USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 Single : A 7 SER OG : rot -76:sc= 1.29 USER MOD Single : A 9 GLN : amide:sc= -3.2! C(o=-3.2!,f=-4.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -4.06! C(o=-4.1!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -1.5 K(o=-1.5,f=-2.8!) USER MOD Single : A 19 SER OG : rot -170:sc= -0.597 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.744! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.59! C(o=-2.6!,f=-6.5!) USER MOD Single : A 29 ASN : amide:sc= -0.203 K(o=-0.2,f=-2!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 32 THR OG1 : rot -3:sc= 0.32 USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0.869! (180deg=0.718) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.292 -1.641 -3.851 1.00 1.00 N ATOM 43 CA CYS A 4 9.057 -0.953 -2.821 1.00 1.00 C ATOM 44 C CYS A 4 8.617 0.502 -2.727 1.00 1.00 C ATOM 45 O CYS A 4 8.083 1.062 -3.684 1.00 1.00 O ATOM 46 CB CYS A 4 10.543 -1.029 -3.149 1.00 1.00 C ATOM 47 SG CYS A 4 10.943 -0.238 -4.716 1.00 1.00 S ATOM 0 HA CYS A 4 8.878 -1.436 -1.860 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.113 -0.555 -2.350 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.851 -2.074 -3.184 1.00 1.00 H new ATOM 52 N ILE A 5 8.844 1.111 -1.569 1.00 1.00 N ATOM 53 CA ILE A 5 8.469 2.506 -1.353 1.00 1.00 C ATOM 54 C ILE A 5 9.502 3.428 -1.976 1.00 1.00 C ATOM 55 O ILE A 5 10.647 3.472 -1.545 1.00 1.00 O ATOM 56 CB ILE A 5 8.367 2.788 0.135 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.383 1.824 0.787 1.00 1.00 C ATOM 58 CG2 ILE A 5 7.943 4.233 0.382 1.00 1.00 C ATOM 59 CD1 ILE A 5 8.054 1.030 1.897 1.00 1.00 C ATOM 0 H ILE A 5 9.285 0.663 -0.766 1.00 1.00 H new ATOM 0 HA ILE A 5 7.502 2.686 -1.822 1.00 1.00 H new ATOM 0 HB ILE A 5 9.350 2.640 0.583 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.538 2.380 1.192 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.985 1.142 0.036 1.00 1.00 H new ATOM 0 HG21 ILE A 5 7.876 4.414 1.455 1.00 1.00 H new ATOM 0 HG22 ILE A 5 8.679 4.908 -0.055 1.00 1.00 H new ATOM 0 HG23 ILE A 5 6.971 4.410 -0.077 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.331 0.350 2.346 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.884 0.456 1.484 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.429 1.714 2.658 1.00 1.00 H new ATOM 71 N PRO A 6 9.102 4.191 -2.994 1.00 1.00 N ATOM 72 CA PRO A 6 10.002 5.124 -3.678 1.00 1.00 C ATOM 73 C PRO A 6 10.298 6.357 -2.838 1.00 1.00 C ATOM 74 O PRO A 6 9.555 6.686 -1.919 1.00 1.00 O ATOM 75 CB PRO A 6 9.261 5.485 -4.955 1.00 1.00 C ATOM 76 CG PRO A 6 7.814 5.247 -4.661 1.00 1.00 C ATOM 77 CD PRO A 6 7.745 4.220 -3.552 1.00 1.00 C ATOM 0 HA PRO A 6 10.979 4.681 -3.871 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.439 6.524 -5.231 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.597 4.871 -5.790 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.326 6.173 -4.358 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.295 4.889 -5.550 1.00 1.00 H new ATOM 0 HD2 PRO A 6 7.011 4.500 -2.797 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.452 3.242 -3.934 1.00 1.00 H new ATOM 85 N SER A 7 11.398 7.024 -3.159 1.00 1.00 N ATOM 86 CA SER A 7 11.814 8.222 -2.433 1.00 1.00 C ATOM 87 C SER A 7 10.674 9.233 -2.352 1.00 1.00 C ATOM 88 O SER A 7 10.151 9.675 -3.376 1.00 1.00 O ATOM 89 CB SER A 7 13.019 8.854 -3.122 1.00 1.00 C ATOM 90 OG SER A 7 13.931 7.849 -3.541 1.00 1.00 O ATOM 0 H SER A 7 12.022 6.757 -3.920 1.00 1.00 H new ATOM 0 HA SER A 7 12.088 7.931 -1.419 1.00 1.00 H new ATOM 0 HB2 SER A 7 12.690 9.437 -3.982 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.516 9.544 -2.440 1.00 1.00 H new ATOM 0 HG SER A 7 14.426 7.513 -2.765 1.00 1.00 H new ATOM 96 N GLY A 8 10.300 9.600 -1.129 1.00 1.00 N ATOM 97 CA GLY A 8 9.229 10.569 -0.909 1.00 1.00 C ATOM 98 C GLY A 8 8.048 9.934 -0.186 1.00 1.00 C ATOM 99 O GLY A 8 7.304 10.612 0.522 1.00 1.00 O ATOM 0 H GLY A 8 10.723 9.240 -0.274 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.608 11.407 -0.324 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.898 10.972 -1.866 1.00 1.00 H new ATOM 103 N GLN A 9 7.877 8.631 -0.370 1.00 1.00 N ATOM 104 CA GLN A 9 6.784 7.901 0.263 1.00 1.00 C ATOM 105 C GLN A 9 7.215 7.374 1.625 1.00 1.00 C ATOM 106 O GLN A 9 8.406 7.250 1.903 1.00 1.00 O ATOM 107 CB GLN A 9 6.350 6.743 -0.631 1.00 1.00 C ATOM 108 CG GLN A 9 5.316 7.198 -1.659 1.00 1.00 C ATOM 109 CD GLN A 9 5.066 6.095 -2.679 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.245 6.295 -3.880 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.650 4.929 -2.200 1.00 1.00 N ATOM 0 H GLN A 9 8.483 8.056 -0.955 1.00 1.00 H new ATOM 0 HA GLN A 9 5.943 8.581 0.404 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.219 6.330 -1.143 1.00 1.00 H new ATOM 0 HB3 GLN A 9 5.931 5.944 -0.019 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.384 7.457 -1.157 1.00 1.00 H new ATOM 0 HG3 GLN A 9 5.667 8.098 -2.164 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.515 4.809 -1.196 1.00 1.00 H new ATOM 0 HE22 GLN A 9 4.465 4.153 -2.836 1.00 1.00 H new ATOM 120 N PRO A 10 6.243 7.062 2.495 1.00 1.00 N ATOM 121 CA PRO A 10 6.517 6.550 3.846 1.00 1.00 C ATOM 122 C PRO A 10 6.923 5.079 3.843 1.00 1.00 C ATOM 123 O PRO A 10 6.288 4.250 3.190 1.00 1.00 O ATOM 124 CB PRO A 10 5.200 6.746 4.584 1.00 1.00 C ATOM 125 CG PRO A 10 4.144 6.759 3.527 1.00 1.00 C ATOM 126 CD PRO A 10 4.802 7.189 2.236 1.00 1.00 C ATOM 0 HA PRO A 10 7.355 7.070 4.311 1.00 1.00 H new ATOM 0 HB2 PRO A 10 5.028 5.942 5.299 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.202 7.679 5.148 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.697 5.771 3.419 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.341 7.445 3.795 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.492 6.558 1.403 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.534 8.213 1.977 1.00 1.00 H new ATOM 134 N CYS A 11 7.985 4.764 4.579 1.00 1.00 N ATOM 135 CA CYS A 11 8.485 3.395 4.674 1.00 1.00 C ATOM 136 C CYS A 11 8.499 2.939 6.127 1.00 1.00 C ATOM 137 O CYS A 11 8.836 3.710 7.026 1.00 1.00 O ATOM 138 CB CYS A 11 9.895 3.316 4.094 1.00 1.00 C ATOM 139 SG CYS A 11 11.120 4.105 5.157 1.00 1.00 S ATOM 0 H CYS A 11 8.519 5.443 5.122 1.00 1.00 H new ATOM 0 HA CYS A 11 7.825 2.740 4.105 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.166 2.271 3.946 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.909 3.791 3.113 1.00 1.00 H new ATOM 144 N PRO A 12 8.136 1.671 6.375 1.00 1.00 N ATOM 145 CA PRO A 12 8.110 1.104 7.730 1.00 1.00 C ATOM 146 C PRO A 12 9.509 0.760 8.228 1.00 1.00 C ATOM 147 O PRO A 12 9.828 0.954 9.402 1.00 1.00 O ATOM 148 CB PRO A 12 7.260 -0.151 7.585 1.00 1.00 C ATOM 149 CG PRO A 12 7.372 -0.551 6.149 1.00 1.00 C ATOM 150 CD PRO A 12 7.726 0.689 5.360 1.00 1.00 C ATOM 0 HA PRO A 12 7.711 1.807 8.461 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.618 -0.944 8.242 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.223 0.045 7.857 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.137 -1.317 6.023 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.433 -0.976 5.795 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.531 0.492 4.652 1.00 1.00 H new ATOM 0 HD3 PRO A 12 6.874 1.048 4.783 1.00 1.00 H new ATOM 158 N TYR A 13 10.343 0.254 7.325 1.00 1.00 N ATOM 159 CA TYR A 13 11.716 -0.114 7.664 1.00 1.00 C ATOM 160 C TYR A 13 12.641 0.180 6.493 1.00 1.00 C ATOM 161 O TYR A 13 12.188 0.368 5.364 1.00 1.00 O ATOM 162 CB TYR A 13 11.796 -1.598 8.008 1.00 1.00 C ATOM 163 CG TYR A 13 10.519 -2.142 8.596 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.245 -1.971 9.941 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.621 -2.821 7.789 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.075 -2.477 10.479 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.450 -3.325 8.329 1.00 1.00 C ATOM 168 CZ TYR A 13 8.183 -3.152 9.670 1.00 1.00 C ATOM 169 OH TYR A 13 7.020 -3.655 10.206 1.00 1.00 O ATOM 0 H TYR A 13 10.092 0.089 6.350 1.00 1.00 H new ATOM 0 HA TYR A 13 12.026 0.473 8.528 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.042 -2.160 7.107 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.610 -1.757 8.715 1.00 1.00 H new ATOM 0 HD1 TYR A 13 10.945 -1.442 10.571 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.834 -2.957 6.739 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.860 -2.344 11.529 1.00 1.00 H new ATOM 0 HE2 TYR A 13 7.747 -3.852 7.701 1.00 1.00 H new ATOM 0 HH TYR A 13 6.502 -4.101 9.504 1.00 1.00 H new ATOM 179 N ASN A 14 13.941 0.208 6.763 1.00 1.00 N ATOM 180 CA ASN A 14 14.932 0.465 5.728 1.00 1.00 C ATOM 181 C ASN A 14 15.017 -0.729 4.781 1.00 1.00 C ATOM 182 O ASN A 14 15.680 -0.666 3.745 1.00 1.00 O ATOM 183 CB ASN A 14 16.295 0.719 6.365 1.00 1.00 C ATOM 184 CG ASN A 14 16.162 1.595 7.596 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.060 1.944 8.018 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.296 1.950 8.174 1.00 1.00 N ATOM 0 H ASN A 14 14.333 0.055 7.692 1.00 1.00 H new ATOM 0 HA ASN A 14 14.633 1.347 5.162 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.756 -0.230 6.637 1.00 1.00 H new ATOM 0 HB3 ASN A 14 16.955 1.198 5.642 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.281 2.538 9.007 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.186 1.636 7.787 1.00 1.00 H new ATOM 193 N GLU A 15 14.343 -1.819 5.145 1.00 1.00 N ATOM 194 CA GLU A 15 14.341 -3.033 4.338 1.00 1.00 C ATOM 195 C GLU A 15 13.143 -3.055 3.395 1.00 1.00 C ATOM 196 O GLU A 15 12.878 -4.063 2.740 1.00 1.00 O ATOM 197 CB GLU A 15 14.299 -4.256 5.248 1.00 1.00 C ATOM 198 CG GLU A 15 15.445 -5.215 4.941 1.00 1.00 C ATOM 199 CD GLU A 15 15.350 -6.450 5.827 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.825 -6.394 6.980 1.00 1.00 O ATOM 201 OE2 GLU A 15 14.800 -7.472 5.364 1.00 1.00 O ATOM 0 H GLU A 15 13.789 -1.884 5.999 1.00 1.00 H new ATOM 0 HA GLU A 15 15.253 -3.051 3.741 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.356 -3.939 6.289 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.347 -4.772 5.124 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.412 -5.508 3.892 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.400 -4.715 5.103 1.00 1.00 H new ATOM 208 N ASN A 16 12.415 -1.944 3.332 1.00 1.00 N ATOM 209 CA ASN A 16 11.243 -1.848 2.467 1.00 1.00 C ATOM 210 C ASN A 16 11.343 -0.632 1.556 1.00 1.00 C ATOM 211 O ASN A 16 10.386 -0.286 0.861 1.00 1.00 O ATOM 212 CB ASN A 16 9.977 -1.761 3.315 1.00 1.00 C ATOM 213 CG ASN A 16 8.802 -2.385 2.574 1.00 1.00 C ATOM 214 OD1 ASN A 16 8.982 -3.255 1.722 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.593 -1.940 2.900 1.00 1.00 N ATOM 0 H ASN A 16 12.615 -1.100 3.868 1.00 1.00 H new ATOM 0 HA ASN A 16 11.199 -2.742 1.845 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.131 -2.274 4.264 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.757 -0.719 3.547 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.767 -2.321 2.438 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.491 -1.217 3.612 1.00 1.00 H new ATOM 222 N CYS A 17 12.504 0.017 1.558 1.00 1.00 N ATOM 223 CA CYS A 17 12.719 1.194 0.725 1.00 1.00 C ATOM 224 C CYS A 17 13.258 0.788 -0.638 1.00 1.00 C ATOM 225 O CYS A 17 14.043 -0.155 -0.751 1.00 1.00 O ATOM 226 CB CYS A 17 13.698 2.148 1.400 1.00 1.00 C ATOM 227 SG CYS A 17 12.927 3.714 1.843 1.00 1.00 S ATOM 0 H CYS A 17 13.308 -0.252 2.126 1.00 1.00 H new ATOM 0 HA CYS A 17 11.762 1.699 0.592 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.101 1.677 2.297 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.539 2.335 0.732 1.00 1.00 H new ATOM 232 N CYS A 18 12.841 1.511 -1.670 1.00 1.00 N ATOM 233 CA CYS A 18 13.289 1.237 -3.026 1.00 1.00 C ATOM 234 C CYS A 18 14.799 1.410 -3.103 1.00 1.00 C ATOM 235 O CYS A 18 15.492 0.660 -3.790 1.00 1.00 O ATOM 236 CB CYS A 18 12.600 2.187 -4.000 1.00 1.00 C ATOM 237 SG CYS A 18 10.882 1.738 -4.303 1.00 1.00 S ATOM 0 H CYS A 18 12.191 2.293 -1.591 1.00 1.00 H new ATOM 0 HA CYS A 18 13.032 0.213 -3.295 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.643 3.202 -3.604 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.143 2.190 -4.945 1.00 1.00 H new ATOM 242 N SER A 19 15.298 2.406 -2.380 1.00 1.00 N ATOM 243 CA SER A 19 16.721 2.697 -2.335 1.00 1.00 C ATOM 244 C SER A 19 17.379 1.955 -1.175 1.00 1.00 C ATOM 245 O SER A 19 18.602 1.959 -1.039 1.00 1.00 O ATOM 246 CB SER A 19 16.940 4.196 -2.172 1.00 1.00 C ATOM 247 OG SER A 19 17.008 4.533 -0.792 1.00 1.00 O ATOM 0 H SER A 19 14.727 3.031 -1.811 1.00 1.00 H new ATOM 0 HA SER A 19 17.173 2.365 -3.270 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.861 4.493 -2.673 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.127 4.744 -2.649 1.00 1.00 H new ATOM 0 HG SER A 19 16.990 5.508 -0.692 1.00 1.00 H new ATOM 253 N GLN A 20 16.558 1.325 -0.338 1.00 1.00 N ATOM 254 CA GLN A 20 17.051 0.581 0.817 1.00 1.00 C ATOM 255 C GLN A 20 17.475 1.534 1.930 1.00 1.00 C ATOM 256 O GLN A 20 18.021 1.107 2.947 1.00 1.00 O ATOM 257 CB GLN A 20 18.229 -0.300 0.409 1.00 1.00 C ATOM 258 CG GLN A 20 17.889 -1.140 -0.819 1.00 1.00 C ATOM 259 CD GLN A 20 17.452 -2.536 -0.396 1.00 1.00 C ATOM 260 OE1 GLN A 20 16.353 -2.613 0.346 1.00 1.00 O flip ATOM 261 NE2 GLN A 20 18.096 -3.529 -0.735 1.00 1.00 N flip ATOM 0 H GLN A 20 15.543 1.316 -0.440 1.00 1.00 H new ATOM 0 HA GLN A 20 16.244 -0.050 1.190 1.00 1.00 H new ATOM 0 HB2 GLN A 20 19.097 0.324 0.197 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.501 -0.955 1.237 1.00 1.00 H new ATOM 0 HG2 GLN A 20 17.094 -0.659 -1.389 1.00 1.00 H new ATOM 0 HG3 GLN A 20 18.757 -1.206 -1.475 1.00 1.00 H new ATOM 0 HE21 GLN A 20 18.935 -3.423 -1.306 1.00 1.00 H new ATOM 0 HE22 GLN A 20 17.791 -4.458 -0.445 1.00 1.00 H new ATOM 270 N SER A 21 17.224 2.826 1.735 1.00 1.00 N ATOM 271 CA SER A 21 17.585 3.831 2.727 1.00 1.00 C ATOM 272 C SER A 21 16.341 4.525 3.269 1.00 1.00 C ATOM 273 O SER A 21 15.707 5.308 2.566 1.00 1.00 O ATOM 274 CB SER A 21 18.515 4.861 2.097 1.00 1.00 C ATOM 275 OG SER A 21 19.866 4.436 2.199 1.00 1.00 O ATOM 0 H SER A 21 16.773 3.200 0.900 1.00 1.00 H new ATOM 0 HA SER A 21 18.093 3.336 3.554 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.251 5.006 1.049 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.391 5.824 2.593 1.00 1.00 H new ATOM 0 HG SER A 21 20.452 5.106 1.789 1.00 1.00 H new ATOM 281 N CYS A 22 16.001 4.244 4.524 1.00 1.00 N ATOM 282 CA CYS A 22 14.837 4.858 5.160 1.00 1.00 C ATOM 283 C CYS A 22 15.293 5.959 6.112 1.00 1.00 C ATOM 284 O CYS A 22 16.315 5.826 6.784 1.00 1.00 O ATOM 285 CB CYS A 22 14.037 3.804 5.922 1.00 1.00 C ATOM 286 SG CYS A 22 12.792 3.003 4.895 1.00 1.00 S ATOM 0 H CYS A 22 16.514 3.596 5.121 1.00 1.00 H new ATOM 0 HA CYS A 22 14.198 5.292 4.391 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.719 3.050 6.315 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.551 4.271 6.778 1.00 1.00 H new ATOM 291 N THR A 23 14.537 7.053 6.159 1.00 1.00 N ATOM 292 CA THR A 23 14.876 8.181 7.024 1.00 1.00 C ATOM 293 C THR A 23 13.668 8.603 7.855 1.00 1.00 C ATOM 294 O THR A 23 12.587 8.035 7.721 1.00 1.00 O ATOM 295 CB THR A 23 15.366 9.349 6.167 1.00 1.00 C ATOM 296 OG1 THR A 23 15.202 10.574 6.863 1.00 1.00 O ATOM 297 CG2 THR A 23 14.613 9.399 4.840 1.00 1.00 C ATOM 0 H THR A 23 13.687 7.183 5.610 1.00 1.00 H new ATOM 0 HA THR A 23 15.668 7.879 7.709 1.00 1.00 H new ATOM 0 HB THR A 23 16.425 9.198 5.960 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.521 11.313 6.304 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.977 10.237 4.246 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.776 8.470 4.294 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.547 9.526 5.031 1.00 1.00 H new ATOM 305 N PHE A 24 13.860 9.596 8.720 1.00 1.00 N ATOM 306 CA PHE A 24 12.786 10.091 9.577 1.00 1.00 C ATOM 307 C PHE A 24 12.566 11.584 9.349 1.00 1.00 C ATOM 308 O PHE A 24 13.464 12.394 9.578 1.00 1.00 O ATOM 309 CB PHE A 24 13.140 9.848 11.040 1.00 1.00 C ATOM 310 CG PHE A 24 12.225 8.865 11.724 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.906 9.204 11.976 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.705 7.625 12.107 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.069 8.302 12.611 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.867 6.723 12.741 1.00 1.00 C ATOM 315 CZ PHE A 24 10.549 7.062 12.993 1.00 1.00 C ATOM 0 H PHE A 24 14.752 10.075 8.846 1.00 1.00 H new ATOM 0 HA PHE A 24 11.869 9.557 9.328 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.165 9.482 11.102 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.107 10.797 11.576 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.530 10.172 11.677 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.734 7.360 11.911 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.041 8.567 12.808 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.242 5.755 13.039 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.895 6.359 13.488 1.00 1.00 H new ATOM 325 N LYS A 25 11.365 11.945 8.905 1.00 1.00 N ATOM 326 CA LYS A 25 11.023 13.342 8.657 1.00 1.00 C ATOM 327 C LYS A 25 9.919 13.787 9.607 1.00 1.00 C ATOM 328 O LYS A 25 9.141 12.967 10.094 1.00 1.00 O ATOM 329 CB LYS A 25 10.574 13.520 7.210 1.00 1.00 C ATOM 330 CG LYS A 25 11.674 13.100 6.239 1.00 1.00 C ATOM 331 CD LYS A 25 11.326 13.490 4.806 1.00 1.00 C ATOM 332 CE LYS A 25 12.586 13.683 3.967 1.00 1.00 C ATOM 333 NZ LYS A 25 12.371 13.237 2.561 1.00 1.00 N ATOM 0 H LYS A 25 10.611 11.287 8.709 1.00 1.00 H new ATOM 0 HA LYS A 25 11.905 13.958 8.831 1.00 1.00 H new ATOM 0 HB2 LYS A 25 9.678 12.927 7.028 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.307 14.562 7.034 1.00 1.00 H new ATOM 0 HG2 LYS A 25 12.615 13.568 6.527 1.00 1.00 H new ATOM 0 HG3 LYS A 25 11.823 12.022 6.299 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.701 12.718 4.357 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.742 14.411 4.808 1.00 1.00 H new ATOM 0 HE2 LYS A 25 12.876 14.734 3.978 1.00 1.00 H new ATOM 0 HE3 LYS A 25 13.409 13.121 4.408 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 13.244 13.380 2.014 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 12.118 12.228 2.552 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.601 13.791 2.135 1.00 1.00 H new ATOM 347 N GLU A 26 9.859 15.088 9.875 1.00 1.00 N ATOM 348 CA GLU A 26 8.855 15.637 10.777 1.00 1.00 C ATOM 349 C GLU A 26 7.684 16.223 9.997 1.00 1.00 C ATOM 350 O GLU A 26 7.871 16.862 8.962 1.00 1.00 O ATOM 351 CB GLU A 26 9.481 16.713 11.660 1.00 1.00 C ATOM 352 CG GLU A 26 8.561 17.078 12.822 1.00 1.00 C ATOM 353 CD GLU A 26 9.159 16.600 14.139 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.074 17.275 14.656 1.00 1.00 O ATOM 355 OE2 GLU A 26 8.713 15.552 14.651 1.00 1.00 O ATOM 0 H GLU A 26 10.495 15.781 9.480 1.00 1.00 H new ATOM 0 HA GLU A 26 8.479 14.828 11.404 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.437 16.359 12.047 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.688 17.602 11.064 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.413 18.157 12.852 1.00 1.00 H new ATOM 0 HG3 GLU A 26 7.580 16.626 12.674 1.00 1.00 H new ATOM 362 N ASN A 27 6.475 16.002 10.505 1.00 1.00 N ATOM 363 CA ASN A 27 5.264 16.506 9.866 1.00 1.00 C ATOM 364 C ASN A 27 4.828 17.809 10.522 1.00 1.00 C ATOM 365 O ASN A 27 5.552 18.378 11.339 1.00 1.00 O ATOM 366 CB ASN A 27 4.130 15.482 9.977 1.00 1.00 C ATOM 367 CG ASN A 27 4.633 14.156 10.539 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.684 13.658 10.137 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.877 13.586 11.470 1.00 1.00 N ATOM 0 H ASN A 27 6.308 15.474 11.362 1.00 1.00 H new ATOM 0 HA ASN A 27 5.484 16.683 8.813 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.343 15.876 10.619 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.687 15.318 8.994 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.160 12.698 11.883 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.013 14.037 11.772 1.00 1.00 H new ATOM 376 N GLU A 28 3.636 18.272 10.161 1.00 1.00 N ATOM 377 CA GLU A 28 3.091 19.501 10.715 1.00 1.00 C ATOM 378 C GLU A 28 2.281 19.193 11.967 1.00 1.00 C ATOM 379 O GLU A 28 2.036 20.072 12.793 1.00 1.00 O ATOM 380 CB GLU A 28 2.213 20.200 9.682 1.00 1.00 C ATOM 381 CG GLU A 28 1.827 21.602 10.146 1.00 1.00 C ATOM 382 CD GLU A 28 0.338 21.839 9.923 1.00 1.00 C ATOM 383 OE1 GLU A 28 -0.437 20.862 9.991 1.00 1.00 O ATOM 384 OE2 GLU A 28 -0.049 23.002 9.682 1.00 1.00 O ATOM 0 H GLU A 28 3.028 17.811 9.484 1.00 1.00 H new ATOM 0 HA GLU A 28 3.915 20.163 10.980 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.743 20.261 8.732 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.313 19.611 9.507 1.00 1.00 H new ATOM 0 HG2 GLU A 28 2.068 21.722 11.202 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.407 22.346 9.600 1.00 1.00 H new ATOM 391 N ASN A 29 1.869 17.935 12.100 1.00 1.00 N ATOM 392 CA ASN A 29 1.087 17.502 13.251 1.00 1.00 C ATOM 393 C ASN A 29 1.943 17.538 14.510 1.00 1.00 C ATOM 394 O ASN A 29 1.429 17.444 15.624 1.00 1.00 O ATOM 395 CB ASN A 29 0.557 16.091 13.019 1.00 1.00 C ATOM 396 CG ASN A 29 -0.698 15.854 13.848 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.441 16.789 14.146 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.934 14.602 14.221 1.00 1.00 N ATOM 0 H ASN A 29 2.065 17.198 11.423 1.00 1.00 H new ATOM 0 HA ASN A 29 0.244 18.181 13.380 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.335 15.948 11.962 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.320 15.360 13.286 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.760 14.383 14.778 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.290 13.859 13.950 1.00 1.00 H new ATOM 405 N GLY A 30 3.252 17.676 14.325 1.00 1.00 N ATOM 406 CA GLY A 30 4.183 17.725 15.442 1.00 1.00 C ATOM 407 C GLY A 30 4.742 16.341 15.738 1.00 1.00 C ATOM 408 O GLY A 30 5.328 16.110 16.797 1.00 1.00 O ATOM 0 H GLY A 30 3.691 17.756 13.408 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.999 18.410 15.212 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.678 18.115 16.326 1.00 1.00 H new ATOM 412 N ASN A 31 4.561 15.424 14.796 1.00 1.00 N ATOM 413 CA ASN A 31 5.048 14.060 14.950 1.00 1.00 C ATOM 414 C ASN A 31 6.200 13.808 13.988 1.00 1.00 C ATOM 415 O ASN A 31 6.605 14.701 13.246 1.00 1.00 O ATOM 416 CB ASN A 31 3.919 13.074 14.674 1.00 1.00 C ATOM 417 CG ASN A 31 3.104 12.835 15.938 1.00 1.00 C ATOM 418 OD1 ASN A 31 2.485 13.756 16.472 1.00 1.00 O ATOM 419 ND2 ASN A 31 3.104 11.597 16.417 1.00 1.00 N ATOM 0 H ASN A 31 4.079 15.601 13.915 1.00 1.00 H new ATOM 0 HA ASN A 31 5.402 13.922 15.972 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.274 13.461 13.885 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.331 12.131 14.315 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.576 11.377 17.262 1.00 1.00 H new ATOM 0 HD22 ASN A 31 3.632 10.866 15.941 1.00 1.00 H new ATOM 426 N THR A 32 6.720 12.588 13.999 1.00 1.00 N ATOM 427 CA THR A 32 7.823 12.223 13.118 1.00 1.00 C ATOM 428 C THR A 32 7.628 10.810 12.583 1.00 1.00 C ATOM 429 O THR A 32 7.481 9.859 13.351 1.00 1.00 O ATOM 430 CB THR A 32 9.156 12.342 13.861 1.00 1.00 C ATOM 431 OG1 THR A 32 10.189 12.676 12.946 1.00 1.00 O ATOM 432 CG2 THR A 32 9.509 11.048 14.592 1.00 1.00 C ATOM 0 H THR A 32 6.397 11.835 14.607 1.00 1.00 H new ATOM 0 HA THR A 32 7.839 12.910 12.272 1.00 1.00 H new ATOM 0 HB THR A 32 9.056 13.131 14.606 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.823 12.712 12.038 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.461 11.170 15.108 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.730 10.816 15.318 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.588 10.233 13.872 1.00 1.00 H new ATOM 440 N VAL A 33 7.636 10.677 11.262 1.00 1.00 N ATOM 441 CA VAL A 33 7.467 9.380 10.620 1.00 1.00 C ATOM 442 C VAL A 33 8.707 9.052 9.803 1.00 1.00 C ATOM 443 O VAL A 33 9.672 9.808 9.804 1.00 1.00 O ATOM 444 CB VAL A 33 6.237 9.392 9.715 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.621 8.000 9.628 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.205 10.399 10.223 1.00 1.00 C ATOM 0 H VAL A 33 7.758 11.454 10.613 1.00 1.00 H new ATOM 0 HA VAL A 33 7.327 8.620 11.388 1.00 1.00 H new ATOM 0 HB VAL A 33 6.552 9.694 8.716 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.746 8.029 8.979 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.353 7.303 9.219 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.323 7.671 10.624 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.336 10.393 9.565 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.898 10.127 11.233 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.645 11.396 10.234 1.00 1.00 H new ATOM 456 N LYS A 34 8.679 7.925 9.106 1.00 1.00 N ATOM 457 CA LYS A 34 9.811 7.514 8.286 1.00 1.00 C ATOM 458 C LYS A 34 9.419 7.505 6.813 1.00 1.00 C ATOM 459 O LYS A 34 8.347 7.021 6.452 1.00 1.00 O ATOM 460 CB LYS A 34 10.277 6.126 8.703 1.00 1.00 C ATOM 461 CG LYS A 34 11.409 6.211 9.720 1.00 1.00 C ATOM 462 CD LYS A 34 11.665 4.856 10.374 1.00 1.00 C ATOM 463 CE LYS A 34 13.146 4.496 10.333 1.00 1.00 C ATOM 464 NZ LYS A 34 13.751 4.537 11.695 1.00 1.00 N ATOM 0 H LYS A 34 7.888 7.281 9.091 1.00 1.00 H new ATOM 0 HA LYS A 34 10.625 8.224 8.431 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.441 5.571 9.130 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.612 5.573 7.826 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.318 6.558 9.229 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.160 6.946 10.485 1.00 1.00 H new ATOM 0 HD2 LYS A 34 11.322 4.878 11.408 1.00 1.00 H new ATOM 0 HD3 LYS A 34 11.087 4.087 9.862 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.269 3.500 9.908 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.673 5.189 9.678 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 14.787 4.490 11.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 13.480 5.422 12.169 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 13.409 3.728 12.251 1.00 1.00 H new ATOM 478 N ARG A 35 10.294 8.038 5.967 1.00 1.00 N ATOM 479 CA ARG A 35 10.046 8.085 4.530 1.00 1.00 C ATOM 480 C ARG A 35 11.169 7.373 3.787 1.00 1.00 C ATOM 481 O ARG A 35 12.009 6.714 4.401 1.00 1.00 O ATOM 482 CB ARG A 35 9.943 9.535 4.066 1.00 1.00 C ATOM 483 CG ARG A 35 8.518 10.060 4.210 1.00 1.00 C ATOM 484 CD ARG A 35 8.506 11.500 4.714 1.00 1.00 C ATOM 485 NE ARG A 35 7.211 11.817 5.308 1.00 1.00 N ATOM 486 CZ ARG A 35 6.927 13.038 5.753 1.00 1.00 C ATOM 487 NH1 ARG A 35 7.837 14.000 5.682 1.00 1.00 N ATOM 488 NH2 ARG A 35 5.734 13.297 6.270 1.00 1.00 N ATOM 0 H ARG A 35 11.185 8.445 6.253 1.00 1.00 H new ATOM 0 HA ARG A 35 9.105 7.580 4.314 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.623 10.156 4.650 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.258 9.610 3.025 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.009 10.005 3.248 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.963 9.426 4.901 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.296 11.641 5.451 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.713 12.183 3.890 1.00 1.00 H new ATOM 0 HE ARG A 35 6.506 11.084 5.384 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.756 13.804 5.286 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.618 14.936 6.024 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.032 12.559 6.327 1.00 1.00 H new ATOM 0 HH22 ARG A 35 5.518 14.234 6.611 1.00 1.00 H new ATOM 502 N CYS A 36 11.180 7.501 2.465 1.00 1.00 N ATOM 503 CA CYS A 36 12.203 6.859 1.647 1.00 1.00 C ATOM 504 C CYS A 36 13.145 7.896 1.049 1.00 1.00 C ATOM 505 O CYS A 36 12.716 8.826 0.367 1.00 1.00 O ATOM 506 CB CYS A 36 11.548 6.047 0.535 1.00 1.00 C ATOM 507 SG CYS A 36 12.539 4.615 0.076 1.00 1.00 S ATOM 0 H CYS A 36 10.494 8.042 1.938 1.00 1.00 H new ATOM 0 HA CYS A 36 12.784 6.192 2.283 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.561 5.717 0.860 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.400 6.681 -0.339 1.00 1.00 H new ATOM 512 N ASP A 37 14.435 7.722 1.312 1.00 1.00 N ATOM 513 CA ASP A 37 15.458 8.628 0.808 1.00 1.00 C ATOM 514 C ASP A 37 15.304 8.822 -0.694 1.00 1.00 C ATOM 515 O ASP A 37 15.324 7.814 -1.432 1.00 0.00 O ATOM 516 CB ASP A 37 16.840 8.063 1.125 1.00 1.00 C ATOM 517 CG ASP A 37 17.318 8.572 2.478 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.956 7.959 3.505 1.00 1.00 O ATOM 519 OD2 ASP A 37 18.052 9.581 2.511 1.00 1.00 O ATOM 520 OXT ASP A 37 15.165 9.984 -1.133 1.00 0.00 O ATOM 0 H ASP A 37 14.799 6.954 1.877 1.00 1.00 H new ATOM 0 HA ASP A 37 15.344 9.597 1.293 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.803 6.974 1.130 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.547 8.354 0.348 1.00 1.00 H new