USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 284 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 130:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc=-0.00907 X(o=-0.0091,f=-0.035) USER MOD Single : A 13 SER OG : rot -21:sc= 0.928 USER MOD Single : A 19 HIS : no HD1:sc= -0.0801 X(o=-0.08,f=-0.22) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -8.28! C(o=-8.3!,f=-13!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 1.409 0.906 -2.284 1.00 0.00 C ATOM 4 O GLY A 1 0.245 0.710 -2.630 1.00 0.00 O ATOM 0 H1 GLY A 1 1.796 -0.622 0.688 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.283 0.967 0.380 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.360 -0.345 -0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.093 0.339 -1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.140 -1.016 -1.633 1.00 0.00 H new ATOM 8 N SER A 2 2.178 1.877 -2.754 1.00 0.00 N ATOM 9 CA SER A 2 1.678 2.814 -3.746 1.00 0.00 C ATOM 10 C SER A 2 2.839 3.611 -4.344 1.00 0.00 C ATOM 11 O SER A 2 3.924 3.663 -3.766 1.00 0.00 O ATOM 12 CB SER A 2 0.641 3.760 -3.138 1.00 0.00 C ATOM 13 OG SER A 2 -0.443 4.007 -4.028 1.00 0.00 O ATOM 0 H SER A 2 3.144 2.035 -2.466 1.00 0.00 H new ATOM 0 HA SER A 2 1.190 2.246 -4.538 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.259 3.332 -2.211 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.120 4.704 -2.879 1.00 0.00 H new ATOM 0 HG SER A 2 -1.291 3.862 -3.559 1.00 0.00 H new ATOM 19 N SER A 3 2.571 4.213 -5.493 1.00 0.00 N ATOM 20 CA SER A 3 3.580 5.006 -6.176 1.00 0.00 C ATOM 21 C SER A 3 3.590 6.431 -5.620 1.00 0.00 C ATOM 22 O SER A 3 3.285 7.383 -6.338 1.00 0.00 O ATOM 23 CB SER A 3 3.335 5.027 -7.686 1.00 0.00 C ATOM 24 OG SER A 3 4.196 4.127 -8.379 1.00 0.00 O ATOM 0 H SER A 3 1.670 4.168 -5.969 1.00 0.00 H new ATOM 0 HA SER A 3 4.553 4.547 -6.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.297 4.764 -7.889 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.487 6.038 -8.064 1.00 0.00 H new ATOM 0 HG SER A 3 4.008 4.168 -9.340 1.00 0.00 H new ATOM 30 N ARG A 4 3.942 6.534 -4.347 1.00 0.00 N ATOM 31 CA ARG A 4 3.995 7.827 -3.687 1.00 0.00 C ATOM 32 C ARG A 4 2.821 8.700 -4.134 1.00 0.00 C ATOM 33 O ARG A 4 3.009 9.859 -4.501 1.00 0.00 O ATOM 34 CB ARG A 4 5.307 8.550 -3.998 1.00 0.00 C ATOM 35 CG ARG A 4 6.379 8.213 -2.960 1.00 0.00 C ATOM 36 CD ARG A 4 7.238 7.034 -3.422 1.00 0.00 C ATOM 37 NE ARG A 4 7.847 6.362 -2.253 1.00 0.00 N ATOM 38 CZ ARG A 4 8.763 5.374 -2.340 1.00 0.00 C ATOM 39 NH1 ARG A 4 9.185 4.935 -3.544 1.00 0.00 N ATOM 40 NH2 ARG A 4 9.240 4.844 -1.229 1.00 0.00 N ATOM 0 H ARG A 4 4.193 5.742 -3.755 1.00 0.00 H new ATOM 0 HA ARG A 4 3.934 7.654 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.656 8.267 -4.991 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.138 9.627 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.012 9.084 -2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.906 7.972 -2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.627 6.326 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.018 7.385 -4.097 1.00 0.00 H new ATOM 0 HE ARG A 4 7.557 6.664 -1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.812 5.350 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.877 4.188 -3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.916 5.182 -0.323 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.933 4.097 -1.277 1.00 0.00 H new ATOM 53 N CYS A 5 1.636 8.110 -4.089 1.00 0.00 N ATOM 54 CA CYS A 5 0.431 8.820 -4.485 1.00 0.00 C ATOM 55 C CYS A 5 -0.758 7.868 -4.337 1.00 0.00 C ATOM 56 O CYS A 5 -1.290 7.375 -5.330 1.00 0.00 O ATOM 57 CB CYS A 5 0.544 9.376 -5.906 1.00 0.00 C ATOM 58 SG CYS A 5 -1.005 10.081 -6.579 1.00 0.00 S ATOM 0 H CYS A 5 1.484 7.148 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 5 0.285 9.685 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.314 10.148 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.881 8.578 -6.568 1.00 0.00 H new ATOM 63 N PRO A 6 -1.150 7.632 -3.056 1.00 0.00 N ATOM 64 CA PRO A 6 -2.266 6.748 -2.766 1.00 0.00 C ATOM 65 C PRO A 6 -3.600 7.426 -3.086 1.00 0.00 C ATOM 66 O PRO A 6 -3.633 8.604 -3.438 1.00 0.00 O ATOM 67 CB PRO A 6 -2.116 6.397 -1.295 1.00 0.00 C ATOM 68 CG PRO A 6 -1.200 7.456 -0.704 1.00 0.00 C ATOM 69 CD PRO A 6 -0.543 8.199 -1.855 1.00 0.00 C ATOM 0 HA PRO A 6 -2.261 5.847 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.084 6.394 -0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.691 5.401 -1.173 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.767 8.146 -0.079 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.445 6.995 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.724 9.272 -1.789 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.538 8.057 -1.853 1.00 0.00 H new ATOM 77 N PRO A 7 -4.695 6.632 -2.949 1.00 0.00 N ATOM 78 CA PRO A 7 -6.028 7.142 -3.220 1.00 0.00 C ATOM 79 C PRO A 7 -6.506 8.056 -2.089 1.00 0.00 C ATOM 80 O PRO A 7 -6.248 7.785 -0.917 1.00 0.00 O ATOM 81 CB PRO A 7 -6.896 5.906 -3.391 1.00 0.00 C ATOM 82 CG PRO A 7 -6.123 4.763 -2.755 1.00 0.00 C ATOM 83 CD PRO A 7 -4.694 5.232 -2.534 1.00 0.00 C ATOM 0 HA PRO A 7 -6.066 7.765 -4.113 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.864 6.039 -2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.090 5.708 -4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.580 4.473 -1.809 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.141 3.885 -3.400 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.400 5.129 -1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.989 4.645 -3.123 1.00 0.00 H new ATOM 91 N GLY A 8 -7.193 9.119 -2.480 1.00 0.00 N ATOM 92 CA GLY A 8 -7.709 10.073 -1.514 1.00 0.00 C ATOM 93 C GLY A 8 -8.440 11.221 -2.213 1.00 0.00 C ATOM 94 O GLY A 8 -7.875 12.296 -2.406 1.00 0.00 O ATOM 0 H GLY A 8 -7.404 9.341 -3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.389 9.569 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.889 10.470 -0.916 1.00 0.00 H new ATOM 98 N GLN A 9 -9.686 10.952 -2.574 1.00 0.00 N ATOM 99 CA GLN A 9 -10.501 11.949 -3.249 1.00 0.00 C ATOM 100 C GLN A 9 -11.791 12.199 -2.464 1.00 0.00 C ATOM 101 O GLN A 9 -12.808 12.581 -3.040 1.00 0.00 O ATOM 102 CB GLN A 9 -10.808 11.525 -4.686 1.00 0.00 C ATOM 103 CG GLN A 9 -10.893 12.741 -5.610 1.00 0.00 C ATOM 104 CD GLN A 9 -11.297 12.327 -7.027 1.00 0.00 C ATOM 105 OE1 GLN A 9 -10.763 11.395 -7.605 1.00 0.00 O ATOM 106 NE2 GLN A 9 -12.267 13.070 -7.552 1.00 0.00 N ATOM 0 H GLN A 9 -10.151 10.059 -2.412 1.00 0.00 H new ATOM 0 HA GLN A 9 -9.938 12.881 -3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.033 10.847 -5.042 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.749 10.976 -4.714 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.618 13.452 -5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.929 13.250 -5.637 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.671 13.836 -7.013 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -12.607 12.874 -8.493 1.00 0.00 H new ATOM 115 N PHE A 10 -11.706 11.974 -1.161 1.00 0.00 N ATOM 116 CA PHE A 10 -12.853 12.170 -0.291 1.00 0.00 C ATOM 117 C PHE A 10 -13.294 13.636 -0.288 1.00 0.00 C ATOM 118 O PHE A 10 -13.047 14.364 -1.248 1.00 0.00 O ATOM 119 CB PHE A 10 -12.416 11.778 1.122 1.00 0.00 C ATOM 120 CG PHE A 10 -11.270 12.627 1.677 1.00 0.00 C ATOM 121 CD1 PHE A 10 -10.586 13.467 0.854 1.00 0.00 C ATOM 122 CD2 PHE A 10 -10.937 12.542 2.992 1.00 0.00 C ATOM 123 CE1 PHE A 10 -9.523 14.254 1.369 1.00 0.00 C ATOM 124 CE2 PHE A 10 -9.873 13.330 3.507 1.00 0.00 C ATOM 125 CZ PHE A 10 -9.189 14.170 2.685 1.00 0.00 C ATOM 0 H PHE A 10 -10.860 11.658 -0.687 1.00 0.00 H new ATOM 0 HA PHE A 10 -13.691 11.567 -0.639 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.272 11.859 1.792 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -12.111 10.731 1.120 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -10.852 13.535 -0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -11.481 11.876 3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.979 14.920 0.716 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.607 13.262 4.552 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.381 14.770 3.077 1.00 0.00 H new ATOM 135 N ARG A 11 -13.939 14.024 0.803 1.00 0.00 N ATOM 136 CA ARG A 11 -14.416 15.389 0.944 1.00 0.00 C ATOM 137 C ARG A 11 -13.684 16.091 2.089 1.00 0.00 C ATOM 138 O ARG A 11 -14.154 17.107 2.600 1.00 0.00 O ATOM 139 CB ARG A 11 -15.922 15.420 1.214 1.00 0.00 C ATOM 140 CG ARG A 11 -16.660 16.190 0.117 1.00 0.00 C ATOM 141 CD ARG A 11 -17.963 16.790 0.650 1.00 0.00 C ATOM 142 NE ARG A 11 -18.707 17.442 -0.450 1.00 0.00 N ATOM 143 CZ ARG A 11 -18.316 18.584 -1.056 1.00 0.00 C ATOM 144 NH1 ARG A 11 -17.182 19.209 -0.673 1.00 0.00 N ATOM 145 NH2 ARG A 11 -19.058 19.079 -2.029 1.00 0.00 N ATOM 0 H ARG A 11 -14.142 13.417 1.597 1.00 0.00 H new ATOM 0 HA ARG A 11 -14.216 15.910 0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -16.306 14.401 1.270 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -16.112 15.886 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -16.020 16.984 -0.268 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -16.877 15.523 -0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -18.575 16.009 1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -17.745 17.516 1.433 1.00 0.00 H new ATOM 0 HE ARG A 11 -19.569 17.002 -0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.614 18.819 0.079 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -16.894 20.071 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.913 18.600 -2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.777 19.941 -2.497 1.00 0.00 H new ATOM 158 N CYS A 12 -12.546 15.522 2.459 1.00 0.00 N ATOM 159 CA CYS A 12 -11.745 16.081 3.534 1.00 0.00 C ATOM 160 C CYS A 12 -12.443 15.777 4.862 1.00 0.00 C ATOM 161 O CYS A 12 -12.699 16.683 5.654 1.00 0.00 O ATOM 162 CB CYS A 12 -11.510 17.581 3.344 1.00 0.00 C ATOM 163 SG CYS A 12 -10.244 18.306 4.448 1.00 0.00 S ATOM 0 H CYS A 12 -12.160 14.679 2.033 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.757 15.622 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.215 17.760 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.453 18.105 3.502 1.00 0.00 H new ATOM 168 N SER A 13 -12.731 14.500 5.063 1.00 0.00 N ATOM 169 CA SER A 13 -13.395 14.065 6.280 1.00 0.00 C ATOM 170 C SER A 13 -12.796 12.741 6.758 1.00 0.00 C ATOM 171 O SER A 13 -13.329 12.106 7.667 1.00 0.00 O ATOM 172 CB SER A 13 -14.902 13.919 6.064 1.00 0.00 C ATOM 173 OG SER A 13 -15.552 13.357 7.201 1.00 0.00 O ATOM 0 H SER A 13 -12.517 13.752 4.403 1.00 0.00 H new ATOM 0 HA SER A 13 -13.238 14.825 7.045 1.00 0.00 H new ATOM 0 HB2 SER A 13 -15.333 14.896 5.846 1.00 0.00 H new ATOM 0 HB3 SER A 13 -15.084 13.289 5.194 1.00 0.00 H new ATOM 0 HG SER A 13 -14.896 12.876 7.748 1.00 0.00 H new ATOM 179 N GLU A 14 -11.696 12.362 6.123 1.00 0.00 N ATOM 180 CA GLU A 14 -11.020 11.124 6.472 1.00 0.00 C ATOM 181 C GLU A 14 -9.838 10.882 5.531 1.00 0.00 C ATOM 182 O GLU A 14 -10.027 10.654 4.337 1.00 0.00 O ATOM 183 CB GLU A 14 -11.991 9.943 6.448 1.00 0.00 C ATOM 184 CG GLU A 14 -12.876 9.985 5.200 1.00 0.00 C ATOM 185 CD GLU A 14 -13.956 8.903 5.257 1.00 0.00 C ATOM 186 OE1 GLU A 14 -15.121 9.205 5.556 1.00 0.00 O ATOM 187 OE2 GLU A 14 -13.550 7.712 4.974 1.00 0.00 O ATOM 0 H GLU A 14 -11.257 12.890 5.369 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.637 11.216 7.489 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.432 9.008 6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -12.615 9.963 7.341 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -13.343 10.966 5.114 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.263 9.845 4.310 1.00 0.00 H new ATOM 195 N PRO A 15 -8.613 10.941 6.119 1.00 0.00 N ATOM 196 CA PRO A 15 -7.401 10.731 5.346 1.00 0.00 C ATOM 197 C PRO A 15 -7.210 9.249 5.019 1.00 0.00 C ATOM 198 O PRO A 15 -6.930 8.444 5.906 1.00 0.00 O ATOM 199 CB PRO A 15 -6.283 11.298 6.206 1.00 0.00 C ATOM 200 CG PRO A 15 -6.843 11.381 7.617 1.00 0.00 C ATOM 201 CD PRO A 15 -8.351 11.209 7.530 1.00 0.00 C ATOM 0 HA PRO A 15 -7.430 11.226 4.376 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.402 10.658 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.976 12.281 5.849 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.406 10.607 8.247 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.594 12.340 8.071 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.693 10.387 8.159 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.872 12.106 7.866 1.00 0.00 H new ATOM 209 N PRO A 16 -7.373 8.924 3.708 1.00 0.00 N ATOM 210 CA PRO A 16 -7.221 7.553 3.252 1.00 0.00 C ATOM 211 C PRO A 16 -5.746 7.151 3.204 1.00 0.00 C ATOM 212 O PRO A 16 -5.359 6.128 3.767 1.00 0.00 O ATOM 213 CB PRO A 16 -7.892 7.515 1.888 1.00 0.00 C ATOM 214 CG PRO A 16 -7.983 8.961 1.429 1.00 0.00 C ATOM 215 CD PRO A 16 -7.704 9.851 2.629 1.00 0.00 C ATOM 0 HA PRO A 16 -7.681 6.832 3.928 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.313 6.917 1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.881 7.062 1.952 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.262 9.155 0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.972 9.170 1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.881 10.538 2.430 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.573 10.459 2.882 1.00 0.00 H new ATOM 223 N GLY A 17 -4.962 7.977 2.526 1.00 0.00 N ATOM 224 CA GLY A 17 -3.538 7.720 2.397 1.00 0.00 C ATOM 225 C GLY A 17 -2.732 9.011 2.555 1.00 0.00 C ATOM 226 O GLY A 17 -2.003 9.407 1.647 1.00 0.00 O ATOM 0 H GLY A 17 -5.286 8.825 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.225 6.997 3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.332 7.275 1.424 1.00 0.00 H new ATOM 230 N ALA A 18 -2.891 9.632 3.715 1.00 0.00 N ATOM 231 CA ALA A 18 -2.187 10.870 4.004 1.00 0.00 C ATOM 232 C ALA A 18 -0.770 10.791 3.431 1.00 0.00 C ATOM 233 O ALA A 18 0.016 9.931 3.825 1.00 0.00 O ATOM 234 CB ALA A 18 -2.192 11.120 5.513 1.00 0.00 C ATOM 0 H ALA A 18 -3.497 9.301 4.466 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.687 11.715 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.664 12.049 5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.221 11.197 5.866 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.695 10.293 6.020 1.00 0.00 H new ATOM 240 N HIS A 19 -0.487 11.701 2.511 1.00 0.00 N ATOM 241 CA HIS A 19 0.821 11.746 1.880 1.00 0.00 C ATOM 242 C HIS A 19 0.859 12.882 0.856 1.00 0.00 C ATOM 243 O HIS A 19 0.602 12.666 -0.327 1.00 0.00 O ATOM 244 CB HIS A 19 1.178 10.388 1.272 1.00 0.00 C ATOM 245 CG HIS A 19 2.498 9.830 1.747 1.00 0.00 C ATOM 246 ND1 HIS A 19 3.637 10.606 1.876 1.00 0.00 N ATOM 247 CD2 HIS A 19 2.849 8.566 2.122 1.00 0.00 C ATOM 248 CE1 HIS A 19 4.622 9.834 2.310 1.00 0.00 C ATOM 249 NE2 HIS A 19 4.132 8.570 2.461 1.00 0.00 N ATOM 0 H HIS A 19 -1.141 12.413 2.187 1.00 0.00 H new ATOM 0 HA HIS A 19 1.583 11.955 2.631 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.388 9.676 1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.205 10.483 0.187 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.194 7.708 2.140 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.635 10.150 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.664 7.761 2.782 1.00 0.00 H new ATOM 257 N GLY A 20 1.181 14.069 1.349 1.00 0.00 N ATOM 258 CA GLY A 20 1.256 15.240 0.492 1.00 0.00 C ATOM 259 C GLY A 20 1.901 14.896 -0.852 1.00 0.00 C ATOM 260 O GLY A 20 1.655 15.566 -1.853 1.00 0.00 O ATOM 0 H GLY A 20 1.393 14.245 2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.255 15.639 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.833 16.021 0.987 1.00 0.00 H new ATOM 264 N GLU A 21 2.716 13.851 -0.831 1.00 0.00 N ATOM 265 CA GLU A 21 3.398 13.409 -2.035 1.00 0.00 C ATOM 266 C GLU A 21 2.465 13.513 -3.243 1.00 0.00 C ATOM 267 O GLU A 21 2.920 13.707 -4.369 1.00 0.00 O ATOM 268 CB GLU A 21 3.928 11.983 -1.873 1.00 0.00 C ATOM 269 CG GLU A 21 5.295 11.827 -2.544 1.00 0.00 C ATOM 270 CD GLU A 21 6.331 12.750 -1.899 1.00 0.00 C ATOM 271 OE1 GLU A 21 6.001 13.493 -0.963 1.00 0.00 O ATOM 272 OE2 GLU A 21 7.515 12.676 -2.404 1.00 0.00 O ATOM 0 H GLU A 21 2.919 13.298 0.001 1.00 0.00 H new ATOM 0 HA GLU A 21 4.254 14.063 -2.204 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.009 11.739 -0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.222 11.277 -2.310 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.626 10.792 -2.466 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.211 12.055 -3.606 1.00 0.00 H new ATOM 280 N CYS A 22 1.176 13.380 -2.967 1.00 0.00 N ATOM 281 CA CYS A 22 0.174 13.457 -4.017 1.00 0.00 C ATOM 282 C CYS A 22 -1.009 14.274 -3.494 1.00 0.00 C ATOM 283 O CYS A 22 -1.222 15.408 -3.922 1.00 0.00 O ATOM 284 CB CYS A 22 -0.257 12.067 -4.491 1.00 0.00 C ATOM 285 SG CYS A 22 -1.168 12.046 -6.077 1.00 0.00 S ATOM 0 H CYS A 22 0.802 13.219 -2.032 1.00 0.00 H new ATOM 0 HA CYS A 22 0.597 13.952 -4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.630 11.441 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.883 11.614 -3.722 1.00 0.00 H new ATOM 290 N TYR A 23 -1.747 13.667 -2.577 1.00 0.00 N ATOM 291 CA TYR A 23 -2.902 14.324 -1.991 1.00 0.00 C ATOM 292 C TYR A 23 -2.512 15.102 -0.733 1.00 0.00 C ATOM 293 O TYR A 23 -1.734 14.615 0.087 1.00 0.00 O ATOM 294 CB TYR A 23 -3.872 13.206 -1.604 1.00 0.00 C ATOM 295 CG TYR A 23 -4.776 12.742 -2.748 1.00 0.00 C ATOM 296 CD1 TYR A 23 -5.511 13.665 -3.464 1.00 0.00 C ATOM 297 CD2 TYR A 23 -4.856 11.401 -3.063 1.00 0.00 C ATOM 298 CE1 TYR A 23 -6.362 13.228 -4.540 1.00 0.00 C ATOM 299 CE2 TYR A 23 -5.707 10.965 -4.140 1.00 0.00 C ATOM 300 CZ TYR A 23 -6.418 11.900 -4.826 1.00 0.00 C ATOM 301 OH TYR A 23 -7.221 11.488 -5.843 1.00 0.00 O ATOM 0 H TYR A 23 -1.567 12.727 -2.225 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.339 15.032 -2.696 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.300 12.353 -1.238 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.495 13.550 -0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.448 14.715 -3.217 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -4.281 10.679 -2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.943 13.940 -5.108 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.779 9.919 -4.397 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.160 10.514 -5.934 1.00 0.00 H new ATOM 311 N PRO A 24 -3.083 16.330 -0.616 1.00 0.00 N ATOM 312 CA PRO A 24 -2.803 17.181 0.529 1.00 0.00 C ATOM 313 C PRO A 24 -3.537 16.682 1.775 1.00 0.00 C ATOM 314 O PRO A 24 -3.474 17.312 2.830 1.00 0.00 O ATOM 315 CB PRO A 24 -3.238 18.573 0.100 1.00 0.00 C ATOM 316 CG PRO A 24 -4.169 18.373 -1.084 1.00 0.00 C ATOM 317 CD PRO A 24 -4.009 16.940 -1.566 1.00 0.00 C ATOM 0 HA PRO A 24 -1.750 17.176 0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.746 19.091 0.913 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.378 19.182 -0.178 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.202 18.565 -0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -3.927 19.074 -1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.965 16.417 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.614 16.906 -2.581 1.00 0.00 H new ATOM 325 N GLN A 25 -4.216 15.556 1.612 1.00 0.00 N ATOM 326 CA GLN A 25 -4.961 14.966 2.711 1.00 0.00 C ATOM 327 C GLN A 25 -4.055 14.788 3.932 1.00 0.00 C ATOM 328 O GLN A 25 -4.539 14.585 5.044 1.00 0.00 O ATOM 329 CB GLN A 25 -5.588 13.633 2.296 1.00 0.00 C ATOM 330 CG GLN A 25 -4.525 12.538 2.187 1.00 0.00 C ATOM 331 CD GLN A 25 -4.652 11.782 0.862 1.00 0.00 C ATOM 332 OE1 GLN A 25 -5.626 11.905 0.138 1.00 0.00 O ATOM 333 NE2 GLN A 25 -3.615 10.995 0.587 1.00 0.00 N ATOM 0 H GLN A 25 -4.266 15.037 0.735 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.771 15.644 2.979 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.344 13.340 3.025 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -6.096 13.748 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.532 12.981 2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.628 11.841 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.831 10.938 1.237 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.604 10.448 -0.274 1.00 0.00 H new ATOM 342 N ASP A 26 -2.756 14.871 3.682 1.00 0.00 N ATOM 343 CA ASP A 26 -1.779 14.722 4.747 1.00 0.00 C ATOM 344 C ASP A 26 -2.188 15.595 5.935 1.00 0.00 C ATOM 345 O ASP A 26 -2.096 15.168 7.085 1.00 0.00 O ATOM 346 CB ASP A 26 -0.390 15.171 4.286 1.00 0.00 C ATOM 347 CG ASP A 26 0.552 15.611 5.408 1.00 0.00 C ATOM 348 OD1 ASP A 26 0.928 14.811 6.277 1.00 0.00 O ATOM 349 OD2 ASP A 26 0.907 16.851 5.367 1.00 0.00 O ATOM 0 H ASP A 26 -2.358 15.039 2.758 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.744 13.669 5.028 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.078 14.352 3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.506 15.997 3.584 1.00 0.00 H new ATOM 355 N TRP A 27 -2.630 16.803 5.616 1.00 0.00 N ATOM 356 CA TRP A 27 -3.053 17.740 6.643 1.00 0.00 C ATOM 357 C TRP A 27 -3.947 16.987 7.631 1.00 0.00 C ATOM 358 O TRP A 27 -3.824 17.162 8.842 1.00 0.00 O ATOM 359 CB TRP A 27 -3.741 18.958 6.023 1.00 0.00 C ATOM 360 CG TRP A 27 -2.946 19.614 4.892 1.00 0.00 C ATOM 361 CD1 TRP A 27 -3.292 19.735 3.603 1.00 0.00 C ATOM 362 CD2 TRP A 27 -1.648 20.236 5.002 1.00 0.00 C ATOM 363 NE1 TRP A 27 -2.317 20.388 2.877 1.00 0.00 N ATOM 364 CE2 TRP A 27 -1.286 20.702 3.755 1.00 0.00 C ATOM 365 CE3 TRP A 27 -0.810 20.401 6.118 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -0.077 21.363 3.505 1.00 0.00 C ATOM 367 CZ3 TRP A 27 0.395 21.063 5.852 1.00 0.00 C ATOM 368 CH2 TRP A 27 0.775 21.538 4.603 1.00 0.00 C ATOM 0 H TRP A 27 -2.704 17.154 4.661 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.193 18.135 7.183 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.716 18.656 5.640 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.920 19.697 6.803 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.218 19.368 3.185 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -2.347 20.601 1.880 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.074 20.045 7.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 0.184 21.719 2.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 1.077 21.215 6.676 1.00 0.00 H new ATOM 0 HH2 TRP A 27 1.723 22.040 4.479 1.00 0.00 H new ATOM 379 N LEU A 28 -4.826 16.165 7.076 1.00 0.00 N ATOM 380 CA LEU A 28 -5.739 15.385 7.893 1.00 0.00 C ATOM 381 C LEU A 28 -4.936 14.443 8.792 1.00 0.00 C ATOM 382 O LEU A 28 -3.850 14.000 8.420 1.00 0.00 O ATOM 383 CB LEU A 28 -6.766 14.668 7.014 1.00 0.00 C ATOM 384 CG LEU A 28 -7.721 15.569 6.228 1.00 0.00 C ATOM 385 CD1 LEU A 28 -7.171 15.866 4.832 1.00 0.00 C ATOM 386 CD2 LEU A 28 -9.126 14.964 6.174 1.00 0.00 C ATOM 0 H LEU A 28 -4.925 16.023 6.071 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.315 16.038 8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.231 14.035 6.307 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.359 14.008 7.647 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.800 16.522 6.752 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.869 16.508 4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.208 16.370 4.920 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.043 14.932 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.785 15.624 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.084 13.990 5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.511 14.847 7.187 1.00 0.00 H new ATOM 398 N CYS A 29 -5.500 14.164 9.958 1.00 0.00 N ATOM 399 CA CYS A 29 -4.849 13.283 10.913 1.00 0.00 C ATOM 400 C CYS A 29 -3.367 13.657 10.979 1.00 0.00 C ATOM 401 O CYS A 29 -2.519 12.943 10.447 1.00 0.00 O ATOM 402 CB CYS A 29 -5.050 11.810 10.551 1.00 0.00 C ATOM 403 SG CYS A 29 -6.278 10.927 11.582 1.00 0.00 S ATOM 0 H CYS A 29 -6.401 14.533 10.263 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.299 13.413 11.897 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.359 11.746 9.508 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.092 11.296 10.632 1.00 0.00 H new ATOM 408 N ASP A 30 -3.101 14.776 11.638 1.00 0.00 N ATOM 409 CA ASP A 30 -1.737 15.253 11.781 1.00 0.00 C ATOM 410 C ASP A 30 -1.508 15.707 13.224 1.00 0.00 C ATOM 411 O ASP A 30 -0.558 15.272 13.872 1.00 0.00 O ATOM 412 CB ASP A 30 -1.472 16.448 10.862 1.00 0.00 C ATOM 413 CG ASP A 30 -1.667 17.819 11.512 1.00 0.00 C ATOM 414 OD1 ASP A 30 -0.753 18.228 12.260 1.00 0.00 O ATOM 415 OD2 ASP A 30 -2.726 18.428 11.246 1.00 0.00 O ATOM 0 H ASP A 30 -3.807 15.365 12.078 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.065 14.437 11.515 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.450 16.381 10.490 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.132 16.375 9.997 1.00 0.00 H new ATOM 420 N GLY A 31 -2.396 16.576 13.685 1.00 0.00 N ATOM 421 CA GLY A 31 -2.304 17.093 15.040 1.00 0.00 C ATOM 422 C GLY A 31 -3.416 18.107 15.317 1.00 0.00 C ATOM 423 O GLY A 31 -4.059 18.057 16.364 1.00 0.00 O ATOM 0 H GLY A 31 -3.183 16.935 13.144 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.371 16.271 15.752 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.332 17.564 15.188 1.00 0.00 H new ATOM 427 N HIS A 32 -3.608 19.002 14.360 1.00 0.00 N ATOM 428 CA HIS A 32 -4.631 20.026 14.487 1.00 0.00 C ATOM 429 C HIS A 32 -5.699 19.822 13.411 1.00 0.00 C ATOM 430 O HIS A 32 -5.375 19.583 12.248 1.00 0.00 O ATOM 431 CB HIS A 32 -4.009 21.423 14.448 1.00 0.00 C ATOM 432 CG HIS A 32 -3.932 22.099 15.797 1.00 0.00 C ATOM 433 ND1 HIS A 32 -4.880 23.008 16.235 1.00 0.00 N ATOM 434 CD2 HIS A 32 -3.013 21.989 16.798 1.00 0.00 C ATOM 435 CE1 HIS A 32 -4.535 23.420 17.446 1.00 0.00 C ATOM 436 NE2 HIS A 32 -3.378 22.788 17.793 1.00 0.00 N ATOM 0 H HIS A 32 -3.072 19.040 13.493 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.121 19.937 15.457 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.004 21.351 14.031 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.590 22.050 13.772 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.136 21.358 16.784 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.076 24.132 18.052 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.876 22.909 18.672 1.00 0.00 H new ATOM 444 N PRO A 33 -6.983 19.927 13.847 1.00 0.00 N ATOM 445 CA PRO A 33 -8.100 19.756 12.934 1.00 0.00 C ATOM 446 C PRO A 33 -8.268 20.985 12.038 1.00 0.00 C ATOM 447 O PRO A 33 -8.355 22.109 12.530 1.00 0.00 O ATOM 448 CB PRO A 33 -9.303 19.504 13.827 1.00 0.00 C ATOM 449 CG PRO A 33 -8.909 20.001 15.209 1.00 0.00 C ATOM 450 CD PRO A 33 -7.403 20.209 15.217 1.00 0.00 C ATOM 0 HA PRO A 33 -7.954 18.927 12.241 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.181 20.033 13.457 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.556 18.444 13.851 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.424 20.933 15.441 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.199 19.278 15.972 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -7.145 21.227 15.509 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.915 19.541 15.926 1.00 0.00 H new ATOM 458 N ASP A 34 -8.307 20.729 10.738 1.00 0.00 N ATOM 459 CA ASP A 34 -8.463 21.800 9.769 1.00 0.00 C ATOM 460 C ASP A 34 -9.065 21.234 8.482 1.00 0.00 C ATOM 461 O ASP A 34 -8.387 21.154 7.458 1.00 0.00 O ATOM 462 CB ASP A 34 -7.113 22.431 9.423 1.00 0.00 C ATOM 463 CG ASP A 34 -5.891 21.654 9.917 1.00 0.00 C ATOM 464 OD1 ASP A 34 -5.705 20.518 9.431 1.00 0.00 O ATOM 465 OD2 ASP A 34 -5.170 22.214 10.771 1.00 0.00 O ATOM 0 H ASP A 34 -8.233 19.795 10.334 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.113 22.558 10.206 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.045 22.536 8.340 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.080 23.436 9.843 1.00 0.00 H new ATOM 470 N CYS A 35 -10.331 20.855 8.574 1.00 0.00 N ATOM 471 CA CYS A 35 -11.032 20.298 7.430 1.00 0.00 C ATOM 472 C CYS A 35 -12.411 20.954 7.345 1.00 0.00 C ATOM 473 O CYS A 35 -12.643 22.001 7.949 1.00 0.00 O ATOM 474 CB CYS A 35 -11.129 18.774 7.513 1.00 0.00 C ATOM 475 SG CYS A 35 -10.224 17.875 6.200 1.00 0.00 S ATOM 0 H CYS A 35 -10.890 20.923 9.424 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.473 20.511 6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -10.749 18.452 8.483 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -12.180 18.488 7.472 1.00 0.00 H new ATOM 480 N ASP A 36 -13.291 20.312 6.591 1.00 0.00 N ATOM 481 CA ASP A 36 -14.642 20.820 6.420 1.00 0.00 C ATOM 482 C ASP A 36 -15.128 21.420 7.741 1.00 0.00 C ATOM 483 O ASP A 36 -15.637 22.540 7.768 1.00 0.00 O ATOM 484 CB ASP A 36 -15.606 19.699 6.027 1.00 0.00 C ATOM 485 CG ASP A 36 -17.085 20.092 6.016 1.00 0.00 C ATOM 486 OD1 ASP A 36 -17.808 19.884 7.002 1.00 0.00 O ATOM 487 OD2 ASP A 36 -17.495 20.641 4.923 1.00 0.00 O ATOM 0 H ASP A 36 -13.095 19.445 6.091 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.622 21.572 5.631 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -15.334 19.338 5.035 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -15.472 18.866 6.717 1.00 0.00 H new ATOM 493 N ASP A 37 -14.954 20.649 8.804 1.00 0.00 N ATOM 494 CA ASP A 37 -15.368 21.090 10.125 1.00 0.00 C ATOM 495 C ASP A 37 -14.187 20.973 11.091 1.00 0.00 C ATOM 496 O ASP A 37 -13.762 21.966 11.679 1.00 0.00 O ATOM 497 CB ASP A 37 -16.507 20.222 10.663 1.00 0.00 C ATOM 498 CG ASP A 37 -17.499 20.949 11.573 1.00 0.00 C ATOM 499 OD1 ASP A 37 -17.164 21.338 12.702 1.00 0.00 O ATOM 500 OD2 ASP A 37 -18.677 21.115 11.073 1.00 0.00 O ATOM 0 H ASP A 37 -14.532 19.721 8.777 1.00 0.00 H new ATOM 0 HA ASP A 37 -15.708 22.122 10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -17.053 19.801 9.819 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -16.077 19.385 11.214 1.00 0.00 H new ATOM 506 N GLY A 38 -13.692 19.752 11.224 1.00 0.00 N ATOM 507 CA GLY A 38 -12.568 19.492 12.108 1.00 0.00 C ATOM 508 C GLY A 38 -12.608 18.058 12.639 1.00 0.00 C ATOM 509 O GLY A 38 -12.386 17.825 13.826 1.00 0.00 O ATOM 0 H GLY A 38 -14.048 18.931 10.734 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.633 19.659 11.573 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.587 20.193 12.942 1.00 0.00 H new ATOM 513 N ARG A 39 -12.893 17.134 11.733 1.00 0.00 N ATOM 514 CA ARG A 39 -12.964 15.728 12.094 1.00 0.00 C ATOM 515 C ARG A 39 -11.884 14.935 11.357 1.00 0.00 C ATOM 516 O ARG A 39 -11.731 13.734 11.578 1.00 0.00 O ATOM 517 CB ARG A 39 -14.337 15.142 11.758 1.00 0.00 C ATOM 518 CG ARG A 39 -14.878 15.728 10.452 1.00 0.00 C ATOM 519 CD ARG A 39 -16.213 15.083 10.073 1.00 0.00 C ATOM 520 NE ARG A 39 -17.325 16.016 10.359 1.00 0.00 N ATOM 521 CZ ARG A 39 -17.645 17.073 9.583 1.00 0.00 C ATOM 522 NH1 ARG A 39 -16.937 17.340 8.464 1.00 0.00 N ATOM 523 NH2 ARG A 39 -18.659 17.842 9.933 1.00 0.00 N ATOM 0 H ARG A 39 -13.077 17.332 10.749 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.803 15.653 13.169 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -14.262 14.058 11.671 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -15.034 15.350 12.570 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -15.008 16.805 10.559 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -14.154 15.572 9.652 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -16.212 14.819 9.015 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -16.351 14.158 10.632 1.00 0.00 H new ATOM 0 HE ARG A 39 -17.885 15.850 11.195 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -16.155 16.741 8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -17.185 18.141 7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -19.189 17.634 10.780 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -18.913 18.644 9.357 1.00 0.00 H new ATOM 536 N ASP A 40 -11.162 15.637 10.496 1.00 0.00 N ATOM 537 CA ASP A 40 -10.101 15.013 9.725 1.00 0.00 C ATOM 538 C ASP A 40 -9.248 14.143 10.650 1.00 0.00 C ATOM 539 O ASP A 40 -8.667 13.151 10.214 1.00 0.00 O ATOM 540 CB ASP A 40 -9.189 16.066 9.091 1.00 0.00 C ATOM 541 CG ASP A 40 -8.450 16.964 10.086 1.00 0.00 C ATOM 542 OD1 ASP A 40 -8.907 17.020 11.248 1.00 0.00 O ATOM 543 OD2 ASP A 40 -7.446 17.575 9.661 1.00 0.00 O ATOM 0 H ASP A 40 -11.291 16.633 10.315 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.562 14.415 8.939 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.454 15.559 8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -9.788 16.695 8.432 1.00 0.00 H new ATOM 548 N GLU A 41 -9.199 14.548 11.911 1.00 0.00 N ATOM 549 CA GLU A 41 -8.426 13.817 12.901 1.00 0.00 C ATOM 550 C GLU A 41 -9.207 13.715 14.213 1.00 0.00 C ATOM 551 O GLU A 41 -8.632 13.839 15.293 1.00 0.00 O ATOM 552 CB GLU A 41 -7.062 14.473 13.125 1.00 0.00 C ATOM 553 CG GLU A 41 -7.180 15.682 14.055 1.00 0.00 C ATOM 554 CD GLU A 41 -6.120 16.734 13.724 1.00 0.00 C ATOM 555 OE1 GLU A 41 -5.613 16.688 12.582 1.00 0.00 O ATOM 556 OE2 GLU A 41 -5.841 17.560 14.620 1.00 0.00 O ATOM 0 H GLU A 41 -9.682 15.372 12.269 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.250 12.809 12.525 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.371 13.747 13.553 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.643 14.785 12.168 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.174 16.120 13.963 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.068 15.361 15.091 1.00 0.00 H new ATOM 563 N TRP A 42 -10.506 13.489 14.076 1.00 0.00 N ATOM 564 CA TRP A 42 -11.371 13.369 15.237 1.00 0.00 C ATOM 565 C TRP A 42 -10.750 12.341 16.185 1.00 0.00 C ATOM 566 O TRP A 42 -10.050 12.705 17.129 1.00 0.00 O ATOM 567 CB TRP A 42 -12.799 13.012 14.821 1.00 0.00 C ATOM 568 CG TRP A 42 -13.850 14.032 15.266 1.00 0.00 C ATOM 569 CD1 TRP A 42 -13.741 14.965 16.221 1.00 0.00 C ATOM 570 CD2 TRP A 42 -15.181 14.184 14.729 1.00 0.00 C ATOM 571 NE1 TRP A 42 -14.901 15.705 16.339 1.00 0.00 N ATOM 572 CE2 TRP A 42 -15.804 15.215 15.403 1.00 0.00 C ATOM 573 CE3 TRP A 42 -15.837 13.474 13.708 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -17.113 15.629 15.130 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -17.145 13.900 13.448 1.00 0.00 C ATOM 576 CH2 TRP A 42 -17.786 14.936 14.117 1.00 0.00 C ATOM 0 H TRP A 42 -10.980 13.386 13.179 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.449 14.322 15.760 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -12.837 12.916 13.736 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -13.055 12.037 15.236 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -12.857 15.119 16.823 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.065 16.470 16.993 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -15.369 12.665 13.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -17.578 16.439 15.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -17.695 13.387 12.673 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -18.799 15.205 13.856 1.00 0.00 H new ATOM 587 N GLY A 43 -11.029 11.077 15.902 1.00 0.00 N ATOM 588 CA GLY A 43 -10.506 9.994 16.717 1.00 0.00 C ATOM 589 C GLY A 43 -9.051 9.690 16.358 1.00 0.00 C ATOM 590 O GLY A 43 -8.675 8.529 16.201 1.00 0.00 O ATOM 0 H GLY A 43 -11.611 10.779 15.119 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.576 10.261 17.771 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -11.114 9.101 16.574 1.00 0.00 H new ATOM 594 N CYS A 44 -8.270 10.754 16.237 1.00 0.00 N ATOM 595 CA CYS A 44 -6.863 10.615 15.899 1.00 0.00 C ATOM 596 C CYS A 44 -6.034 11.025 17.117 1.00 0.00 C ATOM 597 O CYS A 44 -4.874 10.634 17.244 1.00 0.00 O ATOM 598 CB CYS A 44 -6.497 11.432 14.658 1.00 0.00 C ATOM 599 SG CYS A 44 -5.476 10.541 13.428 1.00 0.00 S ATOM 0 H CYS A 44 -8.585 11.716 16.367 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.647 9.577 15.647 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.416 11.764 14.175 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.961 12.327 14.974 1.00 0.00 H new ATOM 604 N GLY A 45 -6.660 11.809 17.983 1.00 0.00 N ATOM 605 CA GLY A 45 -5.994 12.276 19.187 1.00 0.00 C ATOM 606 C GLY A 45 -5.369 11.110 19.956 1.00 0.00 C ATOM 607 O GLY A 45 -6.059 10.408 20.693 1.00 0.00 O ATOM 0 H GLY A 45 -7.621 12.132 17.875 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.221 12.998 18.923 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.710 12.795 19.825 1.00 0.00 H new ATOM 611 N THR A 46 -4.070 10.941 19.758 1.00 0.00 N ATOM 612 CA THR A 46 -3.344 9.872 20.423 1.00 0.00 C ATOM 613 C THR A 46 -2.163 10.440 21.211 1.00 0.00 C ATOM 614 O THR A 46 -1.468 11.336 20.735 1.00 0.00 O ATOM 615 CB THR A 46 -2.932 8.849 19.363 1.00 0.00 C ATOM 616 OG1 THR A 46 -2.348 7.788 20.113 1.00 0.00 O ATOM 617 CG2 THR A 46 -1.791 9.351 18.477 1.00 0.00 C ATOM 0 H THR A 46 -3.501 11.527 19.146 1.00 0.00 H new ATOM 0 HA THR A 46 -3.971 9.365 21.157 1.00 0.00 H new ATOM 0 HB THR A 46 -3.793 8.604 18.741 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.054 7.079 19.503 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.538 8.587 17.742 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.103 10.260 17.962 1.00 0.00 H new ATOM 0 HG23 THR A 46 -0.918 9.565 19.094 1.00 0.00 H new ATOM 625 N SER A 47 -1.971 9.894 22.403 1.00 0.00 N ATOM 626 CA SER A 47 -0.885 10.335 23.262 1.00 0.00 C ATOM 627 C SER A 47 -0.537 9.239 24.271 1.00 0.00 C ATOM 628 O SER A 47 -0.091 8.158 23.888 1.00 0.00 O ATOM 629 CB SER A 47 -1.251 11.630 23.991 1.00 0.00 C ATOM 630 OG SER A 47 -0.215 12.605 23.900 1.00 0.00 O ATOM 0 H SER A 47 -2.549 9.150 22.794 1.00 0.00 H new ATOM 0 HA SER A 47 -0.014 10.534 22.637 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.170 12.037 23.568 1.00 0.00 H new ATOM 0 HB3 SER A 47 -1.452 11.411 25.040 1.00 0.00 H new ATOM 0 HG SER A 47 -0.487 13.417 24.376 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 -5.115 18.326 10.668 1.00 0.00 CA