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full_computed_pka.dat
145 lines (145 loc) · 11.8 KB
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full_computed_pka.dat
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pdb, res, temp, exp, charmm, charmm_err, amber, amber_err, propka, pkaani, pypka, h++, mcce, delphi
1BPI, E7, 308, 3.65, 3.36, 0.09, 2.86, 0.12, 4.49, 4.02, 3.49, 3.11, 4.32, 2.39
1BPI, K15, 308, 10.6, 10.19, 0.09, 10.30, 0.10, 10.37, 10.61, 10.58, 10.29, 9.71, 10.53
1BPI, K26, 308, 10.6, 10.20, 0.09, 9.91, 0.10, 10.46, 10.66, 10.47, 10.53, 10.21, 10.55
1BPI, K41, 308, 11.2, 10.29, 0.10, 7.71, 0.11, 10.58, 10.82, 11.32, 11.09, 11.07, 10.36
1BPI, K46, 308, 10.3, 9.93, 0.09, 9.40, 0.10, 10.19, 10.51, 10.3, 10.03, 9.60, 10.15
1BPI, E49, 308, 3.75, 4.03, 0.08, 3.05, 0.11, 4.08, 3.86, 3.69, 3.17, 3.25, 3.08
1BPI, D50, 308, 3.2, 2.35, 0.06, 2.05, 0.09, 2.83, 3.52, 2.83, 1.03, 0.97, 2.44
1BPI, D3, 308, 3.25, 3.04, 0.06, 1.81, 0.07, 3.39, 3.06, 2.91, 1.84, 1.55, 2.84
1BNR, D22, 298, 3.3, 2.85, 0.06, 2.61, 0.09, 3.88, 3.08, 3.67, 2.61, 2.87, 3.31
1BNR, D44, 298, 3.6, 3.83, 0.07, 3.52, 0.06, 3.97, 3.6, 3.86, 2.99, 2.71, 3.49
1BNR, E29, 298, 3.75, 3.78, 0.08, 4.75, 0.10, 4.66, 4.22, 4.26, 3.35, 3.34, 3.25
1BNR, E60, 298, 3.2, 3.33, 0.09, 0.21, 0.12, 4.68, 3.98, 3.44, 3.89, 4.97, 2.58
1BNR, D8, 298, 3.1, 3.42, 0.09, 3.35, 0.10, 3.82, 3.19, 3.02, 1.86, 1.73, 2.47
1BNR, D12, 298, 3.65, 3.83, 0.08, 3.66, 0.08, 3.37, 3.6, 3.23, 2.13, 1.41, 2.82
1BNR, D54, 298, 2.2, 4.00, 0.16, 3.63, 0.16, 4.75, 3.17, 0.88, 0.42, 0.63, 1.98
1BNR, D86, 298, 4.2, 5.21, 0.09, 4.03, 0.08, 4.67, 3.41, 3.99, 3.40, 3.99, 2.66
1BNR, D75, 298, 3.1, 3.25, 0.15, 2.46, 0.41, 6.26, 2.96, 1.33, 0.87, 0.29, 2.12
1BNR, E73, 298, 2.1, 6.58, 0.14, 4.26, 0.18, 7.06, 3.1, 3.09, 0.00, 0.00, 1.59
1BNR, D101, 298, 2, 4.65, 0.08, 3.80, 0.08, 3.55, 2.32, 2.76, 0.99, 0.61, 2.76
1BNR, D93, 298, <2.0, 3.27, 0.11, 2.17, 0.15, 3.14, 2.45, 1.74, 0.34, 1.03, 2.25
1BEO, D21, 313, 2.49, 3.06, 0.12, 1.62, 0.14, 1.63, 2.92, 1.56, 0.54, 0.00, 2.69
1BEO, D30, 313, 2.51, 3.54, 0.06, 3.07, 0.08, 3.17, 3.11, 3.2, 3.16, 3.37, 3.47
1BEO, K61, 313, 10.1, 10.29, 0.09, 7.63, 0.10, 10.3, 10.49, 10.58, 10.39, 10.19, 10.75
1BEO, D72, 313, 2.61, 3.43, 0.06, 2.99, 0.07, 3.83, 3.41, 3.16, 2.70, 2.77, 3.51
1BEO, K94, 313, 9.4, 9.94, 0.10, 9.78, 0.10, 10.26, 10.38, 11.2, 11.13, 10.44, 10.92
6QFS_T39D, D39, 298, 5, 5.29, 0.08, 4.85, 0.15, 3.99, 3.98, 4.23, 4.85, 5.13, 3.98
6QFS_T39D_T66H, D39, 298, 4.07, 5.74, 0.06, 4.31, 0.13, 3.96, 4.04, 3.98, 4.43, 5.11, 3.85
6QFS_S43D, D43, 298, 4.37, 6.35, 0.08, 4.95, 0.12, 3.65, 3.62, 3.73, 4.32, 4.40, 3.77
6QFS_S43D_T66H, D43, 298, 4.32, 6.09, 0.08, 4.95, 0.18, 3.64, 3.59, 3.59, 4.06, 4.39, 3.71
6QFS_S61D, D61, 298, 4.49, 5.02, 0.10, 4.79, 0.13, 3.91, 3.94, 4.16, 4.89, 5.41, 3.96
6QFS_S61D_T66H, D61, 298, 4.1, 4.48, 0.09, 3.96, 0.10, 3.73, 3.99, 3.61, 4.53, 5.86, 3.53
3BDC, D19, 298, 2.21, 4.79, 0.08, 4.78, 0.15, 3.21, 2.98, 1.59, 1.23, 2.93, 3.1
3BDC, D21, 298, 6.53, 6.74, 0.12, 5.93, 0.26, 5.44, 3.3, 3.45, 4.76, 3.21, 3.39
3BDC, D40, 298, 3.87, 4.24, 0.06, 3.73, 0.12, 4.3, 3.84, 3.53, 2.92, 2.58, 3.34
3BDC, D71, 298, <2.2, 0.78, 0.27, -0.25, 0.30, 1.76, 2.25, , 0.00, 0.00, 2.56
3BDC, D77, 298, <2.2, 1.28, 0.17, -0.99, 0.18, 1.21, 2.49, , 0.00, 0.00, 2.22
3BDC, D89, 298, 2.16, 2.91, 0.05, 3.04, 0.11, 3.32, 3.03, 2.49, 2.87, 3.91, 2.96
3BDC, D137, 298, 3.8, 3.73, 0.07, 3.54, 0.15, 3.78, 3.36, 3.56, 3.84, 3.65, 3.77
3BDC, D140, 298, 3.86, 4.49, 0.07, 3.83, 0.13, 3.92, 3.74, 3.97, 4.13, 4.16, 3.91
3BDC, E10, 298, 2.82, 2.88, 0.10, 2.51, 0.13, 3, 3.89, 2.81, 1.68, 2.39, 2.93
3BDC, E43, 298, 4.32, 4.35, 0.07, 4.50, 0.15, 4.99, 4.24, 4.44, 4.53, 5.01, 3.96
3BDC, E46, 298, 3.93, 4.90, 0.07, 4.10, 0.14, 3.83, 4.21, 4, 4.04, 5.36, 3.46
3BDC, E51, 298, 3.49, 4.65, 0.08, 3.52, 0.12, 4.62, 4.23, 3.93, 3.85, 4.23, 3.69
3BDC, E61, 298, 3.76, 3.63, 0.11, 3.72, 0.15, 3.6, 4.31, 2.83, 2.82, 3.10, 3.17
3BDC, E67, 298, 3.31, 3.92, 0.09, 3.50, 0.15, 4.72, 4.28, 3.54, 3.71, 4.23, 3.25
3BDC, E69, 298, 3.26, 5.57, 0.14, 4.46, 0.17, 2.71, 3.82, 0.49, 0.00, 0.00, 2.13
3BDC, E95, 298, 3.81, 4.65, 0.08, 4.48, 0.13, 5.09, 4.03, 3.41, 2.97, 3.46, 3.16
3BDC, E116, 298, 3.89, 5.08, 0.09, 3.53, 0.16, 4.3, 3.92, 3.51, 2.86, 3.63, 3.22
3BDC, E123, 298, 3.75, 5.06, 0.09, 4.39, 0.15, 3.93, 3.91, 1.85, 2.16, 3.33, 2.76
3BDC, E129, 298, 3.76, 4.14, 0.07, 0.28, 0.13, 3.37, 3.76, 2.98, 2.24, 3.26, 3.22
3BDC, E136, 298, 4.49, 4.57, 0.08, 4.03, 0.16, 4.42, 3.96, 3.57, 4.17, 4.60, 3.52
1CLB, K7, 300, 11.36, 11.01, 0.11, 10.43, 0.11, 10.63, 10.95, 11.33, 12.00, 13.05, 12.48
1CLB, K12, 300, 11.06, 10.96, 0.10, 10.99, 0.11, 10.62, 10.72, 11.39, 12.00, 12.49, 12.24
1CLB, K16, 300, 11.06, 11.81, 0.11, 11.89, 0.14, 11.22, 10.54, , 12.00, 14.00,
1CLB, K29, 300, 11.28, 11.06, 0.12, 9.37, 0.13, 10.23, 11.15, 10.65, 11.50, 10.83, 12.33
1CLB, K41, 300, 10.93, 10.69, 0.10, 9.83, 0.11, 10.48, 10.68, 11.18, 12.00, 12.26, 12.03
1CLB, K55, 300, 12.12, 11.75, 0.12, 11.30, 0.12, 10.43, 10.53, 11.5, 12.00, 13.97, 12.82
1CLB, K71, 300, 10.72, 10.39, 0.10, 7.63, 0.11, 10.16, 10.6, 10.73, 11.78, 10.87, 12.2
1CLB, K72, 300, 11.33, 10.72, 0.11, 7.88, 0.14, 10.06, 10.9, 10.67, 11.92, 7.62, 12.54
1RGG, D17, 295, 3.72, 3.62, 0.07, 3.40, 0.08, 4.1, 3.75, 3.98, 3.97, 3.70, 3.89
1RGG, D25, 295, 4.87, 5.71, 0.05, 4.84, 0.10, 3.98, 4.44, 4.17, 4.41, 4.68, 4.08
1RGG, D33, 295, 2.39, 5.56, 0.15, 2.69, 0.21, 3.53, 2.24, 1.22, 2.33, 0.00, 3.13
1RGG, D79, 295, 7.37, 7.05, 0.10, 8.48, 0.15, 5.73, 5.53, 5.6, 7.19, 7.24, 4.25
1RGG, D84, 295, 3.01, 3.92, 0.07, 3.56, 0.10, 1.69, 2.44, 1.42, 2.67, 2.48, 3.44
1RGG, D93, 295, 3.09, 4.25, 0.06, 3.72, 0.09, 2.73, 3.12, 3.42, 3.67, 2.86, 3.92
1RGG, E14, 295, 5.02, 4.83, 0.08, 3.69, 0.12, 4.3, 4.14, 3.84, 4.62, 6.68, 3.47
1RGG, E41, 295, 4.14, 4.41, 0.07, 1.80, 0.15, 4.49, 4.09, 3.52, 3.90, 4.13, 3.45
1RGG, E54, 295, 3.42, 5.87, 0.10, 4.60, 0.15, 3.93, 3.72, 2.25, 0.62, 2.01, 2.92
1RGG, E74, 295, 3.47, 5.35, 0.08, 4.97, 0.17, 4.59, 4.3, 4.78, 5.32, 5.84, 3.96
1RGG, E78, 295, 3.13, 6.09, 0.09, 5.26, 0.20, 3.51, 3.57, 3.87, 3.80, 4.52, 3.72
2LZT, E7, 300, 2.6, 2.69, 0.12, 2.28, 0.18, 3.98, 3.55, 2.9, 1.34, 1.06, 2.61
2LZT, K13, 300, 10.5, 11.07, 0.11, 7.18, 0.12, 10.63, 10.69, 10.99, 9.99, 10.18, 10.26
2LZT, D18, 300, 2.8, 3.10, 0.11, 2.40, 0.15, 3.41, 3.02, 3.01, 0.59, 0.27, 2.36
2LZT, K33, 300, 10.6, 9.72, 0.11, 9.33, 0.13, 10.1, 10.77, 9.6, 10.24, 10.35, 10.73
2LZT, E35, 300, 6.1, 7.64, 0.16, 4.54, 0.15, 6.51, 5.43, 4.61, 3.26, 3.48, 2.76
2LZT, D48, 300, 1.4, 1.66, 0.11, 0.71, 0.14, 1.81, 1.94, 1.33, 0.56, 0.00, 2.61
2LZT, D52, 300, 3.6, 5.98, 0.11, 4.55, 0.15, 3.83, 3.6, 2.73, 1.59, 2.91, 2.89
2LZT, D66, 300, 1.2, 0.10, 0.21, -2.07, 0.15, 1.85, 1.87, 2.55, 1.41, 0.80, 2.53
2LZT, D87, 300, 2.2, 2.47, 0.12, 1.91, 0.12, 3.27, 2.4, 1.41, 0.68, 0.00, 2.52
2LZT, K96, 300, 10.8, 9.94, 0.11, 6.78, 0.13, 10.07, 10.64, 11.44, 11.85, 10.15, 10.83
2LZT, K97, 300, 10.3, 10.72, 0.12, 8.07, 0.15, 10.63, 10.41, 11.22, 11.07, 11.33, 11.16
2LZT, D101, 300, 4.5, 4.83, 0.13, 4.28, 0.13, 3.92, 3.67, 3.52, 2.86, 3.23, 3.03
2LZT, K116, 300, 10.4, 9.90, 0.10, 9.16, 0.12, 10.25, 10.42, 10.15, 9.29, 8.46, 10.4
2LZT, D119, 300, 3.5, 2.82, 0.08, 2.00, 0.10, 3.58, 3.08, 2.69, 2.00, 2.70, 2.53
4TRX, E6, 298, 4.8, 5.39, 0.09, 4.91, 0.14, 4.49, 4.1, 4.03, 3.52, 3.76, 3.43
4TRX, E13, 298, 4.4, 4.94, 0.08, 4.77, 0.10, 4.64, 4.34, 4.12, 4.01, 5.39, 3.35
4TRX, D16, 298, 4.1, 4.22, 0.06, 3.53, 0.07, 3.95, 3.98, 3.83, 3.34, 2.77, 3.59
4TRX, D20, 298, 3.8, 3.42, 0.08, 2.81, 0.10, 1.58, 3.42, 1.98, 0.92, 2.07, 2
4TRX, D26, 298, 9.9, 8.80, 0.26, 4.75, 0.29, 6.1, 6.14, 2.47, 1.93, 1.99, 2.79
4TRX, E47, 298, 4.1, 4.33, 0.08, 2.90, 0.11, 4.37, 4.71, 3.71, 2.98, 3.18, 3.21
4TRX, E56, 298, 4.05, 5.40, 0.14, 4.58, 0.14, 4.5, 3.83, 3.35, 1.97, 3.91, 2.39
4TRX, D58, 298, 5.3, 6.95, 0.11, 5.15, 0.22, 4.76, 4.96, 4.75, 5.40, 5.46, 4.26
4TRX, D60, 298, 2.8, 2.99, 0.04, 4.00, 0.07, 3.36, 2.88, 2.29, 0.38, 0.22, 3.04
4TRX, D61, 298, 4.2, 5.71, 0.07, 4.95, 0.09, 4.09, 3.76, 3.22, 3.51, 4.77, 3.22
4TRX, D64, 298, 3.2, 4.27, 0.07, 3.31, 0.11, 3.33, 3.11, 2.57, 3.87, 1.25, 3.03
4TRX, E68, 298, 4.9, 4.91, 0.10, 3.25, 0.15, 4.42, 4.11, 4.05, 3.48, 3.78, 3.52
4TRX, E70, 298, 4.6, 4.31, 0.08, 5.06, 0.12, 4.08, 4.21, 4.07, 4.18, 4.32, 3.47
4TRX, E88, 298, 3.7, 3.92, 0.09, 3.47, 0.12, 4.44, 3.74, 4.19, 3.35, 4.75, 3.14
4TRX, E95, 298, 4.1, 3.36, 0.08, 1.57, 0.11, 4.65, 4.21, 3.88, 2.80, 3.30, 3.39
4TRX, E98, 298, 3.9, 4.27, 0.09, 2.55, 0.16, 4.31, 3.73, 3.93, 3.39, 3.68, 3.23
4TRX, E103, 298, 4.4, 4.78, 0.08, 3.89, 0.08, 4.65, 4.56, 4.39, 4.43, 4.56, 3.73
2RN2, E6, 300, 4.5, 3.69, 0.11, 4.23, 0.14, 4.36, 4.46, 3.54, 3.66, 4.59, 3.45
2RN2, D10, 300, 6.1, 7.98, 0.14, 6.22, 0.18, 7.95, 5.04, 5.65, 6.12, 7.12, 3.95
2RN2, E32, 300, 3.6, 4.17, 0.10, 2.03, 0.18, 3.05, 3.77, 2.78, 2.19, 2.54, 2.95
2RN2, E48, 300, 4.4, 4.87, 0.10, 3.98, 0.18, 6.45, 4.07, 2.59, 2.91, 4.51, 3.3
2RN2, E57, 300, 3.2, 2.95, 0.13, 2.16, 0.16, 3, 3.52, 2.35, 3.05, 2.94, 2.76
2RN2, E61, 300, 3.9, 3.72, 0.10, 2.22, 0.13, 3.42, 3.68, 3.2, 2.16, 2.97, 3.04
2RN2, E64, 300, 4.4, 4.43, 0.09, 4.69, 0.12, 4.51, 4.17, 3.78, 3.62, 4.45, 3.7
2RN2, D70, 300, 2.6, 7.12, 0.14, 3.79, 0.24, 4.97, 3.44, 3.99, 3.31, 3.23, 3.67
2RN2, D94, 300, 3.2, 3.08, 0.07, 2.09, 0.09, 2.6, 2.85, 3.59, 3.31, 3.62, 3.3
2RN2, D108, 300, 3.2, 2.85, 0.09, 1.40, 0.08, 3.55, 3.28, 2.43, 2.56, 3.08, 2.89
2RN2, D102, 300, <2.0, -0.68, 0.10, -1.67, 0.11, 2.38, 2.32, 1.04, 1.63, 1.82, 2.42
2RN2, D134, 300, 4.1, 5.25, 0.08, 4.73, 0.16, 3.19, 3.81, 3.24, 2.94, 1.38, 3.42
2RN2, E119, 300, 4.1, 4.99, 0.09, 4.49, 0.14, 3.28, 3.99, 2.86, 3.15, 3.43, 3.03
2RN2, E129, 300, 3.6, 5.28, 0.12, 3.18, 0.14, 2.66, 3.79, 2.21, 1.37, 1.28, 3.01
2RN2, E131, 300, 4.3, 5.62, 0.09, 4.28, 0.15, 4.82, 4.17, 4.27, 4.53, 5.08, 3.98
2RN2, E135, 300, 4.3, 4.44, 0.09, 3.33, 0.13, 4.4, 4.29, 4.11, 4.39, 4.60, 3.77
2RN2, E147, 300, 4.2, 4.29, 0.08, 3.18, 0.12, 4.68, 4.06, 4.17, 4.34, 4.62, 3.92
2RN2, D148, 300, <2.0, 1.65, 0.25, -0.44, 0.52, 2.85, 2.17, , 0.00, 0.00, 1.92
2RN2, E154, 300, 4.4, 3.93, 0.09, 2.59, 0.13, 4.18, 4.24, 3.29, 3.77, 3.60, 3.41
1OMU, D7, 298, 2.67, 2.57, 0.07, 2.25, 0.08, 3.75, 3.21, 3.38, 3.33, 3.26, 3.62
1OMU, E10, 298, 4.14, 3.85, 0.08, 3.57, 0.11, 4.51, 4.18, 3.17, 3.11, 3.40, 3.62
1OMU, D27, 298, 2.3, 3.95, 0.12, 5.29, 0.20, 2.72, 2.29, 2.43, 3.01, 3.04, 2.85
1OMU, E43, 298, 4.81, 4.55, 0.08, 3.47, 0.10, 4.66, 4.64, 4.33, 4.44, 5.06, 3.84
1OMU, K13, 298, 9.86, 10.29, 0.10, 6.20, 0.12, 11.21, 10.01, 11.28, 11.04, 10.66, 11.1
1OMU, K29, 298, 11.12, 11.37, 0.11, 10.95, 0.11, 11.91, 10.81, 11.71, 12.00, 11.75, 11.45
1OMU, K34, 298, 10.13, 9.25, 0.11, 9.18, 0.11, 10.81, 10.28, 10.43, 11.08, 7.77, 10.5
1OMU, K55, 298, 11.1, 10.35, 0.10, 9.29, 0.10, 11.36, 11.09, 11.02, 11.49, 10.05, 10.62
1NZP, K8, 298, 10.27, 10.34, 0.10, 9.97, 0.11, 10.46, 10.66, 10.42, 10.32, 10.14, 10.73
1NZP, K19, 298, 10.07, 10.33, 0.11, 9.23, 0.12, 10.08, 10.79, 10.87, 10.68, 9.70, 10.63
1NZP, K25, 298, 10.23, 10.39, 0.10, 10.14, 0.10, 10.32, 10.24, 10.68, 10.52, 9.97, 10.82
1NZP, K33, 298, 10.07, 9.76, 0.10, 9.97, 0.11, 10.58, 10.88, 10.39, 10.74, 10.04, 10.69
1NZP, K41, 298, 10.01, 9.94, 0.10, 9.37, 0.11, 10.33, 10.39, 10.41, 10.15, 9.38, 10.69
1NZP, K47, 298, 10.65, 10.40, 0.10, 9.31, 0.12, 11.13, 10.82, 10.81, 10.79, 9.73, 11.25
1NZP, K51, 298, 10.26, 10.45, 0.10, 7.14, 0.13, 10.42, 10.01, 10.54, 10.55, 10.29, 10.76
1NZP, K67, 298, 10.16, 10.29, 0.10, 7.54, 0.11, 10.67, 10.44, 10.82, 10.33, 10.42, 10.63
1NZP, K72, 298, 9.58, 10.96, 0.13, 9.69, 0.15, 11.72, 10.46, 11.67, 10.96, 8.54, 10.42
1NZP, K84, 298, 10.27, 10.26, 0.10, 8.10, 0.12, 10.34, 10.98, 10.71, 10.62, 10.33, 10.95
1LKJ, K13, 298, 10.23, 10.46, 0.12, 11.07, 0.15, 10.49, 10.86, 11.19, 11.34, 11.07, 11.19
1LKJ, K21, 298, 10.55, 11.34, 0.10, 11.78, 0.12, 10.43, 11.07, 11.33, 11.51, 11.47, 11.32
1LKJ, K30, 298, 10.55, 10.63, 0.10, 11.22, 0.11, 10.54, 10.95, 10.94, 11.23, 10.98, 11.14
1LKJ, K75, 298, 9.87, 10.11, 0.13, 7.73, 0.15, 12.01, 10.77, 11.77, 12.00, 12.47, 12.02
1LKJ, K77, 298, 10.55, 11.12, 0.11, 11.37, 0.13, 10.64, 10.61, 11.19, 11.76, 11.36, 11.4
1LKJ, K94, 298, 10.55, 11.07, 0.10, 11.98, 0.12, 10.42, 11.05, 10.96, 11.21, 10.93, 11.19