USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 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 136:sc= 0.255 USER MOD Single : A 9 GLN : amide:sc= -1.09 K(o=-1.1,f=-2.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.95! C(o=-4!,f=-11!) USER MOD Single : A 16 ASN : amide:sc= -0.733 K(o=-0.73,f=-2.6!) USER MOD Single : A 19 SER OG : rot -140:sc= -0.732 USER MOD Single : A 20 GLN : amide:sc= -0.916 K(o=-0.92,f=-1.5) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.642! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -4.45! C(o=-4.5!,f=-8.2!) USER MOD Single : A 29 ASN : amide:sc= -0.115 K(o=-0.12,f=-1.8!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -7:sc= 0.0432 USER MOD Single : A 34 LYS NZ :NH3+ 176:sc= 0.361 (180deg=0.115) USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.563 -1.889 -3.972 1.00 1.00 N ATOM 43 CA CYS A 4 9.291 -1.136 -2.962 1.00 1.00 C ATOM 44 C CYS A 4 8.750 0.286 -2.879 1.00 1.00 C ATOM 45 O CYS A 4 8.171 0.795 -3.838 1.00 1.00 O ATOM 46 CB CYS A 4 10.778 -1.111 -3.300 1.00 1.00 C ATOM 47 SG CYS A 4 11.122 -0.237 -4.835 1.00 1.00 S ATOM 0 HA CYS A 4 9.157 -1.621 -1.995 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.324 -0.636 -2.485 1.00 1.00 H new ATOM 0 HB3 CYS A 4 11.147 -2.134 -3.378 1.00 1.00 H new ATOM 52 N ILE A 5 8.942 0.920 -1.729 1.00 1.00 N ATOM 53 CA ILE A 5 8.471 2.285 -1.520 1.00 1.00 C ATOM 54 C ILE A 5 9.429 3.272 -2.166 1.00 1.00 C ATOM 55 O ILE A 5 10.616 3.283 -1.864 1.00 1.00 O ATOM 56 CB ILE A 5 8.365 2.561 -0.029 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.450 1.532 0.627 1.00 1.00 C ATOM 58 CG2 ILE A 5 7.849 3.974 0.224 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.494 1.643 2.146 1.00 1.00 C ATOM 0 H ILE A 5 9.421 0.511 -0.926 1.00 1.00 H new ATOM 0 HA ILE A 5 7.489 2.401 -1.979 1.00 1.00 H new ATOM 0 HB ILE A 5 9.359 2.481 0.412 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.427 1.677 0.279 1.00 1.00 H new ATOM 0 HG13 ILE A 5 7.751 0.529 0.324 1.00 1.00 H new ATOM 0 HG21 ILE A 5 7.781 4.150 1.298 1.00 1.00 H new ATOM 0 HG22 ILE A 5 8.534 4.696 -0.219 1.00 1.00 H new ATOM 0 HG23 ILE A 5 6.862 4.087 -0.225 1.00 1.00 H new ATOM 0 HD11 ILE A 5 6.832 0.897 2.585 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.513 1.473 2.494 1.00 1.00 H new ATOM 0 HD13 ILE A 5 7.169 2.639 2.448 1.00 1.00 H new ATOM 71 N PRO A 6 8.923 4.119 -3.066 1.00 1.00 N ATOM 72 CA PRO A 6 9.750 5.109 -3.760 1.00 1.00 C ATOM 73 C PRO A 6 10.080 6.311 -2.888 1.00 1.00 C ATOM 74 O PRO A 6 9.381 6.605 -1.920 1.00 1.00 O ATOM 75 CB PRO A 6 8.907 5.519 -4.955 1.00 1.00 C ATOM 76 CG PRO A 6 7.490 5.236 -4.567 1.00 1.00 C ATOM 77 CD PRO A 6 7.516 4.183 -3.479 1.00 1.00 C ATOM 0 HA PRO A 6 10.719 4.696 -4.039 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.046 6.575 -5.188 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.189 4.956 -5.845 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.002 6.143 -4.211 1.00 1.00 H new ATOM 0 HG3 PRO A 6 6.920 4.884 -5.427 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.869 4.457 -2.645 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.167 3.220 -3.850 1.00 1.00 H new ATOM 85 N SER A 7 11.158 6.996 -3.245 1.00 1.00 N ATOM 86 CA SER A 7 11.608 8.173 -2.508 1.00 1.00 C ATOM 87 C SER A 7 10.467 9.166 -2.328 1.00 1.00 C ATOM 88 O SER A 7 9.687 9.406 -3.250 1.00 1.00 O ATOM 89 CB SER A 7 12.760 8.839 -3.251 1.00 1.00 C ATOM 90 OG SER A 7 13.223 9.973 -2.530 1.00 1.00 O ATOM 0 H SER A 7 11.742 6.756 -4.046 1.00 1.00 H new ATOM 0 HA SER A 7 11.948 7.854 -1.523 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.575 8.127 -3.385 1.00 1.00 H new ATOM 0 HB3 SER A 7 12.434 9.141 -4.246 1.00 1.00 H new ATOM 0 HG SER A 7 14.203 9.975 -2.517 1.00 1.00 H new ATOM 96 N GLY A 8 10.379 9.746 -1.134 1.00 1.00 N ATOM 97 CA GLY A 8 9.339 10.722 -0.826 1.00 1.00 C ATOM 98 C GLY A 8 8.133 10.054 -0.180 1.00 1.00 C ATOM 99 O GLY A 8 7.311 10.715 0.456 1.00 1.00 O ATOM 0 H GLY A 8 11.018 9.556 -0.362 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.738 11.484 -0.157 1.00 1.00 H new ATOM 0 HA3 GLY A 8 9.031 11.230 -1.740 1.00 1.00 H new ATOM 103 N GLN A 9 8.028 8.740 -0.345 1.00 1.00 N ATOM 104 CA GLN A 9 6.918 7.980 0.224 1.00 1.00 C ATOM 105 C GLN A 9 7.287 7.462 1.607 1.00 1.00 C ATOM 106 O GLN A 9 8.462 7.336 1.938 1.00 1.00 O ATOM 107 CB GLN A 9 6.560 6.815 -0.693 1.00 1.00 C ATOM 108 CG GLN A 9 5.239 7.068 -1.414 1.00 1.00 C ATOM 109 CD GLN A 9 4.734 5.785 -2.059 1.00 1.00 C ATOM 110 OE1 GLN A 9 4.803 5.623 -3.277 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.222 4.873 -1.242 1.00 1.00 N ATOM 0 H GLN A 9 8.698 8.177 -0.869 1.00 1.00 H new ATOM 0 HA GLN A 9 6.054 8.637 0.317 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.354 6.667 -1.425 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.489 5.897 -0.109 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.498 7.444 -0.708 1.00 1.00 H new ATOM 0 HG3 GLN A 9 5.374 7.837 -2.175 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.185 5.051 -0.238 1.00 1.00 H new ATOM 0 HE22 GLN A 9 3.865 3.994 -1.618 1.00 1.00 H new ATOM 120 N PRO A 10 6.278 7.161 2.438 1.00 1.00 N ATOM 121 CA PRO A 10 6.495 6.659 3.804 1.00 1.00 C ATOM 122 C PRO A 10 6.920 5.192 3.829 1.00 1.00 C ATOM 123 O PRO A 10 6.268 4.336 3.231 1.00 1.00 O ATOM 124 CB PRO A 10 5.142 6.840 4.479 1.00 1.00 C ATOM 125 CG PRO A 10 4.137 6.836 3.372 1.00 1.00 C ATOM 126 CD PRO A 10 4.848 7.290 2.119 1.00 1.00 C ATOM 0 HA PRO A 10 7.303 7.193 4.304 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.947 6.036 5.188 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.105 7.775 5.039 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.718 5.839 3.236 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.306 7.502 3.605 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.575 6.673 1.263 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.589 8.318 1.866 1.00 1.00 H new ATOM 134 N CYS A 11 8.017 4.913 4.529 1.00 1.00 N ATOM 135 CA CYS A 11 8.537 3.552 4.645 1.00 1.00 C ATOM 136 C CYS A 11 8.550 3.110 6.103 1.00 1.00 C ATOM 137 O CYS A 11 8.879 3.891 6.996 1.00 1.00 O ATOM 138 CB CYS A 11 9.953 3.484 4.076 1.00 1.00 C ATOM 139 SG CYS A 11 11.176 4.198 5.193 1.00 1.00 S ATOM 0 H CYS A 11 8.565 5.614 5.027 1.00 1.00 H new ATOM 0 HA CYS A 11 7.888 2.884 4.079 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.212 2.444 3.875 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.984 4.011 3.122 1.00 1.00 H new ATOM 144 N PRO A 12 8.194 1.841 6.362 1.00 1.00 N ATOM 145 CA PRO A 12 8.169 1.286 7.722 1.00 1.00 C ATOM 146 C PRO A 12 9.571 0.953 8.224 1.00 1.00 C ATOM 147 O PRO A 12 9.909 1.222 9.377 1.00 1.00 O ATOM 148 CB PRO A 12 7.328 0.025 7.588 1.00 1.00 C ATOM 149 CG PRO A 12 7.445 -0.387 6.155 1.00 1.00 C ATOM 150 CD PRO A 12 7.795 0.847 5.355 1.00 1.00 C ATOM 0 HA PRO A 12 7.764 1.993 8.446 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.690 -0.760 8.252 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.289 0.216 7.857 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.213 -1.151 6.037 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.509 -0.820 5.803 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.604 0.648 4.652 1.00 1.00 H new ATOM 0 HD3 PRO A 12 6.944 1.195 4.770 1.00 1.00 H new ATOM 158 N TYR A 13 10.383 0.373 7.347 1.00 1.00 N ATOM 159 CA TYR A 13 11.754 0.006 7.690 1.00 1.00 C ATOM 160 C TYR A 13 12.674 0.267 6.508 1.00 1.00 C ATOM 161 O TYR A 13 12.215 0.438 5.379 1.00 1.00 O ATOM 162 CB TYR A 13 11.828 -1.470 8.071 1.00 1.00 C ATOM 163 CG TYR A 13 10.551 -1.991 8.678 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.255 -1.729 10.005 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.674 -2.735 7.909 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.082 -2.213 10.559 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.504 -3.219 8.466 1.00 1.00 C ATOM 168 CZ TYR A 13 8.213 -2.956 9.788 1.00 1.00 C ATOM 169 OH TYR A 13 7.049 -3.437 10.340 1.00 1.00 O ATOM 0 H TYR A 13 10.115 0.146 6.389 1.00 1.00 H new ATOM 0 HA TYR A 13 12.072 0.612 8.539 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.066 -2.056 7.184 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.645 -1.616 8.778 1.00 1.00 H new ATOM 0 HD1 TYR A 13 10.938 -1.148 10.607 1.00 1.00 H new ATOM 0 HD2 TYR A 13 9.903 -2.938 6.873 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.848 -2.009 11.593 1.00 1.00 H new ATOM 0 HE2 TYR A 13 7.820 -3.802 7.867 1.00 1.00 H new ATOM 0 HH TYR A 13 6.549 -3.939 9.663 1.00 1.00 H new ATOM 179 N ASN A 14 13.977 0.286 6.766 1.00 1.00 N ATOM 180 CA ASN A 14 14.959 0.513 5.717 1.00 1.00 C ATOM 181 C ASN A 14 15.005 -0.685 4.774 1.00 1.00 C ATOM 182 O ASN A 14 15.635 -0.633 3.719 1.00 1.00 O ATOM 183 CB ASN A 14 16.338 0.742 6.331 1.00 1.00 C ATOM 184 CG ASN A 14 16.246 1.631 7.558 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.159 1.999 8.003 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.399 1.973 8.106 1.00 1.00 N ATOM 0 H ASN A 14 14.376 0.147 7.694 1.00 1.00 H new ATOM 0 HA ASN A 14 14.670 1.399 5.152 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.782 -0.215 6.604 1.00 1.00 H new ATOM 0 HB3 ASN A 14 16.997 1.201 5.594 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.413 2.567 8.935 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.274 1.643 7.700 1.00 1.00 H new ATOM 193 N GLU A 15 14.334 -1.767 5.167 1.00 1.00 N ATOM 194 CA GLU A 15 14.298 -2.986 4.364 1.00 1.00 C ATOM 195 C GLU A 15 13.094 -2.984 3.430 1.00 1.00 C ATOM 196 O GLU A 15 12.788 -3.996 2.800 1.00 1.00 O ATOM 197 CB GLU A 15 14.233 -4.202 5.281 1.00 1.00 C ATOM 198 CG GLU A 15 15.263 -5.252 4.876 1.00 1.00 C ATOM 199 CD GLU A 15 14.671 -6.649 5.005 1.00 1.00 C ATOM 200 OE1 GLU A 15 13.830 -7.019 4.160 1.00 1.00 O ATOM 201 OE2 GLU A 15 15.048 -7.370 5.952 1.00 1.00 O ATOM 0 H GLU A 15 13.807 -1.823 6.039 1.00 1.00 H new ATOM 0 HA GLU A 15 15.204 -3.029 3.760 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.409 -3.894 6.312 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.234 -4.636 5.245 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.584 -5.079 3.849 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.148 -5.165 5.506 1.00 1.00 H new ATOM 208 N ASN A 16 12.411 -1.849 3.346 1.00 1.00 N ATOM 209 CA ASN A 16 11.237 -1.729 2.486 1.00 1.00 C ATOM 210 C ASN A 16 11.361 -0.517 1.570 1.00 1.00 C ATOM 211 O ASN A 16 10.404 -0.142 0.891 1.00 1.00 O ATOM 212 CB ASN A 16 9.978 -1.610 3.338 1.00 1.00 C ATOM 213 CG ASN A 16 8.786 -2.207 2.603 1.00 1.00 C ATOM 214 OD1 ASN A 16 8.949 -3.006 1.682 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.586 -1.818 3.013 1.00 1.00 N ATOM 0 H ASN A 16 12.647 -1.000 3.860 1.00 1.00 H new ATOM 0 HA ASN A 16 11.169 -2.624 1.867 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.123 -2.124 4.288 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.784 -0.563 3.569 1.00 1.00 H new ATOM 0 HD21 ASN A 16 6.749 -2.184 2.560 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.500 -1.153 3.782 1.00 1.00 H new ATOM 222 N CYS A 17 12.542 0.093 1.552 1.00 1.00 N ATOM 223 CA CYS A 17 12.784 1.263 0.715 1.00 1.00 C ATOM 224 C CYS A 17 13.315 0.841 -0.647 1.00 1.00 C ATOM 225 O CYS A 17 14.066 -0.127 -0.759 1.00 1.00 O ATOM 226 CB CYS A 17 13.787 2.194 1.387 1.00 1.00 C ATOM 227 SG CYS A 17 13.047 3.764 1.869 1.00 1.00 S ATOM 0 H CYS A 17 13.345 -0.203 2.107 1.00 1.00 H new ATOM 0 HA CYS A 17 11.839 1.790 0.581 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.200 1.704 2.269 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.618 2.380 0.707 1.00 1.00 H new ATOM 232 N CYS A 18 12.934 1.585 -1.676 1.00 1.00 N ATOM 233 CA CYS A 18 13.385 1.301 -3.031 1.00 1.00 C ATOM 234 C CYS A 18 14.889 1.509 -3.103 1.00 1.00 C ATOM 235 O CYS A 18 15.603 0.778 -3.789 1.00 1.00 O ATOM 236 CB CYS A 18 12.678 2.225 -4.017 1.00 1.00 C ATOM 237 SG CYS A 18 10.979 1.716 -4.339 1.00 1.00 S ATOM 0 H CYS A 18 12.313 2.391 -1.598 1.00 1.00 H new ATOM 0 HA CYS A 18 13.147 0.270 -3.291 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.682 3.242 -3.624 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.233 2.244 -4.955 1.00 1.00 H new ATOM 242 N SER A 19 15.356 2.511 -2.368 1.00 1.00 N ATOM 243 CA SER A 19 16.770 2.838 -2.307 1.00 1.00 C ATOM 244 C SER A 19 17.429 2.116 -1.137 1.00 1.00 C ATOM 245 O SER A 19 18.642 2.202 -0.949 1.00 1.00 O ATOM 246 CB SER A 19 16.946 4.342 -2.139 1.00 1.00 C ATOM 247 OG SER A 19 16.935 4.682 -0.760 1.00 1.00 O ATOM 0 H SER A 19 14.764 3.117 -1.800 1.00 1.00 H new ATOM 0 HA SER A 19 17.243 2.518 -3.235 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.885 4.659 -2.593 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.146 4.870 -2.658 1.00 1.00 H new ATOM 0 HG SER A 19 16.434 5.514 -0.632 1.00 1.00 H new ATOM 253 N GLN A 20 16.617 1.414 -0.346 1.00 1.00 N ATOM 254 CA GLN A 20 17.110 0.679 0.814 1.00 1.00 C ATOM 255 C GLN A 20 17.562 1.643 1.905 1.00 1.00 C ATOM 256 O GLN A 20 18.182 1.234 2.887 1.00 1.00 O ATOM 257 CB GLN A 20 18.264 -0.236 0.412 1.00 1.00 C ATOM 258 CG GLN A 20 17.785 -1.352 -0.511 1.00 1.00 C ATOM 259 CD GLN A 20 16.615 -2.096 0.123 1.00 1.00 C ATOM 260 OE1 GLN A 20 15.568 -2.271 -0.499 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.794 -2.533 1.364 1.00 1.00 N ATOM 0 H GLN A 20 15.610 1.340 -0.491 1.00 1.00 H new ATOM 0 HA GLN A 20 16.296 0.068 1.204 1.00 1.00 H new ATOM 0 HB2 GLN A 20 19.037 0.347 -0.088 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.718 -0.668 1.304 1.00 1.00 H new ATOM 0 HG2 GLN A 20 17.482 -0.934 -1.471 1.00 1.00 H new ATOM 0 HG3 GLN A 20 18.602 -2.046 -0.709 1.00 1.00 H new ATOM 0 HE21 GLN A 20 17.680 -2.365 1.841 1.00 1.00 H new ATOM 0 HE22 GLN A 20 16.046 -3.037 1.840 1.00 1.00 H new ATOM 270 N SER A 21 17.252 2.926 1.730 1.00 1.00 N ATOM 271 CA SER A 21 17.635 3.942 2.706 1.00 1.00 C ATOM 272 C SER A 21 16.405 4.643 3.275 1.00 1.00 C ATOM 273 O SER A 21 15.803 5.488 2.616 1.00 1.00 O ATOM 274 CB SER A 21 18.552 4.966 2.047 1.00 1.00 C ATOM 275 OG SER A 21 19.911 4.588 2.207 1.00 1.00 O ATOM 0 H SER A 21 16.739 3.285 0.925 1.00 1.00 H new ATOM 0 HA SER A 21 18.161 3.452 3.526 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.313 5.048 0.987 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.387 5.949 2.488 1.00 1.00 H new ATOM 0 HG SER A 21 20.488 5.253 1.778 1.00 1.00 H new ATOM 281 N CYS A 22 16.042 4.296 4.508 1.00 1.00 N ATOM 282 CA CYS A 22 14.889 4.907 5.169 1.00 1.00 C ATOM 283 C CYS A 22 15.361 5.993 6.129 1.00 1.00 C ATOM 284 O CYS A 22 16.439 5.890 6.715 1.00 1.00 O ATOM 285 CB CYS A 22 14.095 3.847 5.930 1.00 1.00 C ATOM 286 SG CYS A 22 12.828 3.067 4.914 1.00 1.00 S ATOM 0 H CYS A 22 16.528 3.597 5.069 1.00 1.00 H new ATOM 0 HA CYS A 22 14.243 5.353 4.413 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.779 3.083 6.301 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.626 4.305 6.801 1.00 1.00 H new ATOM 291 N THR A 23 14.555 7.038 6.282 1.00 1.00 N ATOM 292 CA THR A 23 14.898 8.149 7.166 1.00 1.00 C ATOM 293 C THR A 23 13.688 8.555 8.003 1.00 1.00 C ATOM 294 O THR A 23 12.608 7.992 7.853 1.00 1.00 O ATOM 295 CB THR A 23 15.385 9.335 6.332 1.00 1.00 C ATOM 296 OG1 THR A 23 15.229 10.545 7.054 1.00 1.00 O ATOM 297 CG2 THR A 23 14.622 9.417 5.012 1.00 1.00 C ATOM 0 H THR A 23 13.659 7.140 5.806 1.00 1.00 H new ATOM 0 HA THR A 23 15.693 7.834 7.841 1.00 1.00 H new ATOM 0 HB THR A 23 16.443 9.185 6.115 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.546 11.295 6.508 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.984 10.268 4.435 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.778 8.500 4.444 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.558 9.542 5.214 1.00 1.00 H new ATOM 305 N PHE A 24 13.876 9.530 8.887 1.00 1.00 N ATOM 306 CA PHE A 24 12.796 10.008 9.747 1.00 1.00 C ATOM 307 C PHE A 24 12.584 11.506 9.539 1.00 1.00 C ATOM 308 O PHE A 24 13.476 12.310 9.813 1.00 1.00 O ATOM 309 CB PHE A 24 13.137 9.735 11.207 1.00 1.00 C ATOM 310 CG PHE A 24 12.218 8.733 11.859 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.895 9.062 12.107 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.697 7.483 12.214 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.054 8.143 12.709 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.856 6.563 12.817 1.00 1.00 C ATOM 315 CZ PHE A 24 10.534 6.894 13.065 1.00 1.00 C ATOM 0 H PHE A 24 14.767 10.006 9.028 1.00 1.00 H new ATOM 0 HA PHE A 24 11.879 9.480 9.487 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.163 9.372 11.271 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.095 10.671 11.763 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.520 10.036 11.830 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.728 7.225 12.020 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.023 8.400 12.901 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.230 5.588 13.094 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.877 6.178 13.536 1.00 1.00 H new ATOM 325 N LYS A 25 11.402 11.877 9.057 1.00 1.00 N ATOM 326 CA LYS A 25 11.077 13.279 8.818 1.00 1.00 C ATOM 327 C LYS A 25 9.888 13.696 9.675 1.00 1.00 C ATOM 328 O LYS A 25 9.067 12.863 10.058 1.00 1.00 O ATOM 329 CB LYS A 25 10.764 13.497 7.341 1.00 1.00 C ATOM 330 CG LYS A 25 12.008 13.288 6.480 1.00 1.00 C ATOM 331 CD LYS A 25 11.643 13.150 5.006 1.00 1.00 C ATOM 332 CE LYS A 25 12.742 13.713 4.110 1.00 1.00 C ATOM 333 NZ LYS A 25 12.191 14.700 3.139 1.00 1.00 N ATOM 0 H LYS A 25 10.653 11.226 8.824 1.00 1.00 H new ATOM 0 HA LYS A 25 11.936 13.892 9.091 1.00 1.00 H new ATOM 0 HB2 LYS A 25 9.980 12.808 7.026 1.00 1.00 H new ATOM 0 HB3 LYS A 25 10.380 14.506 7.192 1.00 1.00 H new ATOM 0 HG2 LYS A 25 12.689 14.129 6.611 1.00 1.00 H new ATOM 0 HG3 LYS A 25 12.537 12.394 6.811 1.00 1.00 H new ATOM 0 HD2 LYS A 25 11.478 12.100 4.767 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.707 13.673 4.810 1.00 1.00 H new ATOM 0 HE2 LYS A 25 13.507 14.190 4.723 1.00 1.00 H new ATOM 0 HE3 LYS A 25 13.228 12.900 3.570 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.960 15.067 2.543 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.479 14.237 2.539 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.749 15.487 3.656 1.00 1.00 H new ATOM 347 N GLU A 26 9.807 14.986 9.985 1.00 1.00 N ATOM 348 CA GLU A 26 8.726 15.507 10.808 1.00 1.00 C ATOM 349 C GLU A 26 7.542 15.929 9.946 1.00 1.00 C ATOM 350 O GLU A 26 7.715 16.482 8.861 1.00 1.00 O ATOM 351 CB GLU A 26 9.224 16.693 11.626 1.00 1.00 C ATOM 352 CG GLU A 26 8.474 16.807 12.950 1.00 1.00 C ATOM 353 CD GLU A 26 9.224 17.727 13.903 1.00 1.00 C ATOM 354 OE1 GLU A 26 10.467 17.634 13.966 1.00 1.00 O ATOM 355 OE2 GLU A 26 8.566 18.540 14.586 1.00 1.00 O ATOM 0 H GLU A 26 10.479 15.689 9.677 1.00 1.00 H new ATOM 0 HA GLU A 26 8.394 14.717 11.482 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.291 16.582 11.818 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.097 17.612 11.053 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.470 17.193 12.775 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.362 15.820 13.399 1.00 1.00 H new ATOM 362 N ASN A 27 6.338 15.664 10.444 1.00 1.00 N ATOM 363 CA ASN A 27 5.114 16.013 9.732 1.00 1.00 C ATOM 364 C ASN A 27 4.569 17.339 10.243 1.00 1.00 C ATOM 365 O ASN A 27 5.238 18.047 10.997 1.00 1.00 O ATOM 366 CB ASN A 27 4.053 14.924 9.916 1.00 1.00 C ATOM 367 CG ASN A 27 4.627 13.704 10.632 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.739 13.265 10.340 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.864 13.157 11.571 1.00 1.00 N ATOM 0 H ASN A 27 6.184 15.206 11.342 1.00 1.00 H new ATOM 0 HA ASN A 27 5.352 16.102 8.672 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.215 15.323 10.488 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.662 14.626 8.943 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.194 12.339 12.083 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.948 13.555 11.780 1.00 1.00 H new ATOM 376 N GLU A 28 3.347 17.666 9.837 1.00 1.00 N ATOM 377 CA GLU A 28 2.703 18.899 10.258 1.00 1.00 C ATOM 378 C GLU A 28 1.925 18.666 11.545 1.00 1.00 C ATOM 379 O GLU A 28 1.635 19.603 12.289 1.00 1.00 O ATOM 380 CB GLU A 28 1.767 19.405 9.165 1.00 1.00 C ATOM 381 CG GLU A 28 1.293 20.826 9.459 1.00 1.00 C ATOM 382 CD GLU A 28 2.235 21.840 8.821 1.00 1.00 C ATOM 383 OE1 GLU A 28 2.543 21.693 7.620 1.00 1.00 O ATOM 384 OE2 GLU A 28 2.661 22.780 9.524 1.00 1.00 O ATOM 0 H GLU A 28 2.782 17.089 9.214 1.00 1.00 H new ATOM 0 HA GLU A 28 3.470 19.652 10.439 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.280 19.381 8.204 1.00 1.00 H new ATOM 0 HB3 GLU A 28 0.906 18.741 9.083 1.00 1.00 H new ATOM 0 HG2 GLU A 28 0.283 20.966 9.075 1.00 1.00 H new ATOM 0 HG3 GLU A 28 1.250 20.987 10.536 1.00 1.00 H new ATOM 391 N ASN A 29 1.591 17.405 11.802 1.00 1.00 N ATOM 392 CA ASN A 29 0.848 17.035 13.001 1.00 1.00 C ATOM 393 C ASN A 29 1.707 17.250 14.240 1.00 1.00 C ATOM 394 O ASN A 29 1.206 17.244 15.364 1.00 1.00 O ATOM 395 CB ASN A 29 0.415 15.574 12.916 1.00 1.00 C ATOM 396 CG ASN A 29 -0.792 15.327 13.810 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.616 16.217 14.020 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.899 14.113 14.338 1.00 1.00 N ATOM 0 H ASN A 29 1.824 16.620 11.194 1.00 1.00 H new ATOM 0 HA ASN A 29 -0.038 17.666 13.073 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.170 15.320 11.885 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.238 14.926 13.217 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.688 13.888 14.944 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.192 13.405 14.137 1.00 1.00 H new ATOM 405 N GLY A 30 3.006 17.441 14.027 1.00 1.00 N ATOM 406 CA GLY A 30 3.939 17.660 15.122 1.00 1.00 C ATOM 407 C GLY A 30 4.602 16.354 15.537 1.00 1.00 C ATOM 408 O GLY A 30 5.231 16.273 16.592 1.00 1.00 O ATOM 0 H GLY A 30 3.435 17.448 13.102 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.700 18.379 14.819 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.413 18.092 15.973 1.00 1.00 H new ATOM 412 N ASN A 31 4.458 15.332 14.699 1.00 1.00 N ATOM 413 CA ASN A 31 5.045 14.026 14.973 1.00 1.00 C ATOM 414 C ASN A 31 6.214 13.768 14.033 1.00 1.00 C ATOM 415 O ASN A 31 6.621 14.652 13.280 1.00 1.00 O ATOM 416 CB ASN A 31 3.988 12.939 14.797 1.00 1.00 C ATOM 417 CG ASN A 31 3.251 12.699 16.107 1.00 1.00 C ATOM 418 OD1 ASN A 31 3.653 11.860 16.912 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.170 13.439 16.322 1.00 1.00 N ATOM 0 H ASN A 31 3.939 15.384 13.823 1.00 1.00 H new ATOM 0 HA ASN A 31 5.410 14.010 16.000 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.280 13.233 14.023 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.460 12.015 14.463 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.636 13.324 17.183 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.874 14.123 15.626 1.00 1.00 H new ATOM 426 N THR A 32 6.748 12.553 14.074 1.00 1.00 N ATOM 427 CA THR A 32 7.869 12.183 13.216 1.00 1.00 C ATOM 428 C THR A 32 7.691 10.759 12.702 1.00 1.00 C ATOM 429 O THR A 32 7.575 9.815 13.484 1.00 1.00 O ATOM 430 CB THR A 32 9.188 12.321 13.982 1.00 1.00 C ATOM 431 OG1 THR A 32 10.239 12.629 13.079 1.00 1.00 O ATOM 432 CG2 THR A 32 9.524 11.048 14.756 1.00 1.00 C ATOM 0 H THR A 32 6.424 11.808 14.691 1.00 1.00 H new ATOM 0 HA THR A 32 7.896 12.857 12.359 1.00 1.00 H new ATOM 0 HB THR A 32 9.074 13.130 14.703 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.907 12.571 12.159 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.466 11.183 15.287 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.730 10.838 15.473 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.616 10.213 14.061 1.00 1.00 H new ATOM 440 N VAL A 33 7.673 10.610 11.383 1.00 1.00 N ATOM 441 CA VAL A 33 7.513 9.301 10.760 1.00 1.00 C ATOM 442 C VAL A 33 8.744 8.976 9.930 1.00 1.00 C ATOM 443 O VAL A 33 9.711 9.731 9.924 1.00 1.00 O ATOM 444 CB VAL A 33 6.270 9.290 9.875 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.705 7.878 9.761 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.211 10.243 10.426 1.00 1.00 C ATOM 0 H VAL A 33 7.767 11.381 10.722 1.00 1.00 H new ATOM 0 HA VAL A 33 7.396 8.547 11.539 1.00 1.00 H new ATOM 0 HB VAL A 33 6.556 9.629 8.879 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.819 7.891 9.126 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.456 7.220 9.323 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.436 7.513 10.752 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.332 10.222 9.782 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.931 9.933 11.433 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.614 11.255 10.457 1.00 1.00 H new ATOM 456 N LYS A 34 8.710 7.851 9.230 1.00 1.00 N ATOM 457 CA LYS A 34 9.833 7.442 8.401 1.00 1.00 C ATOM 458 C LYS A 34 9.439 7.453 6.928 1.00 1.00 C ATOM 459 O LYS A 34 8.362 6.983 6.564 1.00 1.00 O ATOM 460 CB LYS A 34 10.294 6.046 8.801 1.00 1.00 C ATOM 461 CG LYS A 34 11.433 6.115 9.810 1.00 1.00 C ATOM 462 CD LYS A 34 11.705 4.747 10.429 1.00 1.00 C ATOM 463 CE LYS A 34 13.196 4.424 10.423 1.00 1.00 C ATOM 464 NZ LYS A 34 13.727 4.303 11.810 1.00 1.00 N ATOM 0 H LYS A 34 7.919 7.207 9.220 1.00 1.00 H new ATOM 0 HA LYS A 34 10.651 8.147 8.551 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.458 5.492 9.228 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.620 5.499 7.916 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.335 6.481 9.320 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.184 6.829 10.595 1.00 1.00 H new ATOM 0 HD2 LYS A 34 11.330 4.727 11.452 1.00 1.00 H new ATOM 0 HD3 LYS A 34 11.162 3.980 9.876 1.00 1.00 H new ATOM 0 HE2 LYS A 34 13.367 3.493 9.883 1.00 1.00 H new ATOM 0 HE3 LYS A 34 13.738 5.205 9.890 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 14.726 4.017 11.775 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 13.646 5.220 12.294 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 13.180 3.588 12.330 1.00 1.00 H new ATOM 478 N ARG A 35 10.321 7.986 6.089 1.00 1.00 N ATOM 479 CA ARG A 35 10.077 8.053 4.653 1.00 1.00 C ATOM 480 C ARG A 35 11.209 7.362 3.903 1.00 1.00 C ATOM 481 O ARG A 35 12.059 6.711 4.511 1.00 1.00 O ATOM 482 CB ARG A 35 9.965 9.509 4.211 1.00 1.00 C ATOM 483 CG ARG A 35 8.579 10.072 4.511 1.00 1.00 C ATOM 484 CD ARG A 35 8.655 11.536 4.932 1.00 1.00 C ATOM 485 NE ARG A 35 7.572 11.854 5.857 1.00 1.00 N ATOM 486 CZ ARG A 35 7.339 13.099 6.260 1.00 1.00 C ATOM 487 NH1 ARG A 35 8.073 14.098 5.790 1.00 1.00 N ATOM 488 NH2 ARG A 35 6.371 13.346 7.131 1.00 1.00 N ATOM 0 H ARG A 35 11.216 8.380 6.381 1.00 1.00 H new ATOM 0 HA ARG A 35 9.140 7.544 4.426 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.721 10.106 4.721 1.00 1.00 H new ATOM 0 HB3 ARG A 35 10.167 9.584 3.143 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.947 9.978 3.628 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.110 9.488 5.303 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.617 11.736 5.405 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.592 12.178 4.053 1.00 1.00 H new ATOM 0 HE ARG A 35 6.978 11.101 6.204 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.818 13.912 5.118 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.893 15.053 6.100 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.803 12.580 7.493 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.194 14.302 7.439 1.00 1.00 H new ATOM 502 N CYS A 36 11.215 7.504 2.584 1.00 1.00 N ATOM 503 CA CYS A 36 12.244 6.889 1.755 1.00 1.00 C ATOM 504 C CYS A 36 13.170 7.955 1.185 1.00 1.00 C ATOM 505 O CYS A 36 12.739 9.065 0.874 1.00 1.00 O ATOM 506 CB CYS A 36 11.595 6.094 0.626 1.00 1.00 C ATOM 507 SG CYS A 36 12.596 4.681 0.125 1.00 1.00 S ATOM 0 H CYS A 36 10.519 8.040 2.065 1.00 1.00 H new ATOM 0 HA CYS A 36 12.835 6.211 2.371 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.613 5.746 0.947 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.437 6.747 -0.232 1.00 1.00 H new ATOM 512 N ASP A 37 14.446 7.611 1.059 1.00 1.00 N ATOM 513 CA ASP A 37 15.445 8.534 0.531 1.00 1.00 C ATOM 514 C ASP A 37 15.306 8.661 -0.979 1.00 1.00 C ATOM 515 O ASP A 37 14.992 7.646 -1.636 1.00 0.00 O ATOM 516 CB ASP A 37 16.843 8.035 0.888 1.00 1.00 C ATOM 517 CG ASP A 37 17.284 8.608 2.228 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.472 9.300 2.876 1.00 1.00 O ATOM 519 OD2 ASP A 37 18.441 8.363 2.629 1.00 1.00 O ATOM 520 OXT ASP A 37 15.510 9.776 -1.504 1.00 0.00 O ATOM 0 H ASP A 37 14.815 6.696 1.316 1.00 1.00 H new ATOM 0 HA ASP A 37 15.288 9.517 0.976 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.847 6.946 0.932 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.550 8.326 0.111 1.00 1.00 H new