USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=6 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 Single : A 7 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 11 ASN : amide:sc= -8.45! C(o=-8.5!,f=-23!) USER MOD Single : A 18 THR OG1 : rot 12:sc= 0.489! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -5.4! C(o=-5.4!,f=-8.4!) USER MOD Single : A 35 GLN : amide:sc= -0.186 K(o=-0.19,f=-3.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 160:sc= -2.29! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -3.2! C(o=-3.2!,f=-6.9!) USER MOD Single : A 58 THR OG1 : rot -172:sc= -1.14 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -89:sc= 0.237 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -14.390 -3.732 1.086 1.00 0.00 N ATOM 46 CA CYS A 4 -13.758 -2.390 0.996 1.00 0.00 C ATOM 47 C CYS A 4 -12.240 -2.551 0.895 1.00 0.00 C ATOM 48 O CYS A 4 -11.606 -3.128 1.757 1.00 0.00 O ATOM 49 CB CYS A 4 -14.111 -1.569 2.238 1.00 0.00 C ATOM 50 SG CYS A 4 -13.216 0.004 2.193 1.00 0.00 S ATOM 0 HA CYS A 4 -14.127 -1.872 0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.185 -1.388 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.850 -2.123 3.140 1.00 0.00 H new ATOM 55 N ASP A 5 -11.657 -2.047 -0.156 1.00 0.00 N ATOM 56 CA ASP A 5 -10.185 -2.168 -0.330 1.00 0.00 C ATOM 57 C ASP A 5 -9.529 -0.805 -0.085 1.00 0.00 C ATOM 58 O ASP A 5 -8.333 -0.707 0.103 1.00 0.00 O ATOM 59 CB ASP A 5 -9.885 -2.638 -1.755 1.00 0.00 C ATOM 60 CG ASP A 5 -8.565 -3.413 -1.772 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.545 -4.521 -1.263 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.597 -2.884 -2.292 1.00 0.00 O ATOM 0 H ASP A 5 -12.141 -1.554 -0.906 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.787 -2.891 0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.695 -3.271 -2.118 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.824 -1.781 -2.426 1.00 0.00 H new ATOM 67 N CYS A 6 -10.305 0.247 -0.082 1.00 0.00 N ATOM 68 CA CYS A 6 -9.726 1.600 0.156 1.00 0.00 C ATOM 69 C CYS A 6 -10.533 2.316 1.245 1.00 0.00 C ATOM 70 O CYS A 6 -11.742 2.416 1.169 1.00 0.00 O ATOM 71 CB CYS A 6 -9.767 2.415 -1.143 1.00 0.00 C ATOM 72 SG CYS A 6 -11.472 2.906 -1.512 1.00 0.00 S ATOM 0 H CYS A 6 -11.313 0.227 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.691 1.500 0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.138 3.300 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.364 1.824 -1.966 1.00 0.00 H new ATOM 77 N SER A 7 -9.876 2.808 2.260 1.00 0.00 N ATOM 78 CA SER A 7 -10.608 3.509 3.354 1.00 0.00 C ATOM 79 C SER A 7 -10.934 4.941 2.921 1.00 0.00 C ATOM 80 O SER A 7 -11.795 5.587 3.484 1.00 0.00 O ATOM 81 CB SER A 7 -9.735 3.545 4.608 1.00 0.00 C ATOM 82 OG SER A 7 -10.101 4.665 5.404 1.00 0.00 O ATOM 0 H SER A 7 -8.864 2.755 2.379 1.00 0.00 H new ATOM 0 HA SER A 7 -11.534 2.976 3.568 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.858 2.624 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.683 3.610 4.331 1.00 0.00 H new ATOM 0 HG SER A 7 -9.544 4.690 6.210 1.00 0.00 H new ATOM 88 N SER A 8 -10.254 5.443 1.928 1.00 0.00 N ATOM 89 CA SER A 8 -10.530 6.832 1.468 1.00 0.00 C ATOM 90 C SER A 8 -11.651 6.813 0.419 1.00 0.00 C ATOM 91 O SER A 8 -11.515 6.182 -0.609 1.00 0.00 O ATOM 92 CB SER A 8 -9.261 7.418 0.846 1.00 0.00 C ATOM 93 OG SER A 8 -8.127 6.733 1.362 1.00 0.00 O ATOM 0 H SER A 8 -9.521 4.952 1.416 1.00 0.00 H new ATOM 0 HA SER A 8 -10.839 7.443 2.316 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.296 7.322 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.190 8.482 1.070 1.00 0.00 H new ATOM 0 HG SER A 8 -7.312 7.104 0.965 1.00 0.00 H new ATOM 99 N PRO A 9 -12.726 7.508 0.708 1.00 0.00 N ATOM 100 CA PRO A 9 -13.884 7.587 -0.201 1.00 0.00 C ATOM 101 C PRO A 9 -13.596 8.570 -1.340 1.00 0.00 C ATOM 102 O PRO A 9 -14.192 8.503 -2.398 1.00 0.00 O ATOM 103 CB PRO A 9 -15.012 8.103 0.695 1.00 0.00 C ATOM 104 CG PRO A 9 -14.331 8.818 1.885 1.00 0.00 C ATOM 105 CD PRO A 9 -12.891 8.275 1.959 1.00 0.00 C ATOM 0 HA PRO A 9 -14.127 6.635 -0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.659 8.789 0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -15.639 7.282 1.042 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -14.331 9.898 1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.867 8.622 2.813 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.164 9.084 2.029 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.749 7.642 2.835 1.00 0.00 H new ATOM 113 N GLU A 10 -12.681 9.478 -1.134 1.00 0.00 N ATOM 114 CA GLU A 10 -12.348 10.458 -2.206 1.00 0.00 C ATOM 115 C GLU A 10 -11.199 9.901 -3.047 1.00 0.00 C ATOM 116 O GLU A 10 -10.382 10.634 -3.568 1.00 0.00 O ATOM 117 CB GLU A 10 -11.923 11.786 -1.572 1.00 0.00 C ATOM 118 CG GLU A 10 -12.420 12.947 -2.436 1.00 0.00 C ATOM 119 CD GLU A 10 -11.266 13.913 -2.719 1.00 0.00 C ATOM 120 OE1 GLU A 10 -10.187 13.686 -2.196 1.00 0.00 O ATOM 121 OE2 GLU A 10 -11.483 14.862 -3.453 1.00 0.00 O ATOM 0 H GLU A 10 -12.150 9.583 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.220 10.626 -2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.332 11.867 -0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.838 11.826 -1.480 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.827 12.567 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.229 13.471 -1.927 1.00 0.00 H new ATOM 128 N ASN A 11 -11.130 8.604 -3.175 1.00 0.00 N ATOM 129 CA ASN A 11 -10.038 7.984 -3.973 1.00 0.00 C ATOM 130 C ASN A 11 -10.617 7.469 -5.301 1.00 0.00 C ATOM 131 O ASN A 11 -11.599 6.755 -5.305 1.00 0.00 O ATOM 132 CB ASN A 11 -9.440 6.822 -3.161 1.00 0.00 C ATOM 133 CG ASN A 11 -8.802 5.786 -4.091 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.419 6.098 -5.201 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.674 4.553 -3.678 1.00 0.00 N ATOM 0 H ASN A 11 -11.787 7.945 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.257 8.713 -4.190 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.692 7.204 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.220 6.350 -2.563 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.252 3.852 -4.288 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.996 4.291 -2.746 1.00 0.00 H new ATOM 142 N PRO A 12 -9.993 7.849 -6.390 1.00 0.00 N ATOM 143 CA PRO A 12 -10.430 7.440 -7.737 1.00 0.00 C ATOM 144 C PRO A 12 -9.976 6.009 -8.042 1.00 0.00 C ATOM 145 O PRO A 12 -10.711 5.220 -8.602 1.00 0.00 O ATOM 146 CB PRO A 12 -9.729 8.440 -8.661 1.00 0.00 C ATOM 147 CG PRO A 12 -8.513 8.983 -7.873 1.00 0.00 C ATOM 148 CD PRO A 12 -8.799 8.719 -6.383 1.00 0.00 C ATOM 0 HA PRO A 12 -11.514 7.444 -7.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.409 7.958 -9.585 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.403 9.249 -8.941 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.595 8.485 -8.185 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.376 10.048 -8.058 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.954 8.232 -5.896 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.986 9.647 -5.843 1.00 0.00 H new ATOM 156 N CYS A 13 -8.767 5.673 -7.685 1.00 0.00 N ATOM 157 CA CYS A 13 -8.264 4.297 -7.958 1.00 0.00 C ATOM 158 C CYS A 13 -9.273 3.266 -7.443 1.00 0.00 C ATOM 159 O CYS A 13 -9.395 2.180 -7.978 1.00 0.00 O ATOM 160 CB CYS A 13 -6.920 4.097 -7.251 1.00 0.00 C ATOM 161 SG CYS A 13 -5.656 5.133 -8.031 1.00 0.00 S ATOM 0 H CYS A 13 -8.106 6.292 -7.216 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.134 4.166 -9.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.012 4.353 -6.195 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.625 3.049 -7.300 1.00 0.00 H new ATOM 166 N CYS A 14 -10.000 3.589 -6.406 1.00 0.00 N ATOM 167 CA CYS A 14 -10.989 2.612 -5.871 1.00 0.00 C ATOM 168 C CYS A 14 -12.415 3.138 -6.059 1.00 0.00 C ATOM 169 O CYS A 14 -12.647 4.114 -6.745 1.00 0.00 O ATOM 170 CB CYS A 14 -10.711 2.352 -4.382 1.00 0.00 C ATOM 171 SG CYS A 14 -11.366 3.702 -3.367 1.00 0.00 S ATOM 0 H CYS A 14 -9.952 4.479 -5.911 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.892 1.676 -6.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.167 1.409 -4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.638 2.254 -4.218 1.00 0.00 H new ATOM 176 N ASP A 15 -13.369 2.481 -5.462 1.00 0.00 N ATOM 177 CA ASP A 15 -14.787 2.906 -5.601 1.00 0.00 C ATOM 178 C ASP A 15 -15.390 3.130 -4.216 1.00 0.00 C ATOM 179 O ASP A 15 -15.440 2.228 -3.399 1.00 0.00 O ATOM 180 CB ASP A 15 -15.575 1.803 -6.307 1.00 0.00 C ATOM 181 CG ASP A 15 -16.873 2.384 -6.871 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.240 3.473 -6.459 1.00 0.00 O ATOM 183 OD2 ASP A 15 -17.479 1.730 -7.704 1.00 0.00 O ATOM 0 H ASP A 15 -13.224 1.658 -4.877 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.833 3.829 -6.179 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.978 1.372 -7.111 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -15.798 0.997 -5.608 1.00 0.00 H new ATOM 188 N ALA A 16 -15.857 4.320 -3.953 1.00 0.00 N ATOM 189 CA ALA A 16 -16.468 4.604 -2.626 1.00 0.00 C ATOM 190 C ALA A 16 -17.802 3.860 -2.519 1.00 0.00 C ATOM 191 O ALA A 16 -18.224 3.470 -1.450 1.00 0.00 O ATOM 192 CB ALA A 16 -16.711 6.108 -2.489 1.00 0.00 C ATOM 0 H ALA A 16 -15.841 5.108 -4.601 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.797 4.272 -1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.159 6.317 -1.517 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.763 6.639 -2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.385 6.441 -3.278 1.00 0.00 H new ATOM 198 N ALA A 17 -18.466 3.658 -3.626 1.00 0.00 N ATOM 199 CA ALA A 17 -19.769 2.936 -3.593 1.00 0.00 C ATOM 200 C ALA A 17 -19.573 1.575 -2.923 1.00 0.00 C ATOM 201 O ALA A 17 -20.234 1.245 -1.958 1.00 0.00 O ATOM 202 CB ALA A 17 -20.277 2.732 -5.022 1.00 0.00 C ATOM 0 H ALA A 17 -18.162 3.962 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.497 3.521 -3.031 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.230 2.204 -4.997 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.412 3.701 -5.502 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.552 2.145 -5.586 1.00 0.00 H new ATOM 208 N THR A 18 -18.662 0.786 -3.422 1.00 0.00 N ATOM 209 CA THR A 18 -18.416 -0.550 -2.808 1.00 0.00 C ATOM 210 C THR A 18 -17.165 -0.477 -1.927 1.00 0.00 C ATOM 211 O THR A 18 -16.804 -1.429 -1.266 1.00 0.00 O ATOM 212 CB THR A 18 -18.211 -1.598 -3.906 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.438 -2.674 -3.393 1.00 0.00 O ATOM 214 CG2 THR A 18 -17.485 -0.968 -5.095 1.00 0.00 C ATOM 0 H THR A 18 -18.077 1.008 -4.228 1.00 0.00 H new ATOM 0 HA THR A 18 -19.276 -0.834 -2.202 1.00 0.00 H new ATOM 0 HB THR A 18 -19.181 -1.970 -4.235 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.370 -2.593 -2.419 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.342 -1.718 -5.873 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.080 -0.145 -5.490 1.00 0.00 H new ATOM 0 HG23 THR A 18 -16.515 -0.592 -4.771 1.00 0.00 H new ATOM 222 N CYS A 19 -16.504 0.650 -1.911 1.00 0.00 N ATOM 223 CA CYS A 19 -15.281 0.790 -1.070 1.00 0.00 C ATOM 224 C CYS A 19 -14.172 -0.119 -1.609 1.00 0.00 C ATOM 225 O CYS A 19 -13.193 -0.371 -0.940 1.00 0.00 O ATOM 226 CB CYS A 19 -15.612 0.395 0.373 1.00 0.00 C ATOM 227 SG CYS A 19 -14.573 1.342 1.515 1.00 0.00 S ATOM 0 H CYS A 19 -16.759 1.481 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.939 1.825 -1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.665 0.585 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.447 -0.673 0.515 1.00 0.00 H new ATOM 232 N LYS A 20 -14.310 -0.607 -2.814 1.00 0.00 N ATOM 233 CA LYS A 20 -13.247 -1.498 -3.376 1.00 0.00 C ATOM 234 C LYS A 20 -12.707 -0.905 -4.682 1.00 0.00 C ATOM 235 O LYS A 20 -13.074 0.177 -5.075 1.00 0.00 O ATOM 236 CB LYS A 20 -13.815 -2.896 -3.648 1.00 0.00 C ATOM 237 CG LYS A 20 -14.329 -3.518 -2.343 1.00 0.00 C ATOM 238 CD LYS A 20 -13.594 -4.834 -2.080 1.00 0.00 C ATOM 239 CE LYS A 20 -14.367 -5.989 -2.719 1.00 0.00 C ATOM 240 NZ LYS A 20 -14.168 -7.227 -1.914 1.00 0.00 N ATOM 0 H LYS A 20 -15.104 -0.431 -3.430 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.438 -1.576 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.625 -2.833 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.045 -3.532 -4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.172 -2.829 -1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.402 -3.696 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.585 -4.787 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.495 -4.999 -1.007 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.428 -5.744 -2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.024 -6.148 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.694 -8.012 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.156 -7.463 -1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.516 -7.071 -0.946 1.00 0.00 H new ATOM 254 N LEU A 21 -11.832 -1.606 -5.352 1.00 0.00 N ATOM 255 CA LEU A 21 -11.257 -1.075 -6.625 1.00 0.00 C ATOM 256 C LEU A 21 -12.372 -0.817 -7.643 1.00 0.00 C ATOM 257 O LEU A 21 -13.234 -1.647 -7.857 1.00 0.00 O ATOM 258 CB LEU A 21 -10.275 -2.099 -7.199 1.00 0.00 C ATOM 259 CG LEU A 21 -8.856 -1.758 -6.742 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.349 -2.847 -5.794 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.932 -1.673 -7.960 1.00 0.00 C ATOM 0 H LEU A 21 -11.489 -2.525 -5.073 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.741 -0.137 -6.419 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.544 -3.102 -6.867 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.328 -2.098 -8.288 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.864 -0.799 -6.224 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.338 -2.604 -5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.005 -2.908 -4.926 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.343 -3.806 -6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.921 -1.430 -7.633 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.925 -2.631 -8.479 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.291 -0.897 -8.636 1.00 0.00 H new ATOM 273 N ARG A 22 -12.362 0.333 -8.274 1.00 0.00 N ATOM 274 CA ARG A 22 -13.425 0.642 -9.279 1.00 0.00 C ATOM 275 C ARG A 22 -13.012 0.116 -10.660 1.00 0.00 C ATOM 276 O ARG A 22 -13.727 -0.665 -11.256 1.00 0.00 O ATOM 277 CB ARG A 22 -13.652 2.156 -9.358 1.00 0.00 C ATOM 278 CG ARG A 22 -15.133 2.468 -9.140 1.00 0.00 C ATOM 279 CD ARG A 22 -15.721 3.077 -10.414 1.00 0.00 C ATOM 280 NE ARG A 22 -17.094 3.579 -10.136 1.00 0.00 N ATOM 281 CZ ARG A 22 -17.799 4.111 -11.096 1.00 0.00 C ATOM 282 NH1 ARG A 22 -17.503 5.302 -11.540 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.798 3.452 -11.613 1.00 0.00 N ATOM 0 H ARG A 22 -11.667 1.067 -8.137 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.350 0.155 -8.969 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.049 2.663 -8.605 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.331 2.531 -10.330 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.672 1.558 -8.877 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.251 3.160 -8.306 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.089 3.892 -10.766 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.749 2.330 -11.207 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.483 3.507 -9.196 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.720 5.817 -11.136 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.054 5.718 -12.291 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.028 2.521 -11.267 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.349 3.868 -12.364 1.00 0.00 H new ATOM 297 N PRO A 23 -11.874 0.563 -11.139 1.00 0.00 N ATOM 298 CA PRO A 23 -11.360 0.151 -12.457 1.00 0.00 C ATOM 299 C PRO A 23 -10.682 -1.216 -12.357 1.00 0.00 C ATOM 300 O PRO A 23 -10.833 -1.927 -11.384 1.00 0.00 O ATOM 301 CB PRO A 23 -10.330 1.231 -12.794 1.00 0.00 C ATOM 302 CG PRO A 23 -9.892 1.851 -11.446 1.00 0.00 C ATOM 303 CD PRO A 23 -10.993 1.512 -10.423 1.00 0.00 C ATOM 0 HA PRO A 23 -12.142 0.058 -13.210 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.477 0.803 -13.321 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.761 1.989 -13.448 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.931 1.446 -11.128 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.769 2.930 -11.538 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.575 1.064 -9.521 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.537 2.404 -10.113 1.00 0.00 H new ATOM 311 N GLY A 24 -9.920 -1.581 -13.351 1.00 0.00 N ATOM 312 CA GLY A 24 -9.215 -2.891 -13.307 1.00 0.00 C ATOM 313 C GLY A 24 -7.830 -2.677 -12.693 1.00 0.00 C ATOM 314 O GLY A 24 -6.881 -3.364 -13.014 1.00 0.00 O ATOM 0 H GLY A 24 -9.756 -1.028 -14.192 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.785 -3.608 -12.716 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.124 -3.306 -14.311 1.00 0.00 H new ATOM 318 N ALA A 25 -7.713 -1.719 -11.812 1.00 0.00 N ATOM 319 CA ALA A 25 -6.398 -1.440 -11.172 1.00 0.00 C ATOM 320 C ALA A 25 -6.055 -2.557 -10.184 1.00 0.00 C ATOM 321 O ALA A 25 -6.865 -3.414 -9.892 1.00 0.00 O ATOM 322 CB ALA A 25 -6.474 -0.105 -10.426 1.00 0.00 C ATOM 0 H ALA A 25 -8.477 -1.116 -11.508 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.625 -1.390 -11.939 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.513 0.104 -9.955 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.714 0.692 -11.130 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.249 -0.159 -9.661 1.00 0.00 H new ATOM 328 N GLN A 26 -4.858 -2.549 -9.669 1.00 0.00 N ATOM 329 CA GLN A 26 -4.451 -3.604 -8.698 1.00 0.00 C ATOM 330 C GLN A 26 -4.747 -3.128 -7.277 1.00 0.00 C ATOM 331 O GLN A 26 -5.257 -3.861 -6.453 1.00 0.00 O ATOM 332 CB GLN A 26 -2.949 -3.854 -8.831 1.00 0.00 C ATOM 333 CG GLN A 26 -2.707 -5.222 -9.462 1.00 0.00 C ATOM 334 CD GLN A 26 -2.837 -6.308 -8.394 1.00 0.00 C ATOM 335 OE1 GLN A 26 -3.774 -6.309 -7.621 1.00 0.00 O ATOM 336 NE2 GLN A 26 -1.925 -7.240 -8.316 1.00 0.00 N ATOM 0 H GLN A 26 -4.141 -1.855 -9.879 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.004 -4.521 -8.903 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.494 -3.075 -9.443 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.475 -3.806 -7.851 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.426 -5.397 -10.263 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.715 -5.256 -9.911 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.138 -7.239 -8.965 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.000 -7.969 -7.606 1.00 0.00 H new ATOM 345 N CYS A 27 -4.409 -1.906 -6.987 1.00 0.00 N ATOM 346 CA CYS A 27 -4.639 -1.361 -5.622 1.00 0.00 C ATOM 347 C CYS A 27 -5.326 0.003 -5.720 1.00 0.00 C ATOM 348 O CYS A 27 -5.031 0.795 -6.592 1.00 0.00 O ATOM 349 CB CYS A 27 -3.287 -1.205 -4.934 1.00 0.00 C ATOM 350 SG CYS A 27 -2.227 -0.183 -5.977 1.00 0.00 S ATOM 0 H CYS A 27 -3.979 -1.254 -7.643 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.276 -2.036 -5.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.412 -0.744 -3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.830 -2.181 -4.771 1.00 0.00 H new ATOM 355 N GLY A 28 -6.229 0.289 -4.823 1.00 0.00 N ATOM 356 CA GLY A 28 -6.917 1.609 -4.853 1.00 0.00 C ATOM 357 C GLY A 28 -6.077 2.587 -4.059 1.00 0.00 C ATOM 358 O GLY A 28 -5.986 3.758 -4.371 1.00 0.00 O ATOM 0 H GLY A 28 -6.520 -0.335 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.037 1.954 -5.880 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.916 1.529 -4.425 1.00 0.00 H new ATOM 362 N GLU A 29 -5.451 2.101 -3.037 1.00 0.00 N ATOM 363 CA GLU A 29 -4.596 2.971 -2.208 1.00 0.00 C ATOM 364 C GLU A 29 -3.441 2.133 -1.660 1.00 0.00 C ATOM 365 O GLU A 29 -3.344 0.953 -1.930 1.00 0.00 O ATOM 366 CB GLU A 29 -5.434 3.539 -1.071 1.00 0.00 C ATOM 367 CG GLU A 29 -5.943 2.398 -0.190 1.00 0.00 C ATOM 368 CD GLU A 29 -5.352 2.529 1.214 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.024 3.641 1.597 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.239 1.516 1.884 1.00 0.00 O ATOM 0 H GLU A 29 -5.496 1.127 -2.738 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.192 3.796 -2.794 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.838 4.232 -0.477 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.275 4.105 -1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.032 2.422 -0.141 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.664 1.438 -0.624 1.00 0.00 H new ATOM 377 N GLY A 30 -2.563 2.719 -0.899 1.00 0.00 N ATOM 378 CA GLY A 30 -1.426 1.924 -0.357 1.00 0.00 C ATOM 379 C GLY A 30 -0.166 2.789 -0.317 1.00 0.00 C ATOM 380 O GLY A 30 0.008 3.682 -1.121 1.00 0.00 O ATOM 0 H GLY A 30 -2.581 3.703 -0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.665 1.566 0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.256 1.045 -0.978 1.00 0.00 H new ATOM 384 N LEU A 31 0.720 2.523 0.601 1.00 0.00 N ATOM 385 CA LEU A 31 1.971 3.327 0.667 1.00 0.00 C ATOM 386 C LEU A 31 2.678 3.235 -0.681 1.00 0.00 C ATOM 387 O LEU A 31 3.437 4.107 -1.058 1.00 0.00 O ATOM 388 CB LEU A 31 2.894 2.769 1.751 1.00 0.00 C ATOM 389 CG LEU A 31 2.666 3.528 3.057 1.00 0.00 C ATOM 390 CD1 LEU A 31 1.330 3.103 3.668 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.801 3.208 4.031 1.00 0.00 C ATOM 0 H LEU A 31 0.633 1.789 1.304 1.00 0.00 H new ATOM 0 HA LEU A 31 1.728 4.363 0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.700 1.706 1.897 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.935 2.863 1.441 1.00 0.00 H new ATOM 0 HG LEU A 31 2.647 4.600 2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.167 3.645 4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.523 3.329 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.346 2.032 3.869 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.642 3.748 4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.819 2.136 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.752 3.512 3.594 1.00 0.00 H new ATOM 403 N CYS A 32 2.443 2.176 -1.406 1.00 0.00 N ATOM 404 CA CYS A 32 3.113 2.023 -2.723 1.00 0.00 C ATOM 405 C CYS A 32 2.080 1.945 -3.847 1.00 0.00 C ATOM 406 O CYS A 32 2.412 1.657 -4.979 1.00 0.00 O ATOM 407 CB CYS A 32 3.956 0.751 -2.722 1.00 0.00 C ATOM 408 SG CYS A 32 5.532 1.072 -1.901 1.00 0.00 S ATOM 0 H CYS A 32 1.818 1.414 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 32 3.751 2.891 -2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.424 -0.050 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.128 0.416 -3.745 1.00 0.00 H new ATOM 413 N CYS A 33 0.833 2.203 -3.567 1.00 0.00 N ATOM 414 CA CYS A 33 -0.173 2.137 -4.658 1.00 0.00 C ATOM 415 C CYS A 33 -0.048 3.385 -5.532 1.00 0.00 C ATOM 416 O CYS A 33 -0.498 4.456 -5.178 1.00 0.00 O ATOM 417 CB CYS A 33 -1.588 2.041 -4.086 1.00 0.00 C ATOM 418 SG CYS A 33 -2.725 1.691 -5.438 1.00 0.00 S ATOM 0 H CYS A 33 0.473 2.452 -2.646 1.00 0.00 H new ATOM 0 HA CYS A 33 0.013 1.246 -5.257 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.640 1.254 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.862 2.973 -3.592 1.00 0.00 H new ATOM 423 N GLU A 34 0.572 3.248 -6.672 1.00 0.00 N ATOM 424 CA GLU A 34 0.746 4.414 -7.580 1.00 0.00 C ATOM 425 C GLU A 34 -0.018 4.157 -8.881 1.00 0.00 C ATOM 426 O GLU A 34 0.028 3.077 -9.435 1.00 0.00 O ATOM 427 CB GLU A 34 2.236 4.592 -7.883 1.00 0.00 C ATOM 428 CG GLU A 34 2.441 5.821 -8.768 1.00 0.00 C ATOM 429 CD GLU A 34 2.447 7.082 -7.901 1.00 0.00 C ATOM 430 OE1 GLU A 34 2.539 6.946 -6.691 1.00 0.00 O ATOM 431 OE2 GLU A 34 2.360 8.162 -8.461 1.00 0.00 O ATOM 0 H GLU A 34 0.968 2.372 -7.014 1.00 0.00 H new ATOM 0 HA GLU A 34 0.360 5.317 -7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.795 4.704 -6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.624 3.704 -8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.382 5.737 -9.312 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.647 5.883 -9.512 1.00 0.00 H new ATOM 438 N GLN A 35 -0.725 5.137 -9.371 1.00 0.00 N ATOM 439 CA GLN A 35 -1.494 4.939 -10.631 1.00 0.00 C ATOM 440 C GLN A 35 -2.532 3.832 -10.420 1.00 0.00 C ATOM 441 O GLN A 35 -2.953 3.174 -11.350 1.00 0.00 O ATOM 442 CB GLN A 35 -0.538 4.534 -11.757 1.00 0.00 C ATOM 443 CG GLN A 35 0.460 5.665 -12.016 1.00 0.00 C ATOM 444 CD GLN A 35 -0.137 6.656 -13.016 1.00 0.00 C ATOM 445 OE1 GLN A 35 -1.312 6.963 -12.957 1.00 0.00 O ATOM 446 NE2 GLN A 35 0.626 7.174 -13.939 1.00 0.00 N ATOM 0 H GLN A 35 -0.803 6.065 -8.954 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.997 5.867 -10.901 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.007 3.622 -11.486 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.101 4.317 -12.665 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.699 6.174 -11.082 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.393 5.258 -12.405 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.612 6.917 -13.989 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.237 7.836 -14.610 1.00 0.00 H new ATOM 455 N CYS A 36 -2.942 3.621 -9.198 1.00 0.00 N ATOM 456 CA CYS A 36 -3.947 2.557 -8.917 1.00 0.00 C ATOM 457 C CYS A 36 -3.322 1.183 -9.177 1.00 0.00 C ATOM 458 O CYS A 36 -4.011 0.187 -9.278 1.00 0.00 O ATOM 459 CB CYS A 36 -5.167 2.739 -9.826 1.00 0.00 C ATOM 460 SG CYS A 36 -5.584 4.497 -9.947 1.00 0.00 S ATOM 0 H CYS A 36 -2.623 4.141 -8.381 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.260 2.627 -7.875 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.957 2.336 -10.817 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.015 2.181 -9.428 1.00 0.00 H new ATOM 465 N LYS A 37 -2.022 1.120 -9.288 1.00 0.00 N ATOM 466 CA LYS A 37 -1.358 -0.192 -9.541 1.00 0.00 C ATOM 467 C LYS A 37 -0.340 -0.473 -8.436 1.00 0.00 C ATOM 468 O LYS A 37 0.005 0.395 -7.660 1.00 0.00 O ATOM 469 CB LYS A 37 -0.650 -0.154 -10.898 1.00 0.00 C ATOM 470 CG LYS A 37 -1.592 0.446 -11.946 1.00 0.00 C ATOM 471 CD LYS A 37 -2.064 -0.653 -12.901 1.00 0.00 C ATOM 472 CE LYS A 37 -0.924 -1.032 -13.849 1.00 0.00 C ATOM 473 NZ LYS A 37 -1.490 -1.583 -15.113 1.00 0.00 N ATOM 0 H LYS A 37 -1.392 1.919 -9.215 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.108 -0.983 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.261 0.440 -10.829 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.352 -1.160 -11.194 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.449 0.909 -11.457 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.080 1.231 -12.503 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.386 -1.527 -12.335 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.926 -0.308 -13.472 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.310 -0.158 -14.064 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.275 -1.769 -13.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.715 -1.840 -15.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.058 -2.428 -14.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.092 -0.866 -15.565 1.00 0.00 H new ATOM 487 N PHE A 38 0.137 -1.685 -8.353 1.00 0.00 N ATOM 488 CA PHE A 38 1.126 -2.026 -7.292 1.00 0.00 C ATOM 489 C PHE A 38 2.518 -1.543 -7.695 1.00 0.00 C ATOM 490 O PHE A 38 2.996 -1.827 -8.776 1.00 0.00 O ATOM 491 CB PHE A 38 1.165 -3.543 -7.097 1.00 0.00 C ATOM 492 CG PHE A 38 0.042 -3.968 -6.182 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.164 -3.300 -4.971 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.790 -5.035 -6.543 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.202 -3.697 -4.121 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.828 -5.432 -5.692 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.034 -4.763 -4.481 1.00 0.00 C ATOM 0 H PHE A 38 -0.116 -2.454 -8.974 1.00 0.00 H new ATOM 0 HA PHE A 38 0.827 -1.538 -6.364 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.072 -4.045 -8.060 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.124 -3.840 -6.673 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.478 -2.478 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.631 -5.552 -7.478 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.361 -3.180 -3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.470 -6.255 -5.970 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.835 -5.069 -3.824 1.00 0.00 H new ATOM 507 N SER A 39 3.176 -0.827 -6.827 1.00 0.00 N ATOM 508 CA SER A 39 4.548 -0.342 -7.146 1.00 0.00 C ATOM 509 C SER A 39 5.449 -1.554 -7.390 1.00 0.00 C ATOM 510 O SER A 39 5.020 -2.566 -7.907 1.00 0.00 O ATOM 511 CB SER A 39 5.097 0.452 -5.959 1.00 0.00 C ATOM 512 OG SER A 39 5.543 -0.457 -4.961 1.00 0.00 O ATOM 0 H SER A 39 2.823 -0.556 -5.909 1.00 0.00 H new ATOM 0 HA SER A 39 4.519 0.295 -8.030 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.919 1.091 -6.281 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.325 1.106 -5.554 1.00 0.00 H new ATOM 0 HG SER A 39 6.170 -0.002 -4.361 1.00 0.00 H new ATOM 518 N ARG A 40 6.692 -1.469 -7.005 1.00 0.00 N ATOM 519 CA ARG A 40 7.605 -2.623 -7.199 1.00 0.00 C ATOM 520 C ARG A 40 8.163 -3.048 -5.839 1.00 0.00 C ATOM 521 O ARG A 40 8.183 -2.279 -4.899 1.00 0.00 O ATOM 522 CB ARG A 40 8.756 -2.217 -8.123 1.00 0.00 C ATOM 523 CG ARG A 40 9.565 -1.099 -7.465 1.00 0.00 C ATOM 524 CD ARG A 40 9.413 0.187 -8.277 1.00 0.00 C ATOM 525 NE ARG A 40 10.761 0.754 -8.564 1.00 0.00 N ATOM 526 CZ ARG A 40 10.905 1.664 -9.489 1.00 0.00 C ATOM 527 NH1 ARG A 40 9.856 2.251 -9.995 1.00 0.00 N ATOM 528 NH2 ARG A 40 12.099 1.984 -9.909 1.00 0.00 N ATOM 0 H ARG A 40 7.112 -0.650 -6.565 1.00 0.00 H new ATOM 0 HA ARG A 40 7.061 -3.453 -7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.397 -3.076 -8.323 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.365 -1.881 -9.083 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.220 -0.939 -6.443 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.616 -1.382 -7.406 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.887 -0.019 -9.209 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.812 0.910 -7.725 1.00 0.00 H new ATOM 0 HE ARG A 40 11.572 0.431 -8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.923 1.999 -9.668 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.968 2.962 -10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 40 12.919 1.523 -9.514 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.212 2.695 -10.632 1.00 0.00 H new ATOM 542 N ALA A 41 8.608 -4.266 -5.725 1.00 0.00 N ATOM 543 CA ALA A 41 9.157 -4.743 -4.426 1.00 0.00 C ATOM 544 C ALA A 41 10.480 -4.049 -4.150 1.00 0.00 C ATOM 545 O ALA A 41 11.168 -3.598 -5.046 1.00 0.00 O ATOM 546 CB ALA A 41 9.370 -6.257 -4.479 1.00 0.00 C ATOM 0 H ALA A 41 8.616 -4.955 -6.477 1.00 0.00 H new ATOM 0 HA ALA A 41 8.452 -4.509 -3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.772 -6.601 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.418 -6.752 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.072 -6.498 -5.277 1.00 0.00 H new ATOM 552 N GLY A 42 10.819 -3.938 -2.905 1.00 0.00 N ATOM 553 CA GLY A 42 12.069 -3.250 -2.525 1.00 0.00 C ATOM 554 C GLY A 42 11.890 -1.764 -2.815 1.00 0.00 C ATOM 555 O GLY A 42 12.839 -1.047 -3.064 1.00 0.00 O ATOM 0 H GLY A 42 10.274 -4.301 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.287 -3.410 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.912 -3.650 -3.088 1.00 0.00 H new ATOM 559 N LYS A 43 10.671 -1.301 -2.795 1.00 0.00 N ATOM 560 CA LYS A 43 10.424 0.141 -3.082 1.00 0.00 C ATOM 561 C LYS A 43 10.321 0.910 -1.764 1.00 0.00 C ATOM 562 O LYS A 43 9.539 0.580 -0.894 1.00 0.00 O ATOM 563 CB LYS A 43 9.131 0.277 -3.912 1.00 0.00 C ATOM 564 CG LYS A 43 8.485 1.662 -3.731 1.00 0.00 C ATOM 565 CD LYS A 43 8.525 2.416 -5.061 1.00 0.00 C ATOM 566 CE LYS A 43 7.712 3.708 -4.940 1.00 0.00 C ATOM 567 NZ LYS A 43 8.504 4.847 -5.484 1.00 0.00 N ATOM 0 H LYS A 43 9.839 -1.855 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 43 11.249 0.561 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.356 0.115 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.424 -0.497 -3.614 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.455 1.554 -3.392 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.016 2.226 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.556 2.646 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.120 1.792 -5.857 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.773 3.611 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.458 3.894 -3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.952 5.724 -5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.389 4.943 -4.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.725 4.670 -6.485 1.00 0.00 H new ATOM 581 N ILE A 44 11.110 1.939 -1.619 1.00 0.00 N ATOM 582 CA ILE A 44 11.075 2.749 -0.371 1.00 0.00 C ATOM 583 C ILE A 44 9.630 3.136 -0.059 1.00 0.00 C ATOM 584 O ILE A 44 9.012 3.907 -0.765 1.00 0.00 O ATOM 585 CB ILE A 44 11.925 4.007 -0.567 1.00 0.00 C ATOM 586 CG1 ILE A 44 11.564 5.055 0.490 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.663 4.574 -1.961 1.00 0.00 C ATOM 588 CD1 ILE A 44 11.615 4.416 1.879 1.00 0.00 C ATOM 0 H ILE A 44 11.782 2.255 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 44 11.475 2.170 0.461 1.00 0.00 H new ATOM 0 HB ILE A 44 12.979 3.751 -0.464 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.258 5.894 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 44 10.568 5.453 0.297 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.265 5.471 -2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.930 3.831 -2.712 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.607 4.826 -2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.358 5.161 2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.903 3.592 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.620 4.039 2.069 1.00 0.00 H new ATOM 600 N CYS A 45 9.096 2.606 1.002 1.00 0.00 N ATOM 601 CA CYS A 45 7.691 2.941 1.382 1.00 0.00 C ATOM 602 C CYS A 45 7.706 3.779 2.655 1.00 0.00 C ATOM 603 O CYS A 45 6.763 4.483 2.961 1.00 0.00 O ATOM 604 CB CYS A 45 6.878 1.669 1.622 1.00 0.00 C ATOM 605 SG CYS A 45 7.953 0.296 2.115 1.00 0.00 S ATOM 0 H CYS A 45 9.570 1.953 1.627 1.00 0.00 H new ATOM 0 HA CYS A 45 7.229 3.500 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.134 1.850 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.335 1.403 0.715 1.00 0.00 H new ATOM 610 N ARG A 46 8.771 3.711 3.399 1.00 0.00 N ATOM 611 CA ARG A 46 8.853 4.508 4.651 1.00 0.00 C ATOM 612 C ARG A 46 10.317 4.717 5.038 1.00 0.00 C ATOM 613 O ARG A 46 11.185 3.954 4.665 1.00 0.00 O ATOM 614 CB ARG A 46 8.128 3.769 5.776 1.00 0.00 C ATOM 615 CG ARG A 46 7.889 4.728 6.943 1.00 0.00 C ATOM 616 CD ARG A 46 6.876 4.116 7.910 1.00 0.00 C ATOM 617 NE ARG A 46 7.390 4.228 9.305 1.00 0.00 N ATOM 618 CZ ARG A 46 8.216 3.331 9.770 1.00 0.00 C ATOM 619 NH1 ARG A 46 7.755 2.211 10.255 1.00 0.00 N ATOM 620 NH2 ARG A 46 9.502 3.555 9.751 1.00 0.00 N ATOM 0 H ARG A 46 9.589 3.137 3.194 1.00 0.00 H new ATOM 0 HA ARG A 46 8.382 5.478 4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.178 3.375 5.414 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.721 2.917 6.107 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.827 4.927 7.461 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.521 5.684 6.572 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.918 4.628 7.822 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.703 3.070 7.658 1.00 0.00 H new ATOM 0 HE ARG A 46 7.096 5.006 9.896 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.750 2.037 10.270 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.400 1.509 10.619 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.861 4.431 9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.147 2.854 10.115 1.00 0.00 H new ATOM 634 N ILE A 47 10.596 5.749 5.788 1.00 0.00 N ATOM 635 CA ILE A 47 11.999 6.012 6.203 1.00 0.00 C ATOM 636 C ILE A 47 12.249 5.370 7.575 1.00 0.00 C ATOM 637 O ILE A 47 11.455 5.502 8.485 1.00 0.00 O ATOM 638 CB ILE A 47 12.235 7.533 6.254 1.00 0.00 C ATOM 639 CG1 ILE A 47 13.669 7.837 5.818 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.012 8.073 7.671 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.641 7.019 6.666 1.00 0.00 C ATOM 0 H ILE A 47 9.910 6.421 6.131 1.00 0.00 H new ATOM 0 HA ILE A 47 12.695 5.577 5.485 1.00 0.00 H new ATOM 0 HB ILE A 47 11.527 8.017 5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.799 7.597 4.763 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.877 8.901 5.931 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.185 9.149 7.682 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.988 7.867 7.982 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.705 7.588 8.359 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.664 7.234 6.357 1.00 0.00 H new ATOM 0 HD12 ILE A 47 14.517 7.281 7.717 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.437 5.957 6.531 1.00 0.00 H new ATOM 653 N ALA A 48 13.341 4.675 7.728 1.00 0.00 N ATOM 654 CA ALA A 48 13.634 4.023 9.035 1.00 0.00 C ATOM 655 C ALA A 48 14.416 4.988 9.930 1.00 0.00 C ATOM 656 O ALA A 48 15.383 5.593 9.511 1.00 0.00 O ATOM 657 CB ALA A 48 14.464 2.763 8.797 1.00 0.00 C ATOM 0 H ALA A 48 14.044 4.530 7.004 1.00 0.00 H new ATOM 0 HA ALA A 48 12.697 3.757 9.525 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.680 2.284 9.752 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.906 2.074 8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.399 3.031 8.306 1.00 0.00 H new ATOM 663 N ARG A 49 14.008 5.133 11.160 1.00 0.00 N ATOM 664 CA ARG A 49 14.729 6.054 12.083 1.00 0.00 C ATOM 665 C ARG A 49 15.787 5.270 12.860 1.00 0.00 C ATOM 666 O ARG A 49 15.482 4.328 13.565 1.00 0.00 O ATOM 667 CB ARG A 49 13.735 6.674 13.066 1.00 0.00 C ATOM 668 CG ARG A 49 13.112 5.572 13.926 1.00 0.00 C ATOM 669 CD ARG A 49 11.612 5.829 14.077 1.00 0.00 C ATOM 670 NE ARG A 49 11.378 7.286 14.285 1.00 0.00 N ATOM 671 CZ ARG A 49 11.476 7.799 15.481 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.601 7.488 16.398 1.00 0.00 N ATOM 673 NH2 ARG A 49 12.448 8.624 15.761 1.00 0.00 N ATOM 0 H ARG A 49 13.205 4.653 11.567 1.00 0.00 H new ATOM 0 HA ARG A 49 15.210 6.843 11.505 1.00 0.00 H new ATOM 0 HB2 ARG A 49 14.241 7.402 13.700 1.00 0.00 H new ATOM 0 HB3 ARG A 49 12.957 7.210 12.523 1.00 0.00 H new ATOM 0 HG2 ARG A 49 13.280 4.598 13.466 1.00 0.00 H new ATOM 0 HG3 ARG A 49 13.588 5.548 14.906 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.082 5.488 13.188 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.218 5.262 14.920 1.00 0.00 H new ATOM 0 HE ARG A 49 11.141 7.883 13.492 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.841 6.844 16.180 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.678 7.889 17.333 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.132 8.868 15.045 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.524 9.024 16.696 1.00 0.00 H new ATOM 687 N GLY A 50 17.029 5.651 12.743 1.00 0.00 N ATOM 688 CA GLY A 50 18.100 4.926 13.481 1.00 0.00 C ATOM 689 C GLY A 50 19.361 4.854 12.620 1.00 0.00 C ATOM 690 O GLY A 50 19.961 5.860 12.292 1.00 0.00 O ATOM 0 H GLY A 50 17.348 6.432 12.169 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.317 5.436 14.419 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.764 3.921 13.735 1.00 0.00 H new ATOM 694 N ASP A 51 19.772 3.671 12.253 1.00 0.00 N ATOM 695 CA ASP A 51 20.997 3.531 11.418 1.00 0.00 C ATOM 696 C ASP A 51 20.878 2.277 10.551 1.00 0.00 C ATOM 697 O ASP A 51 21.819 1.523 10.397 1.00 0.00 O ATOM 698 CB ASP A 51 22.217 3.404 12.331 1.00 0.00 C ATOM 699 CG ASP A 51 23.095 4.650 12.189 1.00 0.00 C ATOM 700 OD1 ASP A 51 22.548 5.710 11.933 1.00 0.00 O ATOM 701 OD2 ASP A 51 24.299 4.522 12.338 1.00 0.00 O ATOM 0 H ASP A 51 19.311 2.794 12.496 1.00 0.00 H new ATOM 0 HA ASP A 51 21.108 4.407 10.779 1.00 0.00 H new ATOM 0 HB2 ASP A 51 21.898 3.287 13.367 1.00 0.00 H new ATOM 0 HB3 ASP A 51 22.788 2.513 12.071 1.00 0.00 H new ATOM 706 N TRP A 52 19.726 2.047 9.988 1.00 0.00 N ATOM 707 CA TRP A 52 19.535 0.839 9.133 1.00 0.00 C ATOM 708 C TRP A 52 18.930 1.262 7.791 1.00 0.00 C ATOM 709 O TRP A 52 18.924 2.426 7.444 1.00 0.00 O ATOM 710 CB TRP A 52 18.601 -0.152 9.842 1.00 0.00 C ATOM 711 CG TRP A 52 17.704 0.583 10.789 1.00 0.00 C ATOM 712 CD1 TRP A 52 16.668 1.366 10.419 1.00 0.00 C ATOM 713 CD2 TRP A 52 17.750 0.623 12.245 1.00 0.00 C ATOM 714 NE1 TRP A 52 16.070 1.883 11.554 1.00 0.00 N ATOM 715 CE2 TRP A 52 16.701 1.454 12.705 1.00 0.00 C ATOM 716 CE3 TRP A 52 18.589 0.026 13.201 1.00 0.00 C ATOM 717 CZ2 TRP A 52 16.493 1.684 14.065 1.00 0.00 C ATOM 718 CZ3 TRP A 52 18.383 0.256 14.573 1.00 0.00 C ATOM 719 CH2 TRP A 52 17.336 1.083 15.003 1.00 0.00 C ATOM 0 H TRP A 52 18.905 2.644 10.082 1.00 0.00 H new ATOM 0 HA TRP A 52 20.496 0.356 8.959 1.00 0.00 H new ATOM 0 HB2 TRP A 52 18.004 -0.692 9.107 1.00 0.00 H new ATOM 0 HB3 TRP A 52 19.187 -0.894 10.384 1.00 0.00 H new ATOM 0 HD1 TRP A 52 16.357 1.557 9.403 1.00 0.00 H new ATOM 0 HE1 TRP A 52 15.262 2.505 11.542 1.00 0.00 H new ATOM 0 HE3 TRP A 52 19.398 -0.614 12.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 15.685 2.323 14.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 19.035 -0.207 15.299 1.00 0.00 H new ATOM 0 HH2 TRP A 52 17.181 1.255 16.058 1.00 0.00 H new ATOM 730 N ASN A 53 18.428 0.329 7.027 1.00 0.00 N ATOM 731 CA ASN A 53 17.834 0.686 5.704 1.00 0.00 C ATOM 732 C ASN A 53 16.424 1.254 5.899 1.00 0.00 C ATOM 733 O ASN A 53 15.795 1.052 6.920 1.00 0.00 O ATOM 734 CB ASN A 53 17.765 -0.565 4.825 1.00 0.00 C ATOM 735 CG ASN A 53 18.000 -0.177 3.363 1.00 0.00 C ATOM 736 OD1 ASN A 53 18.020 0.992 3.027 1.00 0.00 O ATOM 737 ND2 ASN A 53 18.182 -1.115 2.473 1.00 0.00 N ATOM 0 H ASN A 53 18.403 -0.664 7.260 1.00 0.00 H new ATOM 0 HA ASN A 53 18.457 1.439 5.222 1.00 0.00 H new ATOM 0 HB2 ASN A 53 18.515 -1.289 5.145 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.792 -1.045 4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 53 18.341 -0.867 1.496 1.00 0.00 H new ATOM 0 HD22 ASN A 53 18.165 -2.095 2.754 1.00 0.00 H new ATOM 744 N ASP A 54 15.924 1.962 4.920 1.00 0.00 N ATOM 745 CA ASP A 54 14.556 2.548 5.031 1.00 0.00 C ATOM 746 C ASP A 54 13.510 1.424 4.981 1.00 0.00 C ATOM 747 O ASP A 54 13.677 0.390 5.597 1.00 0.00 O ATOM 748 CB ASP A 54 14.331 3.519 3.868 1.00 0.00 C ATOM 749 CG ASP A 54 15.410 4.603 3.890 1.00 0.00 C ATOM 750 OD1 ASP A 54 16.559 4.273 3.646 1.00 0.00 O ATOM 751 OD2 ASP A 54 15.069 5.746 4.147 1.00 0.00 O ATOM 0 H ASP A 54 16.407 2.160 4.044 1.00 0.00 H new ATOM 0 HA ASP A 54 14.459 3.083 5.976 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.361 2.981 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.343 3.973 3.946 1.00 0.00 H new ATOM 756 N ASP A 55 12.431 1.613 4.262 1.00 0.00 N ATOM 757 CA ASP A 55 11.388 0.548 4.191 1.00 0.00 C ATOM 758 C ASP A 55 11.165 0.137 2.731 1.00 0.00 C ATOM 759 O ASP A 55 10.709 0.913 1.916 1.00 0.00 O ATOM 760 CB ASP A 55 10.081 1.079 4.782 1.00 0.00 C ATOM 761 CG ASP A 55 9.945 0.601 6.228 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.967 0.378 6.856 1.00 0.00 O ATOM 763 OD2 ASP A 55 8.822 0.467 6.684 1.00 0.00 O ATOM 0 H ASP A 55 12.229 2.456 3.724 1.00 0.00 H new ATOM 0 HA ASP A 55 11.718 -0.321 4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.069 2.168 4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.234 0.730 4.191 1.00 0.00 H new ATOM 768 N ARG A 56 11.487 -1.085 2.403 1.00 0.00 N ATOM 769 CA ARG A 56 11.311 -1.578 1.004 1.00 0.00 C ATOM 770 C ARG A 56 9.908 -2.171 0.834 1.00 0.00 C ATOM 771 O ARG A 56 9.466 -2.983 1.621 1.00 0.00 O ATOM 772 CB ARG A 56 12.368 -2.653 0.742 1.00 0.00 C ATOM 773 CG ARG A 56 13.442 -2.095 -0.200 1.00 0.00 C ATOM 774 CD ARG A 56 14.567 -1.447 0.593 1.00 0.00 C ATOM 775 NE ARG A 56 14.859 -2.247 1.817 1.00 0.00 N ATOM 776 CZ ARG A 56 14.962 -1.655 2.976 1.00 0.00 C ATOM 777 NH1 ARG A 56 15.312 -0.400 3.038 1.00 0.00 N ATOM 778 NH2 ARG A 56 14.713 -2.318 4.072 1.00 0.00 N ATOM 0 H ARG A 56 11.869 -1.772 3.052 1.00 0.00 H new ATOM 0 HA ARG A 56 11.427 -0.757 0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.822 -2.969 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.904 -3.535 0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.842 -2.898 -0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.997 -1.363 -0.874 1.00 0.00 H new ATOM 0 HD2 ARG A 56 15.462 -1.373 -0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 56 14.287 -0.431 0.871 1.00 0.00 H new ATOM 0 HE ARG A 56 14.978 -3.258 1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 56 15.505 0.119 2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.393 0.063 3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.438 -3.299 4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.794 -1.855 4.977 1.00 0.00 H new ATOM 792 N CYS A 57 9.201 -1.762 -0.191 1.00 0.00 N ATOM 793 CA CYS A 57 7.823 -2.296 -0.412 1.00 0.00 C ATOM 794 C CYS A 57 7.892 -3.738 -0.891 1.00 0.00 C ATOM 795 O CYS A 57 8.810 -4.124 -1.587 1.00 0.00 O ATOM 796 CB CYS A 57 7.100 -1.474 -1.479 1.00 0.00 C ATOM 797 SG CYS A 57 5.774 -0.528 -0.697 1.00 0.00 S ATOM 0 H CYS A 57 9.519 -1.083 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 57 7.283 -2.238 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.800 -0.801 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.691 -2.131 -2.247 1.00 0.00 H new ATOM 802 N THR A 58 6.911 -4.525 -0.537 1.00 0.00 N ATOM 803 CA THR A 58 6.888 -5.947 -0.977 1.00 0.00 C ATOM 804 C THR A 58 6.681 -5.999 -2.492 1.00 0.00 C ATOM 805 O THR A 58 6.918 -7.007 -3.127 1.00 0.00 O ATOM 806 CB THR A 58 5.740 -6.677 -0.275 1.00 0.00 C ATOM 807 OG1 THR A 58 5.120 -5.800 0.655 1.00 0.00 O ATOM 808 CG2 THR A 58 6.285 -7.901 0.460 1.00 0.00 C ATOM 0 H THR A 58 6.121 -4.240 0.042 1.00 0.00 H new ATOM 0 HA THR A 58 7.831 -6.429 -0.721 1.00 0.00 H new ATOM 0 HB THR A 58 5.007 -6.998 -1.015 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.471 -6.299 1.193 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.467 -8.420 0.959 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.759 -8.574 -0.255 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.019 -7.584 1.201 1.00 0.00 H new ATOM 816 N GLY A 59 6.243 -4.915 -3.073 1.00 0.00 N ATOM 817 CA GLY A 59 6.021 -4.893 -4.546 1.00 0.00 C ATOM 818 C GLY A 59 4.577 -5.290 -4.854 1.00 0.00 C ATOM 819 O GLY A 59 3.884 -4.619 -5.594 1.00 0.00 O ATOM 0 H GLY A 59 6.029 -4.043 -2.590 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.227 -3.898 -4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.710 -5.579 -5.038 1.00 0.00 H new ATOM 823 N GLN A 60 4.116 -6.373 -4.296 1.00 0.00 N ATOM 824 CA GLN A 60 2.717 -6.808 -4.562 1.00 0.00 C ATOM 825 C GLN A 60 1.801 -6.297 -3.450 1.00 0.00 C ATOM 826 O GLN A 60 0.633 -6.627 -3.397 1.00 0.00 O ATOM 827 CB GLN A 60 2.657 -8.336 -4.609 1.00 0.00 C ATOM 828 CG GLN A 60 3.526 -8.849 -5.759 1.00 0.00 C ATOM 829 CD GLN A 60 4.373 -10.026 -5.271 1.00 0.00 C ATOM 830 OE1 GLN A 60 4.124 -11.159 -5.631 1.00 0.00 O ATOM 831 NE2 GLN A 60 5.371 -9.802 -4.461 1.00 0.00 N ATOM 0 H GLN A 60 4.647 -6.976 -3.667 1.00 0.00 H new ATOM 0 HA GLN A 60 2.388 -6.401 -5.518 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.004 -8.753 -3.664 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.627 -8.666 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.897 -9.160 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.171 -8.051 -6.126 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.579 -8.850 -4.159 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.943 -10.579 -4.129 1.00 0.00 H new ATOM 840 N SER A 61 2.317 -5.500 -2.553 1.00 0.00 N ATOM 841 CA SER A 61 1.461 -4.984 -1.446 1.00 0.00 C ATOM 842 C SER A 61 1.373 -3.457 -1.512 1.00 0.00 C ATOM 843 O SER A 61 2.372 -2.765 -1.525 1.00 0.00 O ATOM 844 CB SER A 61 2.061 -5.402 -0.103 1.00 0.00 C ATOM 845 OG SER A 61 1.492 -4.612 0.932 1.00 0.00 O ATOM 0 H SER A 61 3.287 -5.186 -2.538 1.00 0.00 H new ATOM 0 HA SER A 61 0.459 -5.401 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 61 1.867 -6.459 0.082 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.143 -5.275 -0.120 1.00 0.00 H new ATOM 0 HG SER A 61 2.021 -3.795 1.049 1.00 0.00 H new ATOM 851 N ALA A 62 0.179 -2.926 -1.537 1.00 0.00 N ATOM 852 CA ALA A 62 0.013 -1.443 -1.582 1.00 0.00 C ATOM 853 C ALA A 62 0.569 -0.851 -0.292 1.00 0.00 C ATOM 854 O ALA A 62 1.203 0.186 -0.293 1.00 0.00 O ATOM 855 CB ALA A 62 -1.475 -1.104 -1.695 1.00 0.00 C ATOM 0 H ALA A 62 -0.692 -3.457 -1.528 1.00 0.00 H new ATOM 0 HA ALA A 62 0.544 -1.033 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.600 -0.022 -1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.880 -1.544 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.006 -1.504 -0.831 1.00 0.00 H new ATOM 861 N ASP A 63 0.347 -1.511 0.810 1.00 0.00 N ATOM 862 CA ASP A 63 0.877 -0.994 2.097 1.00 0.00 C ATOM 863 C ASP A 63 2.356 -1.357 2.179 1.00 0.00 C ATOM 864 O ASP A 63 2.926 -1.871 1.237 1.00 0.00 O ATOM 865 CB ASP A 63 0.125 -1.634 3.264 1.00 0.00 C ATOM 866 CG ASP A 63 -1.371 -1.347 3.127 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.861 -1.379 2.009 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.001 -1.100 4.141 1.00 0.00 O ATOM 0 H ASP A 63 -0.177 -2.384 0.873 1.00 0.00 H new ATOM 0 HA ASP A 63 0.747 0.087 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.300 -2.710 3.277 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.497 -1.240 4.210 1.00 0.00 H new ATOM 873 N CYS A 64 2.991 -1.091 3.281 1.00 0.00 N ATOM 874 CA CYS A 64 4.435 -1.426 3.378 1.00 0.00 C ATOM 875 C CYS A 64 4.721 -2.191 4.665 1.00 0.00 C ATOM 876 O CYS A 64 4.227 -1.845 5.721 1.00 0.00 O ATOM 877 CB CYS A 64 5.252 -0.139 3.328 1.00 0.00 C ATOM 878 SG CYS A 64 6.985 -0.510 3.686 1.00 0.00 S ATOM 0 H CYS A 64 2.580 -0.661 4.110 1.00 0.00 H new ATOM 0 HA CYS A 64 4.715 -2.064 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.164 0.322 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.865 0.578 4.052 1.00 0.00 H new ATOM 883 N PRO A 65 5.517 -3.221 4.527 1.00 0.00 N ATOM 884 CA PRO A 65 5.903 -4.079 5.650 1.00 0.00 C ATOM 885 C PRO A 65 6.997 -3.400 6.480 1.00 0.00 C ATOM 886 O PRO A 65 7.471 -2.333 6.144 1.00 0.00 O ATOM 887 CB PRO A 65 6.439 -5.335 4.962 1.00 0.00 C ATOM 888 CG PRO A 65 6.855 -4.925 3.536 1.00 0.00 C ATOM 889 CD PRO A 65 6.111 -3.623 3.229 1.00 0.00 C ATOM 0 HA PRO A 65 5.085 -4.291 6.339 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.289 -5.742 5.510 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.677 -6.114 4.933 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.934 -4.781 3.472 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.594 -5.701 2.817 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.789 -2.859 2.849 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.343 -3.774 2.471 1.00 0.00 H new ATOM 897 N ARG A 66 7.403 -4.007 7.563 1.00 0.00 N ATOM 898 CA ARG A 66 8.465 -3.387 8.404 1.00 0.00 C ATOM 899 C ARG A 66 9.571 -4.407 8.673 1.00 0.00 C ATOM 900 O ARG A 66 9.424 -5.583 8.404 1.00 0.00 O ATOM 901 CB ARG A 66 7.862 -2.924 9.733 1.00 0.00 C ATOM 902 CG ARG A 66 7.110 -4.083 10.391 1.00 0.00 C ATOM 903 CD ARG A 66 5.621 -3.984 10.050 1.00 0.00 C ATOM 904 NE ARG A 66 4.837 -4.836 10.989 1.00 0.00 N ATOM 905 CZ ARG A 66 4.636 -4.440 12.217 1.00 0.00 C ATOM 906 NH1 ARG A 66 4.386 -3.185 12.466 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.687 -5.300 13.195 1.00 0.00 N ATOM 0 H ARG A 66 7.046 -4.901 7.900 1.00 0.00 H new ATOM 0 HA ARG A 66 8.885 -2.530 7.878 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.650 -2.566 10.396 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.184 -2.088 9.564 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.511 -5.035 10.043 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.249 -4.054 11.472 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.289 -2.948 10.119 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.450 -4.305 9.022 1.00 0.00 H new ATOM 0 HE ARG A 66 4.458 -5.728 10.672 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.347 -2.511 11.701 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.229 -2.877 13.426 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.884 -6.282 13.001 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.530 -4.991 14.154 1.00 0.00 H new