USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 422 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 175:sc= 0.706 USER MOD Set 1.2: A 61 SER OG : rot 86:sc= 0.803 USER MOD Single : A 7 SER OG : rot -125:sc= 0.724 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.48! C(o=-2.5!,f=-6.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.034 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0376 K(o=-0.038,f=-1.5) USER MOD Single : A 35 GLN : amide:sc= -0.0135 X(o=-0.014,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.51 X(o=-0.51,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -13.692 -5.478 7.309 1.00 0.00 N ATOM 33 CA GLU A 3 -14.830 -5.066 6.439 1.00 0.00 C ATOM 34 C GLU A 3 -14.829 -3.544 6.280 1.00 0.00 C ATOM 35 O GLU A 3 -15.804 -2.954 5.858 1.00 0.00 O ATOM 36 CB GLU A 3 -16.147 -5.510 7.078 1.00 0.00 C ATOM 37 CG GLU A 3 -16.177 -7.036 7.178 1.00 0.00 C ATOM 38 CD GLU A 3 -17.311 -7.464 8.111 1.00 0.00 C ATOM 39 OE1 GLU A 3 -18.026 -6.595 8.581 1.00 0.00 O ATOM 40 OE2 GLU A 3 -17.445 -8.655 8.340 1.00 0.00 O ATOM 0 HA GLU A 3 -14.724 -5.533 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.250 -5.068 8.069 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -16.989 -5.157 6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.320 -7.473 6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.223 -7.405 7.555 1.00 0.00 H new ATOM 47 N CYS A 4 -13.742 -2.903 6.613 1.00 0.00 N ATOM 48 CA CYS A 4 -13.681 -1.419 6.479 1.00 0.00 C ATOM 49 C CYS A 4 -12.613 -1.040 5.448 1.00 0.00 C ATOM 50 O CYS A 4 -11.471 -1.440 5.550 1.00 0.00 O ATOM 51 CB CYS A 4 -13.296 -0.791 7.824 1.00 0.00 C ATOM 52 SG CYS A 4 -14.721 -0.647 8.918 1.00 0.00 S ATOM 0 H CYS A 4 -12.894 -3.342 6.972 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.658 -1.055 6.162 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.528 -1.398 8.303 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.864 0.196 7.656 1.00 0.00 H new ATOM 57 N ASP A 5 -12.970 -0.256 4.469 1.00 0.00 N ATOM 58 CA ASP A 5 -11.970 0.166 3.449 1.00 0.00 C ATOM 59 C ASP A 5 -11.466 1.563 3.814 1.00 0.00 C ATOM 60 O ASP A 5 -10.335 1.920 3.546 1.00 0.00 O ATOM 61 CB ASP A 5 -12.619 0.201 2.062 1.00 0.00 C ATOM 62 CG ASP A 5 -11.527 0.268 0.994 1.00 0.00 C ATOM 63 OD1 ASP A 5 -11.003 1.348 0.777 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.231 -0.763 0.412 1.00 0.00 O ATOM 0 H ASP A 5 -13.912 0.111 4.331 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.141 -0.541 3.430 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.235 -0.686 1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.279 1.065 1.978 1.00 0.00 H new ATOM 69 N CYS A 6 -12.300 2.353 4.437 1.00 0.00 N ATOM 70 CA CYS A 6 -11.875 3.727 4.835 1.00 0.00 C ATOM 71 C CYS A 6 -11.922 3.846 6.363 1.00 0.00 C ATOM 72 O CYS A 6 -12.300 2.920 7.053 1.00 0.00 O ATOM 73 CB CYS A 6 -12.815 4.762 4.199 1.00 0.00 C ATOM 74 SG CYS A 6 -14.399 4.793 5.080 1.00 0.00 S ATOM 0 H CYS A 6 -13.257 2.106 4.688 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.858 3.913 4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.354 5.749 4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.979 4.519 3.149 1.00 0.00 H new ATOM 79 N SER A 7 -11.539 4.973 6.899 1.00 0.00 N ATOM 80 CA SER A 7 -11.564 5.135 8.381 1.00 0.00 C ATOM 81 C SER A 7 -12.524 6.265 8.762 1.00 0.00 C ATOM 82 O SER A 7 -12.509 6.754 9.874 1.00 0.00 O ATOM 83 CB SER A 7 -10.159 5.472 8.878 1.00 0.00 C ATOM 84 OG SER A 7 -9.676 6.613 8.180 1.00 0.00 O ATOM 0 H SER A 7 -11.211 5.786 6.377 1.00 0.00 H new ATOM 0 HA SER A 7 -11.902 4.206 8.840 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.177 5.668 9.950 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.492 4.625 8.720 1.00 0.00 H new ATOM 0 HG SER A 7 -8.812 6.403 7.768 1.00 0.00 H new ATOM 90 N SER A 8 -13.363 6.685 7.852 1.00 0.00 N ATOM 91 CA SER A 8 -14.318 7.782 8.176 1.00 0.00 C ATOM 92 C SER A 8 -15.664 7.509 7.493 1.00 0.00 C ATOM 93 O SER A 8 -15.702 7.073 6.359 1.00 0.00 O ATOM 94 CB SER A 8 -13.755 9.111 7.672 1.00 0.00 C ATOM 95 OG SER A 8 -13.456 9.944 8.785 1.00 0.00 O ATOM 0 H SER A 8 -13.427 6.317 6.903 1.00 0.00 H new ATOM 0 HA SER A 8 -14.461 7.831 9.255 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.856 8.938 7.080 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.477 9.601 7.019 1.00 0.00 H new ATOM 0 HG SER A 8 -13.093 10.797 8.467 1.00 0.00 H new ATOM 101 N PRO A 9 -16.732 7.776 8.204 1.00 0.00 N ATOM 102 CA PRO A 9 -18.097 7.572 7.691 1.00 0.00 C ATOM 103 C PRO A 9 -18.493 8.720 6.757 1.00 0.00 C ATOM 104 O PRO A 9 -19.436 8.619 5.998 1.00 0.00 O ATOM 105 CB PRO A 9 -18.961 7.576 8.954 1.00 0.00 C ATOM 106 CG PRO A 9 -18.152 8.336 10.032 1.00 0.00 C ATOM 107 CD PRO A 9 -16.679 8.304 9.583 1.00 0.00 C ATOM 0 HA PRO A 9 -18.204 6.656 7.111 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.917 8.065 8.769 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -19.181 6.559 9.278 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.505 9.363 10.129 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -18.270 7.865 11.008 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -16.232 9.298 9.612 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -16.079 7.665 10.231 1.00 0.00 H new ATOM 115 N GLU A 10 -17.776 9.810 6.807 1.00 0.00 N ATOM 116 CA GLU A 10 -18.108 10.962 5.923 1.00 0.00 C ATOM 117 C GLU A 10 -17.280 10.872 4.639 1.00 0.00 C ATOM 118 O GLU A 10 -17.405 11.691 3.750 1.00 0.00 O ATOM 119 CB GLU A 10 -17.785 12.271 6.646 1.00 0.00 C ATOM 120 CG GLU A 10 -18.485 12.287 8.007 1.00 0.00 C ATOM 121 CD GLU A 10 -19.992 12.451 7.804 1.00 0.00 C ATOM 122 OE1 GLU A 10 -20.381 13.400 7.145 1.00 0.00 O ATOM 123 OE2 GLU A 10 -20.732 11.623 8.311 1.00 0.00 O ATOM 0 H GLU A 10 -16.975 9.952 7.422 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.169 10.936 5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.708 12.370 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.112 13.121 6.047 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.278 11.362 8.545 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.099 13.103 8.617 1.00 0.00 H new ATOM 130 N ASN A 11 -16.436 9.883 4.537 1.00 0.00 N ATOM 131 CA ASN A 11 -15.603 9.738 3.314 1.00 0.00 C ATOM 132 C ASN A 11 -16.494 9.302 2.143 1.00 0.00 C ATOM 133 O ASN A 11 -17.184 8.306 2.236 1.00 0.00 O ATOM 134 CB ASN A 11 -14.532 8.674 3.565 1.00 0.00 C ATOM 135 CG ASN A 11 -13.351 8.898 2.618 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.138 9.995 2.142 1.00 0.00 O ATOM 137 ND2 ASN A 11 -12.567 7.897 2.325 1.00 0.00 N ATOM 0 H ASN A 11 -16.288 9.169 5.250 1.00 0.00 H new ATOM 0 HA ASN A 11 -15.128 10.689 3.073 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.194 8.721 4.600 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.951 7.679 3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.776 8.036 1.697 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.745 6.976 2.724 1.00 0.00 H new ATOM 144 N PRO A 12 -16.457 10.059 1.072 1.00 0.00 N ATOM 145 CA PRO A 12 -17.257 9.765 -0.131 1.00 0.00 C ATOM 146 C PRO A 12 -16.614 8.636 -0.941 1.00 0.00 C ATOM 147 O PRO A 12 -17.042 8.320 -2.033 1.00 0.00 O ATOM 148 CB PRO A 12 -17.228 11.082 -0.913 1.00 0.00 C ATOM 149 CG PRO A 12 -15.979 11.851 -0.423 1.00 0.00 C ATOM 150 CD PRO A 12 -15.617 11.270 0.956 1.00 0.00 C ATOM 0 HA PRO A 12 -18.269 9.433 0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.174 10.896 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.135 11.660 -0.735 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.152 11.732 -1.123 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.185 12.919 -0.351 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.556 11.026 1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.829 11.980 1.755 1.00 0.00 H new ATOM 158 N CYS A 13 -15.583 8.030 -0.418 1.00 0.00 N ATOM 159 CA CYS A 13 -14.909 6.930 -1.158 1.00 0.00 C ATOM 160 C CYS A 13 -15.207 5.589 -0.489 1.00 0.00 C ATOM 161 O CYS A 13 -14.664 4.570 -0.865 1.00 0.00 O ATOM 162 CB CYS A 13 -13.401 7.176 -1.154 1.00 0.00 C ATOM 163 SG CYS A 13 -12.817 7.314 -2.859 1.00 0.00 S ATOM 0 H CYS A 13 -15.179 8.251 0.492 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.279 6.905 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.171 8.088 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.888 6.359 -0.646 1.00 0.00 H new ATOM 168 N CYS A 14 -16.059 5.567 0.501 1.00 0.00 N ATOM 169 CA CYS A 14 -16.357 4.269 1.167 1.00 0.00 C ATOM 170 C CYS A 14 -17.795 4.228 1.677 1.00 0.00 C ATOM 171 O CYS A 14 -18.284 5.153 2.293 1.00 0.00 O ATOM 172 CB CYS A 14 -15.389 4.059 2.331 1.00 0.00 C ATOM 173 SG CYS A 14 -15.750 5.243 3.649 1.00 0.00 S ATOM 0 H CYS A 14 -16.554 6.378 0.872 1.00 0.00 H new ATOM 0 HA CYS A 14 -16.234 3.471 0.435 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -15.477 3.041 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.362 4.184 1.989 1.00 0.00 H new ATOM 178 N ASP A 15 -18.464 3.136 1.428 1.00 0.00 N ATOM 179 CA ASP A 15 -19.864 2.979 1.892 1.00 0.00 C ATOM 180 C ASP A 15 -19.867 2.815 3.412 1.00 0.00 C ATOM 181 O ASP A 15 -19.248 1.912 3.943 1.00 0.00 O ATOM 182 CB ASP A 15 -20.466 1.729 1.249 1.00 0.00 C ATOM 183 CG ASP A 15 -21.981 1.891 1.127 1.00 0.00 C ATOM 184 OD1 ASP A 15 -22.514 2.784 1.766 1.00 0.00 O ATOM 185 OD2 ASP A 15 -22.582 1.122 0.396 1.00 0.00 O ATOM 0 H ASP A 15 -18.091 2.337 0.915 1.00 0.00 H new ATOM 0 HA ASP A 15 -20.450 3.855 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -20.027 1.568 0.264 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -20.232 0.850 1.850 1.00 0.00 H new ATOM 190 N ALA A 16 -20.552 3.677 4.112 1.00 0.00 N ATOM 191 CA ALA A 16 -20.593 3.571 5.597 1.00 0.00 C ATOM 192 C ALA A 16 -21.397 2.334 5.997 1.00 0.00 C ATOM 193 O ALA A 16 -21.123 1.701 6.998 1.00 0.00 O ATOM 194 CB ALA A 16 -21.256 4.819 6.181 1.00 0.00 C ATOM 0 H ALA A 16 -21.086 4.452 3.718 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.577 3.486 5.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.286 4.741 7.268 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.684 5.702 5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -22.272 4.905 5.796 1.00 0.00 H new ATOM 200 N ALA A 17 -22.389 1.985 5.226 1.00 0.00 N ATOM 201 CA ALA A 17 -23.210 0.789 5.563 1.00 0.00 C ATOM 202 C ALA A 17 -22.308 -0.443 5.635 1.00 0.00 C ATOM 203 O ALA A 17 -22.526 -1.340 6.425 1.00 0.00 O ATOM 204 CB ALA A 17 -24.273 0.580 4.483 1.00 0.00 C ATOM 0 H ALA A 17 -22.667 2.477 4.377 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.696 0.941 6.527 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.874 -0.295 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.916 1.459 4.430 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -23.787 0.427 3.519 1.00 0.00 H new ATOM 210 N THR A 18 -21.292 -0.497 4.814 1.00 0.00 N ATOM 211 CA THR A 18 -20.378 -1.673 4.837 1.00 0.00 C ATOM 212 C THR A 18 -18.987 -1.233 5.301 1.00 0.00 C ATOM 213 O THR A 18 -18.134 -2.048 5.593 1.00 0.00 O ATOM 214 CB THR A 18 -20.281 -2.272 3.431 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.502 -1.417 2.607 1.00 0.00 O ATOM 216 CG2 THR A 18 -21.683 -2.417 2.839 1.00 0.00 C ATOM 0 H THR A 18 -21.057 0.222 4.130 1.00 0.00 H new ATOM 0 HA THR A 18 -20.769 -2.422 5.526 1.00 0.00 H new ATOM 0 HB THR A 18 -19.809 -3.253 3.485 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.437 -1.800 1.707 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.613 -2.843 1.838 1.00 0.00 H new ATOM 0 HG22 THR A 18 -22.279 -3.074 3.472 1.00 0.00 H new ATOM 0 HG23 THR A 18 -22.158 -1.437 2.784 1.00 0.00 H new ATOM 224 N CYS A 19 -18.750 0.049 5.371 1.00 0.00 N ATOM 225 CA CYS A 19 -17.413 0.537 5.814 1.00 0.00 C ATOM 226 C CYS A 19 -16.386 0.302 4.711 1.00 0.00 C ATOM 227 O CYS A 19 -15.207 0.503 4.903 1.00 0.00 O ATOM 228 CB CYS A 19 -16.967 -0.246 7.046 1.00 0.00 C ATOM 229 SG CYS A 19 -15.849 0.755 8.031 1.00 0.00 S ATOM 0 H CYS A 19 -19.424 0.779 5.141 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.486 1.600 6.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.835 -0.531 7.641 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.472 -1.168 6.742 1.00 0.00 H new ATOM 234 N LYS A 20 -16.814 -0.142 3.567 1.00 0.00 N ATOM 235 CA LYS A 20 -15.834 -0.415 2.476 1.00 0.00 C ATOM 236 C LYS A 20 -15.883 0.685 1.418 1.00 0.00 C ATOM 237 O LYS A 20 -16.561 1.678 1.570 1.00 0.00 O ATOM 238 CB LYS A 20 -16.167 -1.752 1.827 1.00 0.00 C ATOM 239 CG LYS A 20 -15.441 -2.874 2.564 1.00 0.00 C ATOM 240 CD LYS A 20 -14.142 -3.210 1.831 1.00 0.00 C ATOM 241 CE LYS A 20 -13.036 -3.487 2.851 1.00 0.00 C ATOM 242 NZ LYS A 20 -12.963 -4.951 3.116 1.00 0.00 N ATOM 0 H LYS A 20 -17.790 -0.328 3.337 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.832 -0.443 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.243 -1.923 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.872 -1.742 0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.225 -2.570 3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.077 -3.757 2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.288 -4.081 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.854 -2.383 1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.079 -3.126 2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.237 -2.948 3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.212 -5.141 3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.874 -5.281 3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.752 -5.454 2.230 1.00 0.00 H new ATOM 256 N LEU A 21 -15.159 0.514 0.344 1.00 0.00 N ATOM 257 CA LEU A 21 -15.157 1.550 -0.722 1.00 0.00 C ATOM 258 C LEU A 21 -16.563 1.696 -1.300 1.00 0.00 C ATOM 259 O LEU A 21 -17.304 0.738 -1.413 1.00 0.00 O ATOM 260 CB LEU A 21 -14.196 1.153 -1.837 1.00 0.00 C ATOM 261 CG LEU A 21 -12.784 1.603 -1.468 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.771 0.559 -1.937 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.488 2.942 -2.141 1.00 0.00 C ATOM 0 H LEU A 21 -14.570 -0.299 0.162 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.836 2.498 -0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.219 0.073 -1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.502 1.611 -2.777 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.710 1.714 -0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.765 0.884 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.983 -0.396 -1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.842 0.443 -3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.481 3.266 -1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.564 2.830 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.208 3.687 -1.802 1.00 0.00 H new ATOM 275 N ARG A 22 -16.933 2.887 -1.666 1.00 0.00 N ATOM 276 CA ARG A 22 -18.292 3.101 -2.238 1.00 0.00 C ATOM 277 C ARG A 22 -18.233 3.074 -3.771 1.00 0.00 C ATOM 278 O ARG A 22 -18.927 2.294 -4.393 1.00 0.00 O ATOM 279 CB ARG A 22 -18.849 4.446 -1.768 1.00 0.00 C ATOM 280 CG ARG A 22 -20.226 4.235 -1.137 1.00 0.00 C ATOM 281 CD ARG A 22 -21.272 5.016 -1.933 1.00 0.00 C ATOM 282 NE ARG A 22 -22.596 4.341 -1.813 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.691 5.048 -1.830 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.810 6.084 -1.045 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.665 4.723 -2.634 1.00 0.00 N ATOM 0 H ARG A 22 -16.355 3.724 -1.595 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.946 2.300 -1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.171 4.900 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.924 5.135 -2.610 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.476 3.174 -1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.218 4.569 -0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.338 6.038 -1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.977 5.076 -2.980 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.645 3.327 -1.718 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -23.046 6.340 -0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.666 6.638 -1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.570 3.915 -3.250 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.522 5.276 -2.647 1.00 0.00 H new ATOM 299 N PRO A 23 -17.413 3.924 -4.345 1.00 0.00 N ATOM 300 CA PRO A 23 -17.268 4.002 -5.806 1.00 0.00 C ATOM 301 C PRO A 23 -16.339 2.895 -6.308 1.00 0.00 C ATOM 302 O PRO A 23 -16.071 1.935 -5.616 1.00 0.00 O ATOM 303 CB PRO A 23 -16.643 5.380 -6.035 1.00 0.00 C ATOM 304 CG PRO A 23 -15.947 5.769 -4.708 1.00 0.00 C ATOM 305 CD PRO A 23 -16.560 4.881 -3.607 1.00 0.00 C ATOM 0 HA PRO A 23 -18.211 3.875 -6.337 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.926 5.350 -6.856 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.404 6.112 -6.304 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.870 5.613 -4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -16.103 6.824 -4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.788 4.367 -3.034 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.143 5.470 -2.899 1.00 0.00 H new ATOM 313 N GLY A 24 -15.840 3.030 -7.505 1.00 0.00 N ATOM 314 CA GLY A 24 -14.920 1.993 -8.049 1.00 0.00 C ATOM 315 C GLY A 24 -13.494 2.299 -7.586 1.00 0.00 C ATOM 316 O GLY A 24 -12.535 1.750 -8.090 1.00 0.00 O ATOM 0 H GLY A 24 -16.030 3.814 -8.130 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.223 1.004 -7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.968 1.981 -9.138 1.00 0.00 H new ATOM 320 N ALA A 25 -13.350 3.172 -6.627 1.00 0.00 N ATOM 321 CA ALA A 25 -11.991 3.517 -6.128 1.00 0.00 C ATOM 322 C ALA A 25 -11.387 2.300 -5.427 1.00 0.00 C ATOM 323 O ALA A 25 -12.086 1.510 -4.824 1.00 0.00 O ATOM 324 CB ALA A 25 -12.098 4.680 -5.138 1.00 0.00 C ATOM 0 H ALA A 25 -14.117 3.662 -6.167 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.353 3.808 -6.963 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.105 4.937 -4.769 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.534 5.545 -5.638 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.731 4.388 -4.300 1.00 0.00 H new ATOM 330 N GLN A 26 -10.095 2.137 -5.507 1.00 0.00 N ATOM 331 CA GLN A 26 -9.449 0.967 -4.850 1.00 0.00 C ATOM 332 C GLN A 26 -9.253 1.254 -3.361 1.00 0.00 C ATOM 333 O GLN A 26 -9.203 0.354 -2.547 1.00 0.00 O ATOM 334 CB GLN A 26 -8.088 0.711 -5.498 1.00 0.00 C ATOM 335 CG GLN A 26 -8.065 -0.693 -6.104 1.00 0.00 C ATOM 336 CD GLN A 26 -7.422 -0.640 -7.491 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.462 0.075 -7.701 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.914 -1.370 -8.454 1.00 0.00 N ATOM 0 H GLN A 26 -9.459 2.764 -5.999 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.085 0.090 -4.968 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.896 1.455 -6.271 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.296 0.811 -4.756 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.506 -1.370 -5.458 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.079 -1.086 -6.176 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.720 -1.970 -8.278 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.493 -1.340 -9.383 1.00 0.00 H new ATOM 347 N CYS A 27 -9.130 2.501 -2.996 1.00 0.00 N ATOM 348 CA CYS A 27 -8.927 2.834 -1.559 1.00 0.00 C ATOM 349 C CYS A 27 -9.497 4.226 -1.268 1.00 0.00 C ATOM 350 O CYS A 27 -9.472 5.110 -2.101 1.00 0.00 O ATOM 351 CB CYS A 27 -7.411 2.767 -1.246 1.00 0.00 C ATOM 352 SG CYS A 27 -6.859 4.163 -0.215 1.00 0.00 S ATOM 0 H CYS A 27 -9.161 3.300 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.450 2.121 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.188 1.830 -0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.849 2.763 -2.180 1.00 0.00 H new ATOM 357 N GLY A 28 -9.986 4.426 -0.077 1.00 0.00 N ATOM 358 CA GLY A 28 -10.530 5.758 0.294 1.00 0.00 C ATOM 359 C GLY A 28 -9.433 6.532 1.010 1.00 0.00 C ATOM 360 O GLY A 28 -9.338 7.740 0.912 1.00 0.00 O ATOM 0 H GLY A 28 -10.032 3.720 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.858 6.297 -0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.401 5.647 0.939 1.00 0.00 H new ATOM 364 N GLU A 29 -8.598 5.838 1.724 1.00 0.00 N ATOM 365 CA GLU A 29 -7.496 6.515 2.447 1.00 0.00 C ATOM 366 C GLU A 29 -6.285 5.578 2.518 1.00 0.00 C ATOM 367 O GLU A 29 -6.427 4.371 2.536 1.00 0.00 O ATOM 368 CB GLU A 29 -7.979 6.875 3.849 1.00 0.00 C ATOM 369 CG GLU A 29 -8.058 5.615 4.715 1.00 0.00 C ATOM 370 CD GLU A 29 -7.165 5.782 5.945 1.00 0.00 C ATOM 371 OE1 GLU A 29 -7.316 6.779 6.633 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.344 4.910 6.180 1.00 0.00 O ATOM 0 H GLU A 29 -8.633 4.825 1.838 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.200 7.425 1.925 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.299 7.596 4.303 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.958 7.351 3.794 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.088 5.437 5.023 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.742 4.745 4.139 1.00 0.00 H new ATOM 379 N GLY A 30 -5.096 6.116 2.556 1.00 0.00 N ATOM 380 CA GLY A 30 -3.885 5.245 2.620 1.00 0.00 C ATOM 381 C GLY A 30 -2.655 6.047 2.188 1.00 0.00 C ATOM 382 O GLY A 30 -2.761 7.043 1.501 1.00 0.00 O ATOM 0 H GLY A 30 -4.910 7.119 2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.749 4.868 3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.013 4.378 1.972 1.00 0.00 H new ATOM 386 N LEU A 31 -1.484 5.621 2.587 1.00 0.00 N ATOM 387 CA LEU A 31 -0.251 6.364 2.199 1.00 0.00 C ATOM 388 C LEU A 31 -0.059 6.279 0.685 1.00 0.00 C ATOM 389 O LEU A 31 0.327 7.236 0.043 1.00 0.00 O ATOM 390 CB LEU A 31 0.964 5.746 2.895 1.00 0.00 C ATOM 391 CG LEU A 31 1.419 6.656 4.037 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.517 5.956 4.839 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.965 7.963 3.457 1.00 0.00 C ATOM 0 H LEU A 31 -1.330 4.793 3.163 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.352 7.407 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.711 4.759 3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.775 5.610 2.180 1.00 0.00 H new ATOM 0 HG LEU A 31 0.574 6.872 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.842 6.604 5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.129 5.024 5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.363 5.741 4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.290 8.614 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.811 7.746 2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.183 8.461 2.884 1.00 0.00 H new ATOM 405 N CYS A 32 -0.320 5.139 0.109 1.00 0.00 N ATOM 406 CA CYS A 32 -0.144 4.994 -1.361 1.00 0.00 C ATOM 407 C CYS A 32 -1.513 4.959 -2.045 1.00 0.00 C ATOM 408 O CYS A 32 -1.831 4.041 -2.775 1.00 0.00 O ATOM 409 CB CYS A 32 0.620 3.702 -1.653 1.00 0.00 C ATOM 410 SG CYS A 32 2.358 3.928 -1.202 1.00 0.00 S ATOM 0 H CYS A 32 -0.647 4.303 0.593 1.00 0.00 H new ATOM 0 HA CYS A 32 0.421 5.842 -1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.189 2.875 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.536 3.446 -2.709 1.00 0.00 H new ATOM 415 N CYS A 33 -2.320 5.958 -1.818 1.00 0.00 N ATOM 416 CA CYS A 33 -3.665 5.994 -2.458 1.00 0.00 C ATOM 417 C CYS A 33 -3.778 7.261 -3.311 1.00 0.00 C ATOM 418 O CYS A 33 -4.031 8.337 -2.807 1.00 0.00 O ATOM 419 CB CYS A 33 -4.748 6.006 -1.376 1.00 0.00 C ATOM 420 SG CYS A 33 -4.894 4.355 -0.649 1.00 0.00 S ATOM 0 H CYS A 33 -2.106 6.753 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.797 5.114 -3.087 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.498 6.734 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.702 6.312 -1.805 1.00 0.00 H new ATOM 425 N GLU A 34 -3.592 7.142 -4.597 1.00 0.00 N ATOM 426 CA GLU A 34 -3.687 8.337 -5.478 1.00 0.00 C ATOM 427 C GLU A 34 -5.089 8.403 -6.080 1.00 0.00 C ATOM 428 O GLU A 34 -5.515 7.510 -6.785 1.00 0.00 O ATOM 429 CB GLU A 34 -2.653 8.231 -6.602 1.00 0.00 C ATOM 430 CG GLU A 34 -2.244 9.635 -7.052 1.00 0.00 C ATOM 431 CD GLU A 34 -1.105 10.143 -6.166 1.00 0.00 C ATOM 432 OE1 GLU A 34 -0.927 9.594 -5.091 1.00 0.00 O ATOM 433 OE2 GLU A 34 -0.429 11.071 -6.578 1.00 0.00 O ATOM 0 H GLU A 34 -3.378 6.267 -5.075 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.493 9.238 -4.896 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.779 7.679 -6.256 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.069 7.675 -7.442 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.927 9.616 -8.095 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.097 10.311 -6.990 1.00 0.00 H new ATOM 440 N GLN A 35 -5.812 9.448 -5.800 1.00 0.00 N ATOM 441 CA GLN A 35 -7.188 9.562 -6.350 1.00 0.00 C ATOM 442 C GLN A 35 -8.035 8.406 -5.814 1.00 0.00 C ATOM 443 O GLN A 35 -8.840 7.833 -6.520 1.00 0.00 O ATOM 444 CB GLN A 35 -7.138 9.500 -7.878 1.00 0.00 C ATOM 445 CG GLN A 35 -7.614 10.832 -8.459 1.00 0.00 C ATOM 446 CD GLN A 35 -8.613 10.570 -9.588 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.339 10.858 -10.736 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.767 10.029 -9.308 1.00 0.00 N ATOM 0 H GLN A 35 -5.510 10.227 -5.215 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.629 10.512 -6.047 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.122 9.288 -8.211 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.768 8.687 -8.240 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.080 11.435 -7.680 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.764 11.401 -8.836 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.997 9.787 -8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.439 9.848 -10.053 1.00 0.00 H new ATOM 457 N CYS A 36 -7.853 8.060 -4.568 1.00 0.00 N ATOM 458 CA CYS A 36 -8.640 6.941 -3.976 1.00 0.00 C ATOM 459 C CYS A 36 -8.252 5.624 -4.649 1.00 0.00 C ATOM 460 O CYS A 36 -8.876 4.603 -4.439 1.00 0.00 O ATOM 461 CB CYS A 36 -10.130 7.189 -4.198 1.00 0.00 C ATOM 462 SG CYS A 36 -10.876 7.834 -2.684 1.00 0.00 S ATOM 0 H CYS A 36 -7.191 8.506 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.429 6.885 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.272 7.897 -5.015 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.623 6.262 -4.491 1.00 0.00 H new ATOM 467 N LYS A 37 -7.232 5.635 -5.461 1.00 0.00 N ATOM 468 CA LYS A 37 -6.819 4.381 -6.146 1.00 0.00 C ATOM 469 C LYS A 37 -5.419 3.982 -5.689 1.00 0.00 C ATOM 470 O LYS A 37 -4.668 4.786 -5.175 1.00 0.00 O ATOM 471 CB LYS A 37 -6.817 4.604 -7.659 1.00 0.00 C ATOM 472 CG LYS A 37 -8.150 4.134 -8.247 1.00 0.00 C ATOM 473 CD LYS A 37 -7.895 3.017 -9.260 1.00 0.00 C ATOM 474 CE LYS A 37 -8.798 3.216 -10.478 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.219 4.267 -11.361 1.00 0.00 N ATOM 0 H LYS A 37 -6.668 6.457 -5.679 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.520 3.585 -5.895 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.662 5.660 -7.881 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.993 4.057 -8.117 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.804 3.776 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.661 4.967 -8.729 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.849 3.021 -9.565 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.091 2.047 -8.804 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.897 2.280 -11.027 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.799 3.506 -10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.834 4.402 -12.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.146 5.161 -10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.273 3.973 -11.676 1.00 0.00 H new ATOM 489 N PHE A 38 -5.061 2.743 -5.877 1.00 0.00 N ATOM 490 CA PHE A 38 -3.709 2.291 -5.458 1.00 0.00 C ATOM 491 C PHE A 38 -2.661 2.958 -6.346 1.00 0.00 C ATOM 492 O PHE A 38 -2.773 2.968 -7.556 1.00 0.00 O ATOM 493 CB PHE A 38 -3.604 0.770 -5.613 1.00 0.00 C ATOM 494 CG PHE A 38 -4.369 0.063 -4.513 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.956 0.786 -3.464 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.488 -1.333 -4.548 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.656 0.112 -2.456 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.187 -2.004 -3.540 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.772 -1.283 -2.494 1.00 0.00 C ATOM 0 H PHE A 38 -5.647 2.025 -6.303 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.541 2.563 -4.416 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.996 0.471 -6.585 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.557 0.469 -5.586 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.868 1.862 -3.434 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.039 -1.892 -5.356 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.107 0.669 -1.648 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.275 -3.080 -3.569 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.313 -1.802 -1.716 1.00 0.00 H new ATOM 509 N SER A 39 -1.641 3.514 -5.757 1.00 0.00 N ATOM 510 CA SER A 39 -0.585 4.177 -6.570 1.00 0.00 C ATOM 511 C SER A 39 0.193 3.104 -7.344 1.00 0.00 C ATOM 512 O SER A 39 -0.395 2.258 -7.989 1.00 0.00 O ATOM 513 CB SER A 39 0.357 4.947 -5.641 1.00 0.00 C ATOM 514 OG SER A 39 -0.402 5.843 -4.842 1.00 0.00 O ATOM 0 H SER A 39 -1.493 3.538 -4.748 1.00 0.00 H new ATOM 0 HA SER A 39 -1.034 4.875 -7.276 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.908 4.253 -5.006 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.094 5.498 -6.226 1.00 0.00 H new ATOM 0 HG SER A 39 0.198 6.337 -4.244 1.00 0.00 H new ATOM 520 N ARG A 40 1.498 3.121 -7.294 1.00 0.00 N ATOM 521 CA ARG A 40 2.276 2.092 -8.038 1.00 0.00 C ATOM 522 C ARG A 40 3.226 1.377 -7.077 1.00 0.00 C ATOM 523 O ARG A 40 3.525 1.865 -6.005 1.00 0.00 O ATOM 524 CB ARG A 40 3.084 2.770 -9.146 1.00 0.00 C ATOM 525 CG ARG A 40 2.206 3.802 -9.857 1.00 0.00 C ATOM 526 CD ARG A 40 2.709 3.999 -11.288 1.00 0.00 C ATOM 527 NE ARG A 40 4.008 4.728 -11.260 1.00 0.00 N ATOM 528 CZ ARG A 40 5.035 4.255 -11.911 1.00 0.00 C ATOM 529 NH1 ARG A 40 5.258 2.969 -11.931 1.00 0.00 N ATOM 530 NH2 ARG A 40 5.835 5.068 -12.545 1.00 0.00 N ATOM 0 H ARG A 40 2.055 3.799 -6.773 1.00 0.00 H new ATOM 0 HA ARG A 40 1.593 1.366 -8.478 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.965 3.254 -8.724 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.440 2.026 -9.859 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.169 3.467 -9.867 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.230 4.749 -9.318 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.832 3.033 -11.778 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.977 4.560 -11.869 1.00 0.00 H new ATOM 0 HE ARG A 40 4.094 5.596 -10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.630 2.335 -11.438 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.061 2.598 -12.440 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.657 6.072 -12.531 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.638 4.699 -13.054 1.00 0.00 H new ATOM 544 N ALA A 41 3.708 0.223 -7.453 1.00 0.00 N ATOM 545 CA ALA A 41 4.641 -0.517 -6.563 1.00 0.00 C ATOM 546 C ALA A 41 5.976 0.221 -6.519 1.00 0.00 C ATOM 547 O ALA A 41 6.290 1.006 -7.391 1.00 0.00 O ATOM 548 CB ALA A 41 4.857 -1.932 -7.105 1.00 0.00 C ATOM 0 H ALA A 41 3.495 -0.237 -8.338 1.00 0.00 H new ATOM 0 HA ALA A 41 4.219 -0.579 -5.560 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.541 -2.472 -6.450 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.902 -2.456 -7.144 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.281 -1.877 -8.107 1.00 0.00 H new ATOM 554 N GLY A 42 6.762 -0.015 -5.507 1.00 0.00 N ATOM 555 CA GLY A 42 8.069 0.685 -5.411 1.00 0.00 C ATOM 556 C GLY A 42 7.820 2.148 -5.040 1.00 0.00 C ATOM 557 O GLY A 42 8.616 3.019 -5.332 1.00 0.00 O ATOM 0 H GLY A 42 6.556 -0.661 -4.745 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.698 0.207 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.601 0.622 -6.360 1.00 0.00 H new ATOM 561 N LYS A 43 6.716 2.427 -4.398 1.00 0.00 N ATOM 562 CA LYS A 43 6.416 3.836 -4.008 1.00 0.00 C ATOM 563 C LYS A 43 6.960 4.087 -2.601 1.00 0.00 C ATOM 564 O LYS A 43 6.560 3.447 -1.652 1.00 0.00 O ATOM 565 CB LYS A 43 4.896 4.069 -4.039 1.00 0.00 C ATOM 566 CG LYS A 43 4.512 5.222 -3.101 1.00 0.00 C ATOM 567 CD LYS A 43 5.108 6.529 -3.627 1.00 0.00 C ATOM 568 CE LYS A 43 4.113 7.197 -4.578 1.00 0.00 C ATOM 569 NZ LYS A 43 4.780 8.329 -5.279 1.00 0.00 N ATOM 0 H LYS A 43 6.011 1.742 -4.127 1.00 0.00 H new ATOM 0 HA LYS A 43 6.889 4.525 -4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.577 4.298 -5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.376 3.159 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.427 5.305 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.878 5.023 -2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.338 7.196 -2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.046 6.331 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.745 6.472 -5.304 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.248 7.559 -4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.104 8.784 -5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.111 9.024 -4.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.592 7.971 -5.822 1.00 0.00 H new ATOM 583 N ILE A 44 7.866 5.015 -2.460 1.00 0.00 N ATOM 584 CA ILE A 44 8.439 5.299 -1.115 1.00 0.00 C ATOM 585 C ILE A 44 7.342 5.800 -0.173 1.00 0.00 C ATOM 586 O ILE A 44 7.113 6.985 -0.040 1.00 0.00 O ATOM 587 CB ILE A 44 9.532 6.362 -1.242 1.00 0.00 C ATOM 588 CG1 ILE A 44 9.940 6.851 0.152 1.00 0.00 C ATOM 589 CG2 ILE A 44 9.003 7.542 -2.057 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.687 5.736 0.885 1.00 0.00 C ATOM 0 H ILE A 44 8.234 5.589 -3.219 1.00 0.00 H new ATOM 0 HA ILE A 44 8.866 4.383 -0.707 1.00 0.00 H new ATOM 0 HB ILE A 44 10.398 5.930 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.574 7.734 0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.057 7.145 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.781 8.300 -2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.714 7.198 -3.050 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.136 7.971 -1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.977 6.083 1.877 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.038 4.865 0.981 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.579 5.463 0.321 1.00 0.00 H new ATOM 602 N CYS A 45 6.677 4.899 0.494 1.00 0.00 N ATOM 603 CA CYS A 45 5.607 5.306 1.452 1.00 0.00 C ATOM 604 C CYS A 45 6.265 5.765 2.749 1.00 0.00 C ATOM 605 O CYS A 45 5.751 6.604 3.462 1.00 0.00 O ATOM 606 CB CYS A 45 4.699 4.116 1.750 1.00 0.00 C ATOM 607 SG CYS A 45 5.708 2.660 2.130 1.00 0.00 S ATOM 0 H CYS A 45 6.828 3.893 0.418 1.00 0.00 H new ATOM 0 HA CYS A 45 5.014 6.111 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.045 4.347 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.057 3.912 0.893 1.00 0.00 H new ATOM 612 N ARG A 46 7.403 5.213 3.055 1.00 0.00 N ATOM 613 CA ARG A 46 8.114 5.604 4.307 1.00 0.00 C ATOM 614 C ARG A 46 9.609 5.766 4.020 1.00 0.00 C ATOM 615 O ARG A 46 10.202 4.984 3.303 1.00 0.00 O ATOM 616 CB ARG A 46 7.911 4.519 5.369 1.00 0.00 C ATOM 617 CG ARG A 46 7.860 5.163 6.756 1.00 0.00 C ATOM 618 CD ARG A 46 6.936 4.350 7.666 1.00 0.00 C ATOM 619 NE ARG A 46 6.291 5.257 8.659 1.00 0.00 N ATOM 620 CZ ARG A 46 5.679 4.757 9.699 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.369 4.315 10.714 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.375 4.700 9.723 1.00 0.00 N ATOM 0 H ARG A 46 7.875 4.505 2.492 1.00 0.00 H new ATOM 0 HA ARG A 46 7.712 6.549 4.671 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.987 3.975 5.175 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.724 3.794 5.323 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.861 5.208 7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.500 6.189 6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.175 3.845 7.071 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.505 3.575 8.181 1.00 0.00 H new ATOM 0 HE ARG A 46 6.328 6.268 8.526 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.388 4.360 10.696 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.890 3.925 11.525 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.835 5.046 8.930 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.896 4.310 10.535 1.00 0.00 H new ATOM 636 N ILE A 47 10.225 6.774 4.576 1.00 0.00 N ATOM 637 CA ILE A 47 11.681 6.984 4.335 1.00 0.00 C ATOM 638 C ILE A 47 12.445 6.831 5.653 1.00 0.00 C ATOM 639 O ILE A 47 12.065 7.379 6.668 1.00 0.00 O ATOM 640 CB ILE A 47 11.908 8.391 3.773 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.329 8.495 3.213 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.724 9.425 4.886 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.291 8.325 1.693 1.00 0.00 C ATOM 0 H ILE A 47 9.783 7.461 5.187 1.00 0.00 H new ATOM 0 HA ILE A 47 12.041 6.245 3.619 1.00 0.00 H new ATOM 0 HB ILE A 47 11.188 8.582 2.978 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.763 9.461 3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.964 7.730 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.886 10.425 4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.712 9.354 5.285 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.443 9.234 5.683 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.302 8.399 1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.874 7.349 1.446 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.670 9.106 1.255 1.00 0.00 H new ATOM 655 N ALA A 48 13.518 6.090 5.645 1.00 0.00 N ATOM 656 CA ALA A 48 14.303 5.904 6.900 1.00 0.00 C ATOM 657 C ALA A 48 15.758 6.309 6.655 1.00 0.00 C ATOM 658 O ALA A 48 16.353 5.951 5.659 1.00 0.00 O ATOM 659 CB ALA A 48 14.247 4.434 7.323 1.00 0.00 C ATOM 0 H ALA A 48 13.886 5.606 4.826 1.00 0.00 H new ATOM 0 HA ALA A 48 13.880 6.526 7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.820 4.297 8.240 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.211 4.145 7.496 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.670 3.812 6.534 1.00 0.00 H new ATOM 665 N ARG A 49 16.336 7.054 7.557 1.00 0.00 N ATOM 666 CA ARG A 49 17.752 7.481 7.375 1.00 0.00 C ATOM 667 C ARG A 49 18.619 6.850 8.467 1.00 0.00 C ATOM 668 O ARG A 49 18.772 7.395 9.543 1.00 0.00 O ATOM 669 CB ARG A 49 17.841 9.005 7.469 1.00 0.00 C ATOM 670 CG ARG A 49 17.055 9.488 8.689 1.00 0.00 C ATOM 671 CD ARG A 49 15.677 9.983 8.247 1.00 0.00 C ATOM 672 NE ARG A 49 14.823 10.210 9.447 1.00 0.00 N ATOM 673 CZ ARG A 49 15.219 11.023 10.386 1.00 0.00 C ATOM 674 NH1 ARG A 49 15.377 12.292 10.124 1.00 0.00 N ATOM 675 NH2 ARG A 49 15.461 10.569 11.586 1.00 0.00 N ATOM 0 H ARG A 49 15.889 7.385 8.412 1.00 0.00 H new ATOM 0 HA ARG A 49 18.107 7.157 6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 49 18.883 9.315 7.549 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.442 9.460 6.562 1.00 0.00 H new ATOM 0 HG2 ARG A 49 16.948 8.677 9.410 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.597 10.290 9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.776 10.907 7.678 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.210 9.251 7.588 1.00 0.00 H new ATOM 0 HE ARG A 49 13.928 9.729 9.534 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.191 12.646 9.186 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.687 12.929 10.858 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.340 9.577 11.790 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.771 11.206 12.320 1.00 0.00 H new ATOM 689 N GLY A 50 19.188 5.707 8.200 1.00 0.00 N ATOM 690 CA GLY A 50 20.045 5.044 9.225 1.00 0.00 C ATOM 691 C GLY A 50 20.669 3.780 8.630 1.00 0.00 C ATOM 692 O GLY A 50 21.014 3.735 7.466 1.00 0.00 O ATOM 0 H GLY A 50 19.097 5.203 7.318 1.00 0.00 H new ATOM 0 HA2 GLY A 50 20.827 5.727 9.557 1.00 0.00 H new ATOM 0 HA3 GLY A 50 19.450 4.790 10.102 1.00 0.00 H new ATOM 696 N ASP A 51 20.816 2.753 9.421 1.00 0.00 N ATOM 697 CA ASP A 51 21.416 1.491 8.902 1.00 0.00 C ATOM 698 C ASP A 51 20.351 0.691 8.148 1.00 0.00 C ATOM 699 O ASP A 51 20.586 -0.422 7.720 1.00 0.00 O ATOM 700 CB ASP A 51 21.945 0.660 10.074 1.00 0.00 C ATOM 701 CG ASP A 51 23.199 -0.101 9.637 1.00 0.00 C ATOM 702 OD1 ASP A 51 23.360 -0.300 8.444 1.00 0.00 O ATOM 703 OD2 ASP A 51 23.974 -0.471 10.503 1.00 0.00 O ATOM 0 H ASP A 51 20.547 2.733 10.405 1.00 0.00 H new ATOM 0 HA ASP A 51 22.236 1.729 8.225 1.00 0.00 H new ATOM 0 HB2 ASP A 51 22.177 1.309 10.918 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.181 -0.040 10.411 1.00 0.00 H new ATOM 708 N MET A 52 19.181 1.247 7.982 1.00 0.00 N ATOM 709 CA MET A 52 18.104 0.517 7.257 1.00 0.00 C ATOM 710 C MET A 52 17.696 1.310 6.011 1.00 0.00 C ATOM 711 O MET A 52 17.839 2.515 5.971 1.00 0.00 O ATOM 712 CB MET A 52 16.890 0.355 8.176 1.00 0.00 C ATOM 713 CG MET A 52 17.265 -0.526 9.370 1.00 0.00 C ATOM 714 SD MET A 52 16.698 -2.220 9.071 1.00 0.00 S ATOM 715 CE MET A 52 16.407 -2.670 10.800 1.00 0.00 C ATOM 0 H MET A 52 18.925 2.176 8.318 1.00 0.00 H new ATOM 0 HA MET A 52 18.470 -0.465 6.959 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.551 1.331 8.523 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.062 -0.093 7.626 1.00 0.00 H new ATOM 0 HG2 MET A 52 18.345 -0.513 9.520 1.00 0.00 H new ATOM 0 HG3 MET A 52 16.812 -0.135 10.281 1.00 0.00 H new ATOM 0 HE1 MET A 52 16.045 -3.697 10.853 1.00 0.00 H new ATOM 0 HE2 MET A 52 17.338 -2.584 11.360 1.00 0.00 H new ATOM 0 HE3 MET A 52 15.662 -2.000 11.230 1.00 0.00 H new ATOM 725 N PRO A 53 17.195 0.601 5.030 1.00 0.00 N ATOM 726 CA PRO A 53 16.750 1.204 3.762 1.00 0.00 C ATOM 727 C PRO A 53 15.374 1.857 3.934 1.00 0.00 C ATOM 728 O PRO A 53 14.796 1.833 5.002 1.00 0.00 O ATOM 729 CB PRO A 53 16.671 0.009 2.806 1.00 0.00 C ATOM 730 CG PRO A 53 16.520 -1.250 3.693 1.00 0.00 C ATOM 731 CD PRO A 53 17.027 -0.865 5.096 1.00 0.00 C ATOM 0 HA PRO A 53 17.416 1.989 3.403 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.824 0.110 2.127 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.568 -0.055 2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.480 -1.573 3.732 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.097 -2.081 3.287 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.314 -1.150 5.869 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.967 -1.364 5.330 1.00 0.00 H new ATOM 739 N ASP A 54 14.848 2.440 2.893 1.00 0.00 N ATOM 740 CA ASP A 54 13.513 3.093 3.001 1.00 0.00 C ATOM 741 C ASP A 54 12.413 2.051 2.777 1.00 0.00 C ATOM 742 O ASP A 54 12.678 0.871 2.660 1.00 0.00 O ATOM 743 CB ASP A 54 13.393 4.194 1.943 1.00 0.00 C ATOM 744 CG ASP A 54 14.704 4.978 1.869 1.00 0.00 C ATOM 745 OD1 ASP A 54 14.838 5.941 2.606 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.551 4.606 1.073 1.00 0.00 O ATOM 0 H ASP A 54 15.284 2.493 1.973 1.00 0.00 H new ATOM 0 HA ASP A 54 13.404 3.529 3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.164 3.756 0.972 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.570 4.864 2.192 1.00 0.00 H new ATOM 751 N ASP A 55 11.182 2.480 2.715 1.00 0.00 N ATOM 752 CA ASP A 55 10.065 1.518 2.497 1.00 0.00 C ATOM 753 C ASP A 55 9.349 1.871 1.192 1.00 0.00 C ATOM 754 O ASP A 55 9.178 3.029 0.864 1.00 0.00 O ATOM 755 CB ASP A 55 9.079 1.609 3.663 1.00 0.00 C ATOM 756 CG ASP A 55 9.011 0.261 4.382 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.903 -0.545 4.175 1.00 0.00 O ATOM 758 OD2 ASP A 55 8.068 0.058 5.129 1.00 0.00 O ATOM 0 H ASP A 55 10.901 3.456 2.806 1.00 0.00 H new ATOM 0 HA ASP A 55 10.459 0.503 2.437 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.393 2.388 4.358 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.091 1.888 3.296 1.00 0.00 H new ATOM 763 N ARG A 56 8.933 0.890 0.439 1.00 0.00 N ATOM 764 CA ARG A 56 8.239 1.195 -0.844 1.00 0.00 C ATOM 765 C ARG A 56 6.953 0.369 -0.963 1.00 0.00 C ATOM 766 O ARG A 56 6.952 -0.828 -0.752 1.00 0.00 O ATOM 767 CB ARG A 56 9.167 0.862 -2.013 1.00 0.00 C ATOM 768 CG ARG A 56 9.816 2.147 -2.530 1.00 0.00 C ATOM 769 CD ARG A 56 10.744 1.818 -3.701 1.00 0.00 C ATOM 770 NE ARG A 56 11.887 0.997 -3.213 1.00 0.00 N ATOM 771 CZ ARG A 56 12.999 0.955 -3.895 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.771 2.008 -3.949 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.339 -0.137 -4.522 1.00 0.00 N ATOM 0 H ARG A 56 9.042 -0.101 0.654 1.00 0.00 H new ATOM 0 HA ARG A 56 7.982 2.254 -0.865 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.935 0.157 -1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.604 0.379 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.048 2.852 -2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.379 2.629 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.196 1.276 -4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.111 2.737 -4.157 1.00 0.00 H new ATOM 0 HE ARG A 56 11.801 0.467 -2.346 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.504 2.862 -3.458 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.640 1.976 -4.482 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.736 -0.958 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.208 -0.170 -5.055 1.00 0.00 H new ATOM 787 N CYS A 57 5.859 0.998 -1.309 1.00 0.00 N ATOM 788 CA CYS A 57 4.575 0.243 -1.450 1.00 0.00 C ATOM 789 C CYS A 57 4.718 -0.807 -2.546 1.00 0.00 C ATOM 790 O CYS A 57 5.596 -0.727 -3.387 1.00 0.00 O ATOM 791 CB CYS A 57 3.443 1.191 -1.847 1.00 0.00 C ATOM 792 SG CYS A 57 2.909 2.152 -0.413 1.00 0.00 S ATOM 0 H CYS A 57 5.798 1.998 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 57 4.346 -0.228 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.779 1.860 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.604 0.621 -2.246 1.00 0.00 H new ATOM 797 N THR A 58 3.852 -1.786 -2.548 1.00 0.00 N ATOM 798 CA THR A 58 3.919 -2.850 -3.589 1.00 0.00 C ATOM 799 C THR A 58 3.011 -2.485 -4.766 1.00 0.00 C ATOM 800 O THR A 58 2.894 -3.227 -5.721 1.00 0.00 O ATOM 801 CB THR A 58 3.463 -4.180 -2.985 1.00 0.00 C ATOM 802 OG1 THR A 58 2.063 -4.132 -2.742 1.00 0.00 O ATOM 803 CG2 THR A 58 4.202 -4.426 -1.670 1.00 0.00 C ATOM 0 H THR A 58 3.098 -1.894 -1.869 1.00 0.00 H new ATOM 0 HA THR A 58 4.945 -2.941 -3.945 1.00 0.00 H new ATOM 0 HB THR A 58 3.685 -4.990 -3.680 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.755 -5.009 -2.432 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.876 -5.374 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.275 -4.462 -1.857 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.983 -3.618 -0.973 1.00 0.00 H new ATOM 811 N GLY A 59 2.369 -1.352 -4.709 1.00 0.00 N ATOM 812 CA GLY A 59 1.474 -0.951 -5.830 1.00 0.00 C ATOM 813 C GLY A 59 0.053 -1.435 -5.540 1.00 0.00 C ATOM 814 O GLY A 59 -0.913 -0.762 -5.832 1.00 0.00 O ATOM 0 H GLY A 59 2.425 -0.688 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.484 0.132 -5.949 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.832 -1.378 -6.767 1.00 0.00 H new ATOM 818 N GLN A 60 -0.080 -2.595 -4.959 1.00 0.00 N ATOM 819 CA GLN A 60 -1.437 -3.116 -4.642 1.00 0.00 C ATOM 820 C GLN A 60 -1.761 -2.816 -3.178 1.00 0.00 C ATOM 821 O GLN A 60 -2.841 -3.106 -2.700 1.00 0.00 O ATOM 822 CB GLN A 60 -1.470 -4.630 -4.871 1.00 0.00 C ATOM 823 CG GLN A 60 -1.159 -4.932 -6.338 1.00 0.00 C ATOM 824 CD GLN A 60 -1.522 -6.385 -6.650 1.00 0.00 C ATOM 825 OE1 GLN A 60 -0.755 -7.095 -7.270 1.00 0.00 O ATOM 826 NE2 GLN A 60 -2.668 -6.861 -6.245 1.00 0.00 N ATOM 0 H GLN A 60 0.693 -3.204 -4.690 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.173 -2.636 -5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.742 -5.122 -4.225 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.450 -5.027 -4.607 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.721 -4.259 -6.986 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.102 -4.759 -6.539 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.312 -6.266 -5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.919 -7.828 -6.449 1.00 0.00 H new ATOM 835 N SER A 61 -0.834 -2.241 -2.458 1.00 0.00 N ATOM 836 CA SER A 61 -1.095 -1.930 -1.023 1.00 0.00 C ATOM 837 C SER A 61 -1.370 -0.433 -0.857 1.00 0.00 C ATOM 838 O SER A 61 -0.510 0.394 -1.082 1.00 0.00 O ATOM 839 CB SER A 61 0.126 -2.321 -0.189 1.00 0.00 C ATOM 840 OG SER A 61 0.426 -3.693 -0.411 1.00 0.00 O ATOM 0 H SER A 61 0.089 -1.974 -2.800 1.00 0.00 H new ATOM 0 HA SER A 61 -1.965 -2.493 -0.685 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.980 -1.701 -0.461 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.070 -2.146 0.869 1.00 0.00 H new ATOM 0 HG SER A 61 0.994 -3.779 -1.205 1.00 0.00 H new ATOM 846 N ALA A 62 -2.564 -0.080 -0.457 1.00 0.00 N ATOM 847 CA ALA A 62 -2.894 1.364 -0.270 1.00 0.00 C ATOM 848 C ALA A 62 -2.078 1.923 0.894 1.00 0.00 C ATOM 849 O ALA A 62 -1.408 2.929 0.769 1.00 0.00 O ATOM 850 CB ALA A 62 -4.383 1.513 0.044 1.00 0.00 C ATOM 0 H ALA A 62 -3.324 -0.729 -0.252 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.657 1.910 -1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.622 2.568 0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.971 1.111 -0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.619 0.967 0.957 1.00 0.00 H new ATOM 856 N ASP A 63 -2.126 1.276 2.026 1.00 0.00 N ATOM 857 CA ASP A 63 -1.349 1.772 3.195 1.00 0.00 C ATOM 858 C ASP A 63 0.108 1.347 3.037 1.00 0.00 C ATOM 859 O ASP A 63 0.502 0.824 2.014 1.00 0.00 O ATOM 860 CB ASP A 63 -1.917 1.173 4.483 1.00 0.00 C ATOM 861 CG ASP A 63 -3.427 1.415 4.540 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.132 0.836 3.729 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.853 2.174 5.395 1.00 0.00 O ATOM 0 H ASP A 63 -2.668 0.428 2.191 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.416 2.859 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.708 0.104 4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.433 1.624 5.350 1.00 0.00 H new ATOM 868 N CYS A 64 0.916 1.569 4.034 1.00 0.00 N ATOM 869 CA CYS A 64 2.346 1.177 3.924 1.00 0.00 C ATOM 870 C CYS A 64 2.767 0.386 5.159 1.00 0.00 C ATOM 871 O CYS A 64 2.713 0.885 6.266 1.00 0.00 O ATOM 872 CB CYS A 64 3.204 2.434 3.788 1.00 0.00 C ATOM 873 SG CYS A 64 4.952 1.983 3.875 1.00 0.00 S ATOM 0 H CYS A 64 0.649 2.003 4.917 1.00 0.00 H new ATOM 0 HA CYS A 64 2.484 0.548 3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.992 2.931 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.960 3.141 4.581 1.00 0.00 H new ATOM 878 N PRO A 65 3.178 -0.834 4.926 1.00 0.00 N ATOM 879 CA PRO A 65 3.622 -1.735 5.993 1.00 0.00 C ATOM 880 C PRO A 65 5.055 -1.399 6.411 1.00 0.00 C ATOM 881 O PRO A 65 5.544 -0.313 6.169 1.00 0.00 O ATOM 882 CB PRO A 65 3.552 -3.114 5.340 1.00 0.00 C ATOM 883 CG PRO A 65 3.617 -2.894 3.815 1.00 0.00 C ATOM 884 CD PRO A 65 3.237 -1.429 3.571 1.00 0.00 C ATOM 0 HA PRO A 65 3.019 -1.665 6.898 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.378 -3.742 5.675 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.630 -3.626 5.617 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.617 -3.104 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.931 -3.564 3.297 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.976 -0.925 2.948 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.278 -1.347 3.059 1.00 0.00 H new ATOM 892 N ARG A 66 5.734 -2.323 7.033 1.00 0.00 N ATOM 893 CA ARG A 66 7.136 -2.055 7.463 1.00 0.00 C ATOM 894 C ARG A 66 8.103 -2.575 6.398 1.00 0.00 C ATOM 895 O ARG A 66 7.699 -3.032 5.347 1.00 0.00 O ATOM 896 CB ARG A 66 7.411 -2.769 8.788 1.00 0.00 C ATOM 897 CG ARG A 66 6.184 -2.663 9.693 1.00 0.00 C ATOM 898 CD ARG A 66 6.446 -3.415 10.999 1.00 0.00 C ATOM 899 NE ARG A 66 6.330 -2.473 12.147 1.00 0.00 N ATOM 900 CZ ARG A 66 6.209 -2.936 13.361 1.00 0.00 C ATOM 901 NH1 ARG A 66 5.314 -3.849 13.624 1.00 0.00 N ATOM 902 NH2 ARG A 66 6.980 -2.484 14.311 1.00 0.00 N ATOM 0 H ARG A 66 5.379 -3.251 7.262 1.00 0.00 H new ATOM 0 HA ARG A 66 7.276 -0.982 7.592 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.651 -3.816 8.605 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.277 -2.325 9.279 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.962 -1.616 9.902 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.311 -3.079 9.190 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.732 -4.231 11.111 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.440 -3.862 10.981 1.00 0.00 H new ATOM 0 HE ARG A 66 6.345 -1.466 11.984 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.710 -4.200 12.881 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.219 -4.211 14.573 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.677 -1.769 14.105 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.886 -2.846 15.260 1.00 0.00 H new