USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 215 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A1114 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A1142 ASN : amide:sc= -1.33! X(o=-1.3!,f=-1.4) USER MOD Single : A1112 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A1113 GLN : amide:sc= -1.04 K(o=-1,f=-8.2!) USER MOD Single : A1115 THR OG1 : rot -73:sc= 1.13 USER MOD Single : A1118 ASN : amide:sc= 1.17 K(o=1.2,f=-0.00056) USER MOD Single : A1119 HIS : no HD1:sc= -0.054 X(o=-0.054,f=0) USER MOD Single : A1120 GLN : amide:sc= -2.03! C(o=-2!,f=-7.2!) USER MOD Single : A1123 SER OG : rot 160:sc= 0.351 USER MOD Single : A1124 LYS NZ :NH3+ -109:sc= 0.00905 (180deg=0) USER MOD Single : A1125 ASN : amide:sc= -0.0692 K(o=-0.069,f=-2!) USER MOD Single : A1128 CYS SG : rot -53:sc= -0.171 USER MOD Single : A1130 THR OG1 : rot 7:sc= 1.08 USER MOD Single : A1132 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1138 SER OG : rot -75:sc= 1.35 USER MOD Single : A1141 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A1109 13.225 1.370 0.194 1.00 0.72 N ATOM 81 CA CYS A1109 12.896 1.391 -1.222 1.00 0.49 C ATOM 82 C CYS A1109 13.155 2.759 -1.840 1.00 0.46 C ATOM 83 O CYS A1109 13.574 3.697 -1.153 1.00 0.62 O ATOM 84 CB CYS A1109 11.439 0.980 -1.432 1.00 0.33 C ATOM 85 SG CYS A1109 11.053 -0.680 -0.791 1.00 0.47 S ATOM 0 HA CYS A1109 13.546 0.674 -1.724 1.00 0.49 H new ATOM 0 HB2 CYS A1109 10.791 1.709 -0.945 1.00 0.33 H new ATOM 0 HB3 CYS A1109 11.211 1.012 -2.497 1.00 0.33 H new ATOM 90 N LEU A1110 12.913 2.857 -3.141 1.00 0.34 N ATOM 91 CA LEU A1110 13.095 4.096 -3.888 1.00 0.32 C ATOM 92 C LEU A1110 12.250 5.214 -3.285 1.00 0.29 C ATOM 93 O LEU A1110 11.252 4.954 -2.609 1.00 0.30 O ATOM 94 CB LEU A1110 12.663 3.863 -5.334 1.00 0.28 C ATOM 95 CG LEU A1110 13.403 4.649 -6.412 1.00 0.38 C ATOM 96 CD1 LEU A1110 14.896 4.372 -6.354 1.00 0.52 C ATOM 97 CD2 LEU A1110 12.846 4.278 -7.778 1.00 0.39 C ATOM 0 H LEU A1110 12.584 2.077 -3.710 1.00 0.34 H new ATOM 0 HA LEU A1110 14.144 4.390 -3.845 1.00 0.32 H new ATOM 0 HB2 LEU A1110 12.772 2.801 -5.554 1.00 0.28 H new ATOM 0 HB3 LEU A1110 11.601 4.097 -5.412 1.00 0.28 H new ATOM 0 HG LEU A1110 13.254 5.715 -6.239 1.00 0.38 H new ATOM 0 HD11 LEU A1110 15.403 4.943 -7.132 1.00 0.52 H new ATOM 0 HD12 LEU A1110 15.283 4.665 -5.378 1.00 0.52 H new ATOM 0 HD13 LEU A1110 15.075 3.308 -6.510 1.00 0.52 H new ATOM 0 HD21 LEU A1110 13.373 4.838 -8.550 1.00 0.39 H new ATOM 0 HD22 LEU A1110 12.981 3.210 -7.948 1.00 0.39 H new ATOM 0 HD23 LEU A1110 11.784 4.520 -7.816 1.00 0.39 H new ATOM 109 N ASP A1111 12.639 6.455 -3.548 1.00 0.35 N ATOM 110 CA ASP A1111 11.889 7.610 -3.064 1.00 0.38 C ATOM 111 C ASP A1111 10.531 7.668 -3.751 1.00 0.32 C ATOM 112 O ASP A1111 9.566 8.204 -3.206 1.00 0.42 O ATOM 113 CB ASP A1111 12.657 8.912 -3.317 1.00 0.51 C ATOM 114 CG ASP A1111 14.008 8.946 -2.628 1.00 1.37 C ATOM 115 OD1 ASP A1111 15.002 8.484 -3.226 1.00 2.32 O ATOM 116 OD2 ASP A1111 14.079 9.430 -1.476 1.00 1.53 O ATOM 0 H ASP A1111 13.469 6.689 -4.093 1.00 0.35 H new ATOM 0 HA ASP A1111 11.749 7.501 -1.989 1.00 0.38 H new ATOM 0 HB2 ASP A1111 12.799 9.041 -4.390 1.00 0.51 H new ATOM 0 HB3 ASP A1111 12.058 9.754 -2.971 1.00 0.51 H new ATOM 121 N THR A1112 10.468 7.105 -4.952 1.00 0.28 N ATOM 122 CA THR A1112 9.227 7.030 -5.706 1.00 0.31 C ATOM 123 C THR A1112 8.580 5.652 -5.569 1.00 0.24 C ATOM 124 O THR A1112 7.541 5.379 -6.169 1.00 0.30 O ATOM 125 CB THR A1112 9.470 7.347 -7.192 1.00 0.42 C ATOM 126 OG1 THR A1112 10.668 6.696 -7.638 1.00 0.45 O ATOM 127 CG2 THR A1112 9.590 8.848 -7.416 1.00 0.52 C ATOM 0 H THR A1112 11.271 6.691 -5.426 1.00 0.28 H new ATOM 0 HA THR A1112 8.547 7.775 -5.293 1.00 0.31 H new ATOM 0 HB THR A1112 8.618 6.979 -7.764 1.00 0.42 H new ATOM 0 HG1 THR A1112 10.818 6.899 -8.585 1.00 0.45 H new ATOM 0 HG21 THR A1112 9.761 9.045 -8.474 1.00 0.52 H new ATOM 0 HG22 THR A1112 8.669 9.338 -7.100 1.00 0.52 H new ATOM 0 HG23 THR A1112 10.426 9.237 -6.834 1.00 0.52 H new ATOM 135 N GLN A1113 9.204 4.782 -4.784 1.00 0.18 N ATOM 136 CA GLN A1113 8.649 3.467 -4.521 1.00 0.17 C ATOM 137 C GLN A1113 7.961 3.425 -3.173 1.00 0.17 C ATOM 138 O GLN A1113 8.145 4.307 -2.334 1.00 0.23 O ATOM 139 CB GLN A1113 9.736 2.401 -4.547 1.00 0.17 C ATOM 140 CG GLN A1113 10.133 1.971 -5.942 1.00 0.23 C ATOM 141 CD GLN A1113 11.122 0.824 -5.931 1.00 0.35 C ATOM 142 OE1 GLN A1113 11.913 0.680 -4.996 1.00 1.02 O ATOM 143 NE2 GLN A1113 11.086 0.004 -6.965 1.00 0.67 N ATOM 0 H GLN A1113 10.094 4.966 -4.320 1.00 0.18 H new ATOM 0 HA GLN A1113 7.921 3.265 -5.306 1.00 0.17 H new ATOM 0 HB2 GLN A1113 10.617 2.780 -4.029 1.00 0.17 H new ATOM 0 HB3 GLN A1113 9.391 1.529 -3.992 1.00 0.17 H new ATOM 0 HG2 GLN A1113 9.242 1.674 -6.495 1.00 0.23 H new ATOM 0 HG3 GLN A1113 10.569 2.819 -6.471 1.00 0.23 H new ATOM 0 HE21 GLN A1113 10.415 0.161 -7.717 1.00 0.67 H new ATOM 0 HE22 GLN A1113 11.729 -0.786 -7.012 1.00 0.67 H new ATOM 152 N TYR A1114 7.171 2.390 -2.983 1.00 0.15 N ATOM 153 CA TYR A1114 6.544 2.130 -1.706 1.00 0.16 C ATOM 154 C TYR A1114 7.182 0.912 -1.063 1.00 0.15 C ATOM 155 O TYR A1114 7.660 0.010 -1.755 1.00 0.15 O ATOM 156 CB TYR A1114 5.043 1.895 -1.870 1.00 0.18 C ATOM 157 CG TYR A1114 4.319 1.694 -0.557 1.00 0.22 C ATOM 158 CD1 TYR A1114 4.180 2.739 0.345 1.00 0.33 C ATOM 159 CD2 TYR A1114 3.787 0.455 -0.214 1.00 0.21 C ATOM 160 CE1 TYR A1114 3.535 2.558 1.553 1.00 0.39 C ATOM 161 CE2 TYR A1114 3.137 0.267 0.991 1.00 0.26 C ATOM 162 CZ TYR A1114 3.016 1.321 1.871 1.00 0.34 C ATOM 163 OH TYR A1114 2.375 1.138 3.075 1.00 0.41 O ATOM 0 H TYR A1114 6.946 1.708 -3.707 1.00 0.15 H new ATOM 0 HA TYR A1114 6.688 3.003 -1.069 1.00 0.16 H new ATOM 0 HB2 TYR A1114 4.604 2.746 -2.392 1.00 0.18 H new ATOM 0 HB3 TYR A1114 4.887 1.020 -2.500 1.00 0.18 H new ATOM 0 HD1 TYR A1114 4.583 3.710 0.099 1.00 0.33 H new ATOM 0 HD2 TYR A1114 3.884 -0.373 -0.900 1.00 0.21 H new ATOM 0 HE1 TYR A1114 3.438 3.381 2.245 1.00 0.39 H new ATOM 0 HE2 TYR A1114 2.726 -0.700 1.242 1.00 0.26 H new ATOM 0 HH TYR A1114 2.067 0.210 3.144 1.00 0.41 H new ATOM 173 N THR A1115 7.187 0.898 0.253 1.00 0.18 N ATOM 174 CA THR A1115 7.728 -0.209 1.012 1.00 0.20 C ATOM 175 C THR A1115 6.606 -0.910 1.763 1.00 0.23 C ATOM 176 O THR A1115 6.114 -0.400 2.773 1.00 0.31 O ATOM 177 CB THR A1115 8.790 0.272 2.017 1.00 0.26 C ATOM 178 OG1 THR A1115 9.699 1.174 1.371 1.00 0.30 O ATOM 179 CG2 THR A1115 9.563 -0.905 2.593 1.00 0.27 C ATOM 0 H THR A1115 6.816 1.655 0.827 1.00 0.18 H new ATOM 0 HA THR A1115 8.201 -0.900 0.314 1.00 0.20 H new ATOM 0 HB THR A1115 8.282 0.786 2.832 1.00 0.26 H new ATOM 0 HG1 THR A1115 10.286 0.671 0.769 1.00 0.30 H new ATOM 0 HG21 THR A1115 10.308 -0.540 3.300 1.00 0.27 H new ATOM 0 HG22 THR A1115 8.874 -1.577 3.105 1.00 0.27 H new ATOM 0 HG23 THR A1115 10.062 -1.443 1.786 1.00 0.27 H new ATOM 187 N CYS A1116 6.184 -2.058 1.255 1.00 0.26 N ATOM 188 CA CYS A1116 5.117 -2.825 1.886 1.00 0.34 C ATOM 189 C CYS A1116 5.550 -3.362 3.251 1.00 0.40 C ATOM 190 O CYS A1116 6.732 -3.293 3.601 1.00 0.37 O ATOM 191 CB CYS A1116 4.670 -3.960 0.966 1.00 0.45 C ATOM 192 SG CYS A1116 3.747 -3.387 -0.495 1.00 0.65 S ATOM 0 H CYS A1116 6.563 -2.480 0.407 1.00 0.26 H new ATOM 0 HA CYS A1116 4.270 -2.159 2.053 1.00 0.34 H new ATOM 0 HB2 CYS A1116 5.547 -4.517 0.637 1.00 0.45 H new ATOM 0 HB3 CYS A1116 4.046 -4.652 1.532 1.00 0.45 H new ATOM 197 N ASP A1117 4.595 -3.887 4.014 1.00 0.56 N ATOM 198 CA ASP A1117 4.842 -4.291 5.401 1.00 0.69 C ATOM 199 C ASP A1117 6.012 -5.268 5.507 1.00 0.65 C ATOM 200 O ASP A1117 6.911 -5.082 6.330 1.00 0.71 O ATOM 201 CB ASP A1117 3.579 -4.910 6.009 1.00 0.93 C ATOM 202 CG ASP A1117 3.745 -5.255 7.480 1.00 1.83 C ATOM 203 OD1 ASP A1117 4.254 -6.356 7.784 1.00 2.09 O ATOM 204 OD2 ASP A1117 3.384 -4.425 8.342 1.00 2.62 O ATOM 0 H ASP A1117 3.639 -4.044 3.696 1.00 0.56 H new ATOM 0 HA ASP A1117 5.107 -3.395 5.962 1.00 0.69 H new ATOM 0 HB2 ASP A1117 2.747 -4.215 5.895 1.00 0.93 H new ATOM 0 HB3 ASP A1117 3.319 -5.812 5.455 1.00 0.93 H new ATOM 209 N ASN A1118 6.025 -6.283 4.652 1.00 0.69 N ATOM 210 CA ASN A1118 7.091 -7.285 4.683 1.00 0.75 C ATOM 211 C ASN A1118 8.274 -6.872 3.812 1.00 0.59 C ATOM 212 O ASN A1118 8.982 -7.720 3.266 1.00 0.65 O ATOM 213 CB ASN A1118 6.574 -8.658 4.249 1.00 0.98 C ATOM 214 CG ASN A1118 5.647 -9.279 5.273 1.00 1.77 C ATOM 215 OD1 ASN A1118 6.094 -9.961 6.198 1.00 2.75 O ATOM 216 ND2 ASN A1118 4.351 -9.058 5.113 1.00 2.02 N ATOM 0 H ASN A1118 5.318 -6.437 3.933 1.00 0.69 H new ATOM 0 HA ASN A1118 7.434 -7.353 5.715 1.00 0.75 H new ATOM 0 HB2 ASN A1118 6.048 -8.561 3.299 1.00 0.98 H new ATOM 0 HB3 ASN A1118 7.420 -9.324 4.078 1.00 0.98 H new ATOM 0 HD21 ASN A1118 3.681 -9.458 5.769 1.00 2.02 H new ATOM 0 HD22 ASN A1118 4.023 -8.487 4.334 1.00 2.02 H new ATOM 223 N HIS A1119 8.476 -5.561 3.696 1.00 0.46 N ATOM 224 CA HIS A1119 9.613 -4.989 2.971 1.00 0.41 C ATOM 225 C HIS A1119 9.629 -5.408 1.509 1.00 0.44 C ATOM 226 O HIS A1119 10.542 -6.102 1.057 1.00 0.79 O ATOM 227 CB HIS A1119 10.943 -5.367 3.632 1.00 0.51 C ATOM 228 CG HIS A1119 11.183 -4.691 4.945 1.00 0.63 C ATOM 229 ND1 HIS A1119 12.136 -5.118 5.842 1.00 0.94 N ATOM 230 CD2 HIS A1119 10.598 -3.607 5.507 1.00 0.78 C ATOM 231 CE1 HIS A1119 12.125 -4.329 6.899 1.00 1.05 C ATOM 232 NE2 HIS A1119 11.202 -3.403 6.720 1.00 0.93 N ATOM 0 H HIS A1119 7.855 -4.862 4.103 1.00 0.46 H new ATOM 0 HA HIS A1119 9.492 -3.907 3.012 1.00 0.41 H new ATOM 0 HB2 HIS A1119 10.969 -6.447 3.780 1.00 0.51 H new ATOM 0 HB3 HIS A1119 11.758 -5.119 2.953 1.00 0.51 H new ATOM 0 HD2 HIS A1119 9.803 -3.014 5.079 1.00 0.78 H new ATOM 0 HE1 HIS A1119 12.764 -4.425 7.765 1.00 1.05 H new ATOM 0 HE2 HIS A1119 10.975 -2.657 7.377 1.00 0.93 H new ATOM 241 N GLN A1120 8.620 -4.991 0.767 1.00 0.40 N ATOM 242 CA GLN A1120 8.608 -5.206 -0.665 1.00 0.38 C ATOM 243 C GLN A1120 8.580 -3.867 -1.381 1.00 0.29 C ATOM 244 O GLN A1120 7.757 -3.005 -1.068 1.00 0.39 O ATOM 245 CB GLN A1120 7.419 -6.072 -1.082 1.00 0.49 C ATOM 246 CG GLN A1120 7.386 -6.410 -2.568 1.00 0.50 C ATOM 247 CD GLN A1120 8.588 -7.215 -3.034 1.00 1.05 C ATOM 248 OE1 GLN A1120 9.698 -7.079 -2.514 1.00 1.91 O ATOM 249 NE2 GLN A1120 8.373 -8.069 -4.017 1.00 1.51 N ATOM 0 H GLN A1120 7.802 -4.503 1.132 1.00 0.40 H new ATOM 0 HA GLN A1120 9.515 -5.740 -0.947 1.00 0.38 H new ATOM 0 HB2 GLN A1120 7.440 -6.999 -0.510 1.00 0.49 H new ATOM 0 HB3 GLN A1120 6.496 -5.555 -0.817 1.00 0.49 H new ATOM 0 HG2 GLN A1120 6.477 -6.971 -2.785 1.00 0.50 H new ATOM 0 HG3 GLN A1120 7.334 -5.485 -3.142 1.00 0.50 H new ATOM 0 HE21 GLN A1120 7.441 -8.155 -4.423 1.00 1.51 H new ATOM 0 HE22 GLN A1120 9.138 -8.643 -4.370 1.00 1.51 H new ATOM 258 N CYS A1121 9.500 -3.691 -2.315 1.00 0.21 N ATOM 259 CA CYS A1121 9.609 -2.447 -3.055 1.00 0.21 C ATOM 260 C CYS A1121 8.761 -2.487 -4.315 1.00 0.20 C ATOM 261 O CYS A1121 9.032 -3.257 -5.239 1.00 0.34 O ATOM 262 CB CYS A1121 11.067 -2.168 -3.416 1.00 0.34 C ATOM 263 SG CYS A1121 12.143 -1.918 -1.970 1.00 0.42 S ATOM 0 H CYS A1121 10.185 -4.399 -2.579 1.00 0.21 H new ATOM 0 HA CYS A1121 9.241 -1.643 -2.417 1.00 0.21 H new ATOM 0 HB2 CYS A1121 11.452 -3.001 -4.005 1.00 0.34 H new ATOM 0 HB3 CYS A1121 11.112 -1.282 -4.049 1.00 0.34 H new ATOM 268 N ILE A1122 7.725 -1.670 -4.334 1.00 0.15 N ATOM 269 CA ILE A1122 6.860 -1.553 -5.495 1.00 0.14 C ATOM 270 C ILE A1122 6.680 -0.093 -5.865 1.00 0.14 C ATOM 271 O ILE A1122 7.078 0.794 -5.119 1.00 0.18 O ATOM 272 CB ILE A1122 5.474 -2.172 -5.248 1.00 0.14 C ATOM 273 CG1 ILE A1122 4.777 -1.474 -4.080 1.00 0.13 C ATOM 274 CG2 ILE A1122 5.597 -3.668 -4.994 1.00 0.19 C ATOM 275 CD1 ILE A1122 3.374 -1.974 -3.835 1.00 0.17 C ATOM 0 H ILE A1122 7.460 -1.072 -3.551 1.00 0.15 H new ATOM 0 HA ILE A1122 7.342 -2.097 -6.307 1.00 0.14 H new ATOM 0 HB ILE A1122 4.865 -2.029 -6.140 1.00 0.14 H new ATOM 0 HG12 ILE A1122 5.369 -1.616 -3.176 1.00 0.13 H new ATOM 0 HG13 ILE A1122 4.744 -0.402 -4.274 1.00 0.13 H new ATOM 0 HG21 ILE A1122 4.607 -4.090 -4.821 1.00 0.19 H new ATOM 0 HG22 ILE A1122 6.050 -4.148 -5.861 1.00 0.19 H new ATOM 0 HG23 ILE A1122 6.222 -3.838 -4.117 1.00 0.19 H new ATOM 0 HD11 ILE A1122 2.938 -1.437 -2.993 1.00 0.17 H new ATOM 0 HD12 ILE A1122 2.768 -1.807 -4.725 1.00 0.17 H new ATOM 0 HD13 ILE A1122 3.402 -3.040 -3.610 1.00 0.17 H new ATOM 287 N SER A1123 6.090 0.150 -7.014 1.00 0.16 N ATOM 288 CA SER A1123 5.772 1.502 -7.434 1.00 0.17 C ATOM 289 C SER A1123 4.636 2.053 -6.586 1.00 0.15 C ATOM 290 O SER A1123 3.726 1.319 -6.201 1.00 0.17 O ATOM 291 CB SER A1123 5.377 1.501 -8.913 1.00 0.24 C ATOM 292 OG SER A1123 4.773 2.727 -9.299 1.00 0.33 O ATOM 0 H SER A1123 5.818 -0.574 -7.680 1.00 0.16 H new ATOM 0 HA SER A1123 6.648 2.137 -7.301 1.00 0.17 H new ATOM 0 HB2 SER A1123 6.261 1.323 -9.525 1.00 0.24 H new ATOM 0 HB3 SER A1123 4.686 0.680 -9.104 1.00 0.24 H new ATOM 0 HG SER A1123 4.826 2.825 -10.273 1.00 0.33 H new ATOM 298 N LYS A1124 4.684 3.349 -6.298 1.00 0.17 N ATOM 299 CA LYS A1124 3.598 4.003 -5.582 1.00 0.19 C ATOM 300 C LYS A1124 2.352 4.066 -6.461 1.00 0.22 C ATOM 301 O LYS A1124 1.263 4.399 -5.991 1.00 0.25 O ATOM 302 CB LYS A1124 3.997 5.409 -5.129 1.00 0.23 C ATOM 303 CG LYS A1124 4.999 5.425 -3.986 1.00 0.25 C ATOM 304 CD LYS A1124 5.301 6.844 -3.536 1.00 0.25 C ATOM 305 CE LYS A1124 6.295 6.868 -2.387 1.00 0.30 C ATOM 306 NZ LYS A1124 6.534 8.249 -1.890 1.00 1.24 N ATOM 0 H LYS A1124 5.459 3.963 -6.548 1.00 0.17 H new ATOM 0 HA LYS A1124 3.379 3.414 -4.692 1.00 0.19 H new ATOM 0 HB2 LYS A1124 4.419 5.948 -5.977 1.00 0.23 H new ATOM 0 HB3 LYS A1124 3.101 5.949 -4.822 1.00 0.23 H new ATOM 0 HG2 LYS A1124 4.606 4.851 -3.147 1.00 0.25 H new ATOM 0 HG3 LYS A1124 5.921 4.937 -4.301 1.00 0.25 H new ATOM 0 HD2 LYS A1124 5.700 7.415 -4.375 1.00 0.25 H new ATOM 0 HD3 LYS A1124 4.377 7.333 -3.228 1.00 0.25 H new ATOM 0 HE2 LYS A1124 5.922 6.248 -1.572 1.00 0.30 H new ATOM 0 HE3 LYS A1124 7.239 6.431 -2.714 1.00 0.30 H new ATOM 0 HZ1 LYS A1124 7.490 8.555 -2.161 1.00 1.24 H new ATOM 0 HZ2 LYS A1124 5.833 8.894 -2.307 1.00 1.24 H new ATOM 0 HZ3 LYS A1124 6.446 8.265 -0.854 1.00 1.24 H new ATOM 320 N ASN A1125 2.524 3.749 -7.743 1.00 0.24 N ATOM 321 CA ASN A1125 1.398 3.643 -8.663 1.00 0.28 C ATOM 322 C ASN A1125 0.704 2.303 -8.477 1.00 0.26 C ATOM 323 O ASN A1125 -0.456 2.131 -8.842 1.00 0.32 O ATOM 324 CB ASN A1125 1.851 3.783 -10.123 1.00 0.36 C ATOM 325 CG ASN A1125 2.382 5.166 -10.461 1.00 1.03 C ATOM 326 OD1 ASN A1125 2.960 5.855 -9.619 1.00 1.75 O ATOM 327 ND2 ASN A1125 2.192 5.580 -11.702 1.00 1.69 N ATOM 0 H ASN A1125 3.433 3.561 -8.166 1.00 0.24 H new ATOM 0 HA ASN A1125 0.706 4.455 -8.439 1.00 0.28 H new ATOM 0 HB2 ASN A1125 2.626 3.045 -10.327 1.00 0.36 H new ATOM 0 HB3 ASN A1125 1.012 3.554 -10.780 1.00 0.36 H new ATOM 0 HD21 ASN A1125 2.529 6.499 -11.990 1.00 1.69 H new ATOM 0 HD22 ASN A1125 1.709 4.981 -12.371 1.00 1.69 H new ATOM 334 N TRP A1126 1.426 1.356 -7.894 1.00 0.22 N ATOM 335 CA TRP A1126 0.897 0.021 -7.658 1.00 0.22 C ATOM 336 C TRP A1126 0.168 -0.031 -6.321 1.00 0.20 C ATOM 337 O TRP A1126 -0.559 -0.977 -6.035 1.00 0.26 O ATOM 338 CB TRP A1126 2.024 -1.017 -7.674 1.00 0.25 C ATOM 339 CG TRP A1126 2.675 -1.193 -9.017 1.00 0.31 C ATOM 340 CD1 TRP A1126 2.380 -0.525 -10.171 1.00 0.37 C ATOM 341 CD2 TRP A1126 3.731 -2.105 -9.342 1.00 0.38 C ATOM 342 NE1 TRP A1126 3.191 -0.962 -11.189 1.00 0.45 N ATOM 343 CE2 TRP A1126 4.026 -1.932 -10.706 1.00 0.45 C ATOM 344 CE3 TRP A1126 4.457 -3.050 -8.611 1.00 0.44 C ATOM 345 CZ2 TRP A1126 5.014 -2.667 -11.352 1.00 0.54 C ATOM 346 CZ3 TRP A1126 5.437 -3.781 -9.255 1.00 0.55 C ATOM 347 CH2 TRP A1126 5.709 -3.584 -10.614 1.00 0.58 C ATOM 0 H TRP A1126 2.385 1.490 -7.574 1.00 0.22 H new ATOM 0 HA TRP A1126 0.193 -0.212 -8.457 1.00 0.22 H new ATOM 0 HB2 TRP A1126 2.784 -0.724 -6.949 1.00 0.25 H new ATOM 0 HB3 TRP A1126 1.624 -1.977 -7.347 1.00 0.25 H new ATOM 0 HD1 TRP A1126 1.620 0.236 -10.269 1.00 0.37 H new ATOM 0 HE1 TRP A1126 3.174 -0.619 -12.149 1.00 0.45 H new ATOM 0 HE3 TRP A1126 4.255 -3.206 -7.561 1.00 0.44 H new ATOM 0 HZ2 TRP A1126 5.225 -2.518 -12.401 1.00 0.54 H new ATOM 0 HZ3 TRP A1126 6.002 -4.516 -8.701 1.00 0.55 H new ATOM 0 HH2 TRP A1126 6.483 -4.168 -11.089 1.00 0.58 H new ATOM 358 N VAL A1127 0.372 0.990 -5.507 1.00 0.19 N ATOM 359 CA VAL A1127 -0.288 1.084 -4.213 1.00 0.18 C ATOM 360 C VAL A1127 -1.777 1.351 -4.394 1.00 0.19 C ATOM 361 O VAL A1127 -2.163 2.351 -5.003 1.00 0.23 O ATOM 362 CB VAL A1127 0.332 2.204 -3.351 1.00 0.21 C ATOM 363 CG1 VAL A1127 -0.390 2.340 -2.018 1.00 0.24 C ATOM 364 CG2 VAL A1127 1.810 1.939 -3.134 1.00 0.24 C ATOM 0 H VAL A1127 0.993 1.771 -5.720 1.00 0.19 H new ATOM 0 HA VAL A1127 -0.149 0.132 -3.701 1.00 0.18 H new ATOM 0 HB VAL A1127 0.218 3.147 -3.886 1.00 0.21 H new ATOM 0 HG11 VAL A1127 0.071 3.137 -1.434 1.00 0.24 H new ATOM 0 HG12 VAL A1127 -1.439 2.579 -2.195 1.00 0.24 H new ATOM 0 HG13 VAL A1127 -0.320 1.401 -1.469 1.00 0.24 H new ATOM 0 HG21 VAL A1127 2.237 2.736 -2.525 1.00 0.24 H new ATOM 0 HG22 VAL A1127 1.937 0.984 -2.624 1.00 0.24 H new ATOM 0 HG23 VAL A1127 2.319 1.907 -4.097 1.00 0.24 H new ATOM 374 N CYS A1128 -2.601 0.441 -3.879 1.00 0.19 N ATOM 375 CA CYS A1128 -4.054 0.560 -3.968 1.00 0.26 C ATOM 376 C CYS A1128 -4.504 0.510 -5.430 1.00 0.27 C ATOM 377 O CYS A1128 -5.275 1.350 -5.898 1.00 0.37 O ATOM 378 CB CYS A1128 -4.537 1.851 -3.289 1.00 0.32 C ATOM 379 SG CYS A1128 -6.351 2.002 -3.157 1.00 0.58 S ATOM 0 H CYS A1128 -2.282 -0.396 -3.391 1.00 0.19 H new ATOM 0 HA CYS A1128 -4.503 -0.283 -3.443 1.00 0.26 H new ATOM 0 HB2 CYS A1128 -4.107 1.904 -2.289 1.00 0.32 H new ATOM 0 HB3 CYS A1128 -4.153 2.705 -3.846 1.00 0.32 H new ATOM 0 HG CYS A1128 -6.887 1.836 -4.330 1.00 0.58 H new ATOM 384 N ASP A1129 -4.002 -0.481 -6.151 1.00 0.25 N ATOM 385 CA ASP A1129 -4.343 -0.657 -7.559 1.00 0.30 C ATOM 386 C ASP A1129 -5.123 -1.953 -7.741 1.00 0.37 C ATOM 387 O ASP A1129 -5.312 -2.434 -8.860 1.00 0.41 O ATOM 388 CB ASP A1129 -3.076 -0.677 -8.421 1.00 0.31 C ATOM 389 CG ASP A1129 -2.368 -2.020 -8.407 1.00 0.35 C ATOM 390 OD1 ASP A1129 -2.259 -2.640 -7.323 1.00 0.31 O ATOM 391 OD2 ASP A1129 -1.912 -2.456 -9.485 1.00 0.46 O ATOM 0 H ASP A1129 -3.355 -1.179 -5.785 1.00 0.25 H new ATOM 0 HA ASP A1129 -4.962 0.182 -7.878 1.00 0.30 H new ATOM 0 HB2 ASP A1129 -3.338 -0.422 -9.448 1.00 0.31 H new ATOM 0 HB3 ASP A1129 -2.390 0.092 -8.066 1.00 0.31 H new ATOM 396 N THR A1130 -5.554 -2.509 -6.611 1.00 0.45 N ATOM 397 CA THR A1130 -6.316 -3.756 -6.549 1.00 0.56 C ATOM 398 C THR A1130 -5.586 -4.917 -7.226 1.00 0.61 C ATOM 399 O THR A1130 -6.212 -5.822 -7.779 1.00 0.73 O ATOM 400 CB THR A1130 -7.753 -3.614 -7.115 1.00 0.59 C ATOM 401 OG1 THR A1130 -7.739 -3.266 -8.508 1.00 0.56 O ATOM 402 CG2 THR A1130 -8.531 -2.562 -6.339 1.00 0.65 C ATOM 0 H THR A1130 -5.380 -2.098 -5.694 1.00 0.45 H new ATOM 0 HA THR A1130 -6.406 -3.987 -5.488 1.00 0.56 H new ATOM 0 HB THR A1130 -8.241 -4.582 -7.006 1.00 0.59 H new ATOM 0 HG1 THR A1130 -6.820 -3.303 -8.845 1.00 0.56 H new ATOM 0 HG21 THR A1130 -9.537 -2.476 -6.750 1.00 0.65 H new ATOM 0 HG22 THR A1130 -8.591 -2.854 -5.291 1.00 0.65 H new ATOM 0 HG23 THR A1130 -8.023 -1.601 -6.419 1.00 0.65 H new ATOM 410 N ASP A1131 -4.260 -4.886 -7.180 1.00 0.59 N ATOM 411 CA ASP A1131 -3.460 -5.996 -7.676 1.00 0.69 C ATOM 412 C ASP A1131 -2.411 -6.389 -6.646 1.00 0.67 C ATOM 413 O ASP A1131 -1.899 -5.535 -5.905 1.00 0.53 O ATOM 414 CB ASP A1131 -2.788 -5.644 -9.000 1.00 0.75 C ATOM 415 CG ASP A1131 -2.179 -6.861 -9.670 1.00 0.92 C ATOM 416 OD1 ASP A1131 -2.929 -7.700 -10.208 1.00 1.21 O ATOM 417 OD2 ASP A1131 -0.939 -6.982 -9.671 1.00 0.92 O ATOM 0 H ASP A1131 -3.718 -4.107 -6.806 1.00 0.59 H new ATOM 0 HA ASP A1131 -4.127 -6.841 -7.848 1.00 0.69 H new ATOM 0 HB2 ASP A1131 -3.520 -5.190 -9.669 1.00 0.75 H new ATOM 0 HB3 ASP A1131 -2.011 -4.900 -8.826 1.00 0.75 H new ATOM 422 N ASN A1132 -2.105 -7.683 -6.599 1.00 0.94 N ATOM 423 CA ASN A1132 -1.167 -8.222 -5.622 1.00 1.00 C ATOM 424 C ASN A1132 0.273 -8.042 -6.083 1.00 0.91 C ATOM 425 O ASN A1132 0.852 -8.918 -6.729 1.00 1.06 O ATOM 426 CB ASN A1132 -1.441 -9.707 -5.357 1.00 1.29 C ATOM 427 CG ASN A1132 -2.789 -9.952 -4.712 1.00 1.72 C ATOM 428 OD1 ASN A1132 -2.931 -9.886 -3.490 1.00 2.58 O ATOM 429 ND2 ASN A1132 -3.788 -10.258 -5.523 1.00 2.07 N ATOM 0 H ASN A1132 -2.497 -8.381 -7.231 1.00 0.94 H new ATOM 0 HA ASN A1132 -1.310 -7.666 -4.696 1.00 1.00 H new ATOM 0 HB2 ASN A1132 -1.389 -10.254 -6.298 1.00 1.29 H new ATOM 0 HB3 ASN A1132 -0.658 -10.106 -4.713 1.00 1.29 H new ATOM 0 HD21 ASN A1132 -4.714 -10.449 -5.141 1.00 2.07 H new ATOM 0 HD22 ASN A1132 -3.632 -10.303 -6.530 1.00 2.07 H new ATOM 436 N ASP A1133 0.842 -6.902 -5.743 1.00 0.86 N ATOM 437 CA ASP A1133 2.223 -6.596 -6.081 1.00 0.77 C ATOM 438 C ASP A1133 3.130 -6.883 -4.894 1.00 0.78 C ATOM 439 O ASP A1133 4.343 -7.039 -5.048 1.00 1.28 O ATOM 440 CB ASP A1133 2.365 -5.134 -6.520 1.00 0.67 C ATOM 441 CG ASP A1133 1.185 -4.283 -6.103 1.00 0.58 C ATOM 442 OD1 ASP A1133 0.935 -4.148 -4.893 1.00 1.00 O ATOM 443 OD2 ASP A1133 0.514 -3.701 -6.969 1.00 1.09 O ATOM 0 H ASP A1133 0.365 -6.163 -5.227 1.00 0.86 H new ATOM 0 HA ASP A1133 2.522 -7.232 -6.914 1.00 0.77 H new ATOM 0 HB2 ASP A1133 3.277 -4.717 -6.093 1.00 0.67 H new ATOM 0 HB3 ASP A1133 2.473 -5.093 -7.604 1.00 0.67 H new ATOM 448 N CYS A1134 2.533 -6.963 -3.715 1.00 0.76 N ATOM 449 CA CYS A1134 3.253 -7.334 -2.508 1.00 0.78 C ATOM 450 C CYS A1134 2.666 -8.611 -1.920 1.00 0.85 C ATOM 451 O CYS A1134 1.459 -8.846 -2.008 1.00 1.57 O ATOM 452 CB CYS A1134 3.201 -6.207 -1.476 1.00 0.82 C ATOM 453 SG CYS A1134 4.190 -4.749 -1.931 1.00 1.16 S ATOM 0 H CYS A1134 1.541 -6.774 -3.569 1.00 0.76 H new ATOM 0 HA CYS A1134 4.296 -7.510 -2.771 1.00 0.78 H new ATOM 0 HB2 CYS A1134 2.164 -5.902 -1.337 1.00 0.82 H new ATOM 0 HB3 CYS A1134 3.553 -6.588 -0.517 1.00 0.82 H new ATOM 458 N GLY A1135 3.519 -9.430 -1.316 1.00 1.17 N ATOM 459 CA GLY A1135 3.082 -10.707 -0.777 1.00 1.22 C ATOM 460 C GLY A1135 2.401 -10.578 0.571 1.00 1.18 C ATOM 461 O GLY A1135 2.706 -11.328 1.503 1.00 1.68 O ATOM 0 H GLY A1135 4.511 -9.232 -1.189 1.00 1.17 H new ATOM 0 HA2 GLY A1135 2.396 -11.177 -1.481 1.00 1.22 H new ATOM 0 HA3 GLY A1135 3.943 -11.369 -0.681 1.00 1.22 H new ATOM 465 N ASP A1136 1.476 -9.634 0.666 1.00 1.02 N ATOM 466 CA ASP A1136 0.709 -9.404 1.887 1.00 1.11 C ATOM 467 C ASP A1136 -0.510 -8.534 1.601 1.00 0.93 C ATOM 468 O ASP A1136 -1.580 -8.737 2.178 1.00 1.35 O ATOM 469 CB ASP A1136 1.569 -8.778 3.003 1.00 1.44 C ATOM 470 CG ASP A1136 2.414 -7.594 2.556 1.00 2.10 C ATOM 471 OD1 ASP A1136 1.875 -6.715 1.848 1.00 2.85 O ATOM 472 OD2 ASP A1136 3.618 -7.542 2.885 1.00 2.47 O ATOM 0 H ASP A1136 1.234 -9.005 -0.100 1.00 1.02 H new ATOM 0 HA ASP A1136 0.372 -10.377 2.243 1.00 1.11 H new ATOM 0 HB2 ASP A1136 0.914 -8.456 3.813 1.00 1.44 H new ATOM 0 HB3 ASP A1136 2.227 -9.545 3.411 1.00 1.44 H new ATOM 477 N GLY A1137 -0.352 -7.586 0.686 1.00 0.62 N ATOM 478 CA GLY A1137 -1.451 -6.723 0.306 1.00 0.49 C ATOM 479 C GLY A1137 -1.503 -5.470 1.152 1.00 0.36 C ATOM 480 O GLY A1137 -2.527 -4.783 1.202 1.00 0.36 O ATOM 0 H GLY A1137 0.524 -7.400 0.198 1.00 0.62 H new ATOM 0 HA2 GLY A1137 -1.350 -6.448 -0.744 1.00 0.49 H new ATOM 0 HA3 GLY A1137 -2.390 -7.267 0.405 1.00 0.49 H new ATOM 484 N SER A1138 -0.391 -5.164 1.806 1.00 0.32 N ATOM 485 CA SER A1138 -0.314 -4.013 2.693 1.00 0.28 C ATOM 486 C SER A1138 -0.380 -2.699 1.910 1.00 0.25 C ATOM 487 O SER A1138 -0.766 -1.662 2.456 1.00 0.40 O ATOM 488 CB SER A1138 0.965 -4.088 3.534 1.00 0.33 C ATOM 489 OG SER A1138 2.113 -4.247 2.719 1.00 0.44 O ATOM 0 H SER A1138 0.474 -5.700 1.738 1.00 0.32 H new ATOM 0 HA SER A1138 -1.175 -4.034 3.360 1.00 0.28 H new ATOM 0 HB2 SER A1138 1.063 -3.181 4.130 1.00 0.33 H new ATOM 0 HB3 SER A1138 0.894 -4.922 4.232 1.00 0.33 H new ATOM 0 HG SER A1138 2.156 -5.169 2.391 1.00 0.44 H new ATOM 495 N ASP A1139 -0.029 -2.745 0.628 1.00 0.18 N ATOM 496 CA ASP A1139 -0.119 -1.567 -0.229 1.00 0.18 C ATOM 497 C ASP A1139 -1.584 -1.214 -0.471 1.00 0.20 C ATOM 498 O ASP A1139 -1.947 -0.049 -0.600 1.00 0.29 O ATOM 499 CB ASP A1139 0.572 -1.801 -1.575 1.00 0.19 C ATOM 500 CG ASP A1139 -0.270 -2.636 -2.515 1.00 0.26 C ATOM 501 OD1 ASP A1139 -0.448 -3.842 -2.251 1.00 0.33 O ATOM 502 OD2 ASP A1139 -0.788 -2.080 -3.506 1.00 0.32 O ATOM 0 H ASP A1139 0.319 -3.582 0.161 1.00 0.18 H new ATOM 0 HA ASP A1139 0.385 -0.745 0.279 1.00 0.18 H new ATOM 0 HB2 ASP A1139 0.789 -0.840 -2.042 1.00 0.19 H new ATOM 0 HB3 ASP A1139 1.528 -2.298 -1.409 1.00 0.19 H new ATOM 507 N GLU A1140 -2.421 -2.237 -0.515 1.00 0.22 N ATOM 508 CA GLU A1140 -3.840 -2.051 -0.748 1.00 0.27 C ATOM 509 C GLU A1140 -4.536 -1.615 0.536 1.00 0.31 C ATOM 510 O GLU A1140 -5.562 -0.939 0.502 1.00 0.44 O ATOM 511 CB GLU A1140 -4.464 -3.352 -1.260 1.00 0.29 C ATOM 512 CG GLU A1140 -3.861 -3.865 -2.564 1.00 0.29 C ATOM 513 CD GLU A1140 -4.115 -2.942 -3.739 1.00 0.28 C ATOM 514 OE1 GLU A1140 -5.214 -2.351 -3.809 1.00 0.38 O ATOM 515 OE2 GLU A1140 -3.220 -2.805 -4.603 1.00 0.28 O ATOM 0 H GLU A1140 -2.138 -3.209 -0.391 1.00 0.22 H new ATOM 0 HA GLU A1140 -3.969 -1.273 -1.500 1.00 0.27 H new ATOM 0 HB2 GLU A1140 -4.353 -4.120 -0.495 1.00 0.29 H new ATOM 0 HB3 GLU A1140 -5.533 -3.197 -1.404 1.00 0.29 H new ATOM 0 HG2 GLU A1140 -2.786 -3.992 -2.435 1.00 0.29 H new ATOM 0 HG3 GLU A1140 -4.274 -4.849 -2.786 1.00 0.29 H new ATOM 522 N LYS A1141 -3.961 -1.989 1.674 1.00 0.30 N ATOM 523 CA LYS A1141 -4.601 -1.743 2.959 1.00 0.37 C ATOM 524 C LYS A1141 -4.342 -0.324 3.455 1.00 0.49 C ATOM 525 O LYS A1141 -5.148 0.235 4.195 1.00 0.57 O ATOM 526 CB LYS A1141 -4.139 -2.765 4.004 1.00 0.47 C ATOM 527 CG LYS A1141 -2.793 -2.474 4.643 1.00 0.57 C ATOM 528 CD LYS A1141 -2.416 -3.570 5.625 1.00 0.76 C ATOM 529 CE LYS A1141 -1.136 -3.253 6.377 1.00 0.91 C ATOM 530 NZ LYS A1141 -0.817 -4.302 7.383 1.00 1.55 N ATOM 0 H LYS A1141 -3.058 -2.461 1.732 1.00 0.30 H new ATOM 0 HA LYS A1141 -5.675 -1.855 2.812 1.00 0.37 H new ATOM 0 HB2 LYS A1141 -4.892 -2.822 4.790 1.00 0.47 H new ATOM 0 HB3 LYS A1141 -4.095 -3.747 3.533 1.00 0.47 H new ATOM 0 HG2 LYS A1141 -2.028 -2.392 3.871 1.00 0.57 H new ATOM 0 HG3 LYS A1141 -2.829 -1.514 5.158 1.00 0.57 H new ATOM 0 HD2 LYS A1141 -3.228 -3.711 6.338 1.00 0.76 H new ATOM 0 HD3 LYS A1141 -2.296 -4.511 5.088 1.00 0.76 H new ATOM 0 HE2 LYS A1141 -0.311 -3.163 5.670 1.00 0.91 H new ATOM 0 HE3 LYS A1141 -1.235 -2.289 6.875 1.00 0.91 H new ATOM 0 HZ1 LYS A1141 0.063 -4.053 7.877 1.00 1.55 H new ATOM 0 HZ2 LYS A1141 -1.593 -4.370 8.072 1.00 1.55 H new ATOM 0 HZ3 LYS A1141 -0.698 -5.217 6.904 1.00 1.55 H new ATOM 544 N ASN A1142 -3.226 0.265 3.037 1.00 0.60 N ATOM 545 CA ASN A1142 -2.875 1.616 3.478 1.00 0.81 C ATOM 546 C ASN A1142 -3.509 2.661 2.566 1.00 0.91 C ATOM 547 O ASN A1142 -3.117 3.829 2.569 1.00 1.44 O ATOM 548 CB ASN A1142 -1.349 1.814 3.534 1.00 1.07 C ATOM 549 CG ASN A1142 -0.704 2.005 2.171 1.00 1.37 C ATOM 550 OD1 ASN A1142 -0.587 3.125 1.672 1.00 2.05 O ATOM 551 ND2 ASN A1142 -0.249 0.924 1.572 1.00 1.92 N ATOM 0 H ASN A1142 -2.554 -0.164 2.401 1.00 0.60 H new ATOM 0 HA ASN A1142 -3.267 1.744 4.487 1.00 0.81 H new ATOM 0 HB2 ASN A1142 -1.127 2.682 4.155 1.00 1.07 H new ATOM 0 HB3 ASN A1142 -0.898 0.950 4.021 1.00 1.07 H new ATOM 0 HD21 ASN A1142 0.217 1.000 0.668 1.00 1.92 H new ATOM 0 HD22 ASN A1142 -0.362 0.011 2.013 1.00 1.92 H new