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 58 THR OG1 : rot -93:sc= 0.304 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0.282 USER MOD Single : A 1 GLY N :NH3+ -124:sc= 0.101 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 150:sc= -0.0318 (180deg=-0.396) 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= -4.38! C(o=-4.4!,f=-15!) USER MOD Single : A 18 THR OG1 : rot -43:sc= 0.973 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc=-0.00677 K(o=-0.0068,f=-0.93) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -117:sc= 0.22 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -120:sc=-0.00282 (180deg=-0.00914) USER MOD Single : A 60 GLN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.403 X(o=-0.4,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.676 -11.917 5.696 1.00 0.00 N ATOM 2 CA GLY A 1 -8.128 -10.548 5.478 1.00 0.00 C ATOM 3 C GLY A 1 -9.022 -9.524 6.178 1.00 0.00 C ATOM 4 O GLY A 1 -9.835 -9.865 7.015 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.946 -12.519 6.127 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.500 -11.865 6.329 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.966 -12.324 4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.112 -10.485 5.867 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.075 -10.331 4.411 1.00 0.00 H new ATOM 10 N LYS A 2 -8.880 -8.272 5.842 1.00 0.00 N ATOM 11 CA LYS A 2 -9.723 -7.228 6.488 1.00 0.00 C ATOM 12 C LYS A 2 -10.971 -6.979 5.639 1.00 0.00 C ATOM 13 O LYS A 2 -11.044 -7.376 4.493 1.00 0.00 O ATOM 14 CB LYS A 2 -8.922 -5.930 6.610 1.00 0.00 C ATOM 15 CG LYS A 2 -8.417 -5.774 8.046 1.00 0.00 C ATOM 16 CD LYS A 2 -6.894 -5.633 8.040 1.00 0.00 C ATOM 17 CE LYS A 2 -6.502 -4.284 8.646 1.00 0.00 C ATOM 18 NZ LYS A 2 -6.925 -4.240 10.075 1.00 0.00 N ATOM 0 H LYS A 2 -8.217 -7.927 5.148 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.022 -7.566 7.480 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.081 -5.943 5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.546 -5.078 6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.872 -4.899 8.509 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.710 -6.638 8.642 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.441 -6.445 8.610 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.515 -5.709 7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.424 -4.138 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.973 -3.473 8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.275 -3.631 10.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.890 -3.858 10.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.906 -5.201 10.472 1.00 0.00 H new ATOM 32 N GLU A 3 -11.953 -6.322 6.192 1.00 0.00 N ATOM 33 CA GLU A 3 -13.196 -6.044 5.420 1.00 0.00 C ATOM 34 C GLU A 3 -13.455 -4.540 5.404 1.00 0.00 C ATOM 35 O GLU A 3 -14.508 -4.086 5.002 1.00 0.00 O ATOM 36 CB GLU A 3 -14.377 -6.757 6.078 1.00 0.00 C ATOM 37 CG GLU A 3 -14.044 -8.240 6.261 1.00 0.00 C ATOM 38 CD GLU A 3 -14.821 -9.067 5.234 1.00 0.00 C ATOM 39 OE1 GLU A 3 -15.865 -8.609 4.800 1.00 0.00 O ATOM 40 OE2 GLU A 3 -14.357 -10.144 4.898 1.00 0.00 O ATOM 0 H GLU A 3 -11.948 -5.965 7.147 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.079 -6.406 4.398 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.598 -6.302 7.043 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.270 -6.648 5.462 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.973 -8.401 6.138 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.301 -8.560 7.271 1.00 0.00 H new ATOM 47 N CYS A 4 -12.504 -3.759 5.837 1.00 0.00 N ATOM 48 CA CYS A 4 -12.709 -2.286 5.838 1.00 0.00 C ATOM 49 C CYS A 4 -11.666 -1.620 4.942 1.00 0.00 C ATOM 50 O CYS A 4 -10.504 -1.976 4.942 1.00 0.00 O ATOM 51 CB CYS A 4 -12.591 -1.744 7.265 1.00 0.00 C ATOM 52 SG CYS A 4 -13.962 -2.367 8.275 1.00 0.00 S ATOM 0 H CYS A 4 -11.600 -4.076 6.188 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.705 -2.063 5.455 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.639 -2.047 7.701 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.603 -0.654 7.252 1.00 0.00 H new ATOM 57 N ASP A 5 -12.083 -0.655 4.174 1.00 0.00 N ATOM 58 CA ASP A 5 -11.141 0.048 3.260 1.00 0.00 C ATOM 59 C ASP A 5 -11.030 1.517 3.677 1.00 0.00 C ATOM 60 O ASP A 5 -10.173 2.241 3.214 1.00 0.00 O ATOM 61 CB ASP A 5 -11.670 -0.041 1.826 1.00 0.00 C ATOM 62 CG ASP A 5 -10.497 -0.211 0.860 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.528 0.518 1.001 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.586 -1.068 -0.004 1.00 0.00 O ATOM 0 H ASP A 5 -13.046 -0.319 4.140 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.157 -0.418 3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.357 -0.882 1.732 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.232 0.859 1.578 1.00 0.00 H new ATOM 69 N CYS A 6 -11.894 1.960 4.550 1.00 0.00 N ATOM 70 CA CYS A 6 -11.842 3.377 5.000 1.00 0.00 C ATOM 71 C CYS A 6 -11.748 3.417 6.527 1.00 0.00 C ATOM 72 O CYS A 6 -12.031 2.446 7.200 1.00 0.00 O ATOM 73 CB CYS A 6 -13.115 4.097 4.551 1.00 0.00 C ATOM 74 SG CYS A 6 -14.558 3.099 4.997 1.00 0.00 S ATOM 0 H CYS A 6 -12.635 1.399 4.971 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.972 3.869 4.566 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.177 5.078 5.023 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.092 4.262 3.474 1.00 0.00 H new ATOM 79 N SER A 7 -11.352 4.531 7.079 1.00 0.00 N ATOM 80 CA SER A 7 -11.241 4.625 8.562 1.00 0.00 C ATOM 81 C SER A 7 -12.287 5.607 9.094 1.00 0.00 C ATOM 82 O SER A 7 -12.790 5.460 10.190 1.00 0.00 O ATOM 83 CB SER A 7 -9.844 5.116 8.940 1.00 0.00 C ATOM 84 OG SER A 7 -9.100 4.037 9.490 1.00 0.00 O ATOM 0 H SER A 7 -11.101 5.378 6.569 1.00 0.00 H new ATOM 0 HA SER A 7 -11.412 3.641 8.999 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.335 5.513 8.061 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.915 5.929 9.662 1.00 0.00 H new ATOM 0 HG SER A 7 -8.203 4.348 9.732 1.00 0.00 H new ATOM 90 N SER A 8 -12.620 6.611 8.327 1.00 0.00 N ATOM 91 CA SER A 8 -13.631 7.599 8.796 1.00 0.00 C ATOM 92 C SER A 8 -14.896 7.485 7.938 1.00 0.00 C ATOM 93 O SER A 8 -14.821 7.185 6.763 1.00 0.00 O ATOM 94 CB SER A 8 -13.059 9.012 8.673 1.00 0.00 C ATOM 95 OG SER A 8 -12.170 9.254 9.756 1.00 0.00 O ATOM 0 H SER A 8 -12.236 6.788 7.399 1.00 0.00 H new ATOM 0 HA SER A 8 -13.879 7.396 9.838 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.534 9.123 7.724 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.866 9.745 8.678 1.00 0.00 H new ATOM 0 HG SER A 8 -11.800 10.158 9.680 1.00 0.00 H new ATOM 101 N PRO A 9 -16.024 7.733 8.556 1.00 0.00 N ATOM 102 CA PRO A 9 -17.330 7.673 7.879 1.00 0.00 C ATOM 103 C PRO A 9 -17.543 8.936 7.040 1.00 0.00 C ATOM 104 O PRO A 9 -18.370 8.973 6.151 1.00 0.00 O ATOM 105 CB PRO A 9 -18.331 7.604 9.035 1.00 0.00 C ATOM 106 CG PRO A 9 -17.610 8.194 10.270 1.00 0.00 C ATOM 107 CD PRO A 9 -16.099 8.098 9.986 1.00 0.00 C ATOM 0 HA PRO A 9 -17.427 6.831 7.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.232 8.171 8.803 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.641 6.575 9.220 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.908 9.229 10.435 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.871 7.640 11.172 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.595 9.044 10.183 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.622 7.346 10.615 1.00 0.00 H new ATOM 115 N GLU A 10 -16.796 9.970 7.318 1.00 0.00 N ATOM 116 CA GLU A 10 -16.943 11.233 6.541 1.00 0.00 C ATOM 117 C GLU A 10 -16.128 11.133 5.248 1.00 0.00 C ATOM 118 O GLU A 10 -15.986 12.091 4.515 1.00 0.00 O ATOM 119 CB GLU A 10 -16.426 12.403 7.379 1.00 0.00 C ATOM 120 CG GLU A 10 -17.160 13.684 6.981 1.00 0.00 C ATOM 121 CD GLU A 10 -18.453 13.800 7.788 1.00 0.00 C ATOM 122 OE1 GLU A 10 -19.063 12.774 8.045 1.00 0.00 O ATOM 123 OE2 GLU A 10 -18.812 14.912 8.139 1.00 0.00 O ATOM 0 H GLU A 10 -16.088 9.994 8.052 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.993 11.393 6.297 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.578 12.199 8.439 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.353 12.525 7.229 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.526 14.551 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.384 13.671 5.914 1.00 0.00 H new ATOM 130 N ASN A 11 -15.592 9.977 4.966 1.00 0.00 N ATOM 131 CA ASN A 11 -14.786 9.805 3.725 1.00 0.00 C ATOM 132 C ASN A 11 -15.726 9.541 2.544 1.00 0.00 C ATOM 133 O ASN A 11 -16.709 8.842 2.687 1.00 0.00 O ATOM 134 CB ASN A 11 -13.846 8.611 3.907 1.00 0.00 C ATOM 135 CG ASN A 11 -12.942 8.469 2.682 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.331 7.888 1.689 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.741 8.977 2.712 1.00 0.00 N ATOM 0 H ASN A 11 -15.678 9.141 5.544 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.204 10.706 3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.240 8.747 4.803 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.426 7.699 4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.129 8.886 1.901 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.414 9.465 3.546 1.00 0.00 H new ATOM 144 N PRO A 12 -15.395 10.104 1.408 1.00 0.00 N ATOM 145 CA PRO A 12 -16.196 9.936 0.183 1.00 0.00 C ATOM 146 C PRO A 12 -15.931 8.559 -0.427 1.00 0.00 C ATOM 147 O PRO A 12 -16.804 7.947 -1.012 1.00 0.00 O ATOM 148 CB PRO A 12 -15.690 11.051 -0.734 1.00 0.00 C ATOM 149 CG PRO A 12 -14.276 11.425 -0.228 1.00 0.00 C ATOM 150 CD PRO A 12 -14.195 10.952 1.236 1.00 0.00 C ATOM 0 HA PRO A 12 -17.271 9.995 0.354 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.655 10.716 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.355 11.914 -0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.508 10.945 -0.834 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.111 12.500 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.280 10.390 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.200 11.794 1.928 1.00 0.00 H new ATOM 158 N CYS A 13 -14.731 8.068 -0.289 1.00 0.00 N ATOM 159 CA CYS A 13 -14.399 6.733 -0.851 1.00 0.00 C ATOM 160 C CYS A 13 -14.671 5.661 0.205 1.00 0.00 C ATOM 161 O CYS A 13 -14.067 4.609 0.205 1.00 0.00 O ATOM 162 CB CYS A 13 -12.920 6.703 -1.234 1.00 0.00 C ATOM 163 SG CYS A 13 -12.731 7.275 -2.942 1.00 0.00 S ATOM 0 H CYS A 13 -13.964 8.538 0.192 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.010 6.541 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.345 7.338 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.527 5.692 -1.132 1.00 0.00 H new ATOM 168 N CYS A 14 -15.573 5.924 1.112 1.00 0.00 N ATOM 169 CA CYS A 14 -15.874 4.920 2.171 1.00 0.00 C ATOM 170 C CYS A 14 -17.343 4.501 2.089 1.00 0.00 C ATOM 171 O CYS A 14 -18.190 5.247 1.637 1.00 0.00 O ATOM 172 CB CYS A 14 -15.597 5.536 3.544 1.00 0.00 C ATOM 173 SG CYS A 14 -16.113 4.379 4.836 1.00 0.00 S ATOM 0 H CYS A 14 -16.113 6.788 1.165 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.243 4.043 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.536 5.763 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.135 6.478 3.648 1.00 0.00 H new ATOM 178 N ASP A 15 -17.651 3.311 2.528 1.00 0.00 N ATOM 179 CA ASP A 15 -19.063 2.836 2.485 1.00 0.00 C ATOM 180 C ASP A 15 -19.449 2.280 3.858 1.00 0.00 C ATOM 181 O ASP A 15 -19.127 1.157 4.198 1.00 0.00 O ATOM 182 CB ASP A 15 -19.204 1.737 1.428 1.00 0.00 C ATOM 183 CG ASP A 15 -20.679 1.575 1.056 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.517 1.952 1.858 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.945 1.077 -0.025 1.00 0.00 O ATOM 0 H ASP A 15 -16.983 2.645 2.916 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.720 3.667 2.228 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.620 1.991 0.543 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.809 0.796 1.811 1.00 0.00 H new ATOM 190 N ALA A 16 -20.132 3.061 4.652 1.00 0.00 N ATOM 191 CA ALA A 16 -20.538 2.586 6.006 1.00 0.00 C ATOM 192 C ALA A 16 -21.220 1.221 5.889 1.00 0.00 C ATOM 193 O ALA A 16 -21.205 0.429 6.811 1.00 0.00 O ATOM 194 CB ALA A 16 -21.515 3.589 6.623 1.00 0.00 C ATOM 0 H ALA A 16 -20.427 4.010 4.420 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.655 2.497 6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.814 3.244 7.613 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -21.032 4.562 6.708 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.397 3.676 5.988 1.00 0.00 H new ATOM 200 N ALA A 17 -21.819 0.939 4.765 1.00 0.00 N ATOM 201 CA ALA A 17 -22.502 -0.374 4.595 1.00 0.00 C ATOM 202 C ALA A 17 -21.548 -1.499 5.001 1.00 0.00 C ATOM 203 O ALA A 17 -21.810 -2.249 5.919 1.00 0.00 O ATOM 204 CB ALA A 17 -22.909 -0.553 3.131 1.00 0.00 C ATOM 0 H ALA A 17 -21.865 1.561 3.958 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.391 -0.406 5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.409 -1.514 3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.588 0.249 2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.021 -0.522 2.500 1.00 0.00 H new ATOM 210 N THR A 18 -20.439 -1.621 4.323 1.00 0.00 N ATOM 211 CA THR A 18 -19.469 -2.695 4.673 1.00 0.00 C ATOM 212 C THR A 18 -18.130 -2.060 5.048 1.00 0.00 C ATOM 213 O THR A 18 -17.082 -2.628 4.823 1.00 0.00 O ATOM 214 CB THR A 18 -19.281 -3.624 3.469 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.256 -4.565 3.757 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.892 -2.801 2.240 1.00 0.00 C ATOM 0 H THR A 18 -20.164 -1.024 3.543 1.00 0.00 H new ATOM 0 HA THR A 18 -19.847 -3.272 5.517 1.00 0.00 H new ATOM 0 HB THR A 18 -20.213 -4.151 3.267 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.505 -4.108 4.191 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.759 -3.464 1.385 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.680 -2.080 2.021 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.960 -2.271 2.437 1.00 0.00 H new ATOM 224 N CYS A 19 -18.165 -0.881 5.614 1.00 0.00 N ATOM 225 CA CYS A 19 -16.905 -0.188 6.014 1.00 0.00 C ATOM 226 C CYS A 19 -15.859 -0.323 4.903 1.00 0.00 C ATOM 227 O CYS A 19 -14.672 -0.258 5.148 1.00 0.00 O ATOM 228 CB CYS A 19 -16.370 -0.778 7.330 1.00 0.00 C ATOM 229 SG CYS A 19 -15.558 -2.370 7.032 1.00 0.00 S ATOM 0 H CYS A 19 -19.021 -0.365 5.818 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.116 0.870 6.170 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.664 -0.083 7.786 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.190 -0.908 8.036 1.00 0.00 H new ATOM 234 N LYS A 20 -16.287 -0.500 3.682 1.00 0.00 N ATOM 235 CA LYS A 20 -15.304 -0.629 2.566 1.00 0.00 C ATOM 236 C LYS A 20 -15.428 0.571 1.627 1.00 0.00 C ATOM 237 O LYS A 20 -16.104 1.537 1.922 1.00 0.00 O ATOM 238 CB LYS A 20 -15.566 -1.916 1.783 1.00 0.00 C ATOM 239 CG LYS A 20 -14.993 -3.111 2.552 1.00 0.00 C ATOM 240 CD LYS A 20 -14.301 -4.065 1.576 1.00 0.00 C ATOM 241 CE LYS A 20 -13.578 -5.159 2.362 1.00 0.00 C ATOM 242 NZ LYS A 20 -13.036 -6.177 1.417 1.00 0.00 N ATOM 0 H LYS A 20 -17.268 -0.561 3.409 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.298 -0.662 2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.637 -2.049 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.108 -1.853 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.283 -2.766 3.304 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.791 -3.632 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.034 -4.510 0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.591 -3.517 0.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.768 -4.725 2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.265 -5.630 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.544 -6.921 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.817 -6.599 0.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.368 -5.722 0.763 1.00 0.00 H new ATOM 256 N LEU A 21 -14.774 0.522 0.496 1.00 0.00 N ATOM 257 CA LEU A 21 -14.849 1.662 -0.460 1.00 0.00 C ATOM 258 C LEU A 21 -16.294 1.864 -0.912 1.00 0.00 C ATOM 259 O LEU A 21 -17.069 0.932 -0.994 1.00 0.00 O ATOM 260 CB LEU A 21 -13.987 1.365 -1.688 1.00 0.00 C ATOM 261 CG LEU A 21 -12.562 1.865 -1.453 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.622 1.204 -2.458 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.517 3.380 -1.642 1.00 0.00 C ATOM 0 H LEU A 21 -14.191 -0.259 0.194 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.488 2.562 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.978 0.293 -1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.412 1.849 -2.568 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.251 1.614 -0.439 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.605 1.559 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.654 0.122 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.935 1.458 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.501 3.738 -1.475 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.827 3.629 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.191 3.856 -0.930 1.00 0.00 H new ATOM 275 N ARG A 22 -16.657 3.079 -1.210 1.00 0.00 N ATOM 276 CA ARG A 22 -18.049 3.351 -1.662 1.00 0.00 C ATOM 277 C ARG A 22 -18.120 3.317 -3.196 1.00 0.00 C ATOM 278 O ARG A 22 -18.924 2.598 -3.753 1.00 0.00 O ATOM 279 CB ARG A 22 -18.497 4.724 -1.156 1.00 0.00 C ATOM 280 CG ARG A 22 -19.819 4.582 -0.398 1.00 0.00 C ATOM 281 CD ARG A 22 -20.986 4.698 -1.381 1.00 0.00 C ATOM 282 NE ARG A 22 -22.176 3.993 -0.826 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.363 4.245 -1.303 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.651 3.931 -2.538 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.263 4.813 -0.549 1.00 0.00 N ATOM 0 H ARG A 22 -16.049 3.897 -1.160 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.710 2.584 -1.258 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.735 5.149 -0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.618 5.411 -1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.855 3.621 0.114 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.896 5.354 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.222 5.747 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.710 4.266 -2.343 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.062 3.314 -0.074 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.947 3.489 -3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.580 4.128 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.039 5.060 0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.191 5.010 -0.923 1.00 0.00 H new ATOM 299 N PRO A 23 -17.284 4.100 -3.839 1.00 0.00 N ATOM 300 CA PRO A 23 -17.248 4.174 -5.310 1.00 0.00 C ATOM 301 C PRO A 23 -16.435 3.012 -5.890 1.00 0.00 C ATOM 302 O PRO A 23 -16.095 2.071 -5.199 1.00 0.00 O ATOM 303 CB PRO A 23 -16.554 5.511 -5.584 1.00 0.00 C ATOM 304 CG PRO A 23 -15.734 5.848 -4.315 1.00 0.00 C ATOM 305 CD PRO A 23 -16.305 4.984 -3.173 1.00 0.00 C ATOM 0 HA PRO A 23 -18.237 4.107 -5.764 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.906 5.440 -6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.285 6.292 -5.792 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.677 5.634 -4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.813 6.908 -4.074 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.522 4.409 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.780 5.599 -2.408 1.00 0.00 H new ATOM 313 N GLY A 24 -16.123 3.072 -7.156 1.00 0.00 N ATOM 314 CA GLY A 24 -15.333 1.975 -7.786 1.00 0.00 C ATOM 315 C GLY A 24 -13.840 2.286 -7.667 1.00 0.00 C ATOM 316 O GLY A 24 -13.054 1.945 -8.528 1.00 0.00 O ATOM 0 H GLY A 24 -16.381 3.834 -7.782 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.557 1.026 -7.299 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.610 1.869 -8.835 1.00 0.00 H new ATOM 320 N ALA A 25 -13.444 2.936 -6.608 1.00 0.00 N ATOM 321 CA ALA A 25 -12.004 3.273 -6.433 1.00 0.00 C ATOM 322 C ALA A 25 -11.278 2.097 -5.773 1.00 0.00 C ATOM 323 O ALA A 25 -11.882 1.275 -5.113 1.00 0.00 O ATOM 324 CB ALA A 25 -11.885 4.509 -5.542 1.00 0.00 C ATOM 0 H ALA A 25 -14.057 3.249 -5.855 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.554 3.474 -7.405 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.833 4.762 -5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.403 5.346 -6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.334 4.302 -4.571 1.00 0.00 H new ATOM 330 N GLN A 26 -9.985 2.011 -5.940 1.00 0.00 N ATOM 331 CA GLN A 26 -9.227 0.889 -5.314 1.00 0.00 C ATOM 332 C GLN A 26 -9.134 1.124 -3.807 1.00 0.00 C ATOM 333 O GLN A 26 -9.154 0.198 -3.021 1.00 0.00 O ATOM 334 CB GLN A 26 -7.819 0.823 -5.910 1.00 0.00 C ATOM 335 CG GLN A 26 -7.619 -0.528 -6.602 1.00 0.00 C ATOM 336 CD GLN A 26 -7.616 -0.331 -8.118 1.00 0.00 C ATOM 337 OE1 GLN A 26 -8.648 -0.408 -8.755 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.491 -0.077 -8.728 1.00 0.00 N ATOM 0 H GLN A 26 -9.422 2.667 -6.481 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.742 -0.052 -5.507 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.677 1.634 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.074 0.955 -5.125 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.679 -0.977 -6.281 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.415 -1.216 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.625 -0.012 -8.194 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.478 0.057 -9.739 1.00 0.00 H new ATOM 347 N CYS A 27 -9.039 2.361 -3.398 1.00 0.00 N ATOM 348 CA CYS A 27 -8.959 2.669 -1.944 1.00 0.00 C ATOM 349 C CYS A 27 -9.532 4.069 -1.705 1.00 0.00 C ATOM 350 O CYS A 27 -9.743 4.832 -2.627 1.00 0.00 O ATOM 351 CB CYS A 27 -7.485 2.562 -1.476 1.00 0.00 C ATOM 352 SG CYS A 27 -6.912 4.073 -0.637 1.00 0.00 S ATOM 0 H CYS A 27 -9.013 3.174 -4.013 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.544 1.955 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.382 1.713 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.847 2.363 -2.337 1.00 0.00 H new ATOM 357 N GLY A 28 -9.768 4.414 -0.473 1.00 0.00 N ATOM 358 CA GLY A 28 -10.306 5.765 -0.169 1.00 0.00 C ATOM 359 C GLY A 28 -9.201 6.601 0.462 1.00 0.00 C ATOM 360 O GLY A 28 -9.095 7.789 0.232 1.00 0.00 O ATOM 0 H GLY A 28 -9.611 3.817 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.667 6.242 -1.080 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.156 5.689 0.509 1.00 0.00 H new ATOM 364 N GLU A 29 -8.374 5.988 1.257 1.00 0.00 N ATOM 365 CA GLU A 29 -7.273 6.745 1.903 1.00 0.00 C ATOM 366 C GLU A 29 -6.062 5.824 2.095 1.00 0.00 C ATOM 367 O GLU A 29 -6.204 4.635 2.300 1.00 0.00 O ATOM 368 CB GLU A 29 -7.766 7.271 3.251 1.00 0.00 C ATOM 369 CG GLU A 29 -7.750 6.146 4.289 1.00 0.00 C ATOM 370 CD GLU A 29 -6.484 6.253 5.141 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.572 6.950 4.727 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.449 5.638 6.194 1.00 0.00 O ATOM 0 H GLU A 29 -8.413 4.995 1.487 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.972 7.585 1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.132 8.093 3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.776 7.668 3.148 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.634 6.210 4.923 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.785 5.177 3.791 1.00 0.00 H new ATOM 379 N GLY A 30 -4.871 6.360 2.037 1.00 0.00 N ATOM 380 CA GLY A 30 -3.665 5.502 2.220 1.00 0.00 C ATOM 381 C GLY A 30 -2.427 6.217 1.668 1.00 0.00 C ATOM 382 O GLY A 30 -2.515 7.039 0.777 1.00 0.00 O ATOM 0 H GLY A 30 -4.682 7.349 1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.525 5.278 3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.804 4.550 1.708 1.00 0.00 H new ATOM 386 N LEU A 31 -1.273 5.906 2.196 1.00 0.00 N ATOM 387 CA LEU A 31 -0.022 6.560 1.713 1.00 0.00 C ATOM 388 C LEU A 31 0.080 6.428 0.194 1.00 0.00 C ATOM 389 O LEU A 31 0.556 7.317 -0.484 1.00 0.00 O ATOM 390 CB LEU A 31 1.190 5.875 2.350 1.00 0.00 C ATOM 391 CG LEU A 31 1.890 6.838 3.308 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.453 8.025 2.525 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.888 7.340 4.350 1.00 0.00 C ATOM 0 H LEU A 31 -1.143 5.225 2.944 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.044 7.614 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.872 4.981 2.887 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.884 5.551 1.575 1.00 0.00 H new ATOM 0 HG LEU A 31 2.706 6.319 3.810 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.952 8.710 3.211 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.169 7.666 1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.640 8.546 2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.387 8.027 5.033 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.070 7.857 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.492 6.494 4.911 1.00 0.00 H new ATOM 405 N CYS A 32 -0.342 5.317 -0.346 1.00 0.00 N ATOM 406 CA CYS A 32 -0.243 5.128 -1.820 1.00 0.00 C ATOM 407 C CYS A 32 -1.637 5.064 -2.449 1.00 0.00 C ATOM 408 O CYS A 32 -1.985 4.108 -3.115 1.00 0.00 O ATOM 409 CB CYS A 32 0.514 3.832 -2.107 1.00 0.00 C ATOM 410 SG CYS A 32 2.268 4.084 -1.749 1.00 0.00 S ATOM 0 H CYS A 32 -0.749 4.536 0.168 1.00 0.00 H new ATOM 0 HA CYS A 32 0.291 5.974 -2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.118 3.021 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.380 3.541 -3.149 1.00 0.00 H new ATOM 415 N CYS A 33 -2.430 6.080 -2.258 1.00 0.00 N ATOM 416 CA CYS A 33 -3.791 6.087 -2.859 1.00 0.00 C ATOM 417 C CYS A 33 -3.982 7.389 -3.641 1.00 0.00 C ATOM 418 O CYS A 33 -4.447 8.380 -3.114 1.00 0.00 O ATOM 419 CB CYS A 33 -4.843 5.986 -1.753 1.00 0.00 C ATOM 420 SG CYS A 33 -4.987 4.262 -1.221 1.00 0.00 S ATOM 0 H CYS A 33 -2.194 6.907 -1.710 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.903 5.236 -3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.562 6.617 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.805 6.348 -2.116 1.00 0.00 H new ATOM 425 N GLU A 34 -3.622 7.393 -4.896 1.00 0.00 N ATOM 426 CA GLU A 34 -3.774 8.625 -5.715 1.00 0.00 C ATOM 427 C GLU A 34 -5.121 8.580 -6.426 1.00 0.00 C ATOM 428 O GLU A 34 -5.404 7.676 -7.187 1.00 0.00 O ATOM 429 CB GLU A 34 -2.650 8.694 -6.751 1.00 0.00 C ATOM 430 CG GLU A 34 -1.336 9.053 -6.055 1.00 0.00 C ATOM 431 CD GLU A 34 -0.172 8.860 -7.029 1.00 0.00 C ATOM 432 OE1 GLU A 34 -0.215 9.446 -8.098 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.745 8.129 -6.689 1.00 0.00 O ATOM 0 H GLU A 34 -3.228 6.592 -5.389 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.723 9.505 -5.073 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.553 7.736 -7.262 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.887 9.439 -7.511 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.366 10.086 -5.708 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.195 8.426 -5.175 1.00 0.00 H new ATOM 440 N GLN A 35 -5.961 9.539 -6.175 1.00 0.00 N ATOM 441 CA GLN A 35 -7.292 9.539 -6.829 1.00 0.00 C ATOM 442 C GLN A 35 -8.121 8.390 -6.259 1.00 0.00 C ATOM 443 O GLN A 35 -8.933 7.796 -6.940 1.00 0.00 O ATOM 444 CB GLN A 35 -7.123 9.356 -8.338 1.00 0.00 C ATOM 445 CG GLN A 35 -5.995 10.259 -8.842 1.00 0.00 C ATOM 446 CD GLN A 35 -5.724 9.960 -10.317 1.00 0.00 C ATOM 447 OE1 GLN A 35 -5.780 8.823 -10.740 1.00 0.00 O ATOM 448 NE2 GLN A 35 -5.429 10.941 -11.126 1.00 0.00 N ATOM 0 H GLN A 35 -5.783 10.322 -5.546 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.797 10.486 -6.642 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.897 8.314 -8.565 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.054 9.599 -8.850 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -6.269 11.306 -8.717 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -5.092 10.094 -8.254 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.381 11.897 -10.773 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.246 10.752 -12.111 1.00 0.00 H new ATOM 457 N CYS A 36 -7.912 8.067 -5.011 1.00 0.00 N ATOM 458 CA CYS A 36 -8.679 6.953 -4.391 1.00 0.00 C ATOM 459 C CYS A 36 -8.315 5.641 -5.090 1.00 0.00 C ATOM 460 O CYS A 36 -9.075 4.693 -5.087 1.00 0.00 O ATOM 461 CB CYS A 36 -10.177 7.211 -4.548 1.00 0.00 C ATOM 462 SG CYS A 36 -10.831 7.958 -3.035 1.00 0.00 S ATOM 0 H CYS A 36 -7.242 8.528 -4.395 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.433 6.888 -3.331 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.355 7.871 -5.397 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.697 6.276 -4.757 1.00 0.00 H new ATOM 467 N LYS A 37 -7.159 5.580 -5.693 1.00 0.00 N ATOM 468 CA LYS A 37 -6.750 4.329 -6.394 1.00 0.00 C ATOM 469 C LYS A 37 -5.354 3.916 -5.932 1.00 0.00 C ATOM 470 O LYS A 37 -4.579 4.724 -5.459 1.00 0.00 O ATOM 471 CB LYS A 37 -6.738 4.575 -7.905 1.00 0.00 C ATOM 472 CG LYS A 37 -7.994 3.965 -8.533 1.00 0.00 C ATOM 473 CD LYS A 37 -8.374 4.755 -9.786 1.00 0.00 C ATOM 474 CE LYS A 37 -9.866 4.570 -10.078 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.034 3.904 -11.400 1.00 0.00 N ATOM 0 H LYS A 37 -6.481 6.341 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.457 3.533 -6.160 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.700 5.645 -8.109 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.846 4.133 -8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.815 2.921 -8.789 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.816 3.981 -7.817 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.149 5.812 -9.644 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.782 4.415 -10.636 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.329 3.970 -9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.370 5.536 -10.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.047 3.778 -11.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.606 4.493 -12.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.566 2.975 -11.383 1.00 0.00 H new ATOM 489 N PHE A 38 -5.022 2.660 -6.068 1.00 0.00 N ATOM 490 CA PHE A 38 -3.672 2.197 -5.639 1.00 0.00 C ATOM 491 C PHE A 38 -2.619 2.805 -6.565 1.00 0.00 C ATOM 492 O PHE A 38 -2.737 2.752 -7.773 1.00 0.00 O ATOM 493 CB PHE A 38 -3.588 0.670 -5.732 1.00 0.00 C ATOM 494 CG PHE A 38 -4.384 0.014 -4.622 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.929 0.778 -3.580 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.570 -1.374 -4.637 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.656 0.151 -2.560 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.298 -1.997 -3.618 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.841 -1.235 -2.579 1.00 0.00 C ATOM 0 H PHE A 38 -5.627 1.936 -6.457 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.497 2.508 -4.609 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.966 0.340 -6.700 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.546 0.355 -5.672 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.788 1.849 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.150 -1.965 -5.438 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.075 0.739 -1.757 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.441 -3.067 -3.634 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.403 -1.716 -1.792 1.00 0.00 H new ATOM 509 N SER A 39 -1.588 3.376 -6.011 1.00 0.00 N ATOM 510 CA SER A 39 -0.527 3.979 -6.866 1.00 0.00 C ATOM 511 C SER A 39 0.237 2.852 -7.576 1.00 0.00 C ATOM 512 O SER A 39 -0.356 1.917 -8.076 1.00 0.00 O ATOM 513 CB SER A 39 0.429 4.792 -5.991 1.00 0.00 C ATOM 514 OG SER A 39 -0.321 5.693 -5.188 1.00 0.00 O ATOM 0 H SER A 39 -1.433 3.452 -5.006 1.00 0.00 H new ATOM 0 HA SER A 39 -0.973 4.639 -7.609 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.017 4.126 -5.359 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.133 5.343 -6.615 1.00 0.00 H new ATOM 0 HG SER A 39 -0.088 6.615 -5.426 1.00 0.00 H new ATOM 520 N ARG A 40 1.541 2.924 -7.630 1.00 0.00 N ATOM 521 CA ARG A 40 2.308 1.845 -8.313 1.00 0.00 C ATOM 522 C ARG A 40 3.215 1.141 -7.301 1.00 0.00 C ATOM 523 O ARG A 40 3.312 1.536 -6.157 1.00 0.00 O ATOM 524 CB ARG A 40 3.160 2.451 -9.430 1.00 0.00 C ATOM 525 CG ARG A 40 2.500 2.179 -10.783 1.00 0.00 C ATOM 526 CD ARG A 40 2.777 3.349 -11.728 1.00 0.00 C ATOM 527 NE ARG A 40 3.337 2.832 -13.009 1.00 0.00 N ATOM 528 CZ ARG A 40 4.567 2.395 -13.055 1.00 0.00 C ATOM 529 NH1 ARG A 40 5.561 3.231 -12.940 1.00 0.00 N ATOM 530 NH2 ARG A 40 4.800 1.120 -13.217 1.00 0.00 N ATOM 0 H ARG A 40 2.103 3.677 -7.234 1.00 0.00 H new ATOM 0 HA ARG A 40 1.613 1.122 -8.740 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.269 3.525 -9.276 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.162 2.023 -9.410 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.887 1.253 -11.209 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.426 2.046 -10.656 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.857 3.902 -11.918 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.478 4.045 -11.267 1.00 0.00 H new ATOM 0 HE ARG A 40 2.760 2.819 -13.850 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.378 4.227 -12.814 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.521 2.889 -12.976 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.022 0.467 -13.307 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.760 0.778 -13.253 1.00 0.00 H new ATOM 544 N ALA A 41 3.876 0.096 -7.716 1.00 0.00 N ATOM 545 CA ALA A 41 4.775 -0.641 -6.784 1.00 0.00 C ATOM 546 C ALA A 41 6.060 0.162 -6.568 1.00 0.00 C ATOM 547 O ALA A 41 6.432 0.988 -7.377 1.00 0.00 O ATOM 548 CB ALA A 41 5.119 -2.006 -7.380 1.00 0.00 C ATOM 0 H ALA A 41 3.832 -0.280 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 41 4.271 -0.779 -5.828 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.777 -2.545 -6.698 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.204 -2.579 -7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.622 -1.869 -8.337 1.00 0.00 H new ATOM 554 N GLY A 42 6.736 -0.073 -5.478 1.00 0.00 N ATOM 555 CA GLY A 42 7.993 0.677 -5.200 1.00 0.00 C ATOM 556 C GLY A 42 7.651 2.125 -4.875 1.00 0.00 C ATOM 557 O GLY A 42 8.469 3.011 -5.017 1.00 0.00 O ATOM 0 H GLY A 42 6.472 -0.754 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.526 0.221 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.656 0.633 -6.064 1.00 0.00 H new ATOM 561 N LYS A 43 6.457 2.374 -4.421 1.00 0.00 N ATOM 562 CA LYS A 43 6.091 3.770 -4.071 1.00 0.00 C ATOM 563 C LYS A 43 6.790 4.108 -2.778 1.00 0.00 C ATOM 564 O LYS A 43 6.451 3.576 -1.748 1.00 0.00 O ATOM 565 CB LYS A 43 4.586 3.889 -3.845 1.00 0.00 C ATOM 566 CG LYS A 43 4.206 5.358 -3.615 1.00 0.00 C ATOM 567 CD LYS A 43 4.698 5.831 -2.243 1.00 0.00 C ATOM 568 CE LYS A 43 3.878 7.043 -1.798 1.00 0.00 C ATOM 569 NZ LYS A 43 4.596 8.293 -2.178 1.00 0.00 N ATOM 0 H LYS A 43 5.725 1.678 -4.278 1.00 0.00 H new ATOM 0 HA LYS A 43 6.381 4.441 -4.880 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.048 3.496 -4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.290 3.289 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.641 5.979 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.124 5.474 -3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.603 5.027 -1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.755 6.092 -2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.893 7.020 -2.264 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.721 7.014 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.040 9.118 -1.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.526 8.314 -1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.723 8.320 -3.210 1.00 0.00 H new ATOM 583 N ILE A 44 7.747 4.983 -2.803 1.00 0.00 N ATOM 584 CA ILE A 44 8.432 5.317 -1.537 1.00 0.00 C ATOM 585 C ILE A 44 7.409 5.950 -0.582 1.00 0.00 C ATOM 586 O ILE A 44 7.375 7.150 -0.389 1.00 0.00 O ATOM 587 CB ILE A 44 9.577 6.293 -1.807 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.180 6.753 -0.475 1.00 0.00 C ATOM 589 CG2 ILE A 44 9.051 7.505 -2.577 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.733 5.542 0.282 1.00 0.00 C ATOM 0 H ILE A 44 8.080 5.474 -3.633 1.00 0.00 H new ATOM 0 HA ILE A 44 8.848 4.416 -1.087 1.00 0.00 H new ATOM 0 HB ILE A 44 10.344 5.795 -2.401 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.975 7.477 -0.654 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.421 7.255 0.126 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.870 8.198 -2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.625 7.177 -3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.282 8.005 -1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.162 5.870 1.229 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.927 4.834 0.474 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.505 5.059 -0.318 1.00 0.00 H new ATOM 602 N CYS A 45 6.573 5.140 0.009 1.00 0.00 N ATOM 603 CA CYS A 45 5.536 5.658 0.950 1.00 0.00 C ATOM 604 C CYS A 45 6.207 6.018 2.262 1.00 0.00 C ATOM 605 O CYS A 45 5.696 6.786 3.054 1.00 0.00 O ATOM 606 CB CYS A 45 4.502 4.566 1.204 1.00 0.00 C ATOM 607 SG CYS A 45 5.352 3.021 1.623 1.00 0.00 S ATOM 0 H CYS A 45 6.564 4.128 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 45 5.049 6.535 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.837 4.861 2.016 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.881 4.424 0.319 1.00 0.00 H new ATOM 612 N ARG A 46 7.356 5.468 2.489 1.00 0.00 N ATOM 613 CA ARG A 46 8.095 5.767 3.747 1.00 0.00 C ATOM 614 C ARG A 46 9.467 6.339 3.398 1.00 0.00 C ATOM 615 O ARG A 46 10.374 5.619 3.030 1.00 0.00 O ATOM 616 CB ARG A 46 8.269 4.485 4.560 1.00 0.00 C ATOM 617 CG ARG A 46 8.559 4.846 6.018 1.00 0.00 C ATOM 618 CD ARG A 46 7.505 4.203 6.920 1.00 0.00 C ATOM 619 NE ARG A 46 7.694 4.676 8.320 1.00 0.00 N ATOM 620 CZ ARG A 46 8.280 3.905 9.195 1.00 0.00 C ATOM 621 NH1 ARG A 46 9.467 3.423 8.949 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.677 3.618 10.316 1.00 0.00 N ATOM 0 H ARG A 46 7.824 4.819 1.857 1.00 0.00 H new ATOM 0 HA ARG A 46 7.533 6.491 4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.368 3.876 4.497 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.086 3.890 4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.554 4.500 6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.550 5.929 6.145 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.505 4.460 6.570 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.588 3.117 6.877 1.00 0.00 H new ATOM 0 HE ARG A 46 7.366 5.602 8.595 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.937 3.649 8.073 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.925 2.821 9.633 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.749 3.996 10.507 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.133 3.016 11.001 1.00 0.00 H new ATOM 636 N ILE A 47 9.628 7.628 3.508 1.00 0.00 N ATOM 637 CA ILE A 47 10.946 8.235 3.180 1.00 0.00 C ATOM 638 C ILE A 47 11.910 8.012 4.337 1.00 0.00 C ATOM 639 O ILE A 47 11.511 7.829 5.471 1.00 0.00 O ATOM 640 CB ILE A 47 10.791 9.740 2.960 1.00 0.00 C ATOM 641 CG1 ILE A 47 10.042 10.345 4.146 1.00 0.00 C ATOM 642 CG2 ILE A 47 10.016 9.997 1.671 1.00 0.00 C ATOM 643 CD1 ILE A 47 10.196 11.867 4.124 1.00 0.00 C ATOM 0 H ILE A 47 8.907 8.284 3.809 1.00 0.00 H new ATOM 0 HA ILE A 47 11.330 7.769 2.273 1.00 0.00 H new ATOM 0 HB ILE A 47 11.775 10.201 2.877 1.00 0.00 H new ATOM 0 HG12 ILE A 47 8.987 10.075 4.100 1.00 0.00 H new ATOM 0 HG13 ILE A 47 10.433 9.943 5.080 1.00 0.00 H new ATOM 0 HG21 ILE A 47 9.908 11.071 1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.556 9.564 0.829 1.00 0.00 H new ATOM 0 HG23 ILE A 47 9.029 9.540 1.743 1.00 0.00 H new ATOM 0 HD11 ILE A 47 9.662 12.299 4.970 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.252 12.127 4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 47 9.784 12.261 3.195 1.00 0.00 H new ATOM 655 N ALA A 48 13.177 8.044 4.060 1.00 0.00 N ATOM 656 CA ALA A 48 14.179 7.855 5.135 1.00 0.00 C ATOM 657 C ALA A 48 14.855 9.199 5.394 1.00 0.00 C ATOM 658 O ALA A 48 15.977 9.270 5.854 1.00 0.00 O ATOM 659 CB ALA A 48 15.213 6.827 4.684 1.00 0.00 C ATOM 0 H ALA A 48 13.564 8.194 3.128 1.00 0.00 H new ATOM 0 HA ALA A 48 13.703 7.497 6.048 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.952 6.685 5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.717 5.879 4.476 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.709 7.182 3.781 1.00 0.00 H new ATOM 665 N ARG A 49 14.170 10.269 5.089 1.00 0.00 N ATOM 666 CA ARG A 49 14.755 11.619 5.300 1.00 0.00 C ATOM 667 C ARG A 49 14.740 11.962 6.790 1.00 0.00 C ATOM 668 O ARG A 49 13.986 12.804 7.235 1.00 0.00 O ATOM 669 CB ARG A 49 13.935 12.658 4.532 1.00 0.00 C ATOM 670 CG ARG A 49 14.807 13.287 3.444 1.00 0.00 C ATOM 671 CD ARG A 49 14.033 13.318 2.125 1.00 0.00 C ATOM 672 NE ARG A 49 13.717 14.729 1.770 1.00 0.00 N ATOM 673 CZ ARG A 49 13.919 15.157 0.554 1.00 0.00 C ATOM 674 NH1 ARG A 49 13.143 14.754 -0.416 1.00 0.00 N ATOM 675 NH2 ARG A 49 14.895 15.986 0.306 1.00 0.00 N ATOM 0 H ARG A 49 13.227 10.263 4.701 1.00 0.00 H new ATOM 0 HA ARG A 49 15.783 11.624 4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.059 12.189 4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.572 13.428 5.213 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.095 14.298 3.733 1.00 0.00 H new ATOM 0 HG3 ARG A 49 15.727 12.715 3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.623 12.856 1.334 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.114 12.740 2.216 1.00 0.00 H new ATOM 0 HE ARG A 49 13.343 15.361 2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.380 14.105 -0.223 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.300 15.088 -1.367 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.502 16.301 1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.052 16.320 -0.645 1.00 0.00 H new ATOM 689 N GLY A 50 15.565 11.317 7.569 1.00 0.00 N ATOM 690 CA GLY A 50 15.590 11.614 9.027 1.00 0.00 C ATOM 691 C GLY A 50 16.060 10.378 9.796 1.00 0.00 C ATOM 692 O GLY A 50 17.006 9.718 9.414 1.00 0.00 O ATOM 0 H GLY A 50 16.220 10.600 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 50 16.257 12.453 9.226 1.00 0.00 H new ATOM 0 HA3 GLY A 50 14.597 11.909 9.365 1.00 0.00 H new ATOM 696 N ASP A 51 15.407 10.063 10.881 1.00 0.00 N ATOM 697 CA ASP A 51 15.815 8.874 11.680 1.00 0.00 C ATOM 698 C ASP A 51 14.890 7.699 11.359 1.00 0.00 C ATOM 699 O ASP A 51 14.284 7.115 12.235 1.00 0.00 O ATOM 700 CB ASP A 51 15.719 9.209 13.170 1.00 0.00 C ATOM 701 CG ASP A 51 14.292 9.650 13.501 1.00 0.00 C ATOM 702 OD1 ASP A 51 13.426 9.465 12.663 1.00 0.00 O ATOM 703 OD2 ASP A 51 14.090 10.165 14.589 1.00 0.00 O ATOM 0 H ASP A 51 14.608 10.579 11.249 1.00 0.00 H new ATOM 0 HA ASP A 51 16.841 8.603 11.432 1.00 0.00 H new ATOM 0 HB2 ASP A 51 15.990 8.339 13.768 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.424 10.001 13.422 1.00 0.00 H new ATOM 708 N MET A 52 14.778 7.347 10.108 1.00 0.00 N ATOM 709 CA MET A 52 13.896 6.209 9.729 1.00 0.00 C ATOM 710 C MET A 52 14.384 5.609 8.409 1.00 0.00 C ATOM 711 O MET A 52 14.996 6.290 7.610 1.00 0.00 O ATOM 712 CB MET A 52 12.459 6.708 9.558 1.00 0.00 C ATOM 713 CG MET A 52 12.456 7.973 8.697 1.00 0.00 C ATOM 714 SD MET A 52 11.477 9.256 9.516 1.00 0.00 S ATOM 715 CE MET A 52 9.846 8.562 9.151 1.00 0.00 C ATOM 0 H MET A 52 15.260 7.799 9.331 1.00 0.00 H new ATOM 0 HA MET A 52 13.926 5.450 10.511 1.00 0.00 H new ATOM 0 HB2 MET A 52 11.848 5.936 9.090 1.00 0.00 H new ATOM 0 HB3 MET A 52 12.017 6.918 10.532 1.00 0.00 H new ATOM 0 HG2 MET A 52 13.477 8.323 8.542 1.00 0.00 H new ATOM 0 HG3 MET A 52 12.040 7.755 7.713 1.00 0.00 H new ATOM 0 HE1 MET A 52 9.269 9.278 8.566 1.00 0.00 H new ATOM 0 HE2 MET A 52 9.962 7.639 8.583 1.00 0.00 H new ATOM 0 HE3 MET A 52 9.323 8.351 10.084 1.00 0.00 H new ATOM 725 N PRO A 53 14.097 4.348 8.221 1.00 0.00 N ATOM 726 CA PRO A 53 14.492 3.619 7.004 1.00 0.00 C ATOM 727 C PRO A 53 13.549 3.974 5.850 1.00 0.00 C ATOM 728 O PRO A 53 12.662 4.791 5.993 1.00 0.00 O ATOM 729 CB PRO A 53 14.348 2.148 7.403 1.00 0.00 C ATOM 730 CG PRO A 53 13.358 2.115 8.592 1.00 0.00 C ATOM 731 CD PRO A 53 13.353 3.530 9.200 1.00 0.00 C ATOM 0 HA PRO A 53 15.498 3.860 6.661 1.00 0.00 H new ATOM 0 HB2 PRO A 53 13.974 1.554 6.569 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.312 1.726 7.688 1.00 0.00 H new ATOM 0 HG2 PRO A 53 12.360 1.834 8.257 1.00 0.00 H new ATOM 0 HG3 PRO A 53 13.666 1.376 9.332 1.00 0.00 H new ATOM 0 HD2 PRO A 53 12.337 3.900 9.338 1.00 0.00 H new ATOM 0 HD3 PRO A 53 13.834 3.545 10.178 1.00 0.00 H new ATOM 739 N ASP A 54 13.733 3.368 4.708 1.00 0.00 N ATOM 740 CA ASP A 54 12.842 3.679 3.551 1.00 0.00 C ATOM 741 C ASP A 54 11.893 2.509 3.298 1.00 0.00 C ATOM 742 O ASP A 54 12.253 1.358 3.444 1.00 0.00 O ATOM 743 CB ASP A 54 13.677 3.922 2.289 1.00 0.00 C ATOM 744 CG ASP A 54 15.030 3.217 2.411 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.765 3.543 3.328 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.305 2.360 1.587 1.00 0.00 O ATOM 0 H ASP A 54 14.458 2.674 4.526 1.00 0.00 H new ATOM 0 HA ASP A 54 12.270 4.576 3.787 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.143 3.553 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.827 4.992 2.143 1.00 0.00 H new ATOM 751 N ASP A 55 10.683 2.798 2.908 1.00 0.00 N ATOM 752 CA ASP A 55 9.703 1.710 2.631 1.00 0.00 C ATOM 753 C ASP A 55 8.935 2.050 1.352 1.00 0.00 C ATOM 754 O ASP A 55 8.603 3.194 1.105 1.00 0.00 O ATOM 755 CB ASP A 55 8.726 1.585 3.801 1.00 0.00 C ATOM 756 CG ASP A 55 8.192 0.153 3.867 1.00 0.00 C ATOM 757 OD1 ASP A 55 8.854 -0.678 4.468 1.00 0.00 O ATOM 758 OD2 ASP A 55 7.132 -0.089 3.314 1.00 0.00 O ATOM 0 H ASP A 55 10.329 3.744 2.769 1.00 0.00 H new ATOM 0 HA ASP A 55 10.228 0.763 2.506 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.226 1.842 4.735 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.901 2.287 3.677 1.00 0.00 H new ATOM 763 N ARG A 56 8.659 1.078 0.526 1.00 0.00 N ATOM 764 CA ARG A 56 7.930 1.380 -0.731 1.00 0.00 C ATOM 765 C ARG A 56 6.651 0.541 -0.827 1.00 0.00 C ATOM 766 O ARG A 56 6.596 -0.582 -0.366 1.00 0.00 O ATOM 767 CB ARG A 56 8.831 1.068 -1.923 1.00 0.00 C ATOM 768 CG ARG A 56 10.039 2.007 -1.916 1.00 0.00 C ATOM 769 CD ARG A 56 11.097 1.489 -2.892 1.00 0.00 C ATOM 770 NE ARG A 56 12.450 1.899 -2.421 1.00 0.00 N ATOM 771 CZ ARG A 56 13.497 1.192 -2.744 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.473 0.432 -3.804 1.00 0.00 N ATOM 773 NH2 ARG A 56 14.572 1.246 -2.006 1.00 0.00 N ATOM 0 H ARG A 56 8.905 0.098 0.668 1.00 0.00 H new ATOM 0 HA ARG A 56 7.657 2.435 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.164 0.031 -1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.274 1.184 -2.853 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.731 3.014 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.457 2.071 -0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.039 0.403 -2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.912 1.886 -3.890 1.00 0.00 H new ATOM 0 HE ARG A 56 12.557 2.734 -1.845 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.634 0.390 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.293 -0.120 -4.054 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.593 1.841 -1.178 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.392 0.693 -2.258 1.00 0.00 H new ATOM 787 N CYS A 57 5.622 1.080 -1.432 1.00 0.00 N ATOM 788 CA CYS A 57 4.346 0.311 -1.567 1.00 0.00 C ATOM 789 C CYS A 57 4.525 -0.801 -2.598 1.00 0.00 C ATOM 790 O CYS A 57 5.401 -0.749 -3.440 1.00 0.00 O ATOM 791 CB CYS A 57 3.217 1.231 -2.036 1.00 0.00 C ATOM 792 SG CYS A 57 2.828 2.429 -0.739 1.00 0.00 S ATOM 0 H CYS A 57 5.610 2.016 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 57 4.093 -0.111 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.513 1.751 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.332 0.642 -2.278 1.00 0.00 H new ATOM 797 N THR A 58 3.690 -1.803 -2.538 1.00 0.00 N ATOM 798 CA THR A 58 3.794 -2.928 -3.507 1.00 0.00 C ATOM 799 C THR A 58 2.870 -2.670 -4.700 1.00 0.00 C ATOM 800 O THR A 58 2.716 -3.505 -5.570 1.00 0.00 O ATOM 801 CB THR A 58 3.387 -4.229 -2.812 1.00 0.00 C ATOM 802 OG1 THR A 58 1.977 -4.386 -2.894 1.00 0.00 O ATOM 803 CG2 THR A 58 3.812 -4.175 -1.343 1.00 0.00 C ATOM 0 H THR A 58 2.937 -1.890 -1.855 1.00 0.00 H new ATOM 0 HA THR A 58 4.821 -3.009 -3.863 1.00 0.00 H new ATOM 0 HB THR A 58 3.875 -5.073 -3.300 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.559 -4.009 -2.092 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.523 -5.101 -0.846 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.893 -4.053 -1.281 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.323 -3.333 -0.853 1.00 0.00 H new ATOM 811 N GLY A 59 2.253 -1.520 -4.751 1.00 0.00 N ATOM 812 CA GLY A 59 1.341 -1.215 -5.890 1.00 0.00 C ATOM 813 C GLY A 59 -0.072 -1.689 -5.549 1.00 0.00 C ATOM 814 O GLY A 59 -1.051 -1.074 -5.923 1.00 0.00 O ATOM 0 H GLY A 59 2.341 -0.780 -4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.339 -0.144 -6.092 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.694 -1.709 -6.795 1.00 0.00 H new ATOM 818 N GLN A 60 -0.188 -2.776 -4.839 1.00 0.00 N ATOM 819 CA GLN A 60 -1.536 -3.287 -4.471 1.00 0.00 C ATOM 820 C GLN A 60 -1.874 -2.844 -3.045 1.00 0.00 C ATOM 821 O GLN A 60 -2.968 -3.059 -2.562 1.00 0.00 O ATOM 822 CB GLN A 60 -1.539 -4.814 -4.544 1.00 0.00 C ATOM 823 CG GLN A 60 -0.728 -5.270 -5.758 1.00 0.00 C ATOM 824 CD GLN A 60 -0.827 -6.790 -5.893 1.00 0.00 C ATOM 825 OE1 GLN A 60 0.169 -7.460 -6.084 1.00 0.00 O ATOM 826 NE2 GLN A 60 -1.993 -7.367 -5.801 1.00 0.00 N ATOM 0 H GLN A 60 0.595 -3.333 -4.497 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.279 -2.889 -5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -1.114 -5.233 -3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.562 -5.183 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.103 -4.788 -6.661 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.314 -4.971 -5.646 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.829 -6.805 -5.641 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.069 -8.380 -5.889 1.00 0.00 H new ATOM 835 N SER A 61 -0.943 -2.229 -2.365 1.00 0.00 N ATOM 836 CA SER A 61 -1.218 -1.778 -0.971 1.00 0.00 C ATOM 837 C SER A 61 -1.538 -0.281 -0.970 1.00 0.00 C ATOM 838 O SER A 61 -0.956 0.488 -1.710 1.00 0.00 O ATOM 839 CB SER A 61 0.011 -2.037 -0.098 1.00 0.00 C ATOM 840 OG SER A 61 0.531 -3.328 -0.392 1.00 0.00 O ATOM 0 H SER A 61 -0.007 -2.020 -2.714 1.00 0.00 H new ATOM 0 HA SER A 61 -2.069 -2.331 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.769 -1.276 -0.282 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.257 -1.971 0.957 1.00 0.00 H new ATOM 0 HG SER A 61 1.320 -3.497 0.164 1.00 0.00 H new ATOM 846 N ALA A 62 -2.458 0.140 -0.144 1.00 0.00 N ATOM 847 CA ALA A 62 -2.814 1.586 -0.097 1.00 0.00 C ATOM 848 C ALA A 62 -2.013 2.270 1.014 1.00 0.00 C ATOM 849 O ALA A 62 -1.361 3.273 0.795 1.00 0.00 O ATOM 850 CB ALA A 62 -4.310 1.735 0.187 1.00 0.00 C ATOM 0 H ALA A 62 -2.978 -0.456 0.500 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.579 2.050 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.570 2.793 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.881 1.246 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.546 1.272 1.145 1.00 0.00 H new ATOM 856 N ASP A 63 -2.050 1.734 2.203 1.00 0.00 N ATOM 857 CA ASP A 63 -1.285 2.354 3.321 1.00 0.00 C ATOM 858 C ASP A 63 0.183 1.953 3.204 1.00 0.00 C ATOM 859 O ASP A 63 0.584 1.305 2.258 1.00 0.00 O ATOM 860 CB ASP A 63 -1.845 1.862 4.659 1.00 0.00 C ATOM 861 CG ASP A 63 -3.277 2.371 4.831 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.464 3.576 4.810 1.00 0.00 O ATOM 863 OD2 ASP A 63 -4.163 1.545 4.983 1.00 0.00 O ATOM 0 H ASP A 63 -2.576 0.895 2.448 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.375 3.439 3.271 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.828 0.773 4.694 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.221 2.217 5.479 1.00 0.00 H new ATOM 868 N CYS A 64 0.995 2.337 4.149 1.00 0.00 N ATOM 869 CA CYS A 64 2.437 1.976 4.071 1.00 0.00 C ATOM 870 C CYS A 64 2.886 1.354 5.391 1.00 0.00 C ATOM 871 O CYS A 64 2.760 1.957 6.439 1.00 0.00 O ATOM 872 CB CYS A 64 3.254 3.228 3.761 1.00 0.00 C ATOM 873 SG CYS A 64 4.996 2.785 3.594 1.00 0.00 S ATOM 0 H CYS A 64 0.724 2.882 4.967 1.00 0.00 H new ATOM 0 HA CYS A 64 2.592 1.247 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.896 3.690 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.129 3.963 4.557 1.00 0.00 H new ATOM 878 N PRO A 65 3.384 0.147 5.293 1.00 0.00 N ATOM 879 CA PRO A 65 3.849 -0.613 6.456 1.00 0.00 C ATOM 880 C PRO A 65 5.260 -0.178 6.869 1.00 0.00 C ATOM 881 O PRO A 65 5.791 0.797 6.375 1.00 0.00 O ATOM 882 CB PRO A 65 3.856 -2.054 5.948 1.00 0.00 C ATOM 883 CG PRO A 65 3.945 -1.991 4.409 1.00 0.00 C ATOM 884 CD PRO A 65 3.529 -0.572 4.007 1.00 0.00 C ATOM 0 HA PRO A 65 3.224 -0.468 7.337 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.702 -2.604 6.361 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.952 -2.577 6.261 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.958 -2.209 4.070 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.289 -2.732 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.280 -0.103 3.372 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.594 -0.576 3.446 1.00 0.00 H new ATOM 892 N ARG A 66 5.867 -0.901 7.772 1.00 0.00 N ATOM 893 CA ARG A 66 7.242 -0.542 8.221 1.00 0.00 C ATOM 894 C ARG A 66 8.243 -1.531 7.620 1.00 0.00 C ATOM 895 O ARG A 66 7.964 -2.190 6.637 1.00 0.00 O ATOM 896 CB ARG A 66 7.318 -0.614 9.748 1.00 0.00 C ATOM 897 CG ARG A 66 6.056 -0.001 10.356 1.00 0.00 C ATOM 898 CD ARG A 66 5.899 -0.487 11.799 1.00 0.00 C ATOM 899 NE ARG A 66 7.159 -0.227 12.550 1.00 0.00 N ATOM 900 CZ ARG A 66 7.178 0.665 13.501 1.00 0.00 C ATOM 901 NH1 ARG A 66 6.206 0.713 14.371 1.00 0.00 N ATOM 902 NH2 ARG A 66 8.168 1.512 13.583 1.00 0.00 N ATOM 0 H ARG A 66 5.468 -1.727 8.219 1.00 0.00 H new ATOM 0 HA ARG A 66 7.479 0.470 7.892 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.421 -1.651 10.068 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.200 -0.082 10.103 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.119 1.087 10.332 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.182 -0.283 9.769 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.065 0.026 12.278 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.668 -1.552 11.812 1.00 0.00 H new ATOM 0 HE ARG A 66 8.006 -0.746 12.320 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.431 0.053 14.307 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.221 1.411 15.115 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.927 1.476 12.903 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.182 2.209 14.327 1.00 0.00 H new ATOM 916 N TYR A 67 9.403 -1.645 8.205 1.00 0.00 N ATOM 917 CA TYR A 67 10.417 -2.596 7.669 1.00 0.00 C ATOM 918 C TYR A 67 10.758 -3.634 8.738 1.00 0.00 C ATOM 919 O TYR A 67 11.748 -3.521 9.435 1.00 0.00 O ATOM 920 CB TYR A 67 11.682 -1.830 7.282 1.00 0.00 C ATOM 921 CG TYR A 67 12.733 -2.805 6.810 1.00 0.00 C ATOM 922 CD1 TYR A 67 12.622 -3.395 5.545 1.00 0.00 C ATOM 923 CD2 TYR A 67 13.820 -3.120 7.635 1.00 0.00 C ATOM 924 CE1 TYR A 67 13.595 -4.300 5.106 1.00 0.00 C ATOM 925 CE2 TYR A 67 14.794 -4.024 7.196 1.00 0.00 C ATOM 926 CZ TYR A 67 14.682 -4.613 5.931 1.00 0.00 C ATOM 927 OH TYR A 67 15.642 -5.505 5.497 1.00 0.00 O ATOM 0 H TYR A 67 9.693 -1.121 9.031 1.00 0.00 H new ATOM 0 HA TYR A 67 10.013 -3.098 6.790 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.458 -1.110 6.495 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.053 -1.263 8.136 1.00 0.00 H new ATOM 0 HD1 TYR A 67 11.785 -3.151 4.908 1.00 0.00 H new ATOM 0 HD2 TYR A 67 13.907 -2.665 8.611 1.00 0.00 H new ATOM 0 HE1 TYR A 67 13.507 -4.757 4.131 1.00 0.00 H new ATOM 0 HE2 TYR A 67 15.632 -4.267 7.833 1.00 0.00 H new ATOM 0 HH TYR A 67 16.328 -5.610 6.189 1.00 0.00 H new ATOM 937 N HIS A 68 9.945 -4.646 8.877 1.00 0.00 N ATOM 938 CA HIS A 68 10.223 -5.690 9.901 1.00 0.00 C ATOM 939 C HIS A 68 11.184 -6.730 9.322 1.00 0.00 C ATOM 940 O HIS A 68 11.472 -7.693 10.014 1.00 0.00 O ATOM 941 CB HIS A 68 8.914 -6.373 10.301 1.00 0.00 C ATOM 942 CG HIS A 68 9.086 -7.050 11.633 1.00 0.00 C ATOM 943 ND1 HIS A 68 8.164 -7.961 12.123 1.00 0.00 N ATOM 944 CD2 HIS A 68 10.065 -6.956 12.589 1.00 0.00 C ATOM 945 CE1 HIS A 68 8.604 -8.375 13.325 1.00 0.00 C ATOM 946 NE2 HIS A 68 9.759 -7.793 13.658 1.00 0.00 N ATOM 947 OXT HIS A 68 11.616 -6.546 8.195 1.00 0.00 O ATOM 0 H HIS A 68 9.100 -4.794 8.325 1.00 0.00 H new ATOM 0 HA HIS A 68 10.675 -5.227 10.778 1.00 0.00 H new ATOM 0 HB2 HIS A 68 8.111 -5.638 10.356 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.627 -7.103 9.545 1.00 0.00 H new ATOM 0 HD2 HIS A 68 10.941 -6.328 12.522 1.00 0.00 H new ATOM 0 HE1 HIS A 68 8.086 -9.091 13.946 1.00 0.00 H new ATOM 0 HE2 HIS A 68 10.300 -7.932 14.511 1.00 0.00 H new TER 955 HIS A 68