USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 456 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: A 26 GLN : amide:sc= -5.41! C(o=-5.4!,f=-7.8!) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 GLY N :NH3+ -133:sc= -0.0159 (180deg=-1.99) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= -0.109 (180deg=-0.707) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.51! C(o=-1.5!,f=-8.1!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 35 GLN : amide:sc=-0.00272 K(o=-0.0027,f=-3!) USER MOD Single : A 39 SER OG : rot -82:sc= -3.18! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0267 X(o=-0.027,f=-0.23) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 60 GLN : amide:sc= -0.231 X(o=-0.23,f=-0.72) USER MOD Single : A 61 SER OG : rot 180:sc= -0.012 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.0978 X(o=-0.098,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.494 -4.710 3.626 1.00 0.00 N ATOM 2 CA GLY A 1 6.875 -5.689 2.689 1.00 0.00 C ATOM 3 C GLY A 1 7.695 -5.751 1.398 1.00 0.00 C ATOM 4 O GLY A 1 8.907 -5.820 1.424 1.00 0.00 O ATOM 0 H1 GLY A 1 7.562 -5.132 4.574 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.446 -4.461 3.289 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.907 -3.853 3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.832 -6.675 3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.849 -5.396 2.467 1.00 0.00 H new ATOM 10 N LYS A 2 7.042 -5.726 0.269 1.00 0.00 N ATOM 11 CA LYS A 2 7.782 -5.786 -1.023 1.00 0.00 C ATOM 12 C LYS A 2 8.906 -4.748 -1.023 1.00 0.00 C ATOM 13 O LYS A 2 9.976 -4.981 -0.499 1.00 0.00 O ATOM 14 CB LYS A 2 6.814 -5.515 -2.179 1.00 0.00 C ATOM 15 CG LYS A 2 7.589 -5.468 -3.498 1.00 0.00 C ATOM 16 CD LYS A 2 7.515 -6.833 -4.184 1.00 0.00 C ATOM 17 CE LYS A 2 8.771 -7.642 -3.855 1.00 0.00 C ATOM 18 NZ LYS A 2 9.954 -7.010 -4.506 1.00 0.00 N ATOM 0 H LYS A 2 6.027 -5.667 0.185 1.00 0.00 H new ATOM 0 HA LYS A 2 8.218 -6.777 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.054 -6.295 -2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.294 -4.571 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.173 -4.699 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.629 -5.199 -3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.627 -7.370 -3.852 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.425 -6.705 -5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.916 -7.685 -2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.657 -8.669 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.658 -7.741 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.656 -6.534 -5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.375 -6.313 -3.859 1.00 0.00 H new ATOM 32 N GLU A 3 8.675 -3.610 -1.607 1.00 0.00 N ATOM 33 CA GLU A 3 9.737 -2.562 -1.638 1.00 0.00 C ATOM 34 C GLU A 3 9.104 -1.175 -1.632 1.00 0.00 C ATOM 35 O GLU A 3 7.990 -0.987 -1.185 1.00 0.00 O ATOM 36 CB GLU A 3 10.586 -2.732 -2.897 1.00 0.00 C ATOM 37 CG GLU A 3 12.059 -2.863 -2.505 1.00 0.00 C ATOM 38 CD GLU A 3 12.920 -2.052 -3.474 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.711 -2.177 -4.669 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.776 -1.319 -3.003 1.00 0.00 O ATOM 0 H GLU A 3 7.799 -3.356 -2.065 1.00 0.00 H new ATOM 0 HA GLU A 3 10.368 -2.668 -0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.265 -3.616 -3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.449 -1.877 -3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.208 -2.508 -1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.360 -3.911 -2.525 1.00 0.00 H new ATOM 47 N CYS A 4 9.818 -0.194 -2.107 1.00 0.00 N ATOM 48 CA CYS A 4 9.268 1.188 -2.107 1.00 0.00 C ATOM 49 C CYS A 4 7.976 1.238 -2.921 1.00 0.00 C ATOM 50 O CYS A 4 7.990 1.467 -4.113 1.00 0.00 O ATOM 51 CB CYS A 4 10.283 2.150 -2.708 1.00 0.00 C ATOM 52 SG CYS A 4 9.561 3.790 -2.908 1.00 0.00 S ATOM 0 H CYS A 4 10.757 -0.290 -2.494 1.00 0.00 H new ATOM 0 HA CYS A 4 9.056 1.481 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.161 2.209 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.620 1.775 -3.674 1.00 0.00 H new ATOM 57 N ASP A 5 6.857 1.024 -2.287 1.00 0.00 N ATOM 58 CA ASP A 5 5.564 1.060 -3.023 1.00 0.00 C ATOM 59 C ASP A 5 5.486 2.339 -3.864 1.00 0.00 C ATOM 60 O ASP A 5 5.050 2.321 -4.998 1.00 0.00 O ATOM 61 CB ASP A 5 4.407 1.034 -2.022 1.00 0.00 C ATOM 62 CG ASP A 5 3.079 0.956 -2.777 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.804 -0.087 -3.347 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.362 1.943 -2.776 1.00 0.00 O ATOM 0 H ASP A 5 6.783 0.825 -1.289 1.00 0.00 H new ATOM 0 HA ASP A 5 5.496 0.192 -3.679 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.509 0.178 -1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.431 1.928 -1.399 1.00 0.00 H new ATOM 69 N CYS A 6 5.906 3.448 -3.318 1.00 0.00 N ATOM 70 CA CYS A 6 5.855 4.724 -4.088 1.00 0.00 C ATOM 71 C CYS A 6 6.939 5.671 -3.552 1.00 0.00 C ATOM 72 O CYS A 6 7.405 5.526 -2.439 1.00 0.00 O ATOM 73 CB CYS A 6 4.440 5.325 -3.957 1.00 0.00 C ATOM 74 SG CYS A 6 4.471 7.097 -3.529 1.00 0.00 S ATOM 0 H CYS A 6 6.282 3.526 -2.373 1.00 0.00 H new ATOM 0 HA CYS A 6 6.052 4.556 -5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.903 5.191 -4.896 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.886 4.780 -3.193 1.00 0.00 H new ATOM 79 N SER A 7 7.345 6.635 -4.334 1.00 0.00 N ATOM 80 CA SER A 7 8.400 7.576 -3.862 1.00 0.00 C ATOM 81 C SER A 7 7.797 8.961 -3.619 1.00 0.00 C ATOM 82 O SER A 7 8.375 9.787 -2.941 1.00 0.00 O ATOM 83 CB SER A 7 9.498 7.680 -4.916 1.00 0.00 C ATOM 84 OG SER A 7 10.722 7.209 -4.368 1.00 0.00 O ATOM 0 H SER A 7 6.993 6.811 -5.275 1.00 0.00 H new ATOM 0 HA SER A 7 8.820 7.200 -2.929 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.231 7.094 -5.795 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.607 8.714 -5.243 1.00 0.00 H new ATOM 0 HG SER A 7 11.429 7.273 -5.044 1.00 0.00 H new ATOM 90 N SER A 8 6.641 9.226 -4.163 1.00 0.00 N ATOM 91 CA SER A 8 6.018 10.563 -3.953 1.00 0.00 C ATOM 92 C SER A 8 5.716 10.749 -2.459 1.00 0.00 C ATOM 93 O SER A 8 4.988 9.968 -1.880 1.00 0.00 O ATOM 94 CB SER A 8 4.720 10.647 -4.752 1.00 0.00 C ATOM 95 OG SER A 8 4.875 11.592 -5.803 1.00 0.00 O ATOM 0 H SER A 8 6.104 8.579 -4.740 1.00 0.00 H new ATOM 0 HA SER A 8 6.700 11.345 -4.288 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.468 9.669 -5.161 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.897 10.942 -4.101 1.00 0.00 H new ATOM 0 HG SER A 8 4.044 11.647 -6.319 1.00 0.00 H new ATOM 101 N PRO A 9 6.289 11.774 -1.874 1.00 0.00 N ATOM 102 CA PRO A 9 6.098 12.076 -0.444 1.00 0.00 C ATOM 103 C PRO A 9 4.735 12.734 -0.216 1.00 0.00 C ATOM 104 O PRO A 9 4.189 12.696 0.870 1.00 0.00 O ATOM 105 CB PRO A 9 7.240 13.045 -0.124 1.00 0.00 C ATOM 106 CG PRO A 9 7.665 13.676 -1.470 1.00 0.00 C ATOM 107 CD PRO A 9 7.173 12.725 -2.578 1.00 0.00 C ATOM 0 HA PRO A 9 6.114 11.189 0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.914 13.812 0.579 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.075 12.521 0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.228 14.667 -1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.747 13.797 -1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.636 13.266 -3.357 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.005 12.212 -3.061 1.00 0.00 H new ATOM 115 N GLU A 10 4.177 13.328 -1.234 1.00 0.00 N ATOM 116 CA GLU A 10 2.845 13.975 -1.081 1.00 0.00 C ATOM 117 C GLU A 10 1.770 12.891 -1.157 1.00 0.00 C ATOM 118 O GLU A 10 0.676 13.041 -0.651 1.00 0.00 O ATOM 119 CB GLU A 10 2.637 14.986 -2.211 1.00 0.00 C ATOM 120 CG GLU A 10 2.009 16.262 -1.651 1.00 0.00 C ATOM 121 CD GLU A 10 2.115 17.379 -2.692 1.00 0.00 C ATOM 122 OE1 GLU A 10 1.401 17.310 -3.678 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.908 18.282 -2.484 1.00 0.00 O ATOM 0 H GLU A 10 4.587 13.393 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 10 2.785 14.494 -0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.591 15.217 -2.686 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.993 14.559 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.964 16.085 -1.396 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.515 16.557 -0.732 1.00 0.00 H new ATOM 130 N ASN A 11 2.088 11.796 -1.790 1.00 0.00 N ATOM 131 CA ASN A 11 1.115 10.680 -1.913 1.00 0.00 C ATOM 132 C ASN A 11 0.848 10.086 -0.524 1.00 0.00 C ATOM 133 O ASN A 11 1.760 9.612 0.124 1.00 0.00 O ATOM 134 CB ASN A 11 1.719 9.604 -2.816 1.00 0.00 C ATOM 135 CG ASN A 11 0.612 8.877 -3.578 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.550 8.980 -3.234 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.928 8.142 -4.610 1.00 0.00 N ATOM 0 H ASN A 11 2.992 11.627 -2.232 1.00 0.00 H new ATOM 0 HA ASN A 11 0.179 11.043 -2.338 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.417 10.058 -3.519 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.287 8.892 -2.217 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.200 7.653 -5.130 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.903 8.057 -4.896 1.00 0.00 H new ATOM 144 N PRO A 12 -0.392 10.127 -0.100 1.00 0.00 N ATOM 145 CA PRO A 12 -0.794 9.594 1.213 1.00 0.00 C ATOM 146 C PRO A 12 -0.885 8.065 1.168 1.00 0.00 C ATOM 147 O PRO A 12 -0.795 7.399 2.180 1.00 0.00 O ATOM 148 CB PRO A 12 -2.171 10.219 1.450 1.00 0.00 C ATOM 149 CG PRO A 12 -2.721 10.600 0.054 1.00 0.00 C ATOM 150 CD PRO A 12 -1.503 10.703 -0.884 1.00 0.00 C ATOM 0 HA PRO A 12 -0.084 9.830 2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.836 9.516 1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.094 11.097 2.091 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.424 9.848 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.260 11.546 0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.665 10.151 -1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.300 11.737 -1.161 1.00 0.00 H new ATOM 158 N CYS A 13 -1.059 7.504 0.003 1.00 0.00 N ATOM 159 CA CYS A 13 -1.154 6.020 -0.103 1.00 0.00 C ATOM 160 C CYS A 13 0.221 5.403 0.146 1.00 0.00 C ATOM 161 O CYS A 13 0.335 4.249 0.505 1.00 0.00 O ATOM 162 CB CYS A 13 -1.643 5.637 -1.503 1.00 0.00 C ATOM 163 SG CYS A 13 -3.432 5.864 -1.596 1.00 0.00 S ATOM 0 H CYS A 13 -1.140 8.008 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.859 5.647 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.148 6.252 -2.254 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.385 4.600 -1.719 1.00 0.00 H new ATOM 168 N CYS A 14 1.269 6.156 -0.040 1.00 0.00 N ATOM 169 CA CYS A 14 2.623 5.588 0.188 1.00 0.00 C ATOM 170 C CYS A 14 3.378 6.414 1.225 1.00 0.00 C ATOM 171 O CYS A 14 3.060 7.556 1.488 1.00 0.00 O ATOM 172 CB CYS A 14 3.391 5.551 -1.135 1.00 0.00 C ATOM 173 SG CYS A 14 4.006 7.199 -1.559 1.00 0.00 S ATOM 0 H CYS A 14 1.246 7.131 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 14 2.526 4.572 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.225 4.854 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.741 5.184 -1.929 1.00 0.00 H new ATOM 178 N ASP A 15 4.372 5.825 1.820 1.00 0.00 N ATOM 179 CA ASP A 15 5.165 6.535 2.853 1.00 0.00 C ATOM 180 C ASP A 15 6.580 6.762 2.332 1.00 0.00 C ATOM 181 O ASP A 15 7.232 5.841 1.873 1.00 0.00 O ATOM 182 CB ASP A 15 5.221 5.679 4.111 1.00 0.00 C ATOM 183 CG ASP A 15 5.210 6.579 5.347 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.540 7.746 5.209 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.873 6.087 6.411 1.00 0.00 O ATOM 0 H ASP A 15 4.672 4.869 1.631 1.00 0.00 H new ATOM 0 HA ASP A 15 4.702 7.495 3.081 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.370 4.998 4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.121 5.064 4.105 1.00 0.00 H new ATOM 190 N ALA A 16 7.053 7.979 2.394 1.00 0.00 N ATOM 191 CA ALA A 16 8.421 8.283 1.900 1.00 0.00 C ATOM 192 C ALA A 16 9.456 7.889 2.959 1.00 0.00 C ATOM 193 O ALA A 16 10.562 7.499 2.641 1.00 0.00 O ATOM 194 CB ALA A 16 8.537 9.782 1.613 1.00 0.00 C ATOM 0 H ALA A 16 6.543 8.779 2.769 1.00 0.00 H new ATOM 0 HA ALA A 16 8.606 7.718 0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.540 10.006 1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.806 10.065 0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.348 10.343 2.528 1.00 0.00 H new ATOM 200 N ALA A 17 9.108 7.985 4.214 1.00 0.00 N ATOM 201 CA ALA A 17 10.078 7.611 5.282 1.00 0.00 C ATOM 202 C ALA A 17 10.484 6.152 5.091 1.00 0.00 C ATOM 203 O ALA A 17 11.573 5.744 5.447 1.00 0.00 O ATOM 204 CB ALA A 17 9.423 7.786 6.653 1.00 0.00 C ATOM 0 H ALA A 17 8.198 8.305 4.545 1.00 0.00 H new ATOM 0 HA ALA A 17 10.959 8.251 5.223 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.133 7.512 7.433 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.124 8.826 6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.544 7.145 6.721 1.00 0.00 H new ATOM 210 N THR A 18 9.617 5.367 4.518 1.00 0.00 N ATOM 211 CA THR A 18 9.941 3.935 4.283 1.00 0.00 C ATOM 212 C THR A 18 9.691 3.605 2.810 1.00 0.00 C ATOM 213 O THR A 18 9.863 2.483 2.377 1.00 0.00 O ATOM 214 CB THR A 18 9.051 3.057 5.167 1.00 0.00 C ATOM 215 OG1 THR A 18 7.762 2.948 4.579 1.00 0.00 O ATOM 216 CG2 THR A 18 8.929 3.687 6.554 1.00 0.00 C ATOM 0 H THR A 18 8.692 5.658 4.201 1.00 0.00 H new ATOM 0 HA THR A 18 10.986 3.746 4.530 1.00 0.00 H new ATOM 0 HB THR A 18 9.494 2.065 5.258 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.192 2.385 5.143 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.295 3.062 7.183 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.918 3.770 7.004 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.486 4.679 6.465 1.00 0.00 H new ATOM 224 N CYS A 19 9.293 4.580 2.031 1.00 0.00 N ATOM 225 CA CYS A 19 9.042 4.323 0.585 1.00 0.00 C ATOM 226 C CYS A 19 7.972 3.242 0.404 1.00 0.00 C ATOM 227 O CYS A 19 7.740 2.773 -0.687 1.00 0.00 O ATOM 228 CB CYS A 19 10.347 3.884 -0.057 1.00 0.00 C ATOM 229 SG CYS A 19 10.589 4.859 -1.555 1.00 0.00 S ATOM 0 H CYS A 19 9.132 5.540 2.336 1.00 0.00 H new ATOM 0 HA CYS A 19 8.678 5.233 0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.179 4.031 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.315 2.821 -0.296 1.00 0.00 H new ATOM 234 N LYS A 20 7.301 2.847 1.453 1.00 0.00 N ATOM 235 CA LYS A 20 6.261 1.786 1.291 1.00 0.00 C ATOM 236 C LYS A 20 4.900 2.268 1.794 1.00 0.00 C ATOM 237 O LYS A 20 4.806 3.147 2.626 1.00 0.00 O ATOM 238 CB LYS A 20 6.678 0.537 2.069 1.00 0.00 C ATOM 239 CG LYS A 20 8.070 0.088 1.615 1.00 0.00 C ATOM 240 CD LYS A 20 8.909 -0.281 2.840 1.00 0.00 C ATOM 241 CE LYS A 20 8.584 -1.713 3.268 1.00 0.00 C ATOM 242 NZ LYS A 20 8.324 -1.746 4.735 1.00 0.00 N ATOM 0 H LYS A 20 7.423 3.205 2.400 1.00 0.00 H new ATOM 0 HA LYS A 20 6.173 1.552 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.684 0.748 3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.956 -0.263 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.988 -0.768 0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.557 0.886 1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.970 -0.192 2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.702 0.410 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.712 -2.077 2.725 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.413 -2.375 3.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.254 -2.734 5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.104 -1.275 5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.432 -1.252 4.941 1.00 0.00 H new ATOM 256 N LEU A 21 3.847 1.679 1.281 1.00 0.00 N ATOM 257 CA LEU A 21 2.463 2.064 1.689 1.00 0.00 C ATOM 258 C LEU A 21 2.424 2.470 3.160 1.00 0.00 C ATOM 259 O LEU A 21 2.864 1.748 4.032 1.00 0.00 O ATOM 260 CB LEU A 21 1.525 0.880 1.468 1.00 0.00 C ATOM 261 CG LEU A 21 1.099 0.839 0.000 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.623 -0.567 -0.350 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.043 1.829 -0.231 1.00 0.00 C ATOM 0 H LEU A 21 3.891 0.935 0.585 1.00 0.00 H new ATOM 0 HA LEU A 21 2.145 2.914 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.025 -0.050 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.649 0.971 2.110 1.00 0.00 H new ATOM 0 HG LEU A 21 1.947 1.108 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.319 -0.598 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.434 -1.277 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.224 -0.832 0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.345 1.798 -1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.891 1.560 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.291 2.835 0.021 1.00 0.00 H new ATOM 275 N ARG A 22 1.895 3.628 3.437 1.00 0.00 N ATOM 276 CA ARG A 22 1.818 4.096 4.848 1.00 0.00 C ATOM 277 C ARG A 22 0.517 3.595 5.500 1.00 0.00 C ATOM 278 O ARG A 22 0.549 3.075 6.598 1.00 0.00 O ATOM 279 CB ARG A 22 1.889 5.636 4.881 1.00 0.00 C ATOM 280 CG ARG A 22 1.175 6.181 6.126 1.00 0.00 C ATOM 281 CD ARG A 22 1.162 7.709 6.081 1.00 0.00 C ATOM 282 NE ARG A 22 0.804 8.244 7.425 1.00 0.00 N ATOM 283 CZ ARG A 22 1.677 8.210 8.394 1.00 0.00 C ATOM 284 NH1 ARG A 22 2.811 8.845 8.272 1.00 0.00 N ATOM 285 NH2 ARG A 22 1.416 7.544 9.485 1.00 0.00 N ATOM 0 H ARG A 22 1.512 4.272 2.745 1.00 0.00 H new ATOM 0 HA ARG A 22 2.658 3.693 5.413 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.930 5.958 4.882 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.429 6.046 3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.155 5.800 6.169 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.682 5.838 7.028 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.140 8.083 5.778 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.444 8.055 5.337 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.123 8.637 7.587 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.014 9.367 7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.494 8.819 9.029 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.529 7.049 9.581 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.099 7.518 10.242 1.00 0.00 H new ATOM 299 N PRO A 23 -0.591 3.769 4.818 1.00 0.00 N ATOM 300 CA PRO A 23 -1.904 3.343 5.331 1.00 0.00 C ATOM 301 C PRO A 23 -2.108 1.844 5.107 1.00 0.00 C ATOM 302 O PRO A 23 -1.216 1.143 4.668 1.00 0.00 O ATOM 303 CB PRO A 23 -2.896 4.154 4.495 1.00 0.00 C ATOM 304 CG PRO A 23 -2.154 4.545 3.196 1.00 0.00 C ATOM 305 CD PRO A 23 -0.647 4.399 3.483 1.00 0.00 C ATOM 0 HA PRO A 23 -2.017 3.508 6.402 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.787 3.567 4.272 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.226 5.041 5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.454 3.900 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.395 5.568 2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.156 3.782 2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.145 5.367 3.478 1.00 0.00 H new ATOM 313 N GLY A 24 -3.280 1.349 5.394 1.00 0.00 N ATOM 314 CA GLY A 24 -3.549 -0.100 5.189 1.00 0.00 C ATOM 315 C GLY A 24 -4.048 -0.316 3.759 1.00 0.00 C ATOM 316 O GLY A 24 -4.608 -1.343 3.432 1.00 0.00 O ATOM 0 H GLY A 24 -4.064 1.887 5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.642 -0.680 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.293 -0.450 5.904 1.00 0.00 H new ATOM 320 N ALA A 25 -3.846 0.650 2.905 1.00 0.00 N ATOM 321 CA ALA A 25 -4.307 0.509 1.498 1.00 0.00 C ATOM 322 C ALA A 25 -3.629 -0.707 0.862 1.00 0.00 C ATOM 323 O ALA A 25 -2.875 -1.413 1.502 1.00 0.00 O ATOM 324 CB ALA A 25 -3.941 1.772 0.714 1.00 0.00 C ATOM 0 H ALA A 25 -3.381 1.531 3.123 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.388 0.372 1.478 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.278 1.670 -0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.424 2.636 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.860 1.910 0.730 1.00 0.00 H new ATOM 330 N GLN A 26 -3.897 -0.963 -0.389 1.00 0.00 N ATOM 331 CA GLN A 26 -3.272 -2.142 -1.055 1.00 0.00 C ATOM 332 C GLN A 26 -2.353 -1.681 -2.188 1.00 0.00 C ATOM 333 O GLN A 26 -1.859 -2.481 -2.957 1.00 0.00 O ATOM 334 CB GLN A 26 -4.365 -3.037 -1.621 1.00 0.00 C ATOM 335 CG GLN A 26 -5.399 -3.338 -0.534 1.00 0.00 C ATOM 336 CD GLN A 26 -5.756 -4.825 -0.567 1.00 0.00 C ATOM 337 OE1 GLN A 26 -4.902 -5.671 -0.393 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.992 -5.181 -0.786 1.00 0.00 N ATOM 0 H GLN A 26 -4.519 -0.409 -0.978 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.683 -2.695 -0.324 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.846 -2.549 -2.469 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.932 -3.966 -1.992 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.002 -3.070 0.445 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.293 -2.735 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.709 -4.471 -0.932 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.241 -6.170 -0.811 1.00 0.00 H new ATOM 347 N CYS A 27 -2.117 -0.403 -2.302 1.00 0.00 N ATOM 348 CA CYS A 27 -1.229 0.088 -3.392 1.00 0.00 C ATOM 349 C CYS A 27 -1.110 1.610 -3.317 1.00 0.00 C ATOM 350 O CYS A 27 -1.960 2.284 -2.767 1.00 0.00 O ATOM 351 CB CYS A 27 -1.817 -0.315 -4.743 1.00 0.00 C ATOM 352 SG CYS A 27 -3.327 0.632 -5.043 1.00 0.00 S ATOM 0 H CYS A 27 -2.499 0.319 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.239 -0.353 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.094 -0.130 -5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.035 -1.383 -4.754 1.00 0.00 H new ATOM 357 N GLY A 28 -0.061 2.156 -3.864 1.00 0.00 N ATOM 358 CA GLY A 28 0.116 3.633 -3.824 1.00 0.00 C ATOM 359 C GLY A 28 0.217 4.176 -5.248 1.00 0.00 C ATOM 360 O GLY A 28 -0.034 5.339 -5.496 1.00 0.00 O ATOM 0 H GLY A 28 0.682 1.642 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.724 4.096 -3.306 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.015 3.887 -3.263 1.00 0.00 H new ATOM 364 N GLU A 29 0.583 3.349 -6.187 1.00 0.00 N ATOM 365 CA GLU A 29 0.700 3.827 -7.591 1.00 0.00 C ATOM 366 C GLU A 29 1.151 2.674 -8.492 1.00 0.00 C ATOM 367 O GLU A 29 2.177 2.062 -8.269 1.00 0.00 O ATOM 368 CB GLU A 29 1.726 4.961 -7.648 1.00 0.00 C ATOM 369 CG GLU A 29 3.124 4.395 -7.401 1.00 0.00 C ATOM 370 CD GLU A 29 3.859 4.251 -8.735 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.978 5.246 -9.432 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.288 3.151 -9.038 1.00 0.00 O ATOM 0 H GLU A 29 0.806 2.364 -6.042 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.267 4.191 -7.938 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.687 5.452 -8.620 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.490 5.717 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.682 5.053 -6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.054 3.426 -6.906 1.00 0.00 H new ATOM 379 N GLY A 30 0.392 2.373 -9.510 1.00 0.00 N ATOM 380 CA GLY A 30 0.774 1.263 -10.424 1.00 0.00 C ATOM 381 C GLY A 30 -0.153 1.265 -11.642 1.00 0.00 C ATOM 382 O GLY A 30 -1.111 2.010 -11.702 1.00 0.00 O ATOM 0 H GLY A 30 -0.478 2.850 -9.747 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.810 1.379 -10.742 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.706 0.308 -9.903 1.00 0.00 H new ATOM 386 N LEU A 31 0.122 0.437 -12.615 1.00 0.00 N ATOM 387 CA LEU A 31 -0.748 0.397 -13.825 1.00 0.00 C ATOM 388 C LEU A 31 -2.170 0.011 -13.419 1.00 0.00 C ATOM 389 O LEU A 31 -3.106 0.150 -14.183 1.00 0.00 O ATOM 390 CB LEU A 31 -0.207 -0.635 -14.808 1.00 0.00 C ATOM 391 CG LEU A 31 0.489 0.075 -15.971 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.558 0.733 -16.871 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.435 1.146 -15.421 1.00 0.00 C ATOM 0 H LEU A 31 0.909 -0.211 -12.624 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.757 1.380 -14.296 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.494 -1.300 -14.303 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.021 -1.256 -15.183 1.00 0.00 H new ATOM 0 HG LEU A 31 1.058 -0.652 -16.551 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.060 1.238 -17.699 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.231 -0.029 -17.263 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.129 1.460 -16.293 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.932 1.653 -16.249 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.865 1.872 -14.841 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.183 0.677 -14.781 1.00 0.00 H new ATOM 405 N CYS A 32 -2.339 -0.479 -12.222 1.00 0.00 N ATOM 406 CA CYS A 32 -3.698 -0.881 -11.764 1.00 0.00 C ATOM 407 C CYS A 32 -3.809 -0.663 -10.252 1.00 0.00 C ATOM 408 O CYS A 32 -3.993 -1.594 -9.494 1.00 0.00 O ATOM 409 CB CYS A 32 -3.936 -2.366 -12.083 1.00 0.00 C ATOM 410 SG CYS A 32 -3.044 -2.826 -13.592 1.00 0.00 S ATOM 0 H CYS A 32 -1.593 -0.618 -11.540 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.445 -0.277 -12.279 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.601 -2.984 -11.250 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.002 -2.553 -12.210 1.00 0.00 H new ATOM 415 N CYS A 33 -3.699 0.559 -9.805 1.00 0.00 N ATOM 416 CA CYS A 33 -3.801 0.828 -8.341 1.00 0.00 C ATOM 417 C CYS A 33 -4.934 1.827 -8.081 1.00 0.00 C ATOM 418 O CYS A 33 -4.851 2.985 -8.442 1.00 0.00 O ATOM 419 CB CYS A 33 -2.469 1.399 -7.829 1.00 0.00 C ATOM 420 SG CYS A 33 -2.706 2.160 -6.202 1.00 0.00 S ATOM 0 H CYS A 33 -3.543 1.381 -10.388 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.017 -0.101 -7.814 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.725 0.605 -7.763 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.086 2.138 -8.533 1.00 0.00 H new ATOM 425 N GLU A 34 -5.986 1.389 -7.446 1.00 0.00 N ATOM 426 CA GLU A 34 -7.117 2.312 -7.150 1.00 0.00 C ATOM 427 C GLU A 34 -6.696 3.273 -6.037 1.00 0.00 C ATOM 428 O GLU A 34 -5.570 3.249 -5.585 1.00 0.00 O ATOM 429 CB GLU A 34 -8.328 1.501 -6.694 1.00 0.00 C ATOM 430 CG GLU A 34 -9.568 1.947 -7.471 1.00 0.00 C ATOM 431 CD GLU A 34 -10.762 1.079 -7.068 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.548 0.094 -6.381 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.869 1.414 -7.453 1.00 0.00 O ATOM 0 H GLU A 34 -6.111 0.431 -7.119 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.378 2.877 -8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.148 0.438 -6.856 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.488 1.638 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.781 2.996 -7.265 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.389 1.862 -8.543 1.00 0.00 H new ATOM 440 N GLN A 35 -7.586 4.117 -5.592 1.00 0.00 N ATOM 441 CA GLN A 35 -7.228 5.073 -4.509 1.00 0.00 C ATOM 442 C GLN A 35 -6.848 4.292 -3.249 1.00 0.00 C ATOM 443 O GLN A 35 -7.676 4.030 -2.399 1.00 0.00 O ATOM 444 CB GLN A 35 -8.425 5.977 -4.203 1.00 0.00 C ATOM 445 CG GLN A 35 -9.095 6.405 -5.511 1.00 0.00 C ATOM 446 CD GLN A 35 -10.557 5.956 -5.505 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.866 4.843 -5.880 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.479 6.782 -5.090 1.00 0.00 N ATOM 0 H GLN A 35 -8.545 4.185 -5.932 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.385 5.685 -4.831 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.140 5.449 -3.572 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.097 6.855 -3.647 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.036 7.487 -5.625 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.572 5.966 -6.361 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.221 7.717 -4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.457 6.492 -5.081 1.00 0.00 H new ATOM 457 N CYS A 36 -5.605 3.916 -3.119 1.00 0.00 N ATOM 458 CA CYS A 36 -5.182 3.153 -1.911 1.00 0.00 C ATOM 459 C CYS A 36 -5.898 1.799 -1.883 1.00 0.00 C ATOM 460 O CYS A 36 -6.358 1.357 -0.850 1.00 0.00 O ATOM 461 CB CYS A 36 -5.561 3.939 -0.656 1.00 0.00 C ATOM 462 SG CYS A 36 -4.121 4.821 -0.015 1.00 0.00 S ATOM 0 H CYS A 36 -4.865 4.104 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.103 2.999 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.357 4.647 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.949 3.261 0.104 1.00 0.00 H new ATOM 467 N LYS A 37 -6.003 1.137 -3.004 1.00 0.00 N ATOM 468 CA LYS A 37 -6.699 -0.182 -3.016 1.00 0.00 C ATOM 469 C LYS A 37 -6.280 -0.984 -4.250 1.00 0.00 C ATOM 470 O LYS A 37 -5.844 -0.435 -5.244 1.00 0.00 O ATOM 471 CB LYS A 37 -8.212 0.044 -3.051 1.00 0.00 C ATOM 472 CG LYS A 37 -8.788 -0.117 -1.643 1.00 0.00 C ATOM 473 CD LYS A 37 -9.971 -1.085 -1.681 1.00 0.00 C ATOM 474 CE LYS A 37 -10.263 -1.589 -0.267 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.599 -2.908 -0.064 1.00 0.00 N ATOM 0 H LYS A 37 -5.640 1.449 -3.905 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.428 -0.737 -2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.432 1.041 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.681 -0.668 -3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.020 -0.491 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.109 0.851 -1.258 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.850 -0.586 -2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.747 -1.925 -2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.902 -0.871 0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.339 -1.684 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.797 -3.252 0.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.964 -3.591 -0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.572 -2.803 -0.189 1.00 0.00 H new ATOM 489 N PHE A 38 -6.415 -2.281 -4.194 1.00 0.00 N ATOM 490 CA PHE A 38 -6.033 -3.126 -5.362 1.00 0.00 C ATOM 491 C PHE A 38 -7.014 -2.873 -6.507 1.00 0.00 C ATOM 492 O PHE A 38 -8.207 -3.055 -6.363 1.00 0.00 O ATOM 493 CB PHE A 38 -6.093 -4.602 -4.965 1.00 0.00 C ATOM 494 CG PHE A 38 -4.774 -5.022 -4.362 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.571 -4.650 -4.975 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.754 -5.789 -3.190 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.349 -5.044 -4.416 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.532 -6.181 -2.630 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.329 -5.810 -3.243 1.00 0.00 C ATOM 0 H PHE A 38 -6.774 -2.793 -3.388 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.021 -2.875 -5.679 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.899 -4.763 -4.249 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.316 -5.215 -5.839 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.586 -4.059 -5.879 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.681 -6.078 -2.718 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.422 -4.757 -4.889 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.517 -6.770 -1.725 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.387 -6.114 -2.812 1.00 0.00 H new ATOM 509 N SER A 39 -6.527 -2.461 -7.644 1.00 0.00 N ATOM 510 CA SER A 39 -7.443 -2.205 -8.790 1.00 0.00 C ATOM 511 C SER A 39 -8.309 -3.443 -9.027 1.00 0.00 C ATOM 512 O SER A 39 -7.969 -4.535 -8.618 1.00 0.00 O ATOM 513 CB SER A 39 -6.626 -1.906 -10.045 1.00 0.00 C ATOM 514 OG SER A 39 -5.703 -2.966 -10.267 1.00 0.00 O ATOM 0 H SER A 39 -5.538 -2.291 -7.829 1.00 0.00 H new ATOM 0 HA SER A 39 -8.079 -1.349 -8.564 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.286 -1.797 -10.905 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.093 -0.962 -9.930 1.00 0.00 H new ATOM 0 HG SER A 39 -4.913 -2.836 -9.702 1.00 0.00 H new ATOM 520 N ARG A 40 -9.423 -3.284 -9.684 1.00 0.00 N ATOM 521 CA ARG A 40 -10.303 -4.450 -9.947 1.00 0.00 C ATOM 522 C ARG A 40 -9.720 -5.274 -11.094 1.00 0.00 C ATOM 523 O ARG A 40 -9.210 -4.738 -12.056 1.00 0.00 O ATOM 524 CB ARG A 40 -11.698 -3.966 -10.322 1.00 0.00 C ATOM 525 CG ARG A 40 -12.165 -2.909 -9.319 1.00 0.00 C ATOM 526 CD ARG A 40 -12.881 -3.592 -8.152 1.00 0.00 C ATOM 527 NE ARG A 40 -14.141 -2.859 -7.844 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.158 -1.954 -6.904 1.00 0.00 C ATOM 529 NH1 ARG A 40 -13.955 -2.299 -5.662 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.379 -0.703 -7.205 1.00 0.00 N ATOM 0 H ARG A 40 -9.761 -2.394 -10.050 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.367 -5.067 -9.051 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.690 -3.547 -11.328 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.394 -4.805 -10.331 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -11.312 -2.339 -8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.835 -2.201 -9.806 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.103 -4.629 -8.405 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.234 -3.609 -7.275 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.991 -3.065 -8.368 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -13.783 -3.276 -5.426 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.968 -1.591 -4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.539 -0.432 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -14.392 0.004 -6.470 1.00 0.00 H new ATOM 544 N ALA A 41 -9.789 -6.573 -11.002 1.00 0.00 N ATOM 545 CA ALA A 41 -9.236 -7.420 -12.095 1.00 0.00 C ATOM 546 C ALA A 41 -9.813 -6.957 -13.429 1.00 0.00 C ATOM 547 O ALA A 41 -10.549 -5.993 -13.495 1.00 0.00 O ATOM 548 CB ALA A 41 -9.603 -8.884 -11.849 1.00 0.00 C ATOM 0 H ALA A 41 -10.202 -7.083 -10.221 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.150 -7.327 -12.117 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.197 -9.501 -12.651 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.187 -9.208 -10.895 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.688 -8.988 -11.825 1.00 0.00 H new ATOM 554 N GLY A 42 -9.477 -7.625 -14.496 1.00 0.00 N ATOM 555 CA GLY A 42 -10.001 -7.195 -15.817 1.00 0.00 C ATOM 556 C GLY A 42 -9.622 -5.729 -16.026 1.00 0.00 C ATOM 557 O GLY A 42 -10.234 -5.022 -16.801 1.00 0.00 O ATOM 0 H GLY A 42 -8.868 -8.443 -14.510 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.583 -7.813 -16.612 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.083 -7.317 -15.855 1.00 0.00 H new ATOM 561 N LYS A 43 -8.616 -5.266 -15.328 1.00 0.00 N ATOM 562 CA LYS A 43 -8.201 -3.843 -15.477 1.00 0.00 C ATOM 563 C LYS A 43 -7.308 -3.704 -16.707 1.00 0.00 C ATOM 564 O LYS A 43 -6.321 -4.388 -16.844 1.00 0.00 O ATOM 565 CB LYS A 43 -7.432 -3.400 -14.227 1.00 0.00 C ATOM 566 CG LYS A 43 -6.682 -2.088 -14.504 1.00 0.00 C ATOM 567 CD LYS A 43 -7.660 -0.914 -14.432 1.00 0.00 C ATOM 568 CE LYS A 43 -6.943 0.372 -14.851 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.578 1.537 -14.174 1.00 0.00 N ATOM 0 H LYS A 43 -8.067 -5.812 -14.664 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.084 -3.215 -15.597 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.123 -3.264 -13.395 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.726 -4.176 -13.931 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.882 -1.954 -13.776 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.214 -2.125 -15.488 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.513 -1.097 -15.085 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.050 -0.813 -13.419 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.887 0.315 -14.587 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.995 0.494 -15.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.091 2.411 -14.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.580 1.594 -14.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -7.507 1.421 -13.143 1.00 0.00 H new ATOM 583 N ILE A 44 -7.624 -2.820 -17.602 1.00 0.00 N ATOM 584 CA ILE A 44 -6.759 -2.679 -18.798 1.00 0.00 C ATOM 585 C ILE A 44 -5.507 -1.882 -18.427 1.00 0.00 C ATOM 586 O ILE A 44 -5.554 -0.688 -18.203 1.00 0.00 O ATOM 587 CB ILE A 44 -7.543 -1.994 -19.922 1.00 0.00 C ATOM 588 CG1 ILE A 44 -8.118 -3.070 -20.839 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.630 -1.080 -20.744 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.972 -3.925 -21.377 1.00 0.00 C ATOM 0 H ILE A 44 -8.431 -2.197 -17.561 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.448 -3.661 -19.153 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.338 -1.391 -19.483 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.828 -3.691 -20.293 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.665 -2.611 -21.663 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.209 -0.605 -21.536 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.204 -0.314 -20.096 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.827 -1.670 -21.186 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.372 -4.698 -22.034 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.280 -3.296 -21.936 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.445 -4.393 -20.545 1.00 0.00 H new ATOM 602 N CYS A 45 -4.388 -2.548 -18.364 1.00 0.00 N ATOM 603 CA CYS A 45 -3.120 -1.858 -18.013 1.00 0.00 C ATOM 604 C CYS A 45 -2.303 -1.634 -19.284 1.00 0.00 C ATOM 605 O CYS A 45 -1.365 -0.862 -19.305 1.00 0.00 O ATOM 606 CB CYS A 45 -2.325 -2.727 -17.040 1.00 0.00 C ATOM 607 SG CYS A 45 -2.197 -4.404 -17.702 1.00 0.00 S ATOM 0 H CYS A 45 -4.299 -3.548 -18.542 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.339 -0.898 -17.546 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.331 -2.307 -16.889 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.815 -2.745 -16.067 1.00 0.00 H new ATOM 612 N ARG A 46 -2.656 -2.304 -20.348 1.00 0.00 N ATOM 613 CA ARG A 46 -1.900 -2.128 -21.619 1.00 0.00 C ATOM 614 C ARG A 46 -2.681 -2.757 -22.770 1.00 0.00 C ATOM 615 O ARG A 46 -3.879 -2.946 -22.693 1.00 0.00 O ATOM 616 CB ARG A 46 -0.531 -2.802 -21.497 1.00 0.00 C ATOM 617 CG ARG A 46 0.570 -1.761 -21.716 1.00 0.00 C ATOM 618 CD ARG A 46 1.916 -2.346 -21.285 1.00 0.00 C ATOM 619 NE ARG A 46 2.554 -1.440 -20.290 1.00 0.00 N ATOM 620 CZ ARG A 46 3.477 -0.599 -20.670 1.00 0.00 C ATOM 621 NH1 ARG A 46 4.730 -0.960 -20.663 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.145 0.602 -21.057 1.00 0.00 N ATOM 0 H ARG A 46 -3.433 -2.963 -20.391 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.763 -1.065 -21.815 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.425 -3.258 -20.513 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.441 -3.603 -22.231 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.607 -1.470 -22.766 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.353 -0.860 -21.143 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.773 -3.336 -20.852 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.566 -2.468 -22.151 1.00 0.00 H new ATOM 0 HE ARG A 46 2.270 -1.477 -19.311 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.988 -1.899 -20.361 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.452 -0.303 -20.960 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.165 0.883 -21.062 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.866 1.260 -21.354 1.00 0.00 H new ATOM 636 N ILE A 47 -2.013 -3.074 -23.843 1.00 0.00 N ATOM 637 CA ILE A 47 -2.716 -3.682 -25.004 1.00 0.00 C ATOM 638 C ILE A 47 -1.799 -4.702 -25.679 1.00 0.00 C ATOM 639 O ILE A 47 -0.612 -4.485 -25.822 1.00 0.00 O ATOM 640 CB ILE A 47 -3.078 -2.581 -25.999 1.00 0.00 C ATOM 641 CG1 ILE A 47 -3.688 -3.205 -27.254 1.00 0.00 C ATOM 642 CG2 ILE A 47 -1.818 -1.802 -26.380 1.00 0.00 C ATOM 643 CD1 ILE A 47 -4.356 -2.109 -28.084 1.00 0.00 C ATOM 0 H ILE A 47 -1.010 -2.938 -23.966 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.622 -4.184 -24.665 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.800 -1.905 -25.542 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.915 -3.702 -27.840 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.418 -3.966 -26.979 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.077 -1.016 -27.090 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.383 -1.355 -25.486 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.095 -2.479 -26.835 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.793 -2.547 -28.981 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.139 -1.632 -27.494 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.613 -1.365 -28.369 1.00 0.00 H new ATOM 655 N ALA A 48 -2.340 -5.812 -26.096 1.00 0.00 N ATOM 656 CA ALA A 48 -1.500 -6.844 -26.762 1.00 0.00 C ATOM 657 C ALA A 48 -0.586 -6.173 -27.789 1.00 0.00 C ATOM 658 O ALA A 48 -0.847 -5.076 -28.241 1.00 0.00 O ATOM 659 CB ALA A 48 -2.407 -7.856 -27.470 1.00 0.00 C ATOM 0 H ALA A 48 -3.328 -6.049 -26.004 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.892 -7.357 -26.016 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.795 -8.614 -27.959 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.060 -8.333 -26.739 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.013 -7.342 -28.216 1.00 0.00 H new ATOM 665 N LYS A 49 0.474 -6.829 -28.170 1.00 0.00 N ATOM 666 CA LYS A 49 1.393 -6.236 -29.177 1.00 0.00 C ATOM 667 C LYS A 49 0.887 -6.591 -30.574 1.00 0.00 C ATOM 668 O LYS A 49 1.469 -6.220 -31.572 1.00 0.00 O ATOM 669 CB LYS A 49 2.796 -6.796 -28.982 1.00 0.00 C ATOM 670 CG LYS A 49 3.211 -6.650 -27.517 1.00 0.00 C ATOM 671 CD LYS A 49 4.224 -5.511 -27.386 1.00 0.00 C ATOM 672 CE LYS A 49 3.563 -4.190 -27.782 1.00 0.00 C ATOM 673 NZ LYS A 49 4.440 -3.055 -27.379 1.00 0.00 N ATOM 0 H LYS A 49 0.743 -7.751 -27.826 1.00 0.00 H new ATOM 0 HA LYS A 49 1.424 -5.153 -29.059 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.823 -7.846 -29.275 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.501 -6.268 -29.624 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.337 -6.447 -26.899 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.647 -7.582 -27.156 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.591 -5.453 -26.361 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.087 -5.703 -28.023 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.390 -4.166 -28.858 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.589 -4.100 -27.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.991 -2.157 -27.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.583 -3.076 -26.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.359 -3.140 -27.858 1.00 0.00 H new ATOM 687 N GLY A 50 -0.202 -7.308 -30.646 1.00 0.00 N ATOM 688 CA GLY A 50 -0.761 -7.690 -31.964 1.00 0.00 C ATOM 689 C GLY A 50 -2.240 -8.039 -31.795 1.00 0.00 C ATOM 690 O GLY A 50 -3.110 -7.368 -32.313 1.00 0.00 O ATOM 0 H GLY A 50 -0.728 -7.645 -29.840 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.646 -6.871 -32.673 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.217 -8.542 -32.371 1.00 0.00 H new ATOM 694 N ASP A 51 -2.534 -9.082 -31.066 1.00 0.00 N ATOM 695 CA ASP A 51 -3.955 -9.470 -30.857 1.00 0.00 C ATOM 696 C ASP A 51 -4.016 -10.828 -30.159 1.00 0.00 C ATOM 697 O ASP A 51 -3.773 -11.856 -30.758 1.00 0.00 O ATOM 698 CB ASP A 51 -4.664 -9.563 -32.202 1.00 0.00 C ATOM 699 CG ASP A 51 -5.782 -8.521 -32.269 1.00 0.00 C ATOM 700 OD1 ASP A 51 -6.602 -8.502 -31.366 1.00 0.00 O ATOM 701 OD2 ASP A 51 -5.797 -7.758 -33.221 1.00 0.00 O ATOM 0 H ASP A 51 -1.849 -9.682 -30.606 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.446 -8.718 -30.239 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.952 -9.399 -33.011 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.077 -10.563 -32.338 1.00 0.00 H new ATOM 706 N TRP A 52 -4.340 -10.842 -28.896 1.00 0.00 N ATOM 707 CA TRP A 52 -4.418 -12.137 -28.161 1.00 0.00 C ATOM 708 C TRP A 52 -4.729 -11.867 -26.688 1.00 0.00 C ATOM 709 O TRP A 52 -3.945 -12.170 -25.811 1.00 0.00 O ATOM 710 CB TRP A 52 -3.087 -12.895 -28.276 1.00 0.00 C ATOM 711 CG TRP A 52 -1.973 -11.948 -28.599 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.767 -10.758 -27.996 1.00 0.00 C ATOM 713 CD2 TRP A 52 -0.915 -12.092 -29.591 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.644 -10.164 -28.546 1.00 0.00 N ATOM 715 CE2 TRP A 52 -0.085 -10.947 -29.535 1.00 0.00 C ATOM 716 CE3 TRP A 52 -0.598 -13.095 -30.519 1.00 0.00 C ATOM 717 CZ2 TRP A 52 1.019 -10.804 -30.375 1.00 0.00 C ATOM 718 CZ3 TRP A 52 0.513 -12.956 -31.367 1.00 0.00 C ATOM 719 CH2 TRP A 52 1.321 -11.812 -31.294 1.00 0.00 C ATOM 0 H TRP A 52 -4.554 -10.014 -28.341 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.209 -12.747 -28.598 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.874 -13.412 -27.340 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.161 -13.657 -29.052 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.379 -10.338 -27.212 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.275 -9.258 -28.256 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.213 -13.981 -30.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 1.636 -9.920 -30.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 0.746 -13.734 -32.079 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.175 -11.710 -31.947 1.00 0.00 H new ATOM 730 N ASN A 53 -5.874 -11.303 -26.412 1.00 0.00 N ATOM 731 CA ASN A 53 -6.248 -11.015 -24.997 1.00 0.00 C ATOM 732 C ASN A 53 -5.464 -9.803 -24.488 1.00 0.00 C ATOM 733 O ASN A 53 -4.262 -9.854 -24.319 1.00 0.00 O ATOM 734 CB ASN A 53 -5.927 -12.233 -24.127 1.00 0.00 C ATOM 735 CG ASN A 53 -7.203 -12.713 -23.431 1.00 0.00 C ATOM 736 OD1 ASN A 53 -8.227 -12.877 -24.062 1.00 0.00 O ATOM 737 ND2 ASN A 53 -7.182 -12.947 -22.147 1.00 0.00 N ATOM 0 H ASN A 53 -6.568 -11.029 -27.107 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.315 -10.799 -24.945 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.512 -13.032 -24.741 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.171 -11.975 -23.386 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.026 -13.268 -21.673 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.321 -12.809 -21.617 1.00 0.00 H new ATOM 744 N ASP A 54 -6.138 -8.713 -24.232 1.00 0.00 N ATOM 745 CA ASP A 54 -5.435 -7.501 -23.723 1.00 0.00 C ATOM 746 C ASP A 54 -4.810 -7.818 -22.365 1.00 0.00 C ATOM 747 O ASP A 54 -5.113 -8.821 -21.752 1.00 0.00 O ATOM 748 CB ASP A 54 -6.436 -6.358 -23.570 1.00 0.00 C ATOM 749 CG ASP A 54 -6.074 -5.228 -24.536 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.502 -5.521 -25.572 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.375 -4.087 -24.224 1.00 0.00 O ATOM 0 H ASP A 54 -7.146 -8.610 -24.354 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.656 -7.206 -24.426 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.445 -6.715 -23.774 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.429 -5.990 -22.544 1.00 0.00 H new ATOM 756 N ASP A 55 -3.938 -6.975 -21.891 1.00 0.00 N ATOM 757 CA ASP A 55 -3.296 -7.236 -20.574 1.00 0.00 C ATOM 758 C ASP A 55 -4.193 -6.711 -19.451 1.00 0.00 C ATOM 759 O ASP A 55 -4.218 -5.532 -19.162 1.00 0.00 O ATOM 760 CB ASP A 55 -1.941 -6.533 -20.518 1.00 0.00 C ATOM 761 CG ASP A 55 -0.870 -7.526 -20.063 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.787 -7.772 -18.870 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.149 -8.021 -20.912 1.00 0.00 O ATOM 0 H ASP A 55 -3.642 -6.118 -22.358 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.153 -8.309 -20.449 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.687 -6.132 -21.499 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.985 -5.689 -19.830 1.00 0.00 H new ATOM 768 N ARG A 56 -4.928 -7.583 -18.816 1.00 0.00 N ATOM 769 CA ARG A 56 -5.818 -7.146 -17.708 1.00 0.00 C ATOM 770 C ARG A 56 -5.099 -7.352 -16.377 1.00 0.00 C ATOM 771 O ARG A 56 -4.273 -8.231 -16.239 1.00 0.00 O ATOM 772 CB ARG A 56 -7.096 -7.973 -17.727 1.00 0.00 C ATOM 773 CG ARG A 56 -7.628 -8.071 -19.159 1.00 0.00 C ATOM 774 CD ARG A 56 -8.844 -7.157 -19.316 1.00 0.00 C ATOM 775 NE ARG A 56 -9.113 -6.933 -20.764 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.151 -6.236 -21.134 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.240 -6.255 -20.414 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.103 -5.520 -22.224 1.00 0.00 N ATOM 0 H ARG A 56 -4.949 -8.582 -19.019 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.067 -6.092 -17.832 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.901 -8.970 -17.333 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.846 -7.516 -17.081 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.851 -7.784 -19.867 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.902 -9.101 -19.386 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.715 -7.607 -18.839 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.664 -6.205 -18.817 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.485 -7.325 -21.466 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -11.279 -6.815 -19.562 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -12.052 -5.710 -20.703 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -9.253 -5.505 -22.787 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.916 -4.975 -22.512 1.00 0.00 H new ATOM 792 N CYS A 57 -5.411 -6.559 -15.392 1.00 0.00 N ATOM 793 CA CYS A 57 -4.752 -6.727 -14.074 1.00 0.00 C ATOM 794 C CYS A 57 -5.602 -7.672 -13.241 1.00 0.00 C ATOM 795 O CYS A 57 -6.780 -7.837 -13.501 1.00 0.00 O ATOM 796 CB CYS A 57 -4.651 -5.379 -13.360 1.00 0.00 C ATOM 797 SG CYS A 57 -4.301 -4.075 -14.565 1.00 0.00 S ATOM 0 H CYS A 57 -6.094 -5.803 -15.445 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.747 -7.127 -14.210 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.582 -5.163 -12.837 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.863 -5.413 -12.608 1.00 0.00 H new ATOM 802 N THR A 58 -5.023 -8.290 -12.249 1.00 0.00 N ATOM 803 CA THR A 58 -5.802 -9.227 -11.395 1.00 0.00 C ATOM 804 C THR A 58 -6.540 -8.433 -10.318 1.00 0.00 C ATOM 805 O THR A 58 -6.447 -7.224 -10.251 1.00 0.00 O ATOM 806 CB THR A 58 -4.848 -10.224 -10.732 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.156 -9.580 -9.671 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.842 -10.734 -11.765 1.00 0.00 C ATOM 0 H THR A 58 -4.041 -8.185 -11.993 1.00 0.00 H new ATOM 0 HA THR A 58 -6.523 -9.768 -12.008 1.00 0.00 H new ATOM 0 HB THR A 58 -5.417 -11.065 -10.337 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.546 -10.217 -9.244 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.163 -11.444 -11.292 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.374 -11.227 -12.578 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.271 -9.895 -12.162 1.00 0.00 H new ATOM 816 N GLY A 59 -7.272 -9.104 -9.472 1.00 0.00 N ATOM 817 CA GLY A 59 -8.012 -8.387 -8.399 1.00 0.00 C ATOM 818 C GLY A 59 -7.080 -8.153 -7.208 1.00 0.00 C ATOM 819 O GLY A 59 -7.510 -7.781 -6.135 1.00 0.00 O ATOM 0 H GLY A 59 -7.389 -10.117 -9.478 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.387 -7.435 -8.774 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.879 -8.970 -8.088 1.00 0.00 H new ATOM 823 N GLN A 60 -5.804 -8.370 -7.389 1.00 0.00 N ATOM 824 CA GLN A 60 -4.848 -8.165 -6.266 1.00 0.00 C ATOM 825 C GLN A 60 -3.492 -7.720 -6.818 1.00 0.00 C ATOM 826 O GLN A 60 -2.464 -7.926 -6.204 1.00 0.00 O ATOM 827 CB GLN A 60 -4.679 -9.477 -5.499 1.00 0.00 C ATOM 828 CG GLN A 60 -5.829 -9.637 -4.504 1.00 0.00 C ATOM 829 CD GLN A 60 -5.273 -10.068 -3.146 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.253 -9.572 -2.709 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.904 -10.978 -2.455 1.00 0.00 N ATOM 0 H GLN A 60 -5.385 -8.680 -8.266 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.235 -7.396 -5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.665 -10.317 -6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.725 -9.483 -4.972 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.372 -8.697 -4.405 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.540 -10.378 -4.870 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.760 -11.394 -2.822 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.541 -11.273 -1.548 1.00 0.00 H new ATOM 840 N SER A 61 -3.476 -7.114 -7.976 1.00 0.00 N ATOM 841 CA SER A 61 -2.180 -6.665 -8.559 1.00 0.00 C ATOM 842 C SER A 61 -2.204 -5.149 -8.773 1.00 0.00 C ATOM 843 O SER A 61 -3.192 -4.588 -9.205 1.00 0.00 O ATOM 844 CB SER A 61 -1.956 -7.362 -9.901 1.00 0.00 C ATOM 845 OG SER A 61 -1.268 -6.480 -10.779 1.00 0.00 O ATOM 0 H SER A 61 -4.301 -6.912 -8.540 1.00 0.00 H new ATOM 0 HA SER A 61 -1.372 -6.920 -7.874 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.378 -8.275 -9.758 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.912 -7.655 -10.336 1.00 0.00 H new ATOM 0 HG SER A 61 -1.121 -6.924 -11.640 1.00 0.00 H new ATOM 851 N ALA A 62 -1.118 -4.483 -8.480 1.00 0.00 N ATOM 852 CA ALA A 62 -1.070 -3.005 -8.672 1.00 0.00 C ATOM 853 C ALA A 62 -0.225 -2.687 -9.906 1.00 0.00 C ATOM 854 O ALA A 62 -0.220 -1.578 -10.399 1.00 0.00 O ATOM 855 CB ALA A 62 -0.443 -2.342 -7.446 1.00 0.00 C ATOM 0 H ALA A 62 -0.261 -4.900 -8.116 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.083 -2.625 -8.807 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.411 -1.262 -7.593 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.040 -2.571 -6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.570 -2.719 -7.306 1.00 0.00 H new ATOM 861 N ASP A 63 0.493 -3.654 -10.409 1.00 0.00 N ATOM 862 CA ASP A 63 1.334 -3.411 -11.614 1.00 0.00 C ATOM 863 C ASP A 63 0.747 -4.174 -12.800 1.00 0.00 C ATOM 864 O ASP A 63 -0.319 -4.748 -12.711 1.00 0.00 O ATOM 865 CB ASP A 63 2.757 -3.890 -11.353 1.00 0.00 C ATOM 866 CG ASP A 63 3.151 -3.579 -9.908 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.553 -4.156 -9.013 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.043 -2.768 -9.719 1.00 0.00 O ATOM 0 H ASP A 63 0.533 -4.603 -10.037 1.00 0.00 H new ATOM 0 HA ASP A 63 1.351 -2.344 -11.837 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.829 -4.962 -11.537 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.447 -3.402 -12.041 1.00 0.00 H new ATOM 873 N CYS A 64 1.430 -4.186 -13.912 1.00 0.00 N ATOM 874 CA CYS A 64 0.894 -4.916 -15.094 1.00 0.00 C ATOM 875 C CYS A 64 2.011 -5.698 -15.779 1.00 0.00 C ATOM 876 O CYS A 64 2.970 -5.125 -16.258 1.00 0.00 O ATOM 877 CB CYS A 64 0.288 -3.923 -16.084 1.00 0.00 C ATOM 878 SG CYS A 64 -0.227 -4.811 -17.573 1.00 0.00 S ATOM 0 H CYS A 64 2.329 -3.725 -14.052 1.00 0.00 H new ATOM 0 HA CYS A 64 0.124 -5.611 -14.758 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.566 -3.417 -15.634 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.017 -3.153 -16.338 1.00 0.00 H new ATOM 883 N PRO A 65 1.842 -6.993 -15.811 1.00 0.00 N ATOM 884 CA PRO A 65 2.804 -7.902 -16.436 1.00 0.00 C ATOM 885 C PRO A 65 2.581 -7.930 -17.953 1.00 0.00 C ATOM 886 O PRO A 65 2.074 -6.986 -18.528 1.00 0.00 O ATOM 887 CB PRO A 65 2.470 -9.253 -15.801 1.00 0.00 C ATOM 888 CG PRO A 65 1.015 -9.165 -15.294 1.00 0.00 C ATOM 889 CD PRO A 65 0.668 -7.674 -15.219 1.00 0.00 C ATOM 0 HA PRO A 65 3.845 -7.616 -16.286 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.577 -10.058 -16.528 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.152 -9.472 -14.980 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.337 -9.687 -15.969 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.916 -9.636 -14.316 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.243 -7.450 -15.774 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.501 -7.356 -14.190 1.00 0.00 H new ATOM 897 N ARG A 66 2.948 -8.997 -18.609 1.00 0.00 N ATOM 898 CA ARG A 66 2.744 -9.068 -20.079 1.00 0.00 C ATOM 899 C ARG A 66 2.895 -10.517 -20.548 1.00 0.00 C ATOM 900 O ARG A 66 3.948 -11.112 -20.430 1.00 0.00 O ATOM 901 CB ARG A 66 3.780 -8.189 -20.780 1.00 0.00 C ATOM 902 CG ARG A 66 3.149 -6.841 -21.134 1.00 0.00 C ATOM 903 CD ARG A 66 3.273 -6.600 -22.639 1.00 0.00 C ATOM 904 NE ARG A 66 4.038 -5.344 -22.878 1.00 0.00 N ATOM 905 CZ ARG A 66 5.343 -5.363 -22.869 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.985 -5.631 -21.765 1.00 0.00 N ATOM 907 NH2 ARG A 66 6.008 -5.116 -23.965 1.00 0.00 N ATOM 0 H ARG A 66 3.379 -9.820 -18.189 1.00 0.00 H new ATOM 0 HA ARG A 66 1.743 -8.713 -20.325 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.644 -8.039 -20.132 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.140 -8.682 -21.683 1.00 0.00 H new ATOM 0 HG2 ARG A 66 2.100 -6.830 -20.838 1.00 0.00 H new ATOM 0 HG3 ARG A 66 3.644 -6.040 -20.585 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.778 -7.442 -23.113 1.00 0.00 H new ATOM 0 HD3 ARG A 66 2.283 -6.527 -23.090 1.00 0.00 H new ATOM 0 HE ARG A 66 3.542 -4.469 -23.049 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.467 -5.826 -20.908 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.005 -5.646 -21.759 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.508 -4.908 -24.829 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.028 -5.131 -23.957 1.00 0.00 H new ATOM 921 N TYR A 67 1.848 -11.089 -21.079 1.00 0.00 N ATOM 922 CA TYR A 67 1.927 -12.498 -21.554 1.00 0.00 C ATOM 923 C TYR A 67 3.004 -12.616 -22.634 1.00 0.00 C ATOM 924 O TYR A 67 3.634 -13.643 -22.786 1.00 0.00 O ATOM 925 CB TYR A 67 0.578 -12.916 -22.134 1.00 0.00 C ATOM 926 CG TYR A 67 0.123 -14.202 -21.486 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.025 -14.290 -20.092 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.202 -15.307 -22.282 1.00 0.00 C ATOM 929 CE1 TYR A 67 -0.398 -15.484 -19.495 1.00 0.00 C ATOM 930 CE2 TYR A 67 -0.625 -16.501 -21.685 1.00 0.00 C ATOM 931 CZ TYR A 67 -0.722 -16.589 -20.291 1.00 0.00 C ATOM 932 OH TYR A 67 -1.138 -17.765 -19.703 1.00 0.00 O ATOM 0 H TYR A 67 0.941 -10.640 -21.204 1.00 0.00 H new ATOM 0 HA TYR A 67 2.181 -13.148 -20.717 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -0.160 -12.132 -21.966 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.661 -13.050 -23.213 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.275 -13.438 -19.478 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.126 -15.238 -23.357 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.474 -15.552 -18.420 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -0.876 -17.353 -22.299 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.324 -18.430 -20.398 1.00 0.00 H new ATOM 942 N HIS A 68 3.220 -11.572 -23.386 1.00 0.00 N ATOM 943 CA HIS A 68 4.257 -11.628 -24.455 1.00 0.00 C ATOM 944 C HIS A 68 4.769 -10.216 -24.744 1.00 0.00 C ATOM 945 O HIS A 68 5.896 -10.096 -25.195 1.00 0.00 O ATOM 946 CB HIS A 68 3.645 -12.220 -25.727 1.00 0.00 C ATOM 947 CG HIS A 68 4.577 -13.254 -26.297 1.00 0.00 C ATOM 948 ND1 HIS A 68 4.998 -14.352 -25.564 1.00 0.00 N ATOM 949 CD2 HIS A 68 5.175 -13.372 -27.526 1.00 0.00 C ATOM 950 CE1 HIS A 68 5.814 -15.076 -26.351 1.00 0.00 C ATOM 951 NE2 HIS A 68 5.956 -14.524 -27.559 1.00 0.00 N ATOM 952 OXT HIS A 68 4.025 -9.278 -24.507 1.00 0.00 O ATOM 0 H HIS A 68 2.724 -10.684 -23.307 1.00 0.00 H new ATOM 0 HA HIS A 68 5.086 -12.254 -24.125 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.678 -12.671 -25.503 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.467 -11.432 -26.459 1.00 0.00 H new ATOM 0 HD1 HIS A 68 4.737 -14.571 -24.603 1.00 0.00 H new ATOM 0 HD2 HIS A 68 5.058 -12.677 -28.344 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.296 -15.992 -26.043 1.00 0.00 H new TER 960 HIS A 68