USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 41 SER OG : rot -128:sc= 0.499 USER MOD Set 1.2: A 45 SER OG : rot 38:sc= 0.68 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 61:sc= 0.653 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00182 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0265 (180deg=-0.243) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 3:sc= 1.02 USER MOD Single : A 16 ASN : amide:sc= -1.25! C(o=-1.3!,f=-1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.019 USER MOD Single : A 27 HIS : no HD1:sc= -0.0623 X(o=-0.062,f=-0.17) USER MOD Single : A 29 ASN : amide:sc= -0.061 K(o=-0.061,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= -0.58 X(o=-0.58,f=-0.58) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.557 -10.352 -4.969 1.00 0.00 N ATOM 2 CA GLY A 1 -13.170 -9.941 -5.085 1.00 0.00 C ATOM 3 C GLY A 1 -13.004 -8.694 -5.930 1.00 0.00 C ATOM 4 O GLY A 1 -12.499 -8.759 -7.051 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.617 -11.208 -4.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.109 -9.590 -4.527 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.940 -10.553 -5.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.764 -9.759 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.589 -10.753 -5.523 1.00 0.00 H new ATOM 8 N SER A 2 -13.430 -7.555 -5.394 1.00 0.00 N ATOM 9 CA SER A 2 -13.331 -6.288 -6.109 1.00 0.00 C ATOM 10 C SER A 2 -12.090 -5.515 -5.673 1.00 0.00 C ATOM 11 O SER A 2 -12.143 -4.303 -5.462 1.00 0.00 O ATOM 12 CB SER A 2 -14.583 -5.443 -5.869 1.00 0.00 C ATOM 13 OG SER A 2 -14.560 -4.851 -4.582 1.00 0.00 O ATOM 0 H SER A 2 -13.847 -7.484 -4.466 1.00 0.00 H new ATOM 0 HA SER A 2 -13.248 -6.505 -7.174 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.652 -4.665 -6.629 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.471 -6.067 -5.970 1.00 0.00 H new ATOM 0 HG SER A 2 -13.776 -4.268 -4.504 1.00 0.00 H new ATOM 19 N SER A 3 -10.974 -6.224 -5.541 1.00 0.00 N ATOM 20 CA SER A 3 -9.720 -5.606 -5.127 1.00 0.00 C ATOM 21 C SER A 3 -9.582 -4.207 -5.718 1.00 0.00 C ATOM 22 O SER A 3 -9.409 -3.228 -4.993 1.00 0.00 O ATOM 23 CB SER A 3 -8.534 -6.472 -5.556 1.00 0.00 C ATOM 24 OG SER A 3 -8.662 -6.879 -6.907 1.00 0.00 O ATOM 0 H SER A 3 -10.912 -7.227 -5.715 1.00 0.00 H new ATOM 0 HA SER A 3 -9.726 -5.523 -4.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.607 -5.914 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.469 -7.350 -4.913 1.00 0.00 H new ATOM 0 HG SER A 3 -7.891 -7.430 -7.157 1.00 0.00 H new ATOM 30 N GLY A 4 -9.661 -4.120 -7.043 1.00 0.00 N ATOM 31 CA GLY A 4 -9.544 -2.837 -7.711 1.00 0.00 C ATOM 32 C GLY A 4 -8.129 -2.552 -8.173 1.00 0.00 C ATOM 33 O GLY A 4 -7.200 -3.288 -7.841 1.00 0.00 O ATOM 0 H GLY A 4 -9.804 -4.915 -7.665 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.215 -2.815 -8.570 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.868 -2.047 -7.033 1.00 0.00 H new ATOM 37 N SER A 5 -7.964 -1.481 -8.943 1.00 0.00 N ATOM 38 CA SER A 5 -6.653 -1.103 -9.457 1.00 0.00 C ATOM 39 C SER A 5 -5.936 -0.172 -8.485 1.00 0.00 C ATOM 40 O SER A 5 -6.534 0.328 -7.532 1.00 0.00 O ATOM 41 CB SER A 5 -6.792 -0.425 -10.822 1.00 0.00 C ATOM 42 OG SER A 5 -6.988 -1.381 -11.849 1.00 0.00 O ATOM 0 H SER A 5 -8.722 -0.860 -9.225 1.00 0.00 H new ATOM 0 HA SER A 5 -6.059 -2.010 -9.569 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.632 0.270 -10.803 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.898 0.162 -11.033 1.00 0.00 H new ATOM 0 HG SER A 5 -7.076 -0.922 -12.711 1.00 0.00 H new ATOM 48 N SER A 6 -4.650 0.057 -8.733 1.00 0.00 N ATOM 49 CA SER A 6 -3.850 0.925 -7.877 1.00 0.00 C ATOM 50 C SER A 6 -3.881 2.364 -8.383 1.00 0.00 C ATOM 51 O SER A 6 -4.499 2.662 -9.404 1.00 0.00 O ATOM 52 CB SER A 6 -2.405 0.425 -7.817 1.00 0.00 C ATOM 53 OG SER A 6 -2.339 -0.879 -7.266 1.00 0.00 O ATOM 0 H SER A 6 -4.140 -0.346 -9.519 1.00 0.00 H new ATOM 0 HA SER A 6 -4.278 0.901 -6.875 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.976 0.422 -8.819 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.805 1.108 -7.216 1.00 0.00 H new ATOM 0 HG SER A 6 -1.406 -1.176 -7.240 1.00 0.00 H new ATOM 59 N GLY A 7 -3.209 3.254 -7.658 1.00 0.00 N ATOM 60 CA GLY A 7 -3.172 4.652 -8.047 1.00 0.00 C ATOM 61 C GLY A 7 -1.998 4.971 -8.950 1.00 0.00 C ATOM 62 O GLY A 7 -1.247 4.078 -9.346 1.00 0.00 O ATOM 0 H GLY A 7 -2.690 3.032 -6.809 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.100 4.908 -8.558 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.118 5.273 -7.153 1.00 0.00 H new ATOM 66 N THR A 8 -1.836 6.249 -9.279 1.00 0.00 N ATOM 67 CA THR A 8 -0.747 6.684 -10.144 1.00 0.00 C ATOM 68 C THR A 8 0.461 7.128 -9.325 1.00 0.00 C ATOM 69 O THR A 8 0.326 7.873 -8.356 1.00 0.00 O ATOM 70 CB THR A 8 -1.184 7.843 -11.060 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.263 7.420 -11.902 1.00 0.00 O ATOM 72 CG2 THR A 8 -0.023 8.323 -11.917 1.00 0.00 C ATOM 0 H THR A 8 -2.446 7.001 -8.959 1.00 0.00 H new ATOM 0 HA THR A 8 -0.472 5.828 -10.760 1.00 0.00 H new ATOM 0 HB THR A 8 -1.516 8.669 -10.431 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.537 8.162 -12.480 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.356 9.141 -12.555 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.785 8.670 -11.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.335 7.502 -12.538 1.00 0.00 H new ATOM 80 N GLY A 9 1.642 6.664 -9.722 1.00 0.00 N ATOM 81 CA GLY A 9 2.856 7.024 -9.014 1.00 0.00 C ATOM 82 C GLY A 9 3.186 6.053 -7.898 1.00 0.00 C ATOM 83 O GLY A 9 2.301 5.627 -7.156 1.00 0.00 O ATOM 0 H GLY A 9 1.779 6.045 -10.521 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.687 7.059 -9.719 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.747 8.026 -8.599 1.00 0.00 H new ATOM 87 N GLU A 10 4.462 5.702 -7.778 1.00 0.00 N ATOM 88 CA GLU A 10 4.905 4.774 -6.745 1.00 0.00 C ATOM 89 C GLU A 10 4.784 5.403 -5.360 1.00 0.00 C ATOM 90 O GLU A 10 5.441 6.399 -5.058 1.00 0.00 O ATOM 91 CB GLU A 10 6.352 4.346 -6.998 1.00 0.00 C ATOM 92 CG GLU A 10 6.529 3.508 -8.253 1.00 0.00 C ATOM 93 CD GLU A 10 6.360 4.317 -9.524 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.359 4.906 -9.988 1.00 0.00 O ATOM 95 OE2 GLU A 10 5.230 4.363 -10.053 1.00 0.00 O ATOM 0 H GLU A 10 5.207 6.046 -8.383 1.00 0.00 H new ATOM 0 HA GLU A 10 4.262 3.895 -6.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.977 5.236 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.709 3.778 -6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.520 3.054 -8.245 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.805 2.693 -8.246 1.00 0.00 H new ATOM 102 N LYS A 11 3.938 4.814 -4.521 1.00 0.00 N ATOM 103 CA LYS A 11 3.730 5.314 -3.167 1.00 0.00 C ATOM 104 C LYS A 11 4.942 5.027 -2.288 1.00 0.00 C ATOM 105 O LYS A 11 5.599 3.992 -2.413 1.00 0.00 O ATOM 106 CB LYS A 11 2.480 4.679 -2.554 1.00 0.00 C ATOM 107 CG LYS A 11 1.191 5.391 -2.927 1.00 0.00 C ATOM 108 CD LYS A 11 0.676 4.938 -4.283 1.00 0.00 C ATOM 109 CE LYS A 11 -0.782 5.322 -4.482 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.691 4.517 -3.619 1.00 0.00 N ATOM 0 H LYS A 11 3.385 3.989 -4.755 1.00 0.00 H new ATOM 0 HA LYS A 11 3.592 6.394 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.417 3.639 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.581 4.673 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.434 5.198 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.360 6.468 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.282 5.385 -5.071 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.784 3.857 -4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.912 6.381 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.055 5.181 -5.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.665 4.592 -3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.392 3.521 -3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.651 4.876 -2.644 1.00 0.00 H new ATOM 124 N PRO A 12 5.248 5.962 -1.376 1.00 0.00 N ATOM 125 CA PRO A 12 6.382 5.830 -0.457 1.00 0.00 C ATOM 126 C PRO A 12 6.158 4.743 0.589 1.00 0.00 C ATOM 127 O PRO A 12 7.106 4.114 1.059 1.00 0.00 O ATOM 128 CB PRO A 12 6.461 7.205 0.210 1.00 0.00 C ATOM 129 CG PRO A 12 5.078 7.751 0.115 1.00 0.00 C ATOM 130 CD PRO A 12 4.510 7.219 -1.172 1.00 0.00 C ATOM 0 HA PRO A 12 7.295 5.540 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.784 7.124 1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.178 7.851 -0.298 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.475 7.437 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.088 8.841 0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.436 7.047 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.664 7.914 -1.997 1.00 0.00 H new ATOM 138 N TYR A 13 4.897 4.526 0.949 1.00 0.00 N ATOM 139 CA TYR A 13 4.549 3.516 1.941 1.00 0.00 C ATOM 140 C TYR A 13 3.867 2.320 1.284 1.00 0.00 C ATOM 141 O TYR A 13 3.246 2.447 0.229 1.00 0.00 O ATOM 142 CB TYR A 13 3.633 4.115 3.009 1.00 0.00 C ATOM 143 CG TYR A 13 4.170 5.388 3.623 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.056 5.345 4.694 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.793 6.633 3.135 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.549 6.505 5.259 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.283 7.797 3.692 1.00 0.00 C ATOM 148 CZ TYR A 13 5.161 7.729 4.755 1.00 0.00 C ATOM 149 OH TYR A 13 5.650 8.887 5.314 1.00 0.00 O ATOM 0 H TYR A 13 4.100 5.036 0.569 1.00 0.00 H new ATOM 0 HA TYR A 13 5.470 3.173 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.658 4.318 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.478 3.378 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.364 4.389 5.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.104 6.691 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.235 6.454 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.981 8.756 3.298 1.00 0.00 H new ATOM 0 HH TYR A 13 5.279 9.661 4.841 1.00 0.00 H new ATOM 159 N SER A 14 3.989 1.157 1.916 1.00 0.00 N ATOM 160 CA SER A 14 3.388 -0.064 1.393 1.00 0.00 C ATOM 161 C SER A 14 3.241 -1.112 2.492 1.00 0.00 C ATOM 162 O SER A 14 3.772 -0.953 3.592 1.00 0.00 O ATOM 163 CB SER A 14 4.235 -0.625 0.248 1.00 0.00 C ATOM 164 OG SER A 14 3.429 -1.308 -0.696 1.00 0.00 O ATOM 0 H SER A 14 4.499 1.035 2.791 1.00 0.00 H new ATOM 0 HA SER A 14 2.396 0.182 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.769 0.187 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.988 -1.305 0.648 1.00 0.00 H new ATOM 0 HG SER A 14 2.487 -1.237 -0.434 1.00 0.00 H new ATOM 170 N CYS A 15 2.518 -2.184 2.187 1.00 0.00 N ATOM 171 CA CYS A 15 2.299 -3.259 3.147 1.00 0.00 C ATOM 172 C CYS A 15 3.141 -4.481 2.796 1.00 0.00 C ATOM 173 O CYS A 15 3.132 -4.948 1.658 1.00 0.00 O ATOM 174 CB CYS A 15 0.818 -3.640 3.188 1.00 0.00 C ATOM 175 SG CYS A 15 0.481 -5.220 4.031 1.00 0.00 S ATOM 0 H CYS A 15 2.073 -2.331 1.281 1.00 0.00 H new ATOM 0 HA CYS A 15 2.602 -2.902 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.263 -2.847 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.440 -3.697 2.167 1.00 0.00 H new ATOM 180 N ASN A 16 3.869 -4.995 3.782 1.00 0.00 N ATOM 181 CA ASN A 16 4.718 -6.163 3.578 1.00 0.00 C ATOM 182 C ASN A 16 4.126 -7.392 4.262 1.00 0.00 C ATOM 183 O ASN A 16 4.840 -8.166 4.900 1.00 0.00 O ATOM 184 CB ASN A 16 6.126 -5.897 4.113 1.00 0.00 C ATOM 185 CG ASN A 16 7.056 -7.077 3.907 1.00 0.00 C ATOM 186 OD1 ASN A 16 7.369 -7.444 2.774 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.502 -7.678 5.004 1.00 0.00 N ATOM 0 H ASN A 16 3.888 -4.621 4.731 1.00 0.00 H new ATOM 0 HA ASN A 16 4.775 -6.357 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.541 -5.020 3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.070 -5.664 5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.130 -8.478 4.928 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.216 -7.340 5.923 1.00 0.00 H new ATOM 194 N VAL A 17 2.815 -7.566 4.124 1.00 0.00 N ATOM 195 CA VAL A 17 2.126 -8.701 4.726 1.00 0.00 C ATOM 196 C VAL A 17 1.192 -9.371 3.726 1.00 0.00 C ATOM 197 O VAL A 17 1.167 -10.596 3.607 1.00 0.00 O ATOM 198 CB VAL A 17 1.314 -8.272 5.963 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.552 -9.456 6.538 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.227 -7.655 7.012 1.00 0.00 C ATOM 0 H VAL A 17 2.209 -6.935 3.600 1.00 0.00 H new ATOM 0 HA VAL A 17 2.894 -9.411 5.032 1.00 0.00 H new ATOM 0 HB VAL A 17 0.589 -7.518 5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.016 -9.134 7.411 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.132 -9.849 5.785 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.256 -10.235 6.830 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.637 -7.358 7.879 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.977 -8.385 7.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.723 -6.779 6.593 1.00 0.00 H new ATOM 210 N CYS A 18 0.424 -8.559 3.006 1.00 0.00 N ATOM 211 CA CYS A 18 -0.513 -9.073 2.014 1.00 0.00 C ATOM 212 C CYS A 18 -0.255 -8.446 0.647 1.00 0.00 C ATOM 213 O CYS A 18 -0.239 -9.136 -0.371 1.00 0.00 O ATOM 214 CB CYS A 18 -1.953 -8.796 2.451 1.00 0.00 C ATOM 215 SG CYS A 18 -2.392 -7.028 2.485 1.00 0.00 S ATOM 0 H CYS A 18 0.432 -7.543 3.091 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.365 -10.150 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.633 -9.315 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.107 -9.217 3.444 1.00 0.00 H new ATOM 220 N GLY A 19 -0.054 -7.132 0.632 1.00 0.00 N ATOM 221 CA GLY A 19 0.201 -6.434 -0.614 1.00 0.00 C ATOM 222 C GLY A 19 -0.686 -5.217 -0.789 1.00 0.00 C ATOM 223 O GLY A 19 -1.743 -5.295 -1.416 1.00 0.00 O ATOM 0 H GLY A 19 -0.063 -6.538 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.246 -6.126 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.044 -7.117 -1.448 1.00 0.00 H new ATOM 227 N LYS A 20 -0.258 -4.089 -0.232 1.00 0.00 N ATOM 228 CA LYS A 20 -1.020 -2.850 -0.328 1.00 0.00 C ATOM 229 C LYS A 20 -0.090 -1.644 -0.407 1.00 0.00 C ATOM 230 O LYS A 20 1.097 -1.742 -0.098 1.00 0.00 O ATOM 231 CB LYS A 20 -1.956 -2.708 0.874 1.00 0.00 C ATOM 232 CG LYS A 20 -3.223 -1.928 0.570 1.00 0.00 C ATOM 233 CD LYS A 20 -4.315 -2.221 1.585 1.00 0.00 C ATOM 234 CE LYS A 20 -5.700 -2.058 0.977 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.032 -0.628 0.728 1.00 0.00 N ATOM 0 H LYS A 20 0.614 -4.008 0.291 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.615 -2.888 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.228 -3.701 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.420 -2.213 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.003 -0.860 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.576 -2.181 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.199 -3.237 1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.210 -1.551 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.752 -2.611 0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.443 -2.492 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.983 -0.560 0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.007 -0.104 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.338 -0.220 0.070 1.00 0.00 H new ATOM 249 N ALA A 21 -0.637 -0.506 -0.821 1.00 0.00 N ATOM 250 CA ALA A 21 0.143 0.720 -0.937 1.00 0.00 C ATOM 251 C ALA A 21 -0.593 1.900 -0.311 1.00 0.00 C ATOM 252 O ALA A 21 -1.823 1.934 -0.285 1.00 0.00 O ATOM 253 CB ALA A 21 0.460 1.008 -2.397 1.00 0.00 C ATOM 0 H ALA A 21 -1.618 -0.408 -1.082 1.00 0.00 H new ATOM 0 HA ALA A 21 1.078 0.579 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.043 1.926 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.034 0.181 -2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.469 1.124 -2.955 1.00 0.00 H new ATOM 259 N PHE A 22 0.169 2.865 0.194 1.00 0.00 N ATOM 260 CA PHE A 22 -0.411 4.046 0.822 1.00 0.00 C ATOM 261 C PHE A 22 0.455 5.277 0.571 1.00 0.00 C ATOM 262 O PHE A 22 1.678 5.179 0.471 1.00 0.00 O ATOM 263 CB PHE A 22 -0.574 3.822 2.327 1.00 0.00 C ATOM 264 CG PHE A 22 -1.164 2.485 2.673 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.372 1.348 2.695 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.510 2.365 2.978 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.912 0.117 3.013 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.056 1.136 3.297 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.256 0.010 3.315 1.00 0.00 C ATOM 0 H PHE A 22 1.189 2.852 0.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.392 4.217 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.400 3.916 2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.209 4.608 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.679 1.425 2.461 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.140 3.242 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.284 -0.761 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.107 1.056 3.532 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.680 -0.951 3.564 1.00 0.00 H new ATOM 279 N VAL A 23 -0.188 6.436 0.468 1.00 0.00 N ATOM 280 CA VAL A 23 0.523 7.686 0.229 1.00 0.00 C ATOM 281 C VAL A 23 1.157 8.212 1.512 1.00 0.00 C ATOM 282 O VAL A 23 2.306 8.657 1.512 1.00 0.00 O ATOM 283 CB VAL A 23 -0.416 8.764 -0.346 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.335 10.071 -0.551 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.039 8.287 -1.649 1.00 0.00 C ATOM 0 H VAL A 23 -1.200 6.535 0.546 1.00 0.00 H new ATOM 0 HA VAL A 23 1.306 7.471 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.219 8.942 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.344 10.821 -0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.729 10.418 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.159 9.912 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.699 9.061 -2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.252 8.080 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.613 7.378 -1.467 1.00 0.00 H new ATOM 295 N LEU A 24 0.402 8.158 2.603 1.00 0.00 N ATOM 296 CA LEU A 24 0.890 8.628 3.895 1.00 0.00 C ATOM 297 C LEU A 24 1.186 7.456 4.825 1.00 0.00 C ATOM 298 O LEU A 24 0.897 6.305 4.500 1.00 0.00 O ATOM 299 CB LEU A 24 -0.135 9.561 4.541 1.00 0.00 C ATOM 300 CG LEU A 24 -0.638 10.713 3.670 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.844 11.381 4.311 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.473 11.727 3.435 1.00 0.00 C ATOM 0 H LEU A 24 -0.551 7.794 2.619 1.00 0.00 H new ATOM 0 HA LEU A 24 1.817 9.177 3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.993 8.965 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.305 9.981 5.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.944 10.307 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.187 12.198 3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.645 10.651 4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.565 11.774 5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.098 12.540 2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.809 12.127 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.309 11.241 2.931 1.00 0.00 H new ATOM 314 N SER A 25 1.761 7.758 5.985 1.00 0.00 N ATOM 315 CA SER A 25 2.097 6.729 6.962 1.00 0.00 C ATOM 316 C SER A 25 0.854 6.273 7.720 1.00 0.00 C ATOM 317 O SER A 25 0.646 5.079 7.931 1.00 0.00 O ATOM 318 CB SER A 25 3.144 7.254 7.947 1.00 0.00 C ATOM 319 OG SER A 25 2.644 8.355 8.685 1.00 0.00 O ATOM 0 H SER A 25 2.004 8.707 6.271 1.00 0.00 H new ATOM 0 HA SER A 25 2.509 5.874 6.426 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.436 6.457 8.631 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.041 7.553 7.404 1.00 0.00 H new ATOM 0 HG SER A 25 3.331 8.670 9.308 1.00 0.00 H new ATOM 325 N ALA A 26 0.031 7.234 8.127 1.00 0.00 N ATOM 326 CA ALA A 26 -1.193 6.932 8.859 1.00 0.00 C ATOM 327 C ALA A 26 -2.059 5.937 8.095 1.00 0.00 C ATOM 328 O ALA A 26 -2.616 5.006 8.679 1.00 0.00 O ATOM 329 CB ALA A 26 -1.972 8.210 9.134 1.00 0.00 C ATOM 0 H ALA A 26 0.190 8.228 7.962 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.915 6.476 9.809 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.884 7.970 9.681 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.360 8.888 9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.231 8.689 8.190 1.00 0.00 H new ATOM 335 N HIS A 27 -2.169 6.138 6.785 1.00 0.00 N ATOM 336 CA HIS A 27 -2.967 5.257 5.941 1.00 0.00 C ATOM 337 C HIS A 27 -2.441 3.826 5.997 1.00 0.00 C ATOM 338 O HIS A 27 -3.215 2.871 6.079 1.00 0.00 O ATOM 339 CB HIS A 27 -2.963 5.757 4.496 1.00 0.00 C ATOM 340 CG HIS A 27 -3.683 7.057 4.311 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.879 7.640 3.076 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.259 7.887 5.212 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.541 8.773 3.227 1.00 0.00 C ATOM 344 NE2 HIS A 27 -4.785 8.946 4.513 1.00 0.00 N ATOM 0 H HIS A 27 -1.715 6.903 6.286 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.990 5.265 6.318 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.932 5.872 4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.422 5.002 3.858 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.298 7.743 6.282 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.833 9.444 2.433 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.283 9.737 4.921 1.00 0.00 H new ATOM 352 N LEU A 28 -1.121 3.684 5.952 1.00 0.00 N ATOM 353 CA LEU A 28 -0.490 2.369 5.998 1.00 0.00 C ATOM 354 C LEU A 28 -0.710 1.707 7.354 1.00 0.00 C ATOM 355 O LEU A 28 -1.045 0.525 7.431 1.00 0.00 O ATOM 356 CB LEU A 28 1.008 2.490 5.713 1.00 0.00 C ATOM 357 CG LEU A 28 1.841 1.230 5.953 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.374 0.102 5.046 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.319 1.518 5.733 1.00 0.00 C ATOM 0 H LEU A 28 -0.466 4.463 5.884 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.950 1.745 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.136 2.794 4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.412 3.291 6.332 1.00 0.00 H new ATOM 0 HG LEU A 28 1.703 0.917 6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.978 -0.787 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.327 -0.121 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.482 0.404 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.897 0.610 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.475 1.856 4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.645 2.295 6.425 1.00 0.00 H new ATOM 371 N ASN A 29 -0.521 2.476 8.421 1.00 0.00 N ATOM 372 CA ASN A 29 -0.700 1.964 9.774 1.00 0.00 C ATOM 373 C ASN A 29 -2.128 1.469 9.984 1.00 0.00 C ATOM 374 O ASN A 29 -2.345 0.340 10.422 1.00 0.00 O ATOM 375 CB ASN A 29 -0.369 3.049 10.801 1.00 0.00 C ATOM 376 CG ASN A 29 1.117 3.137 11.091 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.924 2.443 10.471 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.486 3.992 12.037 1.00 0.00 N ATOM 0 H ASN A 29 -0.244 3.457 8.375 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.019 1.124 9.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.722 4.013 10.434 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.906 2.844 11.727 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.472 4.094 12.276 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.783 4.547 12.525 1.00 0.00 H new ATOM 385 N GLN A 30 -3.097 2.322 9.668 1.00 0.00 N ATOM 386 CA GLN A 30 -4.504 1.971 9.822 1.00 0.00 C ATOM 387 C GLN A 30 -4.796 0.610 9.199 1.00 0.00 C ATOM 388 O GLN A 30 -5.645 -0.137 9.687 1.00 0.00 O ATOM 389 CB GLN A 30 -5.391 3.040 9.180 1.00 0.00 C ATOM 390 CG GLN A 30 -5.741 4.183 10.119 1.00 0.00 C ATOM 391 CD GLN A 30 -6.139 3.703 11.500 1.00 0.00 C ATOM 392 OE1 GLN A 30 -5.405 3.892 12.471 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.307 3.079 11.597 1.00 0.00 N ATOM 0 H GLN A 30 -2.934 3.261 9.304 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.725 1.918 10.888 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.884 3.443 8.303 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.312 2.574 8.829 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.885 4.853 10.204 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.559 4.763 9.690 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.884 2.944 10.766 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.628 2.735 12.502 1.00 0.00 H new ATOM 402 N HIS A 31 -4.089 0.294 8.119 1.00 0.00 N ATOM 403 CA HIS A 31 -4.273 -0.978 7.430 1.00 0.00 C ATOM 404 C HIS A 31 -3.719 -2.131 8.262 1.00 0.00 C ATOM 405 O HIS A 31 -4.444 -3.066 8.606 1.00 0.00 O ATOM 406 CB HIS A 31 -3.589 -0.945 6.063 1.00 0.00 C ATOM 407 CG HIS A 31 -3.491 -2.290 5.410 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.595 -3.045 5.074 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.412 -3.012 5.028 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.199 -4.175 4.517 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.879 -4.180 4.476 1.00 0.00 N ATOM 0 H HIS A 31 -3.383 0.901 7.702 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.342 -1.136 7.289 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.139 -0.271 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.587 -0.532 6.177 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.565 -2.773 5.231 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.377 -2.724 5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.845 -4.962 4.156 1.00 0.00 H new ATOM 419 N LEU A 32 -2.431 -2.060 8.580 1.00 0.00 N ATOM 420 CA LEU A 32 -1.780 -3.099 9.370 1.00 0.00 C ATOM 421 C LEU A 32 -2.722 -3.638 10.442 1.00 0.00 C ATOM 422 O LEU A 32 -2.657 -4.813 10.805 1.00 0.00 O ATOM 423 CB LEU A 32 -0.509 -2.550 10.021 1.00 0.00 C ATOM 424 CG LEU A 32 0.610 -2.136 9.064 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.678 -1.345 9.803 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.217 -3.359 8.393 1.00 0.00 C ATOM 0 H LEU A 32 -1.817 -1.294 8.303 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.514 -3.918 8.701 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.780 -1.686 10.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.117 -3.306 10.701 1.00 0.00 H new ATOM 0 HG LEU A 32 0.184 -1.497 8.291 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.466 -1.059 9.106 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.233 -0.449 10.236 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.101 -1.960 10.597 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.011 -3.046 7.716 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.629 -4.024 9.152 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.446 -3.885 7.830 1.00 0.00 H new ATOM 438 N ARG A 33 -3.597 -2.773 10.944 1.00 0.00 N ATOM 439 CA ARG A 33 -4.553 -3.162 11.973 1.00 0.00 C ATOM 440 C ARG A 33 -5.113 -4.554 11.696 1.00 0.00 C ATOM 441 O ARG A 33 -5.157 -5.406 12.583 1.00 0.00 O ATOM 442 CB ARG A 33 -5.694 -2.147 12.050 1.00 0.00 C ATOM 443 CG ARG A 33 -5.306 -0.845 12.732 1.00 0.00 C ATOM 444 CD ARG A 33 -6.531 -0.042 13.140 1.00 0.00 C ATOM 445 NE ARG A 33 -7.295 -0.707 14.192 1.00 0.00 N ATOM 446 CZ ARG A 33 -6.957 -0.678 15.476 1.00 0.00 C ATOM 447 NH1 ARG A 33 -5.874 -0.019 15.865 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.703 -1.307 16.375 1.00 0.00 N ATOM 0 H ARG A 33 -3.663 -1.797 10.654 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.031 -3.183 12.929 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.043 -1.929 11.041 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.531 -2.594 12.587 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.701 -1.061 13.613 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.688 -0.251 12.059 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.220 0.944 13.486 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.170 0.112 12.270 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.134 -1.222 13.926 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.298 0.467 15.177 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.617 0.002 16.852 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.538 -1.814 16.080 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.442 -1.284 17.361 1.00 0.00 H new ATOM 462 N VAL A 34 -5.543 -4.777 10.457 1.00 0.00 N ATOM 463 CA VAL A 34 -6.101 -6.065 10.062 1.00 0.00 C ATOM 464 C VAL A 34 -5.139 -7.203 10.384 1.00 0.00 C ATOM 465 O VAL A 34 -5.550 -8.263 10.855 1.00 0.00 O ATOM 466 CB VAL A 34 -6.430 -6.096 8.558 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.363 -4.951 8.192 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.154 -6.039 7.732 1.00 0.00 C ATOM 0 H VAL A 34 -5.515 -4.082 9.710 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.021 -6.199 10.631 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.939 -7.034 8.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.585 -4.989 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.290 -5.042 8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.884 -4.001 8.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.406 -6.062 6.672 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.615 -5.119 7.957 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.525 -6.896 7.974 1.00 0.00 H new ATOM 478 N HIS A 35 -3.854 -6.975 10.127 1.00 0.00 N ATOM 479 CA HIS A 35 -2.832 -7.981 10.391 1.00 0.00 C ATOM 480 C HIS A 35 -2.495 -8.037 11.878 1.00 0.00 C ATOM 481 O HIS A 35 -1.326 -8.003 12.263 1.00 0.00 O ATOM 482 CB HIS A 35 -1.570 -7.681 9.581 1.00 0.00 C ATOM 483 CG HIS A 35 -1.836 -7.435 8.128 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.623 -8.263 7.356 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.414 -6.445 7.306 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.673 -7.794 6.122 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.948 -6.691 6.065 1.00 0.00 N ATOM 0 H HIS A 35 -3.497 -6.103 9.737 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.226 -8.951 10.089 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.075 -6.807 10.005 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.878 -8.517 9.679 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.093 -9.106 7.686 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.776 -5.616 7.576 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.215 -8.237 5.299 1.00 0.00 H new ATOM 495 N THR A 36 -3.528 -8.122 12.711 1.00 0.00 N ATOM 496 CA THR A 36 -3.342 -8.180 14.155 1.00 0.00 C ATOM 497 C THR A 36 -3.879 -9.487 14.726 1.00 0.00 C ATOM 498 O THR A 36 -3.363 -9.999 15.719 1.00 0.00 O ATOM 499 CB THR A 36 -4.039 -7.000 14.859 1.00 0.00 C ATOM 500 OG1 THR A 36 -3.603 -6.916 16.221 1.00 0.00 O ATOM 501 CG2 THR A 36 -5.551 -7.161 14.815 1.00 0.00 C ATOM 0 H THR A 36 -4.502 -8.152 12.410 1.00 0.00 H new ATOM 0 HA THR A 36 -2.269 -8.120 14.338 1.00 0.00 H new ATOM 0 HB THR A 36 -3.771 -6.083 14.335 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.049 -6.163 16.661 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.022 -6.316 15.318 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.883 -7.196 13.777 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.833 -8.086 15.318 1.00 0.00 H new ATOM 509 N GLN A 37 -4.917 -10.022 14.092 1.00 0.00 N ATOM 510 CA GLN A 37 -5.524 -11.271 14.539 1.00 0.00 C ATOM 511 C GLN A 37 -4.499 -12.400 14.550 1.00 0.00 C ATOM 512 O GLN A 37 -3.408 -12.266 13.997 1.00 0.00 O ATOM 513 CB GLN A 37 -6.701 -11.643 13.635 1.00 0.00 C ATOM 514 CG GLN A 37 -7.823 -10.617 13.645 1.00 0.00 C ATOM 515 CD GLN A 37 -8.749 -10.754 12.453 1.00 0.00 C ATOM 516 OE1 GLN A 37 -9.287 -11.829 12.190 1.00 0.00 O ATOM 517 NE2 GLN A 37 -8.940 -9.661 11.723 1.00 0.00 N ATOM 0 H GLN A 37 -5.355 -9.611 13.268 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.888 -11.125 15.556 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.340 -11.764 12.614 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.099 -12.608 13.949 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.400 -10.725 14.563 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.394 -9.615 13.654 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.474 -8.790 11.977 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.553 -9.693 10.908 1.00 0.00 H new ATOM 526 N GLU A 38 -4.858 -13.513 15.182 1.00 0.00 N ATOM 527 CA GLU A 38 -3.969 -14.665 15.265 1.00 0.00 C ATOM 528 C GLU A 38 -4.330 -15.709 14.213 1.00 0.00 C ATOM 529 O GLU A 38 -5.323 -16.426 14.347 1.00 0.00 O ATOM 530 CB GLU A 38 -4.034 -15.288 16.661 1.00 0.00 C ATOM 531 CG GLU A 38 -3.133 -14.605 17.676 1.00 0.00 C ATOM 532 CD GLU A 38 -3.450 -13.132 17.839 1.00 0.00 C ATOM 533 OE1 GLU A 38 -2.940 -12.323 17.035 1.00 0.00 O ATOM 534 OE2 GLU A 38 -4.208 -12.787 18.770 1.00 0.00 O ATOM 0 H GLU A 38 -5.758 -13.641 15.644 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.952 -14.321 15.075 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.063 -15.251 17.018 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.758 -16.340 16.593 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.235 -15.104 18.640 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.094 -14.717 17.367 1.00 0.00 H new ATOM 541 N THR A 39 -3.518 -15.789 13.163 1.00 0.00 N ATOM 542 CA THR A 39 -3.752 -16.742 12.086 1.00 0.00 C ATOM 543 C THR A 39 -2.475 -17.494 11.730 1.00 0.00 C ATOM 544 O THR A 39 -1.415 -16.890 11.557 1.00 0.00 O ATOM 545 CB THR A 39 -4.292 -16.043 10.824 1.00 0.00 C ATOM 546 OG1 THR A 39 -3.267 -15.237 10.234 1.00 0.00 O ATOM 547 CG2 THR A 39 -5.497 -15.176 11.159 1.00 0.00 C ATOM 0 H THR A 39 -2.692 -15.204 13.036 1.00 0.00 H new ATOM 0 HA THR A 39 -4.498 -17.450 12.447 1.00 0.00 H new ATOM 0 HB THR A 39 -4.603 -16.811 10.115 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.618 -14.797 9.431 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.861 -14.693 10.252 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.287 -15.798 11.581 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.208 -14.416 11.884 1.00 0.00 H new ATOM 555 N LEU A 40 -2.581 -18.813 11.619 1.00 0.00 N ATOM 556 CA LEU A 40 -1.433 -19.648 11.282 1.00 0.00 C ATOM 557 C LEU A 40 -0.617 -19.022 10.155 1.00 0.00 C ATOM 558 O LEU A 40 -1.148 -18.280 9.329 1.00 0.00 O ATOM 559 CB LEU A 40 -1.897 -21.047 10.874 1.00 0.00 C ATOM 560 CG LEU A 40 -2.691 -21.138 9.570 1.00 0.00 C ATOM 561 CD1 LEU A 40 -2.500 -22.500 8.923 1.00 0.00 C ATOM 562 CD2 LEU A 40 -4.167 -20.868 9.825 1.00 0.00 C ATOM 0 H LEU A 40 -3.450 -19.328 11.757 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.799 -19.725 12.166 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.020 -21.688 10.787 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.510 -21.453 11.678 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.316 -20.378 8.885 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.072 -22.546 7.997 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.443 -22.654 8.705 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.847 -23.278 9.603 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.717 -20.937 8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.556 -21.605 10.528 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.287 -19.869 10.243 1.00 0.00 H new ATOM 574 N SER A 41 0.676 -19.328 10.127 1.00 0.00 N ATOM 575 CA SER A 41 1.566 -18.794 9.103 1.00 0.00 C ATOM 576 C SER A 41 1.017 -19.074 7.707 1.00 0.00 C ATOM 577 O SER A 41 0.365 -20.091 7.477 1.00 0.00 O ATOM 578 CB SER A 41 2.963 -19.401 9.245 1.00 0.00 C ATOM 579 OG SER A 41 3.746 -18.668 10.172 1.00 0.00 O ATOM 0 H SER A 41 1.131 -19.943 10.802 1.00 0.00 H new ATOM 0 HA SER A 41 1.631 -17.715 9.239 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.881 -20.437 9.573 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.459 -19.412 8.274 1.00 0.00 H new ATOM 0 HG SER A 41 4.604 -18.433 9.761 1.00 0.00 H new ATOM 585 N GLY A 42 1.287 -18.162 6.778 1.00 0.00 N ATOM 586 CA GLY A 42 0.813 -18.327 5.416 1.00 0.00 C ATOM 587 C GLY A 42 1.892 -18.845 4.486 1.00 0.00 C ATOM 588 O GLY A 42 2.271 -20.015 4.531 1.00 0.00 O ATOM 0 H GLY A 42 1.826 -17.312 6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.031 -19.017 5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.445 -17.371 5.044 1.00 0.00 H new ATOM 592 N PRO A 43 2.404 -17.960 3.617 1.00 0.00 N ATOM 593 CA PRO A 43 3.452 -18.312 2.655 1.00 0.00 C ATOM 594 C PRO A 43 4.794 -18.575 3.330 1.00 0.00 C ATOM 595 O PRO A 43 5.460 -19.570 3.043 1.00 0.00 O ATOM 596 CB PRO A 43 3.538 -17.076 1.756 1.00 0.00 C ATOM 597 CG PRO A 43 3.046 -15.955 2.606 1.00 0.00 C ATOM 598 CD PRO A 43 2.000 -16.549 3.508 1.00 0.00 C ATOM 0 HA PRO A 43 3.220 -19.231 2.117 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.560 -16.900 1.421 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.926 -17.193 0.862 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.859 -15.519 3.186 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.626 -15.156 1.994 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.984 -16.059 4.482 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.001 -16.449 3.085 1.00 0.00 H new ATOM 606 N SER A 44 5.186 -17.676 4.227 1.00 0.00 N ATOM 607 CA SER A 44 6.451 -17.809 4.940 1.00 0.00 C ATOM 608 C SER A 44 6.561 -16.768 6.050 1.00 0.00 C ATOM 609 O SER A 44 5.854 -15.761 6.044 1.00 0.00 O ATOM 610 CB SER A 44 7.626 -17.662 3.970 1.00 0.00 C ATOM 611 OG SER A 44 8.772 -18.343 4.451 1.00 0.00 O ATOM 0 H SER A 44 4.646 -16.848 4.477 1.00 0.00 H new ATOM 0 HA SER A 44 6.483 -18.801 5.391 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.347 -18.058 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.858 -16.606 3.832 1.00 0.00 H new ATOM 0 HG SER A 44 9.508 -18.236 3.813 1.00 0.00 H new ATOM 617 N SER A 45 7.453 -17.021 7.003 1.00 0.00 N ATOM 618 CA SER A 45 7.654 -16.108 8.123 1.00 0.00 C ATOM 619 C SER A 45 9.019 -16.332 8.767 1.00 0.00 C ATOM 620 O SER A 45 9.329 -17.431 9.225 1.00 0.00 O ATOM 621 CB SER A 45 6.549 -16.295 9.164 1.00 0.00 C ATOM 622 OG SER A 45 6.449 -17.650 9.564 1.00 0.00 O ATOM 0 H SER A 45 8.047 -17.850 7.022 1.00 0.00 H new ATOM 0 HA SER A 45 7.615 -15.088 7.741 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.755 -15.670 10.033 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.596 -15.963 8.751 1.00 0.00 H new ATOM 0 HG SER A 45 7.346 -18.041 9.623 1.00 0.00 H new ATOM 628 N GLY A 46 9.831 -15.280 8.799 1.00 0.00 N ATOM 629 CA GLY A 46 11.153 -15.381 9.389 1.00 0.00 C ATOM 630 C GLY A 46 11.769 -14.024 9.668 1.00 0.00 C ATOM 631 O GLY A 46 11.038 -13.037 9.733 1.00 0.00 O ATOM 0 H GLY A 46 9.597 -14.360 8.427 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.090 -15.946 10.319 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.805 -15.942 8.719 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.643 -5.868 4.303 1.00 0.00 ZN