USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=10 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 35 GLN : amide:sc= 0 X(o=-0.041,f=-0.014) USER MOD Set 1.2: A 37 LYS NZ :NH3+ -155:sc= -0.0411 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0875 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -149:sc= -0.169 (180deg=-1.06) 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= -4.18! C(o=-4.2!,f=-23!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.308 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.709 K(o=-0.71,f=-3.8!) USER MOD Single : A 39 SER OG : rot 180:sc= -1.18 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 66:sc= 0.132 USER MOD Single : A 60 GLN : amide:sc= -0.758 K(o=-0.76,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -1.06! C(o=-1.1!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.023 -10.104 9.614 1.00 0.00 N ATOM 2 CA GLY A 1 -14.541 -9.946 9.649 1.00 0.00 C ATOM 3 C GLY A 1 -14.167 -8.530 9.204 1.00 0.00 C ATOM 4 O GLY A 1 -14.983 -7.629 9.212 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.353 -10.485 10.524 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.467 -9.179 9.444 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.284 -10.759 8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.169 -10.132 10.656 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.071 -10.680 8.995 1.00 0.00 H new ATOM 10 N LYS A 2 -12.936 -8.326 8.818 1.00 0.00 N ATOM 11 CA LYS A 2 -12.511 -6.968 8.375 1.00 0.00 C ATOM 12 C LYS A 2 -13.273 -6.581 7.105 1.00 0.00 C ATOM 13 O LYS A 2 -12.848 -6.866 6.003 1.00 0.00 O ATOM 14 CB LYS A 2 -11.008 -6.971 8.086 1.00 0.00 C ATOM 15 CG LYS A 2 -10.603 -5.628 7.476 1.00 0.00 C ATOM 16 CD LYS A 2 -9.085 -5.586 7.292 1.00 0.00 C ATOM 17 CE LYS A 2 -8.739 -4.664 6.122 1.00 0.00 C ATOM 18 NZ LYS A 2 -9.277 -5.243 4.858 1.00 0.00 N ATOM 0 H LYS A 2 -12.208 -9.040 8.791 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.728 -6.247 9.163 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.450 -7.148 9.006 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.760 -7.783 7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.100 -5.488 6.516 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.924 -4.812 8.123 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.607 -5.229 8.204 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.703 -6.589 7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.161 -3.673 6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.658 -4.542 6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.661 -4.976 4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.310 -6.279 4.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.236 -4.878 4.690 1.00 0.00 H new ATOM 32 N GLU A 3 -14.396 -5.933 7.252 1.00 0.00 N ATOM 33 CA GLU A 3 -15.184 -5.525 6.054 1.00 0.00 C ATOM 34 C GLU A 3 -15.121 -4.004 5.902 1.00 0.00 C ATOM 35 O GLU A 3 -15.910 -3.406 5.199 1.00 0.00 O ATOM 36 CB GLU A 3 -16.640 -5.963 6.229 1.00 0.00 C ATOM 37 CG GLU A 3 -17.372 -5.849 4.890 1.00 0.00 C ATOM 38 CD GLU A 3 -17.258 -7.172 4.133 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.177 -7.464 3.648 1.00 0.00 O ATOM 40 OE2 GLU A 3 -18.254 -7.871 4.049 1.00 0.00 O ATOM 0 H GLU A 3 -14.802 -5.668 8.149 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.769 -5.997 5.164 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.681 -6.990 6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.130 -5.341 6.978 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.421 -5.602 5.056 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.944 -5.040 4.297 1.00 0.00 H new ATOM 47 N CYS A 4 -14.186 -3.376 6.559 1.00 0.00 N ATOM 48 CA CYS A 4 -14.064 -1.895 6.460 1.00 0.00 C ATOM 49 C CYS A 4 -12.946 -1.538 5.475 1.00 0.00 C ATOM 50 O CYS A 4 -11.806 -1.918 5.655 1.00 0.00 O ATOM 51 CB CYS A 4 -13.696 -1.322 7.836 1.00 0.00 C ATOM 52 SG CYS A 4 -15.150 -1.112 8.877 1.00 0.00 S ATOM 0 H CYS A 4 -13.498 -3.827 7.163 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.012 -1.480 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.987 -1.987 8.330 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.197 -0.361 7.709 1.00 0.00 H new ATOM 57 N ASP A 5 -13.254 -0.792 4.450 1.00 0.00 N ATOM 58 CA ASP A 5 -12.194 -0.394 3.482 1.00 0.00 C ATOM 59 C ASP A 5 -11.483 0.839 4.037 1.00 0.00 C ATOM 60 O ASP A 5 -10.292 1.014 3.867 1.00 0.00 O ATOM 61 CB ASP A 5 -12.814 -0.069 2.119 1.00 0.00 C ATOM 62 CG ASP A 5 -11.697 0.123 1.093 1.00 0.00 C ATOM 63 OD1 ASP A 5 -11.168 1.221 1.019 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.390 -0.829 0.395 1.00 0.00 O ATOM 0 H ASP A 5 -14.189 -0.442 4.242 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.486 -1.212 3.348 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.477 -0.875 1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.420 0.834 2.188 1.00 0.00 H new ATOM 69 N CYS A 6 -12.207 1.688 4.717 1.00 0.00 N ATOM 70 CA CYS A 6 -11.578 2.906 5.308 1.00 0.00 C ATOM 71 C CYS A 6 -12.077 3.069 6.746 1.00 0.00 C ATOM 72 O CYS A 6 -13.143 2.606 7.097 1.00 0.00 O ATOM 73 CB CYS A 6 -11.953 4.157 4.498 1.00 0.00 C ATOM 74 SG CYS A 6 -12.390 3.703 2.799 1.00 0.00 S ATOM 0 H CYS A 6 -13.208 1.591 4.889 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.494 2.792 5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.792 4.667 4.972 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.118 4.857 4.491 1.00 0.00 H new ATOM 79 N SER A 7 -11.317 3.722 7.584 1.00 0.00 N ATOM 80 CA SER A 7 -11.756 3.906 8.997 1.00 0.00 C ATOM 81 C SER A 7 -12.514 5.227 9.130 1.00 0.00 C ATOM 82 O SER A 7 -12.804 5.680 10.219 1.00 0.00 O ATOM 83 CB SER A 7 -10.534 3.925 9.915 1.00 0.00 C ATOM 84 OG SER A 7 -10.116 5.269 10.113 1.00 0.00 O ATOM 0 H SER A 7 -10.414 4.135 7.352 1.00 0.00 H new ATOM 0 HA SER A 7 -12.410 3.082 9.282 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.776 3.463 10.872 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.725 3.342 9.475 1.00 0.00 H new ATOM 0 HG SER A 7 -9.333 5.285 10.703 1.00 0.00 H new ATOM 90 N SER A 8 -12.839 5.851 8.031 1.00 0.00 N ATOM 91 CA SER A 8 -13.578 7.143 8.098 1.00 0.00 C ATOM 92 C SER A 8 -14.953 6.981 7.437 1.00 0.00 C ATOM 93 O SER A 8 -15.037 6.735 6.250 1.00 0.00 O ATOM 94 CB SER A 8 -12.783 8.219 7.356 1.00 0.00 C ATOM 95 OG SER A 8 -11.707 8.656 8.176 1.00 0.00 O ATOM 0 H SER A 8 -12.625 5.522 7.090 1.00 0.00 H new ATOM 0 HA SER A 8 -13.708 7.435 9.140 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.401 7.822 6.416 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.431 9.060 7.107 1.00 0.00 H new ATOM 0 HG SER A 8 -11.194 9.344 7.703 1.00 0.00 H new ATOM 101 N PRO A 9 -15.995 7.130 8.219 1.00 0.00 N ATOM 102 CA PRO A 9 -17.376 7.009 7.723 1.00 0.00 C ATOM 103 C PRO A 9 -17.770 8.277 6.962 1.00 0.00 C ATOM 104 O PRO A 9 -18.516 8.232 6.004 1.00 0.00 O ATOM 105 CB PRO A 9 -18.206 6.846 9.000 1.00 0.00 C ATOM 106 CG PRO A 9 -17.357 7.436 10.149 1.00 0.00 C ATOM 107 CD PRO A 9 -15.896 7.434 9.662 1.00 0.00 C ATOM 0 HA PRO A 9 -17.519 6.180 7.029 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.159 7.368 8.913 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.433 5.796 9.184 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.683 8.447 10.392 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.464 6.840 11.055 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.418 8.398 9.834 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.302 6.686 10.187 1.00 0.00 H new ATOM 115 N GLU A 10 -17.258 9.405 7.370 1.00 0.00 N ATOM 116 CA GLU A 10 -17.587 10.673 6.660 1.00 0.00 C ATOM 117 C GLU A 10 -16.805 10.725 5.344 1.00 0.00 C ATOM 118 O GLU A 10 -16.975 11.622 4.542 1.00 0.00 O ATOM 119 CB GLU A 10 -17.195 11.865 7.536 1.00 0.00 C ATOM 120 CG GLU A 10 -17.979 13.102 7.097 1.00 0.00 C ATOM 121 CD GLU A 10 -17.862 14.189 8.167 1.00 0.00 C ATOM 122 OE1 GLU A 10 -18.502 14.050 9.197 1.00 0.00 O ATOM 123 OE2 GLU A 10 -17.135 15.141 7.939 1.00 0.00 O ATOM 0 H GLU A 10 -16.626 9.504 8.164 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.657 10.714 6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.401 11.644 8.583 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.124 12.053 7.455 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.594 13.470 6.146 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.026 12.844 6.939 1.00 0.00 H new ATOM 130 N ASN A 11 -15.948 9.764 5.119 1.00 0.00 N ATOM 131 CA ASN A 11 -15.151 9.745 3.862 1.00 0.00 C ATOM 132 C ASN A 11 -16.068 9.375 2.687 1.00 0.00 C ATOM 133 O ASN A 11 -16.781 8.394 2.753 1.00 0.00 O ATOM 134 CB ASN A 11 -14.043 8.695 3.999 1.00 0.00 C ATOM 135 CG ASN A 11 -13.162 8.696 2.748 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.603 9.068 1.681 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.926 8.286 2.836 1.00 0.00 N ATOM 0 H ASN A 11 -15.767 8.989 5.756 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.711 10.726 3.681 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.437 8.907 4.880 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.482 7.708 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.331 8.278 2.008 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.555 7.973 3.733 1.00 0.00 H new ATOM 144 N PRO A 12 -16.024 10.170 1.644 1.00 0.00 N ATOM 145 CA PRO A 12 -16.849 9.940 0.443 1.00 0.00 C ATOM 146 C PRO A 12 -16.295 8.768 -0.372 1.00 0.00 C ATOM 147 O PRO A 12 -16.898 8.320 -1.326 1.00 0.00 O ATOM 148 CB PRO A 12 -16.743 11.259 -0.329 1.00 0.00 C ATOM 149 CG PRO A 12 -15.453 11.951 0.170 1.00 0.00 C ATOM 150 CD PRO A 12 -15.153 11.361 1.561 1.00 0.00 C ATOM 0 HA PRO A 12 -17.881 9.678 0.674 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.697 11.078 -1.403 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.616 11.887 -0.148 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.625 11.770 -0.515 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.589 13.031 0.227 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.101 11.093 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.378 12.075 2.353 1.00 0.00 H new ATOM 158 N CYS A 13 -15.154 8.263 0.006 1.00 0.00 N ATOM 159 CA CYS A 13 -14.559 7.118 -0.730 1.00 0.00 C ATOM 160 C CYS A 13 -14.876 5.825 0.020 1.00 0.00 C ATOM 161 O CYS A 13 -14.283 4.792 -0.226 1.00 0.00 O ATOM 162 CB CYS A 13 -13.043 7.301 -0.802 1.00 0.00 C ATOM 163 SG CYS A 13 -12.606 8.153 -2.338 1.00 0.00 S ATOM 0 H CYS A 13 -14.606 8.598 0.799 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.971 7.070 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.695 7.876 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.547 6.331 -0.758 1.00 0.00 H new ATOM 168 N CYS A 14 -15.801 5.868 0.943 1.00 0.00 N ATOM 169 CA CYS A 14 -16.136 4.634 1.708 1.00 0.00 C ATOM 170 C CYS A 14 -17.615 4.627 2.091 1.00 0.00 C ATOM 171 O CYS A 14 -18.125 5.552 2.693 1.00 0.00 O ATOM 172 CB CYS A 14 -15.280 4.571 2.972 1.00 0.00 C ATOM 173 SG CYS A 14 -14.296 3.054 2.949 1.00 0.00 S ATOM 0 H CYS A 14 -16.335 6.699 1.198 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.933 3.766 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.627 5.442 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.915 4.593 3.857 1.00 0.00 H new ATOM 178 N ASP A 15 -18.298 3.570 1.755 1.00 0.00 N ATOM 179 CA ASP A 15 -19.738 3.455 2.099 1.00 0.00 C ATOM 180 C ASP A 15 -19.869 3.098 3.579 1.00 0.00 C ATOM 181 O ASP A 15 -19.475 2.028 4.003 1.00 0.00 O ATOM 182 CB ASP A 15 -20.362 2.340 1.260 1.00 0.00 C ATOM 183 CG ASP A 15 -21.814 2.694 0.931 1.00 0.00 C ATOM 184 OD1 ASP A 15 -22.496 3.187 1.812 1.00 0.00 O ATOM 185 OD2 ASP A 15 -22.217 2.468 -0.198 1.00 0.00 O ATOM 0 H ASP A 15 -17.913 2.772 1.250 1.00 0.00 H new ATOM 0 HA ASP A 15 -20.245 4.399 1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.794 2.202 0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -20.322 1.396 1.804 1.00 0.00 H new ATOM 190 N ALA A 16 -20.418 3.981 4.369 1.00 0.00 N ATOM 191 CA ALA A 16 -20.573 3.685 5.821 1.00 0.00 C ATOM 192 C ALA A 16 -21.528 2.504 5.996 1.00 0.00 C ATOM 193 O ALA A 16 -21.479 1.794 6.980 1.00 0.00 O ATOM 194 CB ALA A 16 -21.141 4.911 6.536 1.00 0.00 C ATOM 0 H ALA A 16 -20.765 4.893 4.072 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.601 3.437 6.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.254 4.693 7.598 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.461 5.754 6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.113 5.162 6.112 1.00 0.00 H new ATOM 200 N ALA A 17 -22.396 2.286 5.046 1.00 0.00 N ATOM 201 CA ALA A 17 -23.353 1.150 5.156 1.00 0.00 C ATOM 202 C ALA A 17 -22.572 -0.160 5.267 1.00 0.00 C ATOM 203 O ALA A 17 -22.908 -1.031 6.045 1.00 0.00 O ATOM 204 CB ALA A 17 -24.244 1.110 3.912 1.00 0.00 C ATOM 0 H ALA A 17 -22.483 2.846 4.198 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.975 1.281 6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.944 0.279 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.798 2.045 3.831 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -23.625 0.978 3.025 1.00 0.00 H new ATOM 210 N THR A 18 -21.529 -0.305 4.496 1.00 0.00 N ATOM 211 CA THR A 18 -20.725 -1.558 4.559 1.00 0.00 C ATOM 212 C THR A 18 -19.310 -1.232 5.046 1.00 0.00 C ATOM 213 O THR A 18 -18.485 -2.108 5.211 1.00 0.00 O ATOM 214 CB THR A 18 -20.649 -2.191 3.167 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.817 -1.397 2.333 1.00 0.00 O ATOM 216 CG2 THR A 18 -22.053 -2.271 2.563 1.00 0.00 C ATOM 0 H THR A 18 -21.199 0.390 3.826 1.00 0.00 H new ATOM 0 HA THR A 18 -21.198 -2.256 5.250 1.00 0.00 H new ATOM 0 HB THR A 18 -20.233 -3.195 3.246 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.766 -1.802 1.442 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.998 -2.722 1.572 1.00 0.00 H new ATOM 0 HG22 THR A 18 -22.691 -2.880 3.204 1.00 0.00 H new ATOM 0 HG23 THR A 18 -22.472 -1.268 2.482 1.00 0.00 H new ATOM 224 N CYS A 19 -19.022 0.020 5.279 1.00 0.00 N ATOM 225 CA CYS A 19 -17.659 0.389 5.755 1.00 0.00 C ATOM 226 C CYS A 19 -16.642 0.133 4.650 1.00 0.00 C ATOM 227 O CYS A 19 -15.450 0.149 4.879 1.00 0.00 O ATOM 228 CB CYS A 19 -17.287 -0.477 6.952 1.00 0.00 C ATOM 229 SG CYS A 19 -16.128 0.404 8.001 1.00 0.00 S ATOM 0 H CYS A 19 -19.669 0.800 5.161 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.656 1.443 6.033 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.182 -0.734 7.519 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.845 -1.413 6.612 1.00 0.00 H new ATOM 234 N LYS A 20 -17.092 -0.117 3.457 1.00 0.00 N ATOM 235 CA LYS A 20 -16.126 -0.392 2.360 1.00 0.00 C ATOM 236 C LYS A 20 -16.152 0.744 1.345 1.00 0.00 C ATOM 237 O LYS A 20 -16.935 1.659 1.450 1.00 0.00 O ATOM 238 CB LYS A 20 -16.492 -1.703 1.674 1.00 0.00 C ATOM 239 CG LYS A 20 -15.805 -2.862 2.393 1.00 0.00 C ATOM 240 CD LYS A 20 -15.199 -3.818 1.364 1.00 0.00 C ATOM 241 CE LYS A 20 -14.075 -3.110 0.606 1.00 0.00 C ATOM 242 NZ LYS A 20 -13.890 -3.755 -0.725 1.00 0.00 N ATOM 0 H LYS A 20 -18.077 -0.143 3.193 1.00 0.00 H new ATOM 0 HA LYS A 20 -15.123 -0.470 2.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.573 -1.843 1.686 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.186 -1.677 0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.026 -2.482 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.523 -3.392 3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.812 -4.707 1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.967 -4.153 0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.316 -2.054 0.480 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.149 -3.160 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.126 -3.274 -1.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.642 -4.757 -0.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.773 -3.685 -1.270 1.00 0.00 H new ATOM 256 N LEU A 21 -15.293 0.699 0.368 1.00 0.00 N ATOM 257 CA LEU A 21 -15.263 1.789 -0.644 1.00 0.00 C ATOM 258 C LEU A 21 -16.659 2.025 -1.212 1.00 0.00 C ATOM 259 O LEU A 21 -17.421 1.107 -1.436 1.00 0.00 O ATOM 260 CB LEU A 21 -14.325 1.412 -1.781 1.00 0.00 C ATOM 261 CG LEU A 21 -12.888 1.686 -1.352 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.956 0.652 -1.985 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.490 3.086 -1.810 1.00 0.00 C ATOM 0 H LEU A 21 -14.610 -0.045 0.226 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.911 2.700 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.447 0.359 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.567 1.987 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.809 1.619 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.930 0.850 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.246 -0.347 -1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.027 0.715 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.463 3.290 -1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.567 3.149 -2.895 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.155 3.820 -1.355 1.00 0.00 H new ATOM 275 N ARG A 22 -16.989 3.260 -1.448 1.00 0.00 N ATOM 276 CA ARG A 22 -18.329 3.586 -2.008 1.00 0.00 C ATOM 277 C ARG A 22 -18.258 3.659 -3.539 1.00 0.00 C ATOM 278 O ARG A 22 -19.052 3.037 -4.217 1.00 0.00 O ATOM 279 CB ARG A 22 -18.807 4.933 -1.457 1.00 0.00 C ATOM 280 CG ARG A 22 -20.291 4.839 -1.100 1.00 0.00 C ATOM 281 CD ARG A 22 -21.113 4.666 -2.379 1.00 0.00 C ATOM 282 NE ARG A 22 -22.167 5.719 -2.438 1.00 0.00 N ATOM 283 CZ ARG A 22 -21.988 6.779 -3.177 1.00 0.00 C ATOM 284 NH1 ARG A 22 -20.791 7.284 -3.313 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.004 7.334 -3.780 1.00 0.00 N ATOM 0 H ARG A 22 -16.385 4.064 -1.277 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.030 2.803 -1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.226 5.204 -0.575 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.649 5.718 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.462 3.998 -0.428 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.606 5.738 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.465 4.735 -3.253 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.570 3.677 -2.399 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.027 5.611 -1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.998 6.850 -2.842 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.650 8.113 -3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.938 6.939 -3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -22.864 8.163 -4.358 1.00 0.00 H new ATOM 299 N PRO A 23 -17.321 4.426 -4.044 1.00 0.00 N ATOM 300 CA PRO A 23 -17.145 4.604 -5.492 1.00 0.00 C ATOM 301 C PRO A 23 -16.343 3.443 -6.086 1.00 0.00 C ATOM 302 O PRO A 23 -16.173 2.413 -5.467 1.00 0.00 O ATOM 303 CB PRO A 23 -16.361 5.914 -5.598 1.00 0.00 C ATOM 304 CG PRO A 23 -15.647 6.110 -4.240 1.00 0.00 C ATOM 305 CD PRO A 23 -16.354 5.187 -3.228 1.00 0.00 C ATOM 0 HA PRO A 23 -18.089 4.628 -6.036 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.639 5.869 -6.413 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.028 6.749 -5.809 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.589 5.858 -4.319 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.704 7.150 -3.920 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.645 4.525 -2.730 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.855 5.761 -2.449 1.00 0.00 H new ATOM 313 N GLY A 24 -15.844 3.611 -7.280 1.00 0.00 N ATOM 314 CA GLY A 24 -15.045 2.526 -7.915 1.00 0.00 C ATOM 315 C GLY A 24 -13.586 2.657 -7.474 1.00 0.00 C ATOM 316 O GLY A 24 -12.694 2.073 -8.055 1.00 0.00 O ATOM 0 H GLY A 24 -15.955 4.454 -7.843 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.439 1.551 -7.628 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.117 2.592 -9.001 1.00 0.00 H new ATOM 320 N ALA A 25 -13.341 3.422 -6.445 1.00 0.00 N ATOM 321 CA ALA A 25 -11.947 3.598 -5.956 1.00 0.00 C ATOM 322 C ALA A 25 -11.439 2.272 -5.394 1.00 0.00 C ATOM 323 O ALA A 25 -12.206 1.446 -4.942 1.00 0.00 O ATOM 324 CB ALA A 25 -11.933 4.657 -4.850 1.00 0.00 C ATOM 0 H ALA A 25 -14.051 3.934 -5.921 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.305 3.916 -6.777 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.914 4.791 -4.487 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.304 5.602 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.571 4.333 -4.028 1.00 0.00 H new ATOM 330 N GLN A 26 -10.150 2.059 -5.414 1.00 0.00 N ATOM 331 CA GLN A 26 -9.600 0.786 -4.873 1.00 0.00 C ATOM 332 C GLN A 26 -9.409 0.933 -3.363 1.00 0.00 C ATOM 333 O GLN A 26 -9.462 -0.027 -2.620 1.00 0.00 O ATOM 334 CB GLN A 26 -8.255 0.489 -5.538 1.00 0.00 C ATOM 335 CG GLN A 26 -8.343 -0.837 -6.295 1.00 0.00 C ATOM 336 CD GLN A 26 -7.574 -0.728 -7.612 1.00 0.00 C ATOM 337 OE1 GLN A 26 -7.294 0.358 -8.079 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.216 -1.818 -8.236 1.00 0.00 N ATOM 0 H GLN A 26 -9.457 2.711 -5.781 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.288 -0.034 -5.078 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.990 1.294 -6.223 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.468 0.439 -4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.931 -1.642 -5.687 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.386 -1.087 -6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.451 -2.730 -7.845 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.702 -1.757 -9.115 1.00 0.00 H new ATOM 347 N CYS A 27 -9.198 2.137 -2.907 1.00 0.00 N ATOM 348 CA CYS A 27 -9.015 2.372 -1.450 1.00 0.00 C ATOM 349 C CYS A 27 -9.480 3.797 -1.129 1.00 0.00 C ATOM 350 O CYS A 27 -9.388 4.688 -1.949 1.00 0.00 O ATOM 351 CB CYS A 27 -7.527 2.141 -1.086 1.00 0.00 C ATOM 352 SG CYS A 27 -6.767 3.598 -0.313 1.00 0.00 S ATOM 0 H CYS A 27 -9.144 2.974 -3.488 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.609 1.679 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.450 1.292 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.972 1.880 -1.987 1.00 0.00 H new ATOM 357 N GLY A 28 -9.983 4.020 0.053 1.00 0.00 N ATOM 358 CA GLY A 28 -10.451 5.388 0.407 1.00 0.00 C ATOM 359 C GLY A 28 -9.358 6.121 1.168 1.00 0.00 C ATOM 360 O GLY A 28 -9.277 7.333 1.145 1.00 0.00 O ATOM 0 H GLY A 28 -10.090 3.318 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.711 5.939 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.354 5.328 1.015 1.00 0.00 H new ATOM 364 N GLU A 29 -8.517 5.402 1.846 1.00 0.00 N ATOM 365 CA GLU A 29 -7.438 6.073 2.606 1.00 0.00 C ATOM 366 C GLU A 29 -6.194 5.181 2.641 1.00 0.00 C ATOM 367 O GLU A 29 -6.287 3.969 2.627 1.00 0.00 O ATOM 368 CB GLU A 29 -7.938 6.341 4.021 1.00 0.00 C ATOM 369 CG GLU A 29 -8.064 5.020 4.780 1.00 0.00 C ATOM 370 CD GLU A 29 -6.830 4.811 5.658 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.901 5.591 5.535 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.835 3.873 6.439 1.00 0.00 O ATOM 0 H GLU A 29 -8.530 4.384 1.907 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.170 7.015 2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.249 7.006 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.903 6.846 3.987 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.963 5.028 5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.166 4.194 4.077 1.00 0.00 H new ATOM 379 N GLY A 30 -5.029 5.771 2.684 1.00 0.00 N ATOM 380 CA GLY A 30 -3.779 4.959 2.715 1.00 0.00 C ATOM 381 C GLY A 30 -2.595 5.829 2.285 1.00 0.00 C ATOM 382 O GLY A 30 -2.763 6.846 1.643 1.00 0.00 O ATOM 0 H GLY A 30 -4.890 6.781 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.611 4.568 3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.874 4.100 2.050 1.00 0.00 H new ATOM 386 N LEU A 31 -1.399 5.439 2.633 1.00 0.00 N ATOM 387 CA LEU A 31 -0.209 6.248 2.240 1.00 0.00 C ATOM 388 C LEU A 31 -0.050 6.214 0.722 1.00 0.00 C ATOM 389 O LEU A 31 0.175 7.226 0.088 1.00 0.00 O ATOM 390 CB LEU A 31 1.050 5.666 2.887 1.00 0.00 C ATOM 391 CG LEU A 31 1.660 6.696 3.838 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.899 6.100 4.510 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.060 7.943 3.046 1.00 0.00 C ATOM 0 H LEU A 31 -1.194 4.597 3.171 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.349 7.276 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.803 4.755 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.773 5.392 2.118 1.00 0.00 H new ATOM 0 HG LEU A 31 0.929 6.966 4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.334 6.834 5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.615 5.210 5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.631 5.830 3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.495 8.679 3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.792 7.672 2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.178 8.368 2.566 1.00 0.00 H new ATOM 405 N CYS A 32 -0.154 5.056 0.134 1.00 0.00 N ATOM 406 CA CYS A 32 0.002 4.956 -1.342 1.00 0.00 C ATOM 407 C CYS A 32 -1.372 4.875 -2.007 1.00 0.00 C ATOM 408 O CYS A 32 -1.651 3.975 -2.774 1.00 0.00 O ATOM 409 CB CYS A 32 0.818 3.705 -1.676 1.00 0.00 C ATOM 410 SG CYS A 32 2.498 3.904 -1.032 1.00 0.00 S ATOM 0 H CYS A 32 -0.340 4.174 0.612 1.00 0.00 H new ATOM 0 HA CYS A 32 0.520 5.840 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.350 2.823 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.845 3.550 -2.755 1.00 0.00 H new ATOM 415 N CYS A 33 -2.232 5.816 -1.725 1.00 0.00 N ATOM 416 CA CYS A 33 -3.584 5.801 -2.347 1.00 0.00 C ATOM 417 C CYS A 33 -3.866 7.161 -2.988 1.00 0.00 C ATOM 418 O CYS A 33 -4.136 8.132 -2.310 1.00 0.00 O ATOM 419 CB CYS A 33 -4.640 5.513 -1.278 1.00 0.00 C ATOM 420 SG CYS A 33 -4.975 3.739 -1.232 1.00 0.00 S ATOM 0 H CYS A 33 -2.055 6.594 -1.090 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.621 5.023 -3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.290 5.854 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.556 6.062 -1.498 1.00 0.00 H new ATOM 425 N GLU A 34 -3.812 7.236 -4.288 1.00 0.00 N ATOM 426 CA GLU A 34 -4.085 8.529 -4.972 1.00 0.00 C ATOM 427 C GLU A 34 -5.462 8.453 -5.627 1.00 0.00 C ATOM 428 O GLU A 34 -5.766 7.516 -6.335 1.00 0.00 O ATOM 429 CB GLU A 34 -3.018 8.779 -6.041 1.00 0.00 C ATOM 430 CG GLU A 34 -1.655 8.318 -5.518 1.00 0.00 C ATOM 431 CD GLU A 34 -0.620 8.410 -6.641 1.00 0.00 C ATOM 432 OE1 GLU A 34 -0.670 9.373 -7.389 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.205 7.516 -6.734 1.00 0.00 O ATOM 0 H GLU A 34 -3.590 6.456 -4.907 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.062 9.346 -4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.270 8.241 -6.955 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.983 9.839 -6.295 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.349 8.937 -4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.721 7.293 -5.153 1.00 0.00 H new ATOM 440 N GLN A 35 -6.302 9.419 -5.382 1.00 0.00 N ATOM 441 CA GLN A 35 -7.668 9.389 -5.976 1.00 0.00 C ATOM 442 C GLN A 35 -8.411 8.162 -5.431 1.00 0.00 C ATOM 443 O GLN A 35 -9.294 7.619 -6.064 1.00 0.00 O ATOM 444 CB GLN A 35 -7.566 9.363 -7.520 1.00 0.00 C ATOM 445 CG GLN A 35 -7.810 7.955 -8.089 1.00 0.00 C ATOM 446 CD GLN A 35 -6.981 7.767 -9.360 1.00 0.00 C ATOM 447 OE1 GLN A 35 -5.916 7.183 -9.324 1.00 0.00 O ATOM 448 NE2 GLN A 35 -7.427 8.241 -10.492 1.00 0.00 N ATOM 0 H GLN A 35 -6.102 10.229 -4.795 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.228 10.283 -5.702 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.293 10.056 -7.943 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.579 9.711 -7.824 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.539 7.201 -7.350 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.869 7.819 -8.309 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.321 8.731 -10.523 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.881 8.121 -11.345 1.00 0.00 H new ATOM 457 N CYS A 36 -8.049 7.729 -4.253 1.00 0.00 N ATOM 458 CA CYS A 36 -8.712 6.542 -3.645 1.00 0.00 C ATOM 459 C CYS A 36 -8.407 5.305 -4.492 1.00 0.00 C ATOM 460 O CYS A 36 -9.248 4.453 -4.695 1.00 0.00 O ATOM 461 CB CYS A 36 -10.225 6.767 -3.578 1.00 0.00 C ATOM 462 SG CYS A 36 -10.587 8.078 -2.386 1.00 0.00 S ATOM 0 H CYS A 36 -7.316 8.151 -3.682 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.333 6.393 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.607 7.040 -4.562 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.728 5.845 -3.285 1.00 0.00 H new ATOM 467 N LYS A 37 -7.203 5.203 -4.986 1.00 0.00 N ATOM 468 CA LYS A 37 -6.830 4.025 -5.817 1.00 0.00 C ATOM 469 C LYS A 37 -5.439 3.543 -5.411 1.00 0.00 C ATOM 470 O LYS A 37 -4.667 4.273 -4.822 1.00 0.00 O ATOM 471 CB LYS A 37 -6.817 4.427 -7.294 1.00 0.00 C ATOM 472 CG LYS A 37 -8.126 3.990 -7.956 1.00 0.00 C ATOM 473 CD LYS A 37 -7.918 3.868 -9.466 1.00 0.00 C ATOM 474 CE LYS A 37 -9.126 4.456 -10.197 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.658 5.309 -11.325 1.00 0.00 N ATOM 0 H LYS A 37 -6.460 5.888 -4.849 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.555 3.225 -5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.693 5.506 -7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.970 3.964 -7.800 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.453 3.035 -7.545 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.913 4.714 -7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.010 4.393 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.786 2.822 -9.742 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.762 3.655 -10.573 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.730 5.046 -9.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.385 6.019 -11.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.776 5.789 -11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.486 4.715 -12.161 1.00 0.00 H new ATOM 489 N PHE A 38 -5.110 2.320 -5.718 1.00 0.00 N ATOM 490 CA PHE A 38 -3.765 1.799 -5.349 1.00 0.00 C ATOM 491 C PHE A 38 -2.704 2.492 -6.201 1.00 0.00 C ATOM 492 O PHE A 38 -2.802 2.542 -7.411 1.00 0.00 O ATOM 493 CB PHE A 38 -3.707 0.292 -5.601 1.00 0.00 C ATOM 494 CG PHE A 38 -4.408 -0.436 -4.482 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.876 -0.410 -3.187 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.589 -1.141 -4.739 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.525 -1.088 -2.150 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.239 -1.820 -3.702 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.707 -1.794 -2.407 1.00 0.00 C ATOM 0 H PHE A 38 -5.713 1.659 -6.208 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.579 1.997 -4.293 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.179 0.054 -6.554 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.670 -0.036 -5.668 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.964 0.134 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.999 -1.161 -5.738 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.115 -1.067 -1.151 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.151 -2.364 -3.901 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.208 -2.318 -1.607 1.00 0.00 H new ATOM 509 N SER A 39 -1.687 3.023 -5.584 1.00 0.00 N ATOM 510 CA SER A 39 -0.621 3.707 -6.366 1.00 0.00 C ATOM 511 C SER A 39 0.174 2.652 -7.148 1.00 0.00 C ATOM 512 O SER A 39 -0.381 1.928 -7.951 1.00 0.00 O ATOM 513 CB SER A 39 0.297 4.469 -5.409 1.00 0.00 C ATOM 514 OG SER A 39 -0.459 5.455 -4.720 1.00 0.00 O ATOM 0 H SER A 39 -1.548 3.013 -4.574 1.00 0.00 H new ATOM 0 HA SER A 39 -1.060 4.416 -7.068 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.752 3.780 -4.697 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.110 4.939 -5.963 1.00 0.00 H new ATOM 0 HG SER A 39 0.126 5.945 -4.104 1.00 0.00 H new ATOM 520 N ARG A 40 1.459 2.547 -6.932 1.00 0.00 N ATOM 521 CA ARG A 40 2.247 1.527 -7.679 1.00 0.00 C ATOM 522 C ARG A 40 3.284 0.896 -6.750 1.00 0.00 C ATOM 523 O ARG A 40 3.604 1.427 -5.705 1.00 0.00 O ATOM 524 CB ARG A 40 2.958 2.193 -8.859 1.00 0.00 C ATOM 525 CG ARG A 40 3.741 3.410 -8.365 1.00 0.00 C ATOM 526 CD ARG A 40 3.916 4.405 -9.513 1.00 0.00 C ATOM 527 NE ARG A 40 2.606 5.049 -9.811 1.00 0.00 N ATOM 528 CZ ARG A 40 2.470 5.790 -10.876 1.00 0.00 C ATOM 529 NH1 ARG A 40 2.826 5.327 -12.044 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.976 6.994 -10.775 1.00 0.00 N ATOM 0 H ARG A 40 1.992 3.119 -6.276 1.00 0.00 H new ATOM 0 HA ARG A 40 1.575 0.753 -8.049 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.633 1.483 -9.338 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.230 2.497 -9.611 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.214 3.883 -7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.715 3.100 -7.987 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.653 5.162 -9.244 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.292 3.893 -10.399 1.00 0.00 H new ATOM 0 HE ARG A 40 1.815 4.910 -9.182 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.211 4.386 -12.124 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.719 5.907 -12.876 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.696 7.356 -9.863 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.870 7.573 -11.608 1.00 0.00 H new ATOM 544 N ALA A 41 3.812 -0.235 -7.126 1.00 0.00 N ATOM 545 CA ALA A 41 4.829 -0.908 -6.272 1.00 0.00 C ATOM 546 C ALA A 41 6.123 -0.099 -6.299 1.00 0.00 C ATOM 547 O ALA A 41 6.392 0.632 -7.231 1.00 0.00 O ATOM 548 CB ALA A 41 5.097 -2.315 -6.813 1.00 0.00 C ATOM 0 H ALA A 41 3.582 -0.724 -7.991 1.00 0.00 H new ATOM 0 HA ALA A 41 4.461 -0.976 -5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.842 -2.809 -6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.172 -2.892 -6.800 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.468 -2.247 -7.836 1.00 0.00 H new ATOM 554 N GLY A 42 6.927 -0.217 -5.280 1.00 0.00 N ATOM 555 CA GLY A 42 8.198 0.552 -5.248 1.00 0.00 C ATOM 556 C GLY A 42 7.884 2.027 -4.990 1.00 0.00 C ATOM 557 O GLY A 42 8.646 2.904 -5.347 1.00 0.00 O ATOM 0 H GLY A 42 6.758 -0.813 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.852 0.165 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.729 0.440 -6.193 1.00 0.00 H new ATOM 561 N LYS A 43 6.766 2.311 -4.370 1.00 0.00 N ATOM 562 CA LYS A 43 6.415 3.736 -4.093 1.00 0.00 C ATOM 563 C LYS A 43 6.951 4.124 -2.714 1.00 0.00 C ATOM 564 O LYS A 43 6.627 3.512 -1.718 1.00 0.00 O ATOM 565 CB LYS A 43 4.888 3.916 -4.142 1.00 0.00 C ATOM 566 CG LYS A 43 4.455 5.076 -3.232 1.00 0.00 C ATOM 567 CD LYS A 43 5.035 6.387 -3.765 1.00 0.00 C ATOM 568 CE LYS A 43 3.903 7.272 -4.287 1.00 0.00 C ATOM 569 NZ LYS A 43 4.159 7.613 -5.715 1.00 0.00 N ATOM 0 H LYS A 43 6.086 1.623 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 43 6.865 4.380 -4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.571 4.112 -5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.397 2.995 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.367 5.136 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.800 4.901 -2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.580 6.904 -2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.749 6.183 -4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.948 6.755 -4.191 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.834 8.182 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.390 8.215 -6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.062 8.123 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.204 6.740 -6.278 1.00 0.00 H new ATOM 583 N ILE A 44 7.765 5.138 -2.652 1.00 0.00 N ATOM 584 CA ILE A 44 8.327 5.565 -1.342 1.00 0.00 C ATOM 585 C ILE A 44 7.207 6.035 -0.409 1.00 0.00 C ATOM 586 O ILE A 44 6.901 7.207 -0.327 1.00 0.00 O ATOM 587 CB ILE A 44 9.313 6.710 -1.566 1.00 0.00 C ATOM 588 CG1 ILE A 44 9.870 7.173 -0.219 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.596 7.876 -2.245 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.516 5.988 0.500 1.00 0.00 C ATOM 0 H ILE A 44 8.066 5.691 -3.454 1.00 0.00 H new ATOM 0 HA ILE A 44 8.837 4.718 -0.882 1.00 0.00 H new ATOM 0 HB ILE A 44 10.130 6.366 -2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.604 7.965 -0.370 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.071 7.591 0.393 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.300 8.693 -2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.197 7.548 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.779 8.220 -1.611 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.913 6.318 1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.770 5.211 0.664 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.326 5.590 -0.111 1.00 0.00 H new ATOM 602 N CYS A 45 6.612 5.125 0.314 1.00 0.00 N ATOM 603 CA CYS A 45 5.532 5.510 1.269 1.00 0.00 C ATOM 604 C CYS A 45 6.177 6.120 2.505 1.00 0.00 C ATOM 605 O CYS A 45 5.682 7.066 3.085 1.00 0.00 O ATOM 606 CB CYS A 45 4.747 4.273 1.696 1.00 0.00 C ATOM 607 SG CYS A 45 5.894 2.942 2.138 1.00 0.00 S ATOM 0 H CYS A 45 6.828 4.128 0.285 1.00 0.00 H new ATOM 0 HA CYS A 45 4.859 6.220 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.108 4.512 2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.093 3.948 0.887 1.00 0.00 H new ATOM 612 N ARG A 46 7.284 5.571 2.912 1.00 0.00 N ATOM 613 CA ARG A 46 7.983 6.097 4.119 1.00 0.00 C ATOM 614 C ARG A 46 9.425 6.458 3.761 1.00 0.00 C ATOM 615 O ARG A 46 10.165 5.652 3.230 1.00 0.00 O ATOM 616 CB ARG A 46 7.980 5.030 5.215 1.00 0.00 C ATOM 617 CG ARG A 46 7.445 5.632 6.516 1.00 0.00 C ATOM 618 CD ARG A 46 8.442 6.662 7.050 1.00 0.00 C ATOM 619 NE ARG A 46 8.652 6.442 8.510 1.00 0.00 N ATOM 620 CZ ARG A 46 9.325 7.313 9.210 1.00 0.00 C ATOM 621 NH1 ARG A 46 10.538 7.637 8.855 1.00 0.00 N ATOM 622 NH2 ARG A 46 8.785 7.862 10.264 1.00 0.00 N ATOM 0 H ARG A 46 7.739 4.777 2.460 1.00 0.00 H new ATOM 0 HA ARG A 46 7.467 6.988 4.477 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.362 4.185 4.912 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.989 4.648 5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.478 6.103 6.340 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.287 4.846 7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.390 6.576 6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.068 7.671 6.874 1.00 0.00 H new ATOM 0 HE ARG A 46 8.270 5.611 8.961 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.960 7.209 8.031 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.065 8.318 9.402 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.836 7.610 10.541 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.312 8.543 10.811 1.00 0.00 H new ATOM 636 N ILE A 47 9.833 7.663 4.052 1.00 0.00 N ATOM 637 CA ILE A 47 11.229 8.078 3.733 1.00 0.00 C ATOM 638 C ILE A 47 12.057 8.101 5.020 1.00 0.00 C ATOM 639 O ILE A 47 11.649 8.652 6.022 1.00 0.00 O ATOM 640 CB ILE A 47 11.218 9.475 3.110 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.635 9.843 2.662 1.00 0.00 C ATOM 642 CG2 ILE A 47 10.730 10.493 4.143 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.870 9.331 1.240 1.00 0.00 C ATOM 0 H ILE A 47 9.259 8.379 4.497 1.00 0.00 H new ATOM 0 HA ILE A 47 11.667 7.371 3.028 1.00 0.00 H new ATOM 0 HB ILE A 47 10.549 9.483 2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.770 10.924 2.697 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.367 9.408 3.342 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.723 11.488 3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.722 10.231 4.463 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.398 10.486 5.004 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.879 9.593 0.921 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.753 8.248 1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.146 9.787 0.565 1.00 0.00 H new ATOM 655 N ALA A 48 13.218 7.504 5.000 1.00 0.00 N ATOM 656 CA ALA A 48 14.068 7.493 6.224 1.00 0.00 C ATOM 657 C ALA A 48 15.080 8.638 6.153 1.00 0.00 C ATOM 658 O ALA A 48 15.577 8.976 5.098 1.00 0.00 O ATOM 659 CB ALA A 48 14.811 6.160 6.317 1.00 0.00 C ATOM 0 H ALA A 48 13.613 7.025 4.191 1.00 0.00 H new ATOM 0 HA ALA A 48 13.438 7.620 7.105 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.433 6.152 7.212 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.090 5.344 6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.441 6.032 5.437 1.00 0.00 H new ATOM 665 N ARG A 49 15.390 9.238 7.270 1.00 0.00 N ATOM 666 CA ARG A 49 16.369 10.361 7.264 1.00 0.00 C ATOM 667 C ARG A 49 17.641 9.932 7.999 1.00 0.00 C ATOM 668 O ARG A 49 17.667 9.839 9.210 1.00 0.00 O ATOM 669 CB ARG A 49 15.756 11.575 7.967 1.00 0.00 C ATOM 670 CG ARG A 49 15.044 12.455 6.939 1.00 0.00 C ATOM 671 CD ARG A 49 16.055 12.946 5.901 1.00 0.00 C ATOM 672 NE ARG A 49 15.884 14.412 5.697 1.00 0.00 N ATOM 673 CZ ARG A 49 16.793 15.241 6.133 1.00 0.00 C ATOM 674 NH1 ARG A 49 16.766 15.648 7.372 1.00 0.00 N ATOM 675 NH2 ARG A 49 17.730 15.662 5.329 1.00 0.00 N ATOM 0 H ARG A 49 15.008 8.999 8.185 1.00 0.00 H new ATOM 0 HA ARG A 49 16.616 10.624 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 49 15.051 11.248 8.732 1.00 0.00 H new ATOM 0 HB3 ARG A 49 16.534 12.146 8.474 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.249 11.891 6.450 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.574 13.304 7.435 1.00 0.00 H new ATOM 0 HD2 ARG A 49 17.070 12.730 6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.911 12.417 4.959 1.00 0.00 H new ATOM 0 HE ARG A 49 15.057 14.767 5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.034 15.318 8.001 1.00 0.00 H new ATOM 0 HH12 ARG A 49 17.477 16.296 7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 49 17.752 15.343 4.360 1.00 0.00 H new ATOM 0 HH22 ARG A 49 18.441 16.310 5.669 1.00 0.00 H new ATOM 689 N GLY A 50 18.696 9.672 7.277 1.00 0.00 N ATOM 690 CA GLY A 50 19.965 9.251 7.935 1.00 0.00 C ATOM 691 C GLY A 50 20.643 8.168 7.094 1.00 0.00 C ATOM 692 O GLY A 50 20.613 8.201 5.880 1.00 0.00 O ATOM 0 H GLY A 50 18.734 9.733 6.260 1.00 0.00 H new ATOM 0 HA2 GLY A 50 20.630 10.107 8.048 1.00 0.00 H new ATOM 0 HA3 GLY A 50 19.759 8.873 8.936 1.00 0.00 H new ATOM 696 N ASP A 51 21.253 7.204 7.729 1.00 0.00 N ATOM 697 CA ASP A 51 21.930 6.120 6.963 1.00 0.00 C ATOM 698 C ASP A 51 21.025 4.888 6.918 1.00 0.00 C ATOM 699 O ASP A 51 21.482 3.765 6.997 1.00 0.00 O ATOM 700 CB ASP A 51 23.250 5.758 7.647 1.00 0.00 C ATOM 701 CG ASP A 51 24.369 5.729 6.606 1.00 0.00 C ATOM 702 OD1 ASP A 51 24.215 5.030 5.618 1.00 0.00 O ATOM 703 OD2 ASP A 51 25.363 6.408 6.812 1.00 0.00 O ATOM 0 H ASP A 51 21.312 7.121 8.744 1.00 0.00 H new ATOM 0 HA ASP A 51 22.130 6.463 5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 51 23.481 6.486 8.425 1.00 0.00 H new ATOM 0 HB3 ASP A 51 23.166 4.786 8.134 1.00 0.00 H new ATOM 708 N MET A 52 19.742 5.091 6.792 1.00 0.00 N ATOM 709 CA MET A 52 18.804 3.936 6.741 1.00 0.00 C ATOM 710 C MET A 52 18.125 3.898 5.368 1.00 0.00 C ATOM 711 O MET A 52 18.120 4.882 4.656 1.00 0.00 O ATOM 712 CB MET A 52 17.745 4.099 7.835 1.00 0.00 C ATOM 713 CG MET A 52 18.375 3.813 9.199 1.00 0.00 C ATOM 714 SD MET A 52 17.095 3.248 10.348 1.00 0.00 S ATOM 715 CE MET A 52 17.464 4.406 11.687 1.00 0.00 C ATOM 0 H MET A 52 19.303 6.009 6.722 1.00 0.00 H new ATOM 0 HA MET A 52 19.351 3.007 6.901 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.338 5.110 7.815 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.914 3.417 7.656 1.00 0.00 H new ATOM 0 HG2 MET A 52 19.151 3.054 9.101 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.855 4.712 9.586 1.00 0.00 H new ATOM 0 HE1 MET A 52 16.779 4.232 12.517 1.00 0.00 H new ATOM 0 HE2 MET A 52 18.489 4.257 12.025 1.00 0.00 H new ATOM 0 HE3 MET A 52 17.346 5.428 11.327 1.00 0.00 H new ATOM 725 N PRO A 53 17.568 2.760 5.040 1.00 0.00 N ATOM 726 CA PRO A 53 16.875 2.561 3.755 1.00 0.00 C ATOM 727 C PRO A 53 15.492 3.216 3.794 1.00 0.00 C ATOM 728 O PRO A 53 15.095 3.791 4.787 1.00 0.00 O ATOM 729 CB PRO A 53 16.762 1.040 3.638 1.00 0.00 C ATOM 730 CG PRO A 53 16.877 0.482 5.075 1.00 0.00 C ATOM 731 CD PRO A 53 17.576 1.568 5.915 1.00 0.00 C ATOM 0 HA PRO A 53 17.398 3.006 2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.812 0.755 3.186 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.551 0.640 3.002 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.892 0.252 5.481 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.450 -0.445 5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.044 1.755 6.848 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.592 1.275 6.180 1.00 0.00 H new ATOM 739 N ASP A 54 14.758 3.136 2.719 1.00 0.00 N ATOM 740 CA ASP A 54 13.405 3.760 2.697 1.00 0.00 C ATOM 741 C ASP A 54 12.338 2.669 2.593 1.00 0.00 C ATOM 742 O ASP A 54 12.639 1.499 2.480 1.00 0.00 O ATOM 743 CB ASP A 54 13.290 4.699 1.492 1.00 0.00 C ATOM 744 CG ASP A 54 14.665 5.284 1.158 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.461 4.574 0.567 1.00 0.00 O ATOM 746 OD2 ASP A 54 14.896 6.433 1.498 1.00 0.00 O ATOM 0 H ASP A 54 15.035 2.667 1.857 1.00 0.00 H new ATOM 0 HA ASP A 54 13.257 4.328 3.616 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.897 4.156 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.586 5.502 1.711 1.00 0.00 H new ATOM 751 N ASP A 55 11.090 3.050 2.623 1.00 0.00 N ATOM 752 CA ASP A 55 9.997 2.043 2.519 1.00 0.00 C ATOM 753 C ASP A 55 9.283 2.229 1.181 1.00 0.00 C ATOM 754 O ASP A 55 8.918 3.328 0.813 1.00 0.00 O ATOM 755 CB ASP A 55 9.004 2.248 3.666 1.00 0.00 C ATOM 756 CG ASP A 55 8.667 0.898 4.298 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.456 0.428 5.102 1.00 0.00 O ATOM 758 OD2 ASP A 55 7.623 0.356 3.971 1.00 0.00 O ATOM 0 H ASP A 55 10.780 4.017 2.715 1.00 0.00 H new ATOM 0 HA ASP A 55 10.410 1.036 2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.430 2.915 4.415 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.097 2.724 3.294 1.00 0.00 H new ATOM 763 N ARG A 56 9.089 1.173 0.439 1.00 0.00 N ATOM 764 CA ARG A 56 8.410 1.317 -0.879 1.00 0.00 C ATOM 765 C ARG A 56 7.137 0.462 -0.919 1.00 0.00 C ATOM 766 O ARG A 56 7.165 -0.721 -0.646 1.00 0.00 O ATOM 767 CB ARG A 56 9.361 0.872 -1.993 1.00 0.00 C ATOM 768 CG ARG A 56 10.746 1.482 -1.759 1.00 0.00 C ATOM 769 CD ARG A 56 11.459 1.662 -3.102 1.00 0.00 C ATOM 770 NE ARG A 56 12.750 0.916 -3.083 1.00 0.00 N ATOM 771 CZ ARG A 56 13.671 1.180 -3.969 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.349 1.319 -5.227 1.00 0.00 N ATOM 773 NH2 ARG A 56 14.917 1.302 -3.599 1.00 0.00 N ATOM 0 H ARG A 56 9.369 0.224 0.686 1.00 0.00 H new ATOM 0 HA ARG A 56 8.137 2.362 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.430 -0.216 -2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.974 1.185 -2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.651 2.443 -1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.334 0.836 -1.107 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.828 1.298 -3.913 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.641 2.720 -3.291 1.00 0.00 H new ATOM 0 HE ARG A 56 12.913 0.199 -2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.376 1.221 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.070 1.525 -5.918 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.171 1.191 -2.617 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.637 1.508 -4.292 1.00 0.00 H new ATOM 787 N CYS A 57 6.021 1.055 -1.264 1.00 0.00 N ATOM 788 CA CYS A 57 4.746 0.275 -1.327 1.00 0.00 C ATOM 789 C CYS A 57 4.866 -0.829 -2.376 1.00 0.00 C ATOM 790 O CYS A 57 5.762 -0.823 -3.199 1.00 0.00 O ATOM 791 CB CYS A 57 3.589 1.187 -1.735 1.00 0.00 C ATOM 792 SG CYS A 57 2.971 2.085 -0.295 1.00 0.00 S ATOM 0 H CYS A 57 5.937 2.043 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 57 4.558 -0.152 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.922 1.891 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.787 0.595 -2.176 1.00 0.00 H new ATOM 797 N THR A 58 3.953 -1.765 -2.359 1.00 0.00 N ATOM 798 CA THR A 58 3.990 -2.871 -3.356 1.00 0.00 C ATOM 799 C THR A 58 2.899 -2.651 -4.405 1.00 0.00 C ATOM 800 O THR A 58 2.463 -3.575 -5.063 1.00 0.00 O ATOM 801 CB THR A 58 3.752 -4.206 -2.645 1.00 0.00 C ATOM 802 OG1 THR A 58 2.355 -4.440 -2.540 1.00 0.00 O ATOM 803 CG2 THR A 58 4.370 -4.161 -1.247 1.00 0.00 C ATOM 0 H THR A 58 3.181 -1.809 -1.694 1.00 0.00 H new ATOM 0 HA THR A 58 4.964 -2.887 -3.844 1.00 0.00 H new ATOM 0 HB THR A 58 4.215 -5.010 -3.217 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.975 -4.559 -3.435 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.199 -5.112 -0.743 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.442 -3.981 -1.329 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.910 -3.358 -0.671 1.00 0.00 H new ATOM 811 N GLY A 59 2.455 -1.435 -4.571 1.00 0.00 N ATOM 812 CA GLY A 59 1.396 -1.159 -5.580 1.00 0.00 C ATOM 813 C GLY A 59 0.035 -1.557 -5.012 1.00 0.00 C ATOM 814 O GLY A 59 -0.864 -0.748 -4.904 1.00 0.00 O ATOM 0 H GLY A 59 2.781 -0.621 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.397 -0.101 -5.844 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.597 -1.716 -6.495 1.00 0.00 H new ATOM 818 N GLN A 60 -0.123 -2.797 -4.640 1.00 0.00 N ATOM 819 CA GLN A 60 -1.425 -3.246 -4.073 1.00 0.00 C ATOM 820 C GLN A 60 -1.488 -2.886 -2.587 1.00 0.00 C ATOM 821 O GLN A 60 -2.367 -3.320 -1.870 1.00 0.00 O ATOM 822 CB GLN A 60 -1.558 -4.762 -4.235 1.00 0.00 C ATOM 823 CG GLN A 60 -1.161 -5.160 -5.658 1.00 0.00 C ATOM 824 CD GLN A 60 -1.482 -6.638 -5.883 1.00 0.00 C ATOM 825 OE1 GLN A 60 -1.630 -7.076 -7.006 1.00 0.00 O ATOM 826 NE2 GLN A 60 -1.598 -7.433 -4.854 1.00 0.00 N ATOM 0 H GLN A 60 0.594 -3.519 -4.704 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.239 -2.751 -4.602 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.922 -5.273 -3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.583 -5.072 -4.032 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.697 -4.546 -6.382 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.097 -4.980 -5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.474 -7.067 -3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.813 -8.420 -4.994 1.00 0.00 H new ATOM 835 N SER A 61 -0.559 -2.096 -2.117 1.00 0.00 N ATOM 836 CA SER A 61 -0.570 -1.714 -0.677 1.00 0.00 C ATOM 837 C SER A 61 -1.026 -0.260 -0.533 1.00 0.00 C ATOM 838 O SER A 61 -0.291 0.663 -0.826 1.00 0.00 O ATOM 839 CB SER A 61 0.837 -1.864 -0.097 1.00 0.00 C ATOM 840 OG SER A 61 0.816 -2.839 0.937 1.00 0.00 O ATOM 0 H SER A 61 0.204 -1.701 -2.667 1.00 0.00 H new ATOM 0 HA SER A 61 -1.258 -2.365 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.536 -2.161 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.185 -0.908 0.295 1.00 0.00 H new ATOM 0 HG SER A 61 1.717 -2.939 1.310 1.00 0.00 H new ATOM 846 N ALA A 62 -2.230 -0.048 -0.077 1.00 0.00 N ATOM 847 CA ALA A 62 -2.728 1.345 0.095 1.00 0.00 C ATOM 848 C ALA A 62 -2.042 1.968 1.308 1.00 0.00 C ATOM 849 O ALA A 62 -1.892 3.170 1.404 1.00 0.00 O ATOM 850 CB ALA A 62 -4.242 1.319 0.321 1.00 0.00 C ATOM 0 H ALA A 62 -2.890 -0.780 0.184 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.507 1.932 -0.797 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.609 2.338 0.447 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.730 0.861 -0.539 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.466 0.739 1.216 1.00 0.00 H new ATOM 856 N ASP A 63 -1.617 1.153 2.233 1.00 0.00 N ATOM 857 CA ASP A 63 -0.931 1.687 3.440 1.00 0.00 C ATOM 858 C ASP A 63 0.558 1.364 3.343 1.00 0.00 C ATOM 859 O ASP A 63 1.015 0.784 2.378 1.00 0.00 O ATOM 860 CB ASP A 63 -1.514 1.031 4.693 1.00 0.00 C ATOM 861 CG ASP A 63 -2.933 1.551 4.930 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.067 2.586 5.561 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.863 0.904 4.476 1.00 0.00 O ATOM 0 H ASP A 63 -1.716 0.138 2.204 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.075 2.766 3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.528 -0.053 4.576 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.886 1.250 5.557 1.00 0.00 H new ATOM 868 N CYS A 64 1.323 1.732 4.330 1.00 0.00 N ATOM 869 CA CYS A 64 2.780 1.438 4.281 1.00 0.00 C ATOM 870 C CYS A 64 3.222 0.803 5.596 1.00 0.00 C ATOM 871 O CYS A 64 3.283 1.459 6.616 1.00 0.00 O ATOM 872 CB CYS A 64 3.548 2.730 4.020 1.00 0.00 C ATOM 873 SG CYS A 64 5.322 2.386 3.992 1.00 0.00 S ATOM 0 H CYS A 64 1.004 2.222 5.166 1.00 0.00 H new ATOM 0 HA CYS A 64 2.988 0.737 3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.237 3.164 3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.322 3.462 4.795 1.00 0.00 H new ATOM 878 N PRO A 65 3.505 -0.472 5.524 1.00 0.00 N ATOM 879 CA PRO A 65 3.933 -1.257 6.684 1.00 0.00 C ATOM 880 C PRO A 65 5.427 -1.055 6.954 1.00 0.00 C ATOM 881 O PRO A 65 6.017 -0.077 6.539 1.00 0.00 O ATOM 882 CB PRO A 65 3.646 -2.696 6.255 1.00 0.00 C ATOM 883 CG PRO A 65 3.602 -2.708 4.712 1.00 0.00 C ATOM 884 CD PRO A 65 3.421 -1.252 4.268 1.00 0.00 C ATOM 0 HA PRO A 65 3.424 -0.976 7.606 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.420 -3.370 6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.699 -3.040 6.670 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.521 -3.127 4.301 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.781 -3.328 4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.195 -0.953 3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.462 -1.104 3.771 1.00 0.00 H new ATOM 892 N ARG A 66 6.043 -1.974 7.648 1.00 0.00 N ATOM 893 CA ARG A 66 7.498 -1.837 7.946 1.00 0.00 C ATOM 894 C ARG A 66 8.313 -2.350 6.756 1.00 0.00 C ATOM 895 O ARG A 66 7.779 -2.641 5.705 1.00 0.00 O ATOM 896 CB ARG A 66 7.840 -2.657 9.191 1.00 0.00 C ATOM 897 CG ARG A 66 7.087 -2.093 10.398 1.00 0.00 C ATOM 898 CD ARG A 66 7.890 -0.943 11.008 1.00 0.00 C ATOM 899 NE ARG A 66 8.679 -1.450 12.167 1.00 0.00 N ATOM 900 CZ ARG A 66 9.980 -1.512 12.094 1.00 0.00 C ATOM 901 NH1 ARG A 66 10.678 -0.420 11.936 1.00 0.00 N ATOM 902 NH2 ARG A 66 10.583 -2.665 12.181 1.00 0.00 N ATOM 0 H ARG A 66 5.601 -2.814 8.022 1.00 0.00 H new ATOM 0 HA ARG A 66 7.737 -0.788 8.124 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.570 -3.702 9.037 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.914 -2.629 9.374 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.101 -1.741 10.093 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.930 -2.875 11.141 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.557 -0.514 10.260 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.219 -0.147 11.331 1.00 0.00 H new ATOM 0 HE ARG A 66 8.201 -1.749 13.017 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.206 0.482 11.870 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.695 -0.469 11.879 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.037 -3.518 12.306 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.600 -2.714 12.124 1.00 0.00 H new ATOM 916 N TYR A 67 9.604 -2.462 6.912 1.00 0.00 N ATOM 917 CA TYR A 67 10.450 -2.955 5.789 1.00 0.00 C ATOM 918 C TYR A 67 11.006 -4.338 6.135 1.00 0.00 C ATOM 919 O TYR A 67 12.202 -4.554 6.133 1.00 0.00 O ATOM 920 CB TYR A 67 11.608 -1.982 5.559 1.00 0.00 C ATOM 921 CG TYR A 67 12.118 -2.133 4.145 1.00 0.00 C ATOM 922 CD1 TYR A 67 11.261 -1.899 3.063 1.00 0.00 C ATOM 923 CD2 TYR A 67 13.447 -2.509 3.917 1.00 0.00 C ATOM 924 CE1 TYR A 67 11.733 -2.039 1.752 1.00 0.00 C ATOM 925 CE2 TYR A 67 13.919 -2.650 2.606 1.00 0.00 C ATOM 926 CZ TYR A 67 13.061 -2.416 1.524 1.00 0.00 C ATOM 927 OH TYR A 67 13.527 -2.555 0.232 1.00 0.00 O ATOM 0 H TYR A 67 10.109 -2.233 7.768 1.00 0.00 H new ATOM 0 HA TYR A 67 9.847 -3.024 4.884 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.276 -0.958 5.730 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.410 -2.180 6.270 1.00 0.00 H new ATOM 0 HD1 TYR A 67 10.235 -1.610 3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 67 14.108 -2.690 4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 67 11.072 -1.856 0.917 1.00 0.00 H new ATOM 0 HE2 TYR A 67 14.944 -2.939 2.429 1.00 0.00 H new ATOM 0 HH TYR A 67 14.470 -2.821 0.251 1.00 0.00 H new ATOM 937 N HIS A 68 10.148 -5.276 6.431 1.00 0.00 N ATOM 938 CA HIS A 68 10.627 -6.644 6.776 1.00 0.00 C ATOM 939 C HIS A 68 11.483 -7.187 5.629 1.00 0.00 C ATOM 940 O HIS A 68 10.925 -7.466 4.580 1.00 0.00 O ATOM 941 CB HIS A 68 9.426 -7.566 6.995 1.00 0.00 C ATOM 942 CG HIS A 68 9.903 -8.984 7.157 1.00 0.00 C ATOM 943 ND1 HIS A 68 11.218 -9.292 7.466 1.00 0.00 N ATOM 944 CD2 HIS A 68 9.251 -10.189 7.054 1.00 0.00 C ATOM 945 CE1 HIS A 68 11.316 -10.632 7.539 1.00 0.00 C ATOM 946 NE2 HIS A 68 10.146 -11.227 7.295 1.00 0.00 N ATOM 947 OXT HIS A 68 12.681 -7.315 5.819 1.00 0.00 O ATOM 0 H HIS A 68 9.136 -5.154 6.449 1.00 0.00 H new ATOM 0 HA HIS A 68 11.223 -6.601 7.688 1.00 0.00 H new ATOM 0 HB2 HIS A 68 8.872 -7.254 7.880 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.742 -7.496 6.150 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.204 -10.312 6.821 1.00 0.00 H new ATOM 0 HE1 HIS A 68 12.229 -11.161 7.767 1.00 0.00 H new ATOM 0 HE2 HIS A 68 9.950 -12.228 7.287 1.00 0.00 H new TER 955 HIS A 68