USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 416 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 71:sc= 0.0931 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 35 GLN : amide:sc= 0.0383 K(o=1.4,f=-0.14!) USER MOD Set 2.2: A 37 LYS NZ :NH3+ -175:sc= 1.33 (180deg=1.21) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.57! C(o=-1.6!,f=-8.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.947 USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.0256) USER MOD Single : A 26 GLN : amide:sc= -1.32 K(o=-1.3,f=-5.9!) USER MOD Single : A 39 SER OG : rot 180:sc= -1.07 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.627! C(o=-0.63!,f=-8.3!) USER MOD Single : A 60 GLN : amide:sc= -0.203 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -13.260 -3.667 1.654 1.00 0.00 N ATOM 46 CA CYS A 4 -13.007 -2.205 1.506 1.00 0.00 C ATOM 47 C CYS A 4 -11.528 -1.991 1.174 1.00 0.00 C ATOM 48 O CYS A 4 -10.692 -1.882 2.048 1.00 0.00 O ATOM 49 CB CYS A 4 -13.352 -1.496 2.820 1.00 0.00 C ATOM 50 SG CYS A 4 -15.155 -1.432 3.038 1.00 0.00 S ATOM 0 HA CYS A 4 -13.625 -1.796 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.895 -2.023 3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.942 -0.486 2.816 1.00 0.00 H new ATOM 55 N ASP A 5 -11.206 -1.939 -0.088 1.00 0.00 N ATOM 56 CA ASP A 5 -9.788 -1.741 -0.498 1.00 0.00 C ATOM 57 C ASP A 5 -9.331 -0.328 -0.124 1.00 0.00 C ATOM 58 O ASP A 5 -8.161 -0.083 0.097 1.00 0.00 O ATOM 59 CB ASP A 5 -9.668 -1.930 -2.014 1.00 0.00 C ATOM 60 CG ASP A 5 -8.191 -1.984 -2.405 1.00 0.00 C ATOM 61 OD1 ASP A 5 -7.555 -0.944 -2.385 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.721 -3.065 -2.718 1.00 0.00 O ATOM 0 H ASP A 5 -11.869 -2.026 -0.858 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.159 -2.469 0.015 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.169 -2.849 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.163 -1.110 -2.534 1.00 0.00 H new ATOM 67 N CYS A 6 -10.240 0.606 -0.052 1.00 0.00 N ATOM 68 CA CYS A 6 -9.846 1.999 0.305 1.00 0.00 C ATOM 69 C CYS A 6 -10.570 2.429 1.585 1.00 0.00 C ATOM 70 O CYS A 6 -11.508 1.794 2.023 1.00 0.00 O ATOM 71 CB CYS A 6 -10.225 2.944 -0.835 1.00 0.00 C ATOM 72 SG CYS A 6 -12.016 2.908 -1.084 1.00 0.00 S ATOM 0 H CYS A 6 -11.235 0.466 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.769 2.038 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.900 3.958 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.714 2.648 -1.751 1.00 0.00 H new ATOM 77 N SER A 7 -10.136 3.504 2.188 1.00 0.00 N ATOM 78 CA SER A 7 -10.795 3.976 3.438 1.00 0.00 C ATOM 79 C SER A 7 -11.566 5.266 3.156 1.00 0.00 C ATOM 80 O SER A 7 -12.468 5.634 3.883 1.00 0.00 O ATOM 81 CB SER A 7 -9.730 4.245 4.502 1.00 0.00 C ATOM 82 OG SER A 7 -10.362 4.688 5.696 1.00 0.00 O ATOM 0 H SER A 7 -9.354 4.075 1.868 1.00 0.00 H new ATOM 0 HA SER A 7 -11.485 3.211 3.795 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.155 3.339 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.027 4.999 4.147 1.00 0.00 H new ATOM 0 HG SER A 7 -9.683 4.860 6.381 1.00 0.00 H new ATOM 88 N SER A 8 -11.220 5.959 2.106 1.00 0.00 N ATOM 89 CA SER A 8 -11.937 7.224 1.781 1.00 0.00 C ATOM 90 C SER A 8 -13.042 6.933 0.760 1.00 0.00 C ATOM 91 O SER A 8 -12.794 6.301 -0.249 1.00 0.00 O ATOM 92 CB SER A 8 -10.949 8.228 1.187 1.00 0.00 C ATOM 93 OG SER A 8 -11.062 9.464 1.881 1.00 0.00 O ATOM 0 H SER A 8 -10.473 5.704 1.460 1.00 0.00 H new ATOM 0 HA SER A 8 -12.377 7.638 2.688 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.932 7.845 1.266 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.154 8.373 0.126 1.00 0.00 H new ATOM 0 HG SER A 8 -10.429 10.110 1.504 1.00 0.00 H new ATOM 99 N PRO A 9 -14.232 7.400 1.047 1.00 0.00 N ATOM 100 CA PRO A 9 -15.391 7.202 0.162 1.00 0.00 C ATOM 101 C PRO A 9 -15.326 8.176 -1.018 1.00 0.00 C ATOM 102 O PRO A 9 -16.000 8.005 -2.015 1.00 0.00 O ATOM 103 CB PRO A 9 -16.591 7.508 1.064 1.00 0.00 C ATOM 104 CG PRO A 9 -16.055 8.396 2.212 1.00 0.00 C ATOM 105 CD PRO A 9 -14.533 8.168 2.272 1.00 0.00 C ATOM 0 HA PRO A 9 -15.439 6.203 -0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.375 8.022 0.508 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.028 6.589 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.282 9.446 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.524 8.130 3.159 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.990 9.113 2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.248 7.616 3.168 1.00 0.00 H new ATOM 113 N GLU A 10 -14.517 9.193 -0.912 1.00 0.00 N ATOM 114 CA GLU A 10 -14.402 10.175 -2.028 1.00 0.00 C ATOM 115 C GLU A 10 -13.413 9.646 -3.067 1.00 0.00 C ATOM 116 O GLU A 10 -13.296 10.176 -4.154 1.00 0.00 O ATOM 117 CB GLU A 10 -13.899 11.513 -1.482 1.00 0.00 C ATOM 118 CG GLU A 10 -14.289 12.637 -2.444 1.00 0.00 C ATOM 119 CD GLU A 10 -14.948 13.773 -1.660 1.00 0.00 C ATOM 120 OE1 GLU A 10 -14.416 14.138 -0.623 1.00 0.00 O ATOM 121 OE2 GLU A 10 -15.972 14.260 -2.109 1.00 0.00 O ATOM 0 H GLU A 10 -13.930 9.387 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.379 10.317 -2.491 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.326 11.699 -0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.816 11.484 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.406 13.006 -2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.974 12.259 -3.203 1.00 0.00 H new ATOM 128 N ASN A 11 -12.702 8.602 -2.740 1.00 0.00 N ATOM 129 CA ASN A 11 -11.722 8.038 -3.707 1.00 0.00 C ATOM 130 C ASN A 11 -12.480 7.367 -4.861 1.00 0.00 C ATOM 131 O ASN A 11 -13.221 6.430 -4.644 1.00 0.00 O ATOM 132 CB ASN A 11 -10.857 6.998 -2.992 1.00 0.00 C ATOM 133 CG ASN A 11 -9.562 6.785 -3.776 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.304 7.471 -4.745 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.730 5.855 -3.394 1.00 0.00 N ATOM 0 H ASN A 11 -12.758 8.116 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.089 8.833 -4.101 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.631 7.332 -1.979 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.400 6.057 -2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.863 5.704 -3.909 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.947 5.279 -2.580 1.00 0.00 H new ATOM 142 N PRO A 12 -12.279 7.870 -6.055 1.00 0.00 N ATOM 143 CA PRO A 12 -12.942 7.337 -7.256 1.00 0.00 C ATOM 144 C PRO A 12 -12.254 6.050 -7.723 1.00 0.00 C ATOM 145 O PRO A 12 -12.838 5.237 -8.411 1.00 0.00 O ATOM 146 CB PRO A 12 -12.770 8.455 -8.288 1.00 0.00 C ATOM 147 CG PRO A 12 -11.559 9.297 -7.821 1.00 0.00 C ATOM 148 CD PRO A 12 -11.377 9.010 -6.319 1.00 0.00 C ATOM 0 HA PRO A 12 -13.987 7.076 -7.088 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.596 8.043 -9.282 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.669 9.068 -8.350 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.662 9.028 -8.378 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.735 10.359 -7.994 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.342 8.762 -6.084 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.642 9.876 -5.713 1.00 0.00 H new ATOM 156 N CYS A 13 -11.017 5.856 -7.353 1.00 0.00 N ATOM 157 CA CYS A 13 -10.298 4.624 -7.776 1.00 0.00 C ATOM 158 C CYS A 13 -10.915 3.410 -7.081 1.00 0.00 C ATOM 159 O CYS A 13 -10.622 2.278 -7.412 1.00 0.00 O ATOM 160 CB CYS A 13 -8.821 4.741 -7.393 1.00 0.00 C ATOM 161 SG CYS A 13 -7.814 4.682 -8.895 1.00 0.00 S ATOM 0 H CYS A 13 -10.475 6.499 -6.776 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.384 4.503 -8.856 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.644 5.674 -6.858 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.541 3.930 -6.721 1.00 0.00 H new ATOM 166 N CYS A 14 -11.769 3.633 -6.120 1.00 0.00 N ATOM 167 CA CYS A 14 -12.398 2.485 -5.413 1.00 0.00 C ATOM 168 C CYS A 14 -13.898 2.737 -5.242 1.00 0.00 C ATOM 169 O CYS A 14 -14.315 3.779 -4.778 1.00 0.00 O ATOM 170 CB CYS A 14 -11.750 2.311 -4.037 1.00 0.00 C ATOM 171 SG CYS A 14 -12.269 3.657 -2.942 1.00 0.00 S ATOM 0 H CYS A 14 -12.057 4.556 -5.796 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.251 1.580 -6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.036 1.350 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.664 2.306 -4.134 1.00 0.00 H new ATOM 176 N ASP A 15 -14.709 1.783 -5.606 1.00 0.00 N ATOM 177 CA ASP A 15 -16.179 1.951 -5.458 1.00 0.00 C ATOM 178 C ASP A 15 -16.511 2.228 -3.992 1.00 0.00 C ATOM 179 O ASP A 15 -16.043 1.540 -3.105 1.00 0.00 O ATOM 180 CB ASP A 15 -16.875 0.662 -5.891 1.00 0.00 C ATOM 181 CG ASP A 15 -18.307 0.972 -6.329 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.826 1.993 -5.909 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.860 0.183 -7.078 1.00 0.00 O ATOM 0 H ASP A 15 -14.414 0.890 -6.001 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.518 2.783 -6.076 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.326 0.198 -6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.883 -0.053 -5.068 1.00 0.00 H new ATOM 188 N ALA A 16 -17.314 3.223 -3.729 1.00 0.00 N ATOM 189 CA ALA A 16 -17.678 3.536 -2.318 1.00 0.00 C ATOM 190 C ALA A 16 -18.560 2.417 -1.763 1.00 0.00 C ATOM 191 O ALA A 16 -18.365 1.949 -0.658 1.00 0.00 O ATOM 192 CB ALA A 16 -18.443 4.861 -2.268 1.00 0.00 C ATOM 0 H ALA A 16 -17.734 3.833 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.772 3.619 -1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.709 5.089 -1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.816 5.659 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.350 4.780 -2.867 1.00 0.00 H new ATOM 198 N ALA A 17 -19.529 1.982 -2.522 1.00 0.00 N ATOM 199 CA ALA A 17 -20.421 0.891 -2.038 1.00 0.00 C ATOM 200 C ALA A 17 -19.575 -0.316 -1.630 1.00 0.00 C ATOM 201 O ALA A 17 -19.678 -0.814 -0.527 1.00 0.00 O ATOM 202 CB ALA A 17 -21.383 0.482 -3.157 1.00 0.00 C ATOM 0 H ALA A 17 -19.741 2.335 -3.455 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.991 1.244 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.035 -0.316 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.987 1.341 -3.450 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.813 0.130 -4.016 1.00 0.00 H new ATOM 208 N THR A 18 -18.736 -0.790 -2.511 1.00 0.00 N ATOM 209 CA THR A 18 -17.882 -1.964 -2.170 1.00 0.00 C ATOM 210 C THR A 18 -16.522 -1.476 -1.668 1.00 0.00 C ATOM 211 O THR A 18 -15.609 -2.254 -1.478 1.00 0.00 O ATOM 212 CB THR A 18 -17.688 -2.830 -3.416 1.00 0.00 C ATOM 213 OG1 THR A 18 -16.819 -2.165 -4.323 1.00 0.00 O ATOM 214 CG2 THR A 18 -19.040 -3.073 -4.088 1.00 0.00 C ATOM 0 H THR A 18 -18.605 -0.416 -3.451 1.00 0.00 H new ATOM 0 HA THR A 18 -18.365 -2.553 -1.390 1.00 0.00 H new ATOM 0 HB THR A 18 -17.251 -3.786 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.692 -2.720 -5.121 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.900 -3.690 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.705 -3.584 -3.392 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.480 -2.118 -4.376 1.00 0.00 H new ATOM 222 N CYS A 19 -16.384 -0.190 -1.459 1.00 0.00 N ATOM 223 CA CYS A 19 -15.088 0.382 -0.977 1.00 0.00 C ATOM 224 C CYS A 19 -13.917 -0.375 -1.596 1.00 0.00 C ATOM 225 O CYS A 19 -12.869 -0.495 -1.000 1.00 0.00 O ATOM 226 CB CYS A 19 -14.976 0.293 0.551 1.00 0.00 C ATOM 227 SG CYS A 19 -15.917 -1.117 1.189 1.00 0.00 S ATOM 0 H CYS A 19 -17.124 0.497 -1.604 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.059 1.430 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.929 0.196 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.345 1.215 1.001 1.00 0.00 H new ATOM 232 N LYS A 20 -14.079 -0.885 -2.781 1.00 0.00 N ATOM 233 CA LYS A 20 -12.958 -1.635 -3.414 1.00 0.00 C ATOM 234 C LYS A 20 -12.623 -1.016 -4.771 1.00 0.00 C ATOM 235 O LYS A 20 -13.238 -0.064 -5.195 1.00 0.00 O ATOM 236 CB LYS A 20 -13.359 -3.097 -3.598 1.00 0.00 C ATOM 237 CG LYS A 20 -13.459 -3.777 -2.231 1.00 0.00 C ATOM 238 CD LYS A 20 -12.370 -4.845 -2.111 1.00 0.00 C ATOM 239 CE LYS A 20 -12.632 -5.955 -3.129 1.00 0.00 C ATOM 240 NZ LYS A 20 -13.704 -6.856 -2.617 1.00 0.00 N ATOM 0 H LYS A 20 -14.931 -0.817 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.080 -1.581 -2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.315 -3.160 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.625 -3.611 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.348 -3.039 -1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.443 -4.230 -2.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.390 -4.401 -2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.359 -5.257 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.930 -5.524 -4.085 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.719 -6.523 -3.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.544 -7.821 -2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.687 -6.860 -1.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.630 -6.516 -2.947 1.00 0.00 H new ATOM 254 N LEU A 21 -11.644 -1.545 -5.450 1.00 0.00 N ATOM 255 CA LEU A 21 -11.259 -0.976 -6.773 1.00 0.00 C ATOM 256 C LEU A 21 -12.384 -1.184 -7.790 1.00 0.00 C ATOM 257 O LEU A 21 -12.823 -2.291 -8.032 1.00 0.00 O ATOM 258 CB LEU A 21 -9.990 -1.669 -7.271 1.00 0.00 C ATOM 259 CG LEU A 21 -8.781 -1.116 -6.517 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.009 -2.268 -5.874 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.870 -0.375 -7.497 1.00 0.00 C ATOM 0 H LEU A 21 -11.093 -2.348 -5.146 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.079 0.093 -6.660 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.066 -2.746 -7.118 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.870 -1.507 -8.342 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.118 -0.429 -5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.147 -1.873 -5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.659 -2.798 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.670 -2.956 -6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.006 0.021 -6.963 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.533 -1.063 -8.272 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.421 0.446 -7.956 1.00 0.00 H new ATOM 273 N ARG A 22 -12.850 -0.120 -8.389 1.00 0.00 N ATOM 274 CA ARG A 22 -13.944 -0.245 -9.393 1.00 0.00 C ATOM 275 C ARG A 22 -13.361 -0.572 -10.775 1.00 0.00 C ATOM 276 O ARG A 22 -13.770 -1.530 -11.401 1.00 0.00 O ATOM 277 CB ARG A 22 -14.721 1.072 -9.467 1.00 0.00 C ATOM 278 CG ARG A 22 -16.189 0.821 -9.120 1.00 0.00 C ATOM 279 CD ARG A 22 -17.077 1.321 -10.262 1.00 0.00 C ATOM 280 NE ARG A 22 -18.508 1.113 -9.905 1.00 0.00 N ATOM 281 CZ ARG A 22 -19.348 2.109 -9.965 1.00 0.00 C ATOM 282 NH1 ARG A 22 -19.229 3.116 -9.144 1.00 0.00 N ATOM 283 NH2 ARG A 22 -20.308 2.100 -10.848 1.00 0.00 N ATOM 0 H ARG A 22 -12.519 0.831 -8.225 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.612 -1.051 -9.090 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.292 1.798 -8.776 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.641 1.498 -10.467 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.357 -0.243 -8.953 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.447 1.333 -8.193 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.887 2.378 -10.448 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.839 0.787 -11.182 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.831 0.191 -9.613 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.478 3.125 -8.454 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.887 3.894 -9.192 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.402 1.314 -11.491 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.965 2.879 -10.895 1.00 0.00 H new ATOM 297 N PRO A 23 -12.429 0.237 -11.217 1.00 0.00 N ATOM 298 CA PRO A 23 -11.784 0.058 -12.531 1.00 0.00 C ATOM 299 C PRO A 23 -10.717 -1.040 -12.465 1.00 0.00 C ATOM 300 O PRO A 23 -10.718 -1.867 -11.576 1.00 0.00 O ATOM 301 CB PRO A 23 -11.145 1.421 -12.805 1.00 0.00 C ATOM 302 CG PRO A 23 -10.967 2.105 -11.430 1.00 0.00 C ATOM 303 CD PRO A 23 -11.931 1.401 -10.456 1.00 0.00 C ATOM 0 HA PRO A 23 -12.482 -0.247 -13.310 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.185 1.306 -13.308 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.777 2.022 -13.459 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.937 2.018 -11.085 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.192 3.169 -11.495 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.420 1.092 -9.544 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.746 2.060 -10.157 1.00 0.00 H new ATOM 311 N GLY A 24 -9.811 -1.053 -13.404 1.00 0.00 N ATOM 312 CA GLY A 24 -8.749 -2.098 -13.401 1.00 0.00 C ATOM 313 C GLY A 24 -7.527 -1.589 -12.631 1.00 0.00 C ATOM 314 O GLY A 24 -6.399 -1.785 -13.038 1.00 0.00 O ATOM 0 H GLY A 24 -9.760 -0.385 -14.173 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.126 -3.012 -12.942 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.468 -2.348 -14.424 1.00 0.00 H new ATOM 318 N ALA A 25 -7.743 -0.945 -11.518 1.00 0.00 N ATOM 319 CA ALA A 25 -6.594 -0.431 -10.719 1.00 0.00 C ATOM 320 C ALA A 25 -6.178 -1.494 -9.697 1.00 0.00 C ATOM 321 O ALA A 25 -7.009 -2.167 -9.121 1.00 0.00 O ATOM 322 CB ALA A 25 -7.014 0.847 -9.986 1.00 0.00 C ATOM 0 H ALA A 25 -8.665 -0.752 -11.127 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.756 -0.210 -11.380 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -6.175 1.224 -9.401 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.317 1.600 -10.713 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.849 0.627 -9.321 1.00 0.00 H new ATOM 328 N GLN A 26 -4.902 -1.656 -9.469 1.00 0.00 N ATOM 329 CA GLN A 26 -4.450 -2.680 -8.485 1.00 0.00 C ATOM 330 C GLN A 26 -4.769 -2.203 -7.067 1.00 0.00 C ATOM 331 O GLN A 26 -5.033 -2.991 -6.180 1.00 0.00 O ATOM 332 CB GLN A 26 -2.944 -2.896 -8.623 1.00 0.00 C ATOM 333 CG GLN A 26 -2.667 -4.376 -8.892 1.00 0.00 C ATOM 334 CD GLN A 26 -2.118 -4.545 -10.309 1.00 0.00 C ATOM 335 OE1 GLN A 26 -1.753 -3.580 -10.950 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.044 -5.740 -10.825 1.00 0.00 N ATOM 0 H GLN A 26 -4.156 -1.126 -9.920 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.969 -3.619 -8.678 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.551 -2.287 -9.437 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.435 -2.579 -7.713 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.951 -4.760 -8.165 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.583 -4.955 -8.774 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.351 -6.549 -10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.679 -5.866 -11.769 1.00 0.00 H new ATOM 345 N CYS A 27 -4.747 -0.917 -6.847 1.00 0.00 N ATOM 346 CA CYS A 27 -5.052 -0.386 -5.489 1.00 0.00 C ATOM 347 C CYS A 27 -5.566 1.048 -5.619 1.00 0.00 C ATOM 348 O CYS A 27 -5.226 1.762 -6.539 1.00 0.00 O ATOM 349 CB CYS A 27 -3.776 -0.435 -4.624 1.00 0.00 C ATOM 350 SG CYS A 27 -3.768 0.888 -3.378 1.00 0.00 S ATOM 0 H CYS A 27 -4.531 -0.210 -7.550 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.820 -0.992 -5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.707 -1.404 -4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.898 -0.341 -5.263 1.00 0.00 H new ATOM 355 N GLY A 28 -6.376 1.474 -4.692 1.00 0.00 N ATOM 356 CA GLY A 28 -6.903 2.862 -4.746 1.00 0.00 C ATOM 357 C GLY A 28 -6.066 3.740 -3.828 1.00 0.00 C ATOM 358 O GLY A 28 -5.869 4.912 -4.079 1.00 0.00 O ATOM 0 H GLY A 28 -6.696 0.919 -3.898 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.866 3.240 -5.768 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.948 2.881 -4.437 1.00 0.00 H new ATOM 362 N GLU A 29 -5.573 3.183 -2.761 1.00 0.00 N ATOM 363 CA GLU A 29 -4.752 3.990 -1.829 1.00 0.00 C ATOM 364 C GLU A 29 -3.689 3.108 -1.162 1.00 0.00 C ATOM 365 O GLU A 29 -3.925 1.956 -0.855 1.00 0.00 O ATOM 366 CB GLU A 29 -5.672 4.593 -0.775 1.00 0.00 C ATOM 367 CG GLU A 29 -6.188 3.485 0.139 1.00 0.00 C ATOM 368 CD GLU A 29 -5.403 3.499 1.453 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.562 4.369 1.606 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.655 2.641 2.282 1.00 0.00 O ATOM 0 H GLU A 29 -5.704 2.207 -2.496 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.242 4.784 -2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.134 5.340 -0.191 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.508 5.103 -1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.250 3.627 0.336 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.082 2.517 -0.350 1.00 0.00 H new ATOM 377 N GLY A 30 -2.521 3.646 -0.940 1.00 0.00 N ATOM 378 CA GLY A 30 -1.429 2.857 -0.294 1.00 0.00 C ATOM 379 C GLY A 30 -0.096 3.535 -0.595 1.00 0.00 C ATOM 380 O GLY A 30 0.000 4.348 -1.492 1.00 0.00 O ATOM 0 H GLY A 30 -2.273 4.606 -1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.590 2.799 0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.427 1.834 -0.671 1.00 0.00 H new ATOM 384 N LEU A 31 0.939 3.213 0.130 1.00 0.00 N ATOM 385 CA LEU A 31 2.241 3.864 -0.165 1.00 0.00 C ATOM 386 C LEU A 31 2.887 3.181 -1.373 1.00 0.00 C ATOM 387 O LEU A 31 3.897 3.620 -1.883 1.00 0.00 O ATOM 388 CB LEU A 31 3.185 3.815 1.048 1.00 0.00 C ATOM 389 CG LEU A 31 3.264 2.424 1.693 1.00 0.00 C ATOM 390 CD1 LEU A 31 2.152 2.286 2.731 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.135 1.323 0.639 1.00 0.00 C ATOM 0 H LEU A 31 0.940 2.542 0.898 1.00 0.00 H new ATOM 0 HA LEU A 31 2.058 4.914 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.183 4.122 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.848 4.536 1.793 1.00 0.00 H new ATOM 0 HG LEU A 31 4.235 2.316 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.205 1.299 3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.273 3.051 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.184 2.409 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.194 0.348 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.176 1.418 0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.943 1.418 -0.087 1.00 0.00 H new ATOM 403 N CYS A 32 2.301 2.108 -1.831 1.00 0.00 N ATOM 404 CA CYS A 32 2.863 1.385 -3.001 1.00 0.00 C ATOM 405 C CYS A 32 1.854 1.434 -4.143 1.00 0.00 C ATOM 406 O CYS A 32 1.957 0.706 -5.111 1.00 0.00 O ATOM 407 CB CYS A 32 3.122 -0.071 -2.617 1.00 0.00 C ATOM 408 SG CYS A 32 4.801 -0.531 -3.101 1.00 0.00 S ATOM 0 H CYS A 32 1.451 1.701 -1.440 1.00 0.00 H new ATOM 0 HA CYS A 32 3.798 1.851 -3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.992 -0.204 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.399 -0.722 -3.108 1.00 0.00 H new ATOM 413 N CYS A 33 0.871 2.283 -4.032 1.00 0.00 N ATOM 414 CA CYS A 33 -0.155 2.378 -5.101 1.00 0.00 C ATOM 415 C CYS A 33 0.187 3.536 -6.040 1.00 0.00 C ATOM 416 O CYS A 33 -0.254 4.653 -5.851 1.00 0.00 O ATOM 417 CB CYS A 33 -1.524 2.619 -4.465 1.00 0.00 C ATOM 418 SG CYS A 33 -1.817 1.378 -3.178 1.00 0.00 S ATOM 0 H CYS A 33 0.736 2.916 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.176 1.449 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.567 3.620 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.305 2.563 -5.224 1.00 0.00 H new ATOM 423 N GLU A 34 0.958 3.275 -7.060 1.00 0.00 N ATOM 424 CA GLU A 34 1.316 4.350 -8.021 1.00 0.00 C ATOM 425 C GLU A 34 0.275 4.357 -9.135 1.00 0.00 C ATOM 426 O GLU A 34 0.090 3.376 -9.827 1.00 0.00 O ATOM 427 CB GLU A 34 2.700 4.074 -8.610 1.00 0.00 C ATOM 428 CG GLU A 34 2.636 2.837 -9.509 1.00 0.00 C ATOM 429 CD GLU A 34 2.407 3.271 -10.958 1.00 0.00 C ATOM 430 OE1 GLU A 34 3.138 4.131 -11.420 1.00 0.00 O ATOM 431 OE2 GLU A 34 1.506 2.736 -11.581 1.00 0.00 O ATOM 0 H GLU A 34 1.356 2.359 -7.268 1.00 0.00 H new ATOM 0 HA GLU A 34 1.336 5.316 -7.517 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.041 4.936 -9.183 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.423 3.918 -7.809 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.563 2.269 -9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.830 2.179 -9.184 1.00 0.00 H new ATOM 438 N GLN A 35 -0.429 5.437 -9.302 1.00 0.00 N ATOM 439 CA GLN A 35 -1.471 5.469 -10.357 1.00 0.00 C ATOM 440 C GLN A 35 -2.500 4.385 -10.040 1.00 0.00 C ATOM 441 O GLN A 35 -3.036 3.742 -10.919 1.00 0.00 O ATOM 442 CB GLN A 35 -0.835 5.189 -11.720 1.00 0.00 C ATOM 443 CG GLN A 35 0.233 6.243 -12.015 1.00 0.00 C ATOM 444 CD GLN A 35 0.974 5.870 -13.301 1.00 0.00 C ATOM 445 OE1 GLN A 35 0.491 5.078 -14.086 1.00 0.00 O ATOM 446 NE2 GLN A 35 2.135 6.410 -13.552 1.00 0.00 N ATOM 0 H GLN A 35 -0.329 6.293 -8.757 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.948 6.449 -10.387 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.390 4.194 -11.727 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.598 5.202 -12.498 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.229 7.225 -12.120 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.935 6.308 -11.184 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.541 7.075 -12.894 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.636 6.167 -14.406 1.00 0.00 H new ATOM 455 N CYS A 36 -2.764 4.174 -8.777 1.00 0.00 N ATOM 456 CA CYS A 36 -3.743 3.129 -8.371 1.00 0.00 C ATOM 457 C CYS A 36 -3.214 1.753 -8.776 1.00 0.00 C ATOM 458 O CYS A 36 -3.937 0.777 -8.801 1.00 0.00 O ATOM 459 CB CYS A 36 -5.090 3.391 -9.047 1.00 0.00 C ATOM 460 SG CYS A 36 -5.912 4.778 -8.226 1.00 0.00 S ATOM 0 H CYS A 36 -2.338 4.687 -8.005 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.879 3.158 -7.290 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.942 3.615 -10.103 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.716 2.500 -8.994 1.00 0.00 H new ATOM 465 N LYS A 37 -1.947 1.670 -9.085 1.00 0.00 N ATOM 466 CA LYS A 37 -1.354 0.361 -9.480 1.00 0.00 C ATOM 467 C LYS A 37 -0.334 -0.058 -8.421 1.00 0.00 C ATOM 468 O LYS A 37 0.080 0.738 -7.602 1.00 0.00 O ATOM 469 CB LYS A 37 -0.651 0.508 -10.833 1.00 0.00 C ATOM 470 CG LYS A 37 -1.324 -0.399 -11.865 1.00 0.00 C ATOM 471 CD LYS A 37 -0.574 -0.306 -13.197 1.00 0.00 C ATOM 472 CE LYS A 37 -0.797 1.074 -13.820 1.00 0.00 C ATOM 473 NZ LYS A 37 0.491 1.825 -13.843 1.00 0.00 N ATOM 0 H LYS A 37 -1.296 2.455 -9.080 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.138 -0.392 -9.560 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.693 1.546 -11.164 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.403 0.246 -10.737 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.329 -1.430 -11.510 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.364 -0.103 -12.000 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.491 -0.476 -13.038 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.923 -1.083 -13.877 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.187 0.969 -14.833 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.542 1.627 -13.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.323 2.792 -14.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.887 1.864 -12.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.162 1.344 -14.475 1.00 0.00 H new ATOM 487 N PHE A 38 0.086 -1.293 -8.429 1.00 0.00 N ATOM 488 CA PHE A 38 1.088 -1.733 -7.418 1.00 0.00 C ATOM 489 C PHE A 38 2.466 -1.231 -7.836 1.00 0.00 C ATOM 490 O PHE A 38 2.962 -1.573 -8.890 1.00 0.00 O ATOM 491 CB PHE A 38 1.131 -3.264 -7.347 1.00 0.00 C ATOM 492 CG PHE A 38 0.061 -3.792 -6.416 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.903 -2.931 -5.873 1.00 0.00 C ATOM 494 CD2 PHE A 38 0.043 -5.154 -6.091 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.882 -3.436 -5.009 1.00 0.00 C ATOM 496 CE2 PHE A 38 -0.936 -5.657 -5.227 1.00 0.00 C ATOM 497 CZ PHE A 38 -1.898 -4.797 -4.685 1.00 0.00 C ATOM 0 H PHE A 38 -0.218 -2.011 -9.086 1.00 0.00 H new ATOM 0 HA PHE A 38 0.810 -1.331 -6.444 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.990 -3.682 -8.344 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.112 -3.589 -7.001 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.890 -1.880 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.786 -5.817 -6.508 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.626 -2.774 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.949 -6.708 -4.979 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.653 -5.184 -4.017 1.00 0.00 H new ATOM 507 N SER A 39 3.092 -0.430 -7.021 1.00 0.00 N ATOM 508 CA SER A 39 4.443 0.074 -7.382 1.00 0.00 C ATOM 509 C SER A 39 5.386 -1.127 -7.524 1.00 0.00 C ATOM 510 O SER A 39 5.018 -2.152 -8.062 1.00 0.00 O ATOM 511 CB SER A 39 4.949 1.011 -6.284 1.00 0.00 C ATOM 512 OG SER A 39 3.960 1.997 -6.016 1.00 0.00 O ATOM 0 H SER A 39 2.728 -0.104 -6.125 1.00 0.00 H new ATOM 0 HA SER A 39 4.403 0.625 -8.321 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.169 0.444 -5.379 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.879 1.487 -6.596 1.00 0.00 H new ATOM 0 HG SER A 39 4.280 2.598 -5.312 1.00 0.00 H new ATOM 518 N ARG A 40 6.593 -1.027 -7.048 1.00 0.00 N ATOM 519 CA ARG A 40 7.518 -2.185 -7.174 1.00 0.00 C ATOM 520 C ARG A 40 7.990 -2.620 -5.785 1.00 0.00 C ATOM 521 O ARG A 40 7.778 -1.936 -4.803 1.00 0.00 O ATOM 522 CB ARG A 40 8.725 -1.790 -8.025 1.00 0.00 C ATOM 523 CG ARG A 40 8.720 -2.600 -9.323 1.00 0.00 C ATOM 524 CD ARG A 40 8.125 -1.753 -10.447 1.00 0.00 C ATOM 525 NE ARG A 40 6.885 -2.403 -10.957 1.00 0.00 N ATOM 526 CZ ARG A 40 5.955 -1.680 -11.516 1.00 0.00 C ATOM 527 NH1 ARG A 40 6.252 -0.514 -12.019 1.00 0.00 N ATOM 528 NH2 ARG A 40 4.728 -2.123 -11.575 1.00 0.00 N ATOM 0 H ARG A 40 6.976 -0.204 -6.582 1.00 0.00 H new ATOM 0 HA ARG A 40 6.995 -3.012 -7.653 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.692 -0.724 -8.249 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.648 -1.972 -7.474 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.735 -2.903 -9.579 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.138 -3.512 -9.193 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.899 -0.751 -10.081 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.848 -1.642 -11.255 1.00 0.00 H new ATOM 0 HE ARG A 40 6.764 -3.412 -10.869 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.211 -0.169 -11.975 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.526 0.053 -12.457 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.496 -3.036 -11.183 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.002 -1.556 -12.013 1.00 0.00 H new ATOM 542 N ALA A 41 8.629 -3.752 -5.699 1.00 0.00 N ATOM 543 CA ALA A 41 9.119 -4.237 -4.382 1.00 0.00 C ATOM 544 C ALA A 41 10.483 -3.622 -4.097 1.00 0.00 C ATOM 545 O ALA A 41 11.165 -3.151 -4.986 1.00 0.00 O ATOM 546 CB ALA A 41 9.232 -5.762 -4.404 1.00 0.00 C ATOM 0 H ALA A 41 8.833 -4.364 -6.489 1.00 0.00 H new ATOM 0 HA ALA A 41 8.418 -3.944 -3.600 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.591 -6.114 -3.437 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.253 -6.196 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.932 -6.064 -5.183 1.00 0.00 H new ATOM 552 N GLY A 42 10.873 -3.606 -2.859 1.00 0.00 N ATOM 553 CA GLY A 42 12.178 -3.004 -2.498 1.00 0.00 C ATOM 554 C GLY A 42 12.075 -1.493 -2.687 1.00 0.00 C ATOM 555 O GLY A 42 13.062 -0.811 -2.879 1.00 0.00 O ATOM 0 H GLY A 42 10.340 -3.987 -2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.433 -3.241 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.971 -3.412 -3.124 1.00 0.00 H new ATOM 559 N LYS A 43 10.882 -0.967 -2.643 1.00 0.00 N ATOM 560 CA LYS A 43 10.721 0.505 -2.835 1.00 0.00 C ATOM 561 C LYS A 43 10.652 1.189 -1.465 1.00 0.00 C ATOM 562 O LYS A 43 9.840 0.844 -0.631 1.00 0.00 O ATOM 563 CB LYS A 43 9.447 0.772 -3.672 1.00 0.00 C ATOM 564 CG LYS A 43 8.577 1.887 -3.061 1.00 0.00 C ATOM 565 CD LYS A 43 9.177 3.252 -3.405 1.00 0.00 C ATOM 566 CE LYS A 43 8.202 4.029 -4.291 1.00 0.00 C ATOM 567 NZ LYS A 43 8.850 4.324 -5.601 1.00 0.00 N ATOM 0 H LYS A 43 10.018 -1.486 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 43 11.574 0.917 -3.375 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.732 1.050 -4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.862 -0.145 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.559 1.819 -3.444 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.519 1.766 -1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.381 3.812 -2.492 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.129 3.123 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.292 3.449 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.909 4.957 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.188 4.852 -6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.706 4.894 -5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.109 3.432 -6.069 1.00 0.00 H new ATOM 581 N ILE A 44 11.492 2.156 -1.229 1.00 0.00 N ATOM 582 CA ILE A 44 11.466 2.861 0.084 1.00 0.00 C ATOM 583 C ILE A 44 10.042 3.360 0.353 1.00 0.00 C ATOM 584 O ILE A 44 9.676 4.465 0.003 1.00 0.00 O ATOM 585 CB ILE A 44 12.442 4.037 0.035 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.148 5.025 1.172 1.00 0.00 C ATOM 587 CG2 ILE A 44 12.294 4.743 -1.307 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.268 4.311 2.518 1.00 0.00 C ATOM 0 H ILE A 44 12.196 2.490 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 44 11.763 2.185 0.886 1.00 0.00 H new ATOM 0 HB ILE A 44 13.460 3.666 0.154 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.846 5.861 1.130 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.146 5.439 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.986 5.584 -1.354 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.518 4.044 -2.113 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.272 5.107 -1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.059 5.015 3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.553 3.490 2.559 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.278 3.918 2.633 1.00 0.00 H new ATOM 600 N CYS A 45 9.238 2.542 0.969 1.00 0.00 N ATOM 601 CA CYS A 45 7.832 2.950 1.269 1.00 0.00 C ATOM 602 C CYS A 45 7.815 3.809 2.533 1.00 0.00 C ATOM 603 O CYS A 45 7.054 4.748 2.654 1.00 0.00 O ATOM 604 CB CYS A 45 6.961 1.709 1.495 1.00 0.00 C ATOM 605 SG CYS A 45 7.843 0.513 2.533 1.00 0.00 S ATOM 0 H CYS A 45 9.491 1.604 1.280 1.00 0.00 H new ATOM 0 HA CYS A 45 7.438 3.517 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.023 1.995 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.706 1.254 0.538 1.00 0.00 H new ATOM 610 N ARG A 46 8.653 3.488 3.475 1.00 0.00 N ATOM 611 CA ARG A 46 8.696 4.277 4.742 1.00 0.00 C ATOM 612 C ARG A 46 10.150 4.530 5.140 1.00 0.00 C ATOM 613 O ARG A 46 11.002 3.674 5.005 1.00 0.00 O ATOM 614 CB ARG A 46 7.991 3.498 5.855 1.00 0.00 C ATOM 615 CG ARG A 46 6.817 2.714 5.266 1.00 0.00 C ATOM 616 CD ARG A 46 5.705 3.686 4.864 1.00 0.00 C ATOM 617 NE ARG A 46 4.487 3.414 5.677 1.00 0.00 N ATOM 618 CZ ARG A 46 3.599 4.354 5.858 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.040 4.929 4.828 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.268 4.716 7.067 1.00 0.00 N ATOM 0 H ARG A 46 9.313 2.712 3.426 1.00 0.00 H new ATOM 0 HA ARG A 46 8.191 5.231 4.590 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.692 2.816 6.336 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.635 4.184 6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.146 2.142 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.442 1.997 5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.034 4.714 5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.479 3.577 3.803 1.00 0.00 H new ATOM 0 HE ARG A 46 4.347 2.493 6.092 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.297 4.644 3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.346 5.663 4.968 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.703 4.265 7.872 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.574 5.450 7.208 1.00 0.00 H new ATOM 634 N ILE A 47 10.440 5.704 5.632 1.00 0.00 N ATOM 635 CA ILE A 47 11.838 6.019 6.040 1.00 0.00 C ATOM 636 C ILE A 47 12.144 5.366 7.391 1.00 0.00 C ATOM 637 O ILE A 47 11.264 4.868 8.064 1.00 0.00 O ATOM 638 CB ILE A 47 12.001 7.535 6.152 1.00 0.00 C ATOM 639 CG1 ILE A 47 13.491 7.880 6.198 1.00 0.00 C ATOM 640 CG2 ILE A 47 11.321 8.035 7.428 1.00 0.00 C ATOM 641 CD1 ILE A 47 13.754 9.115 5.337 1.00 0.00 C ATOM 0 H ILE A 47 9.768 6.459 5.769 1.00 0.00 H new ATOM 0 HA ILE A 47 12.531 5.631 5.293 1.00 0.00 H new ATOM 0 HB ILE A 47 11.540 8.015 5.289 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.800 8.068 7.226 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.082 7.038 5.836 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.440 9.116 7.504 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.260 7.788 7.396 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.778 7.558 8.295 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.815 9.362 5.369 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.460 8.910 4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.175 9.955 5.719 1.00 0.00 H new ATOM 653 N ALA A 48 13.386 5.370 7.795 1.00 0.00 N ATOM 654 CA ALA A 48 13.750 4.755 9.104 1.00 0.00 C ATOM 655 C ALA A 48 14.533 5.769 9.941 1.00 0.00 C ATOM 656 O ALA A 48 15.390 6.469 9.441 1.00 0.00 O ATOM 657 CB ALA A 48 14.614 3.515 8.866 1.00 0.00 C ATOM 0 H ALA A 48 14.165 5.773 7.274 1.00 0.00 H new ATOM 0 HA ALA A 48 12.842 4.467 9.634 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.879 3.067 9.824 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.057 2.793 8.269 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.522 3.801 8.335 1.00 0.00 H new ATOM 663 N ARG A 49 14.244 5.854 11.211 1.00 0.00 N ATOM 664 CA ARG A 49 14.971 6.825 12.076 1.00 0.00 C ATOM 665 C ARG A 49 15.407 6.133 13.370 1.00 0.00 C ATOM 666 O ARG A 49 14.591 5.742 14.181 1.00 0.00 O ATOM 667 CB ARG A 49 14.044 7.993 12.412 1.00 0.00 C ATOM 668 CG ARG A 49 14.092 9.022 11.280 1.00 0.00 C ATOM 669 CD ARG A 49 13.621 10.378 11.805 1.00 0.00 C ATOM 670 NE ARG A 49 12.557 10.915 10.913 1.00 0.00 N ATOM 671 CZ ARG A 49 12.491 12.196 10.673 1.00 0.00 C ATOM 672 NH1 ARG A 49 13.246 12.726 9.750 1.00 0.00 N ATOM 673 NH2 ARG A 49 11.672 12.947 11.357 1.00 0.00 N ATOM 0 H ARG A 49 13.537 5.293 11.686 1.00 0.00 H new ATOM 0 HA ARG A 49 15.851 7.194 11.549 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.024 7.634 12.549 1.00 0.00 H new ATOM 0 HB3 ARG A 49 14.348 8.455 13.351 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.107 9.103 10.891 1.00 0.00 H new ATOM 0 HG3 ARG A 49 13.458 8.700 10.454 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.240 10.274 12.821 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.459 11.074 11.849 1.00 0.00 H new ATOM 0 HE ARG A 49 11.879 10.281 10.489 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.887 12.139 9.217 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.195 13.727 9.562 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.083 12.533 12.080 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.621 13.948 11.169 1.00 0.00 H new ATOM 687 N GLY A 50 16.687 5.981 13.570 1.00 0.00 N ATOM 688 CA GLY A 50 17.173 5.317 14.813 1.00 0.00 C ATOM 689 C GLY A 50 18.334 4.388 14.471 1.00 0.00 C ATOM 690 O GLY A 50 19.335 4.344 15.159 1.00 0.00 O ATOM 0 H GLY A 50 17.417 6.287 12.927 1.00 0.00 H new ATOM 0 HA2 GLY A 50 17.493 6.066 15.537 1.00 0.00 H new ATOM 0 HA3 GLY A 50 16.365 4.751 15.276 1.00 0.00 H new ATOM 694 N ASP A 51 18.202 3.647 13.413 1.00 0.00 N ATOM 695 CA ASP A 51 19.292 2.713 13.010 1.00 0.00 C ATOM 696 C ASP A 51 18.745 1.683 12.027 1.00 0.00 C ATOM 697 O ASP A 51 19.321 1.429 10.988 1.00 0.00 O ATOM 698 CB ASP A 51 19.837 1.996 14.248 1.00 0.00 C ATOM 699 CG ASP A 51 21.275 2.446 14.507 1.00 0.00 C ATOM 700 OD1 ASP A 51 22.158 1.970 13.813 1.00 0.00 O ATOM 701 OD2 ASP A 51 21.470 3.260 15.395 1.00 0.00 O ATOM 0 H ASP A 51 17.384 3.645 12.804 1.00 0.00 H new ATOM 0 HA ASP A 51 20.094 3.278 12.535 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.214 2.219 15.114 1.00 0.00 H new ATOM 0 HB3 ASP A 51 19.804 0.917 14.100 1.00 0.00 H new ATOM 706 N TRP A 52 17.636 1.090 12.349 1.00 0.00 N ATOM 707 CA TRP A 52 17.043 0.070 11.439 1.00 0.00 C ATOM 708 C TRP A 52 16.950 0.646 10.025 1.00 0.00 C ATOM 709 O TRP A 52 16.773 1.834 9.837 1.00 0.00 O ATOM 710 CB TRP A 52 15.645 -0.313 11.935 1.00 0.00 C ATOM 711 CG TRP A 52 14.853 0.925 12.210 1.00 0.00 C ATOM 712 CD1 TRP A 52 14.293 1.712 11.265 1.00 0.00 C ATOM 713 CD2 TRP A 52 14.520 1.526 13.495 1.00 0.00 C ATOM 714 NE1 TRP A 52 13.639 2.761 11.887 1.00 0.00 N ATOM 715 CE2 TRP A 52 13.750 2.690 13.261 1.00 0.00 C ATOM 716 CE3 TRP A 52 14.809 1.179 14.828 1.00 0.00 C ATOM 717 CZ2 TRP A 52 13.284 3.481 14.313 1.00 0.00 C ATOM 718 CZ3 TRP A 52 14.341 1.973 15.888 1.00 0.00 C ATOM 719 CH2 TRP A 52 13.580 3.122 15.630 1.00 0.00 C ATOM 0 H TRP A 52 17.110 1.266 13.205 1.00 0.00 H new ATOM 0 HA TRP A 52 17.674 -0.819 11.428 1.00 0.00 H new ATOM 0 HB2 TRP A 52 15.137 -0.923 11.188 1.00 0.00 H new ATOM 0 HB3 TRP A 52 15.722 -0.916 12.840 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.347 1.549 10.199 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.136 3.497 11.391 1.00 0.00 H new ATOM 0 HE3 TRP A 52 15.395 0.296 15.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 12.698 4.365 14.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 14.569 1.697 16.907 1.00 0.00 H new ATOM 0 HH2 TRP A 52 13.223 3.729 16.449 1.00 0.00 H new ATOM 730 N ASN A 53 17.075 -0.186 9.026 1.00 0.00 N ATOM 731 CA ASN A 53 17.000 0.312 7.623 1.00 0.00 C ATOM 732 C ASN A 53 15.613 0.901 7.356 1.00 0.00 C ATOM 733 O ASN A 53 14.686 0.703 8.115 1.00 0.00 O ATOM 734 CB ASN A 53 17.254 -0.848 6.657 1.00 0.00 C ATOM 735 CG ASN A 53 18.547 -1.569 7.048 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.845 -1.714 8.217 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.332 -2.030 6.113 1.00 0.00 N ATOM 0 H ASN A 53 17.226 -1.190 9.122 1.00 0.00 H new ATOM 0 HA ASN A 53 17.754 1.085 7.475 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.416 -1.545 6.681 1.00 0.00 H new ATOM 0 HB3 ASN A 53 17.329 -0.474 5.636 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.195 -2.512 6.364 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.082 -1.908 5.132 1.00 0.00 H new ATOM 744 N ASP A 54 15.464 1.622 6.277 1.00 0.00 N ATOM 745 CA ASP A 54 14.139 2.221 5.955 1.00 0.00 C ATOM 746 C ASP A 54 13.120 1.102 5.725 1.00 0.00 C ATOM 747 O ASP A 54 13.167 0.071 6.368 1.00 0.00 O ATOM 748 CB ASP A 54 14.263 3.074 4.691 1.00 0.00 C ATOM 749 CG ASP A 54 14.626 2.182 3.503 1.00 0.00 C ATOM 750 OD1 ASP A 54 13.719 1.623 2.909 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.805 2.074 3.208 1.00 0.00 O ATOM 0 H ASP A 54 16.205 1.822 5.605 1.00 0.00 H new ATOM 0 HA ASP A 54 13.807 2.848 6.783 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.324 3.592 4.496 1.00 0.00 H new ATOM 0 HB3 ASP A 54 15.026 3.840 4.830 1.00 0.00 H new ATOM 756 N ASP A 55 12.200 1.287 4.815 1.00 0.00 N ATOM 757 CA ASP A 55 11.193 0.220 4.560 1.00 0.00 C ATOM 758 C ASP A 55 11.082 -0.032 3.055 1.00 0.00 C ATOM 759 O ASP A 55 10.766 0.853 2.285 1.00 0.00 O ATOM 760 CB ASP A 55 9.834 0.652 5.115 1.00 0.00 C ATOM 761 CG ASP A 55 9.865 0.587 6.642 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.733 1.215 7.225 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.020 -0.090 7.205 1.00 0.00 O ATOM 0 H ASP A 55 12.104 2.125 4.242 1.00 0.00 H new ATOM 0 HA ASP A 55 11.506 -0.699 5.055 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.601 1.665 4.788 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.048 0.003 4.728 1.00 0.00 H new ATOM 768 N ARG A 56 11.344 -1.240 2.636 1.00 0.00 N ATOM 769 CA ARG A 56 11.263 -1.576 1.186 1.00 0.00 C ATOM 770 C ARG A 56 9.836 -2.007 0.842 1.00 0.00 C ATOM 771 O ARG A 56 9.238 -2.818 1.521 1.00 0.00 O ATOM 772 CB ARG A 56 12.232 -2.724 0.892 1.00 0.00 C ATOM 773 CG ARG A 56 13.509 -2.177 0.243 1.00 0.00 C ATOM 774 CD ARG A 56 13.991 -0.950 1.000 1.00 0.00 C ATOM 775 NE ARG A 56 14.063 -1.257 2.457 1.00 0.00 N ATOM 776 CZ ARG A 56 14.662 -2.343 2.866 1.00 0.00 C ATOM 777 NH1 ARG A 56 15.872 -2.614 2.456 1.00 0.00 N ATOM 778 NH2 ARG A 56 14.050 -3.157 3.682 1.00 0.00 N ATOM 0 H ARG A 56 11.613 -2.015 3.242 1.00 0.00 H new ATOM 0 HA ARG A 56 11.528 -0.706 0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.479 -3.248 1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.759 -3.450 0.230 1.00 0.00 H new ATOM 0 HG2 ARG A 56 14.284 -2.943 0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.316 -1.920 -0.799 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.971 -0.646 0.633 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.313 -0.114 0.827 1.00 0.00 H new ATOM 0 HE ARG A 56 13.645 -0.619 3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.348 -1.978 1.817 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.341 -3.462 2.775 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.104 -2.945 4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.517 -4.005 4.002 1.00 0.00 H new ATOM 792 N CYS A 57 9.290 -1.468 -0.212 1.00 0.00 N ATOM 793 CA CYS A 57 7.907 -1.835 -0.615 1.00 0.00 C ATOM 794 C CYS A 57 7.879 -3.297 -1.032 1.00 0.00 C ATOM 795 O CYS A 57 8.839 -3.804 -1.575 1.00 0.00 O ATOM 796 CB CYS A 57 7.483 -0.979 -1.805 1.00 0.00 C ATOM 797 SG CYS A 57 5.904 -0.175 -1.448 1.00 0.00 S ATOM 0 H CYS A 57 9.747 -0.784 -0.815 1.00 0.00 H new ATOM 0 HA CYS A 57 7.229 -1.671 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.245 -0.228 -2.015 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.393 -1.599 -2.697 1.00 0.00 H new ATOM 802 N THR A 58 6.782 -3.968 -0.791 1.00 0.00 N ATOM 803 CA THR A 58 6.671 -5.403 -1.175 1.00 0.00 C ATOM 804 C THR A 58 6.537 -5.518 -2.694 1.00 0.00 C ATOM 805 O THR A 58 6.998 -6.465 -3.299 1.00 0.00 O ATOM 806 CB THR A 58 5.433 -6.012 -0.513 1.00 0.00 C ATOM 807 OG1 THR A 58 4.671 -4.981 0.100 1.00 0.00 O ATOM 808 CG2 THR A 58 5.865 -7.027 0.545 1.00 0.00 C ATOM 0 H THR A 58 5.954 -3.578 -0.341 1.00 0.00 H new ATOM 0 HA THR A 58 7.564 -5.935 -0.846 1.00 0.00 H new ATOM 0 HB THR A 58 4.827 -6.514 -1.267 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.249 -4.431 -0.592 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.982 -7.460 1.016 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.449 -7.817 0.074 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.472 -6.529 1.301 1.00 0.00 H new ATOM 816 N GLY A 59 5.903 -4.562 -3.314 1.00 0.00 N ATOM 817 CA GLY A 59 5.734 -4.617 -4.793 1.00 0.00 C ATOM 818 C GLY A 59 4.427 -5.340 -5.123 1.00 0.00 C ATOM 819 O GLY A 59 3.747 -5.013 -6.077 1.00 0.00 O ATOM 0 H GLY A 59 5.494 -3.745 -2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.721 -3.609 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.577 -5.138 -5.248 1.00 0.00 H new ATOM 823 N GLN A 60 4.068 -6.319 -4.339 1.00 0.00 N ATOM 824 CA GLN A 60 2.804 -7.062 -4.603 1.00 0.00 C ATOM 825 C GLN A 60 1.722 -6.592 -3.630 1.00 0.00 C ATOM 826 O GLN A 60 0.618 -7.099 -3.623 1.00 0.00 O ATOM 827 CB GLN A 60 3.042 -8.561 -4.404 1.00 0.00 C ATOM 828 CG GLN A 60 3.932 -9.093 -5.529 1.00 0.00 C ATOM 829 CD GLN A 60 4.631 -10.370 -5.060 1.00 0.00 C ATOM 830 OE1 GLN A 60 5.769 -10.617 -5.409 1.00 0.00 O ATOM 831 NE2 GLN A 60 3.993 -11.198 -4.281 1.00 0.00 N ATOM 0 H GLN A 60 4.596 -6.637 -3.526 1.00 0.00 H new ATOM 0 HA GLN A 60 2.482 -6.874 -5.627 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.514 -8.739 -3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.091 -9.093 -4.397 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.333 -9.298 -6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.671 -8.342 -5.809 1.00 0.00 H new ATOM 0 HE21 GLN A 60 3.038 -10.990 -3.989 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.449 -12.054 -3.964 1.00 0.00 H new ATOM 840 N SER A 61 2.029 -5.630 -2.803 1.00 0.00 N ATOM 841 CA SER A 61 1.014 -5.136 -1.829 1.00 0.00 C ATOM 842 C SER A 61 0.866 -3.619 -1.965 1.00 0.00 C ATOM 843 O SER A 61 1.819 -2.916 -2.231 1.00 0.00 O ATOM 844 CB SER A 61 1.465 -5.480 -0.409 1.00 0.00 C ATOM 845 OG SER A 61 2.296 -6.635 -0.447 1.00 0.00 O ATOM 0 H SER A 61 2.936 -5.166 -2.759 1.00 0.00 H new ATOM 0 HA SER A 61 0.054 -5.611 -2.033 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.008 -4.641 0.026 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.598 -5.662 0.226 1.00 0.00 H new ATOM 0 HG SER A 61 2.589 -6.858 0.461 1.00 0.00 H new ATOM 851 N ALA A 62 -0.324 -3.109 -1.782 1.00 0.00 N ATOM 852 CA ALA A 62 -0.526 -1.637 -1.900 1.00 0.00 C ATOM 853 C ALA A 62 0.096 -0.937 -0.694 1.00 0.00 C ATOM 854 O ALA A 62 0.837 0.015 -0.833 1.00 0.00 O ATOM 855 CB ALA A 62 -2.018 -1.317 -1.951 1.00 0.00 C ATOM 0 H ALA A 62 -1.161 -3.647 -1.557 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.050 -1.287 -2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.156 -0.239 -2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.467 -1.811 -2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.498 -1.673 -1.039 1.00 0.00 H new ATOM 861 N ASP A 63 -0.194 -1.397 0.493 1.00 0.00 N ATOM 862 CA ASP A 63 0.395 -0.741 1.691 1.00 0.00 C ATOM 863 C ASP A 63 1.832 -1.226 1.863 1.00 0.00 C ATOM 864 O ASP A 63 2.294 -2.091 1.146 1.00 0.00 O ATOM 865 CB ASP A 63 -0.419 -1.083 2.938 1.00 0.00 C ATOM 866 CG ASP A 63 -1.912 -1.009 2.615 1.00 0.00 C ATOM 867 OD1 ASP A 63 -2.242 -0.574 1.524 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.702 -1.387 3.465 1.00 0.00 O ATOM 0 H ASP A 63 -0.807 -2.190 0.682 1.00 0.00 H new ATOM 0 HA ASP A 63 0.381 0.340 1.555 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.162 -2.082 3.289 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.177 -0.390 3.744 1.00 0.00 H new ATOM 873 N CYS A 64 2.554 -0.664 2.790 1.00 0.00 N ATOM 874 CA CYS A 64 3.969 -1.086 2.977 1.00 0.00 C ATOM 875 C CYS A 64 4.121 -1.876 4.273 1.00 0.00 C ATOM 876 O CYS A 64 3.571 -1.516 5.295 1.00 0.00 O ATOM 877 CB CYS A 64 4.865 0.163 2.990 1.00 0.00 C ATOM 878 SG CYS A 64 6.445 -0.189 3.809 1.00 0.00 S ATOM 0 H CYS A 64 2.228 0.066 3.424 1.00 0.00 H new ATOM 0 HA CYS A 64 4.270 -1.735 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.046 0.497 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.356 0.977 3.506 1.00 0.00 H new ATOM 883 N PRO A 65 4.883 -2.936 4.179 1.00 0.00 N ATOM 884 CA PRO A 65 5.158 -3.818 5.316 1.00 0.00 C ATOM 885 C PRO A 65 6.242 -3.199 6.203 1.00 0.00 C ATOM 886 O PRO A 65 7.385 -3.083 5.809 1.00 0.00 O ATOM 887 CB PRO A 65 5.669 -5.096 4.653 1.00 0.00 C ATOM 888 CG PRO A 65 6.190 -4.702 3.257 1.00 0.00 C ATOM 889 CD PRO A 65 5.542 -3.356 2.919 1.00 0.00 C ATOM 0 HA PRO A 65 4.292 -3.990 5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.463 -5.548 5.248 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.871 -5.834 4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.277 -4.621 3.257 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.926 -5.457 2.516 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.286 -2.627 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.821 -3.455 2.108 1.00 0.00 H new ATOM 897 N ARG A 66 5.894 -2.795 7.393 1.00 0.00 N ATOM 898 CA ARG A 66 6.912 -2.180 8.290 1.00 0.00 C ATOM 899 C ARG A 66 7.722 -3.272 8.983 1.00 0.00 C ATOM 900 O ARG A 66 7.475 -4.451 8.819 1.00 0.00 O ATOM 901 CB ARG A 66 6.219 -1.329 9.356 1.00 0.00 C ATOM 902 CG ARG A 66 5.286 -2.212 10.187 1.00 0.00 C ATOM 903 CD ARG A 66 4.439 -1.336 11.112 1.00 0.00 C ATOM 904 NE ARG A 66 3.620 -2.205 12.004 1.00 0.00 N ATOM 905 CZ ARG A 66 4.065 -2.525 13.189 1.00 0.00 C ATOM 906 NH1 ARG A 66 4.279 -1.594 14.079 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.296 -3.776 13.482 1.00 0.00 N ATOM 0 H ARG A 66 4.954 -2.863 7.782 1.00 0.00 H new ATOM 0 HA ARG A 66 7.574 -1.555 7.690 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.962 -0.859 10.001 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.653 -0.526 8.884 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.641 -2.795 9.530 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.868 -2.922 10.774 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.083 -0.689 11.708 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.791 -0.687 10.523 1.00 0.00 H new ATOM 0 HE ARG A 66 2.713 -2.549 11.689 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.099 -0.617 13.848 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.627 -1.844 15.005 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.129 -4.502 12.785 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.644 -4.027 14.407 1.00 0.00 H new