USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 13 TYR OH : rot 180:sc= 0.0277 USER MOD Set 1.2: A 28 GLN : amide:sc= -1.69! C(o=-1.7!,f=-1.9!) USER MOD Set 2.1: A 10 THR OG1 : rot 180:sc= 0.962 USER MOD Set 2.2: A 36 SER OG : rot -9:sc= 1.12 USER MOD Single : A 1 ASN : amide:sc= -0.79 K(o=-0.79,f=-1.9) USER MOD Single : A 1 ASN N :NH3+ 179:sc= 1.93 (180deg=1.92) USER MOD Single : A 7 THR OG1 : rot 20:sc= 1.26 USER MOD Single : A 16 SER OG : rot 120:sc= -0.467 USER MOD Single : A 17 ASN : amide:sc= -0.357 K(o=-0.36,f=-2.1!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00343 USER MOD Single : A 21 THR OG1 : rot 89:sc= 0.283 USER MOD Single : A 22 THR OG1 : rot 100:sc= 1.29 USER MOD Single : A 24 THR OG1 : rot -7:sc= 1.03 USER MOD Single : A 25 THR OG1 : rot -72:sc= 0.941 USER MOD Single : A 29 THR OG1 : rot 41:sc= 0.694 USER MOD Single : A 30 CYS SG : rot 180:sc= 0.183 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00358 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -4.12! C(o=-4.1!,f=-11!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 157:sc= 0.395 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.034 7.488 -4.611 1.00 0.00 N ATOM 2 CA ASN A 1 -7.926 7.106 -5.504 1.00 0.00 C ATOM 3 C ASN A 1 -6.652 6.990 -4.682 1.00 0.00 C ATOM 4 O ASN A 1 -6.517 7.663 -3.664 1.00 0.00 O ATOM 5 CB ASN A 1 -7.717 8.133 -6.622 1.00 0.00 C ATOM 6 CG ASN A 1 -7.419 9.475 -5.977 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.335 10.067 -5.435 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.178 9.932 -5.936 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.908 7.587 -5.165 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.165 6.754 -3.886 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.812 8.393 -4.150 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.174 6.153 -5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.894 7.830 -7.269 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.606 8.200 -7.249 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.970 10.800 -5.442 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.429 9.417 -6.398 1.00 0.00 H new ATOM 15 N PRO A 2 -5.685 6.165 -5.095 1.00 0.00 N ATOM 16 CA PRO A 2 -4.489 5.885 -4.310 1.00 0.00 C ATOM 17 C PRO A 2 -3.414 6.984 -4.291 1.00 0.00 C ATOM 18 O PRO A 2 -2.288 6.701 -3.882 1.00 0.00 O ATOM 19 CB PRO A 2 -3.967 4.567 -4.849 1.00 0.00 C ATOM 20 CG PRO A 2 -4.357 4.602 -6.320 1.00 0.00 C ATOM 21 CD PRO A 2 -5.727 5.279 -6.257 1.00 0.00 C ATOM 0 HA PRO A 2 -4.756 5.840 -3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.888 4.481 -4.722 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.417 3.717 -4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.646 5.170 -6.919 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.413 3.603 -6.753 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.927 5.841 -7.169 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.523 4.541 -6.156 1.00 0.00 H new ATOM 29 N GLU A 3 -3.722 8.216 -4.689 1.00 0.00 N ATOM 30 CA GLU A 3 -2.902 9.391 -4.384 1.00 0.00 C ATOM 31 C GLU A 3 -3.697 10.325 -3.449 1.00 0.00 C ATOM 32 O GLU A 3 -3.385 11.508 -3.334 1.00 0.00 O ATOM 33 CB GLU A 3 -2.467 10.029 -5.714 1.00 0.00 C ATOM 34 CG GLU A 3 -1.382 11.111 -5.601 1.00 0.00 C ATOM 35 CD GLU A 3 -0.820 11.453 -6.978 1.00 0.00 C ATOM 36 OE1 GLU A 3 0.080 10.750 -7.493 1.00 0.00 O ATOM 37 OE2 GLU A 3 -1.306 12.410 -7.617 1.00 0.00 O ATOM 0 H GLU A 3 -4.555 8.431 -5.237 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.988 9.139 -3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.104 9.241 -6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.344 10.466 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.800 12.006 -5.140 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.579 10.763 -4.951 1.00 0.00 H new ATOM 44 N ASP A 4 -4.753 9.817 -2.802 1.00 0.00 N ATOM 45 CA ASP A 4 -5.583 10.540 -1.834 1.00 0.00 C ATOM 46 C ASP A 4 -5.699 9.788 -0.511 1.00 0.00 C ATOM 47 O ASP A 4 -6.253 10.335 0.443 1.00 0.00 O ATOM 48 CB ASP A 4 -6.990 10.809 -2.386 1.00 0.00 C ATOM 49 CG ASP A 4 -7.257 12.290 -2.705 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.948 13.181 -1.883 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.875 12.565 -3.762 1.00 0.00 O ATOM 0 H ASP A 4 -5.063 8.856 -2.944 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.083 11.492 -1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.134 10.220 -3.292 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.727 10.464 -1.661 1.00 0.00 H new ATOM 56 N TRP A 5 -5.207 8.544 -0.435 1.00 0.00 N ATOM 57 CA TRP A 5 -5.260 7.745 0.786 1.00 0.00 C ATOM 58 C TRP A 5 -3.871 7.654 1.440 1.00 0.00 C ATOM 59 O TRP A 5 -3.637 6.768 2.259 1.00 0.00 O ATOM 60 CB TRP A 5 -5.876 6.385 0.456 1.00 0.00 C ATOM 61 CG TRP A 5 -7.253 6.480 -0.122 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.244 7.270 0.345 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.801 5.797 -1.281 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.370 7.105 -0.432 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.157 6.191 -1.439 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.286 4.874 -2.208 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.975 5.662 -2.445 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.097 4.316 -3.216 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.449 4.695 -3.323 1.00 0.00 C ATOM 0 H TRP A 5 -4.763 8.068 -1.220 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.897 8.222 1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.229 5.863 -0.249 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.912 5.781 1.363 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.166 7.930 1.197 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.250 7.598 -0.280 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.247 4.587 -2.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.998 5.992 -2.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.682 3.597 -3.907 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.080 4.246 -4.076 1.00 0.00 H new ATOM 80 N PHE A 6 -2.921 8.484 0.993 1.00 0.00 N ATOM 81 CA PHE A 6 -1.494 8.342 1.236 1.00 0.00 C ATOM 82 C PHE A 6 -1.172 8.688 2.698 1.00 0.00 C ATOM 83 O PHE A 6 -1.193 9.866 3.050 1.00 0.00 O ATOM 84 CB PHE A 6 -0.750 9.244 0.240 1.00 0.00 C ATOM 85 CG PHE A 6 0.756 9.194 0.365 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.457 8.135 -0.227 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.461 10.195 1.057 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.854 8.069 -0.134 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.860 10.110 1.178 1.00 0.00 C ATOM 90 CZ PHE A 6 3.557 9.043 0.589 1.00 0.00 C ATOM 0 H PHE A 6 -3.143 9.305 0.429 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.169 7.313 1.082 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.029 8.955 -0.773 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.081 10.273 0.381 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.918 7.365 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.930 11.027 1.495 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.390 7.267 -0.620 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.400 10.868 1.726 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.630 8.973 0.692 1.00 0.00 H new ATOM 100 N THR A 7 -0.844 7.701 3.545 1.00 0.00 N ATOM 101 CA THR A 7 -0.532 7.946 4.954 1.00 0.00 C ATOM 102 C THR A 7 0.916 7.542 5.286 1.00 0.00 C ATOM 103 O THR A 7 1.168 6.463 5.821 1.00 0.00 O ATOM 104 CB THR A 7 -1.595 7.322 5.876 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.772 5.931 5.720 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.978 7.924 5.653 1.00 0.00 C ATOM 0 H THR A 7 -0.789 6.720 3.272 1.00 0.00 H new ATOM 0 HA THR A 7 -0.579 9.018 5.144 1.00 0.00 H new ATOM 0 HB THR A 7 -1.199 7.537 6.868 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.981 5.547 5.287 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.693 7.452 6.326 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.945 8.995 5.852 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.286 7.756 4.621 1.00 0.00 H new ATOM 114 N PRO A 8 1.903 8.416 5.021 1.00 0.00 N ATOM 115 CA PRO A 8 3.315 8.135 5.249 1.00 0.00 C ATOM 116 C PRO A 8 3.639 7.993 6.741 1.00 0.00 C ATOM 117 O PRO A 8 4.712 7.531 7.122 1.00 0.00 O ATOM 118 CB PRO A 8 4.068 9.278 4.581 1.00 0.00 C ATOM 119 CG PRO A 8 3.100 10.445 4.752 1.00 0.00 C ATOM 120 CD PRO A 8 1.730 9.798 4.616 1.00 0.00 C ATOM 0 HA PRO A 8 3.611 7.176 4.823 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.027 9.470 5.063 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.275 9.071 3.531 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.221 10.927 5.722 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.258 11.211 3.993 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.996 10.301 5.246 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.367 9.862 3.590 1.00 0.00 H new ATOM 128 N ASP A 9 2.726 8.388 7.627 1.00 0.00 N ATOM 129 CA ASP A 9 2.827 8.117 9.052 1.00 0.00 C ATOM 130 C ASP A 9 2.995 6.626 9.352 1.00 0.00 C ATOM 131 O ASP A 9 3.602 6.269 10.365 1.00 0.00 O ATOM 132 CB ASP A 9 1.586 8.673 9.749 1.00 0.00 C ATOM 133 CG ASP A 9 1.685 10.187 9.884 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.697 10.676 10.431 1.00 0.00 O ATOM 135 OD2 ASP A 9 0.846 10.894 9.289 1.00 0.00 O ATOM 0 H ASP A 9 1.889 8.910 7.369 1.00 0.00 H new ATOM 0 HA ASP A 9 3.722 8.609 9.432 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.694 8.410 9.181 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.481 8.220 10.735 1.00 0.00 H new ATOM 140 N THR A 10 2.519 5.749 8.467 1.00 0.00 N ATOM 141 CA THR A 10 2.623 4.301 8.584 1.00 0.00 C ATOM 142 C THR A 10 3.434 3.720 7.407 1.00 0.00 C ATOM 143 O THR A 10 3.557 2.501 7.287 1.00 0.00 O ATOM 144 CB THR A 10 1.195 3.746 8.806 1.00 0.00 C ATOM 145 OG1 THR A 10 1.140 2.361 9.071 1.00 0.00 O ATOM 146 CG2 THR A 10 0.230 4.059 7.664 1.00 0.00 C ATOM 0 H THR A 10 2.033 6.042 7.619 1.00 0.00 H new ATOM 0 HA THR A 10 3.202 3.980 9.450 1.00 0.00 H new ATOM 0 HB THR A 10 0.874 4.278 9.702 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.207 2.089 9.200 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.750 3.639 7.890 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.143 5.139 7.547 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.607 3.623 6.739 1.00 0.00 H new ATOM 154 N CYS A 11 4.027 4.556 6.540 1.00 0.00 N ATOM 155 CA CYS A 11 4.687 4.130 5.313 1.00 0.00 C ATOM 156 C CYS A 11 5.960 4.939 5.093 1.00 0.00 C ATOM 157 O CYS A 11 5.917 6.161 4.992 1.00 0.00 O ATOM 158 CB CYS A 11 3.734 4.295 4.129 1.00 0.00 C ATOM 159 SG CYS A 11 3.857 2.918 2.952 1.00 0.00 S ATOM 0 H CYS A 11 4.057 5.566 6.683 1.00 0.00 H new ATOM 0 HA CYS A 11 4.960 3.078 5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.710 4.366 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.954 5.231 3.615 1.00 0.00 H new ATOM 164 N ALA A 12 7.105 4.264 4.994 1.00 0.00 N ATOM 165 CA ALA A 12 8.384 4.941 4.849 1.00 0.00 C ATOM 166 C ALA A 12 8.467 5.725 3.531 1.00 0.00 C ATOM 167 O ALA A 12 9.148 6.748 3.482 1.00 0.00 O ATOM 168 CB ALA A 12 9.519 3.915 4.966 1.00 0.00 C ATOM 0 H ALA A 12 7.168 3.246 5.012 1.00 0.00 H new ATOM 0 HA ALA A 12 8.485 5.673 5.650 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.479 4.420 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.472 3.430 5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.413 3.165 4.182 1.00 0.00 H new ATOM 174 N TYR A 13 7.812 5.234 2.473 1.00 0.00 N ATOM 175 CA TYR A 13 7.991 5.739 1.119 1.00 0.00 C ATOM 176 C TYR A 13 7.458 7.161 0.970 1.00 0.00 C ATOM 177 O TYR A 13 6.461 7.515 1.599 1.00 0.00 O ATOM 178 CB TYR A 13 7.314 4.789 0.115 1.00 0.00 C ATOM 179 CG TYR A 13 7.775 3.339 0.212 1.00 0.00 C ATOM 180 CD1 TYR A 13 9.141 3.033 0.352 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.839 2.287 0.215 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.569 1.706 0.517 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.259 0.951 0.363 1.00 0.00 C ATOM 184 CZ TYR A 13 8.628 0.655 0.545 1.00 0.00 C ATOM 185 OH TYR A 13 9.047 -0.631 0.688 1.00 0.00 O ATOM 0 H TYR A 13 7.140 4.470 2.539 1.00 0.00 H new ATOM 0 HA TYR A 13 9.060 5.777 0.908 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.236 4.826 0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.505 5.151 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.870 3.829 0.332 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.788 2.507 0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.622 1.489 0.623 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.533 0.152 0.337 1.00 0.00 H new ATOM 0 HH TYR A 13 8.271 -1.230 0.688 1.00 0.00 H new ATOM 195 N GLY A 14 8.069 7.938 0.074 1.00 0.00 N ATOM 196 CA GLY A 14 7.707 9.331 -0.161 1.00 0.00 C ATOM 197 C GLY A 14 6.756 9.539 -1.339 1.00 0.00 C ATOM 198 O GLY A 14 6.415 10.685 -1.622 1.00 0.00 O ATOM 0 H GLY A 14 8.836 7.612 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.244 9.732 0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.616 9.907 -0.336 1.00 0.00 H new ATOM 202 N ASP A 15 6.321 8.482 -2.034 1.00 0.00 N ATOM 203 CA ASP A 15 5.548 8.589 -3.274 1.00 0.00 C ATOM 204 C ASP A 15 4.367 7.634 -3.219 1.00 0.00 C ATOM 205 O ASP A 15 4.547 6.470 -2.853 1.00 0.00 O ATOM 206 CB ASP A 15 6.422 8.260 -4.499 1.00 0.00 C ATOM 207 CG ASP A 15 7.018 9.486 -5.184 1.00 0.00 C ATOM 208 OD1 ASP A 15 7.982 10.069 -4.645 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.546 9.867 -6.284 1.00 0.00 O ATOM 0 H ASP A 15 6.498 7.519 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 15 5.192 9.614 -3.372 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.232 7.601 -4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.822 7.708 -5.223 1.00 0.00 H new ATOM 214 N SER A 16 3.162 8.098 -3.565 1.00 0.00 N ATOM 215 CA SER A 16 1.952 7.287 -3.479 1.00 0.00 C ATOM 216 C SER A 16 1.927 6.209 -4.571 1.00 0.00 C ATOM 217 O SER A 16 1.457 5.095 -4.320 1.00 0.00 O ATOM 218 CB SER A 16 0.718 8.197 -3.540 1.00 0.00 C ATOM 219 OG SER A 16 0.668 8.787 -4.815 1.00 0.00 O ATOM 0 H SER A 16 3.002 9.044 -3.911 1.00 0.00 H new ATOM 0 HA SER A 16 1.942 6.761 -2.524 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.188 7.621 -3.352 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.774 8.965 -2.768 1.00 0.00 H new ATOM 0 HG SER A 16 -0.168 8.534 -5.260 1.00 0.00 H new ATOM 225 N ASN A 17 2.485 6.502 -5.756 1.00 0.00 N ATOM 226 CA ASN A 17 2.624 5.532 -6.832 1.00 0.00 C ATOM 227 C ASN A 17 3.550 4.443 -6.346 1.00 0.00 C ATOM 228 O ASN A 17 3.142 3.282 -6.332 1.00 0.00 O ATOM 229 CB ASN A 17 3.121 6.153 -8.152 1.00 0.00 C ATOM 230 CG ASN A 17 2.011 6.386 -9.174 1.00 0.00 C ATOM 231 OD1 ASN A 17 0.969 5.737 -9.149 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.208 7.254 -10.145 1.00 0.00 N ATOM 0 H ASN A 17 2.851 7.425 -5.987 1.00 0.00 H new ATOM 0 HA ASN A 17 1.642 5.125 -7.071 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.609 7.103 -7.936 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.875 5.499 -8.590 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.498 7.382 -10.867 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.070 7.798 -10.175 1.00 0.00 H new ATOM 239 N THR A 18 4.743 4.820 -5.886 1.00 0.00 N ATOM 240 CA THR A 18 5.729 3.892 -5.377 1.00 0.00 C ATOM 241 C THR A 18 5.129 3.030 -4.262 1.00 0.00 C ATOM 242 O THR A 18 5.337 1.814 -4.270 1.00 0.00 O ATOM 243 CB THR A 18 6.973 4.668 -4.915 1.00 0.00 C ATOM 244 OG1 THR A 18 7.394 5.561 -5.927 1.00 0.00 O ATOM 245 CG2 THR A 18 8.141 3.764 -4.512 1.00 0.00 C ATOM 0 H THR A 18 5.047 5.793 -5.860 1.00 0.00 H new ATOM 0 HA THR A 18 6.038 3.209 -6.169 1.00 0.00 H new ATOM 0 HB THR A 18 6.675 5.218 -4.022 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.186 6.051 -5.622 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.985 4.378 -4.197 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.834 3.119 -3.689 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.437 3.150 -5.363 1.00 0.00 H new ATOM 253 N ALA A 19 4.387 3.639 -3.328 1.00 0.00 N ATOM 254 CA ALA A 19 3.694 2.954 -2.246 1.00 0.00 C ATOM 255 C ALA A 19 2.746 1.891 -2.794 1.00 0.00 C ATOM 256 O ALA A 19 3.046 0.709 -2.647 1.00 0.00 O ATOM 257 CB ALA A 19 2.956 3.960 -1.362 1.00 0.00 C ATOM 0 H ALA A 19 4.253 4.650 -3.310 1.00 0.00 H new ATOM 0 HA ALA A 19 4.434 2.445 -1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.444 3.431 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.671 4.663 -0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.226 4.504 -1.961 1.00 0.00 H new ATOM 263 N TRP A 20 1.644 2.290 -3.438 1.00 0.00 N ATOM 264 CA TRP A 20 0.625 1.391 -3.968 1.00 0.00 C ATOM 265 C TRP A 20 1.251 0.298 -4.825 1.00 0.00 C ATOM 266 O TRP A 20 0.981 -0.878 -4.600 1.00 0.00 O ATOM 267 CB TRP A 20 -0.380 2.213 -4.775 1.00 0.00 C ATOM 268 CG TRP A 20 -1.403 1.440 -5.552 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.235 0.866 -6.766 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.775 1.144 -5.175 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.433 0.336 -7.195 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.436 0.540 -6.279 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.526 1.336 -4.003 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.805 0.241 -6.259 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.904 1.050 -3.966 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.542 0.497 -5.092 1.00 0.00 C ATOM 0 H TRP A 20 1.435 3.274 -3.607 1.00 0.00 H new ATOM 0 HA TRP A 20 0.112 0.896 -3.143 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.904 2.880 -4.090 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.174 2.842 -5.472 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.305 0.829 -7.314 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.559 -0.148 -8.084 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.038 1.709 -3.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.286 -0.180 -7.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.473 1.255 -3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.597 0.270 -5.058 1.00 0.00 H new ATOM 287 N THR A 21 2.102 0.672 -5.784 1.00 0.00 N ATOM 288 CA THR A 21 2.791 -0.257 -6.654 1.00 0.00 C ATOM 289 C THR A 21 3.489 -1.304 -5.782 1.00 0.00 C ATOM 290 O THR A 21 3.102 -2.462 -5.882 1.00 0.00 O ATOM 291 CB THR A 21 3.690 0.520 -7.629 1.00 0.00 C ATOM 292 OG1 THR A 21 2.888 1.309 -8.492 1.00 0.00 O ATOM 293 CG2 THR A 21 4.478 -0.384 -8.566 1.00 0.00 C ATOM 0 H THR A 21 2.329 1.648 -5.973 1.00 0.00 H new ATOM 0 HA THR A 21 2.112 -0.814 -7.299 1.00 0.00 H new ATOM 0 HB THR A 21 4.365 1.100 -6.999 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.731 2.185 -8.082 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.092 0.226 -9.228 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.119 -1.044 -7.981 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.788 -0.982 -9.160 1.00 0.00 H new ATOM 301 N THR A 22 4.372 -0.915 -4.853 1.00 0.00 N ATOM 302 CA THR A 22 5.043 -1.851 -3.947 1.00 0.00 C ATOM 303 C THR A 22 4.039 -2.725 -3.188 1.00 0.00 C ATOM 304 O THR A 22 4.198 -3.939 -3.160 1.00 0.00 O ATOM 305 CB THR A 22 5.962 -1.097 -2.975 1.00 0.00 C ATOM 306 OG1 THR A 22 6.830 -0.224 -3.684 1.00 0.00 O ATOM 307 CG2 THR A 22 6.813 -2.049 -2.132 1.00 0.00 C ATOM 0 H THR A 22 4.640 0.059 -4.710 1.00 0.00 H new ATOM 0 HA THR A 22 5.656 -2.517 -4.554 1.00 0.00 H new ATOM 0 HB THR A 22 5.312 -0.527 -2.311 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.479 0.690 -3.643 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.447 -1.471 -1.459 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.161 -2.699 -1.548 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.438 -2.656 -2.787 1.00 0.00 H new ATOM 315 N CYS A 23 2.985 -2.148 -2.606 1.00 0.00 N ATOM 316 CA CYS A 23 1.983 -2.919 -1.881 1.00 0.00 C ATOM 317 C CYS A 23 1.217 -3.905 -2.774 1.00 0.00 C ATOM 318 O CYS A 23 0.535 -4.784 -2.253 1.00 0.00 O ATOM 319 CB CYS A 23 0.955 -1.993 -1.232 1.00 0.00 C ATOM 320 SG CYS A 23 1.370 -0.541 -0.206 1.00 0.00 S ATOM 0 H CYS A 23 2.807 -1.144 -2.625 1.00 0.00 H new ATOM 0 HA CYS A 23 2.538 -3.483 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.330 -1.620 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.325 -2.630 -0.612 1.00 0.00 H new ATOM 325 N THR A 24 1.315 -3.792 -4.096 1.00 0.00 N ATOM 326 CA THR A 24 0.643 -4.672 -5.037 1.00 0.00 C ATOM 327 C THR A 24 1.633 -5.582 -5.776 1.00 0.00 C ATOM 328 O THR A 24 1.188 -6.340 -6.641 1.00 0.00 O ATOM 329 CB THR A 24 -0.266 -3.856 -5.983 1.00 0.00 C ATOM 330 OG1 THR A 24 0.480 -2.909 -6.720 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.399 -3.100 -5.274 1.00 0.00 C ATOM 0 H THR A 24 1.876 -3.070 -4.548 1.00 0.00 H new ATOM 0 HA THR A 24 -0.006 -5.347 -4.479 1.00 0.00 H new ATOM 0 HB THR A 24 -0.713 -4.606 -6.636 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.403 -2.891 -6.390 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.988 -2.554 -6.010 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.039 -3.811 -4.751 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.975 -2.398 -4.556 1.00 0.00 H new ATOM 339 N THR A 25 2.938 -5.533 -5.474 1.00 0.00 N ATOM 340 CA THR A 25 3.983 -6.280 -6.172 1.00 0.00 C ATOM 341 C THR A 25 4.885 -6.992 -5.148 1.00 0.00 C ATOM 342 O THR A 25 4.957 -6.565 -3.998 1.00 0.00 O ATOM 343 CB THR A 25 4.764 -5.322 -7.102 1.00 0.00 C ATOM 344 OG1 THR A 25 5.292 -4.182 -6.461 1.00 0.00 O ATOM 345 CG2 THR A 25 3.884 -4.751 -8.216 1.00 0.00 C ATOM 0 H THR A 25 3.301 -4.955 -4.716 1.00 0.00 H new ATOM 0 HA THR A 25 3.546 -7.056 -6.801 1.00 0.00 H new ATOM 0 HB THR A 25 5.565 -5.960 -7.474 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.563 -3.569 -6.231 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.477 -4.084 -8.842 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.491 -5.566 -8.824 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.056 -4.195 -7.777 1.00 0.00 H new ATOM 353 N PRO A 26 5.601 -8.071 -5.512 1.00 0.00 N ATOM 354 CA PRO A 26 6.427 -8.800 -4.559 1.00 0.00 C ATOM 355 C PRO A 26 7.564 -7.904 -4.068 1.00 0.00 C ATOM 356 O PRO A 26 8.222 -7.217 -4.861 1.00 0.00 O ATOM 357 CB PRO A 26 6.910 -10.052 -5.291 1.00 0.00 C ATOM 358 CG PRO A 26 6.845 -9.654 -6.762 1.00 0.00 C ATOM 359 CD PRO A 26 5.644 -8.712 -6.811 1.00 0.00 C ATOM 0 HA PRO A 26 5.883 -9.096 -3.662 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.923 -10.325 -4.994 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.273 -10.911 -5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.760 -9.158 -7.087 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.705 -10.520 -7.409 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.754 -7.977 -7.608 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.723 -9.260 -7.009 1.00 0.00 H new ATOM 367 N GLY A 27 7.782 -7.886 -2.760 1.00 0.00 N ATOM 368 CA GLY A 27 8.618 -6.939 -2.048 1.00 0.00 C ATOM 369 C GLY A 27 8.682 -7.350 -0.582 1.00 0.00 C ATOM 370 O GLY A 27 8.057 -8.329 -0.181 1.00 0.00 O ATOM 0 H GLY A 27 7.355 -8.571 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.619 -6.920 -2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.212 -5.932 -2.141 1.00 0.00 H new ATOM 374 N GLN A 28 9.390 -6.577 0.245 1.00 0.00 N ATOM 375 CA GLN A 28 9.382 -6.802 1.695 1.00 0.00 C ATOM 376 C GLN A 28 7.991 -6.636 2.323 1.00 0.00 C ATOM 377 O GLN A 28 7.763 -7.109 3.437 1.00 0.00 O ATOM 378 CB GLN A 28 10.414 -5.926 2.424 1.00 0.00 C ATOM 379 CG GLN A 28 10.381 -4.413 2.150 1.00 0.00 C ATOM 380 CD GLN A 28 11.020 -4.031 0.815 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.114 -4.482 0.479 1.00 0.00 O ATOM 382 NE2 GLN A 28 10.342 -3.242 0.001 1.00 0.00 N ATOM 0 H GLN A 28 9.972 -5.796 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 28 9.670 -7.845 1.827 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.286 -6.077 3.496 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.408 -6.293 2.167 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.346 -4.070 2.162 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.899 -3.893 2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.435 -2.872 0.287 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.725 -3.003 -0.914 1.00 0.00 H new ATOM 391 N THR A 29 7.086 -5.946 1.630 1.00 0.00 N ATOM 392 CA THR A 29 5.745 -5.603 2.057 1.00 0.00 C ATOM 393 C THR A 29 4.942 -5.469 0.754 1.00 0.00 C ATOM 394 O THR A 29 4.905 -4.378 0.180 1.00 0.00 O ATOM 395 CB THR A 29 5.782 -4.295 2.880 1.00 0.00 C ATOM 396 OG1 THR A 29 6.408 -3.252 2.150 1.00 0.00 O ATOM 397 CG2 THR A 29 6.503 -4.398 4.220 1.00 0.00 C ATOM 0 H THR A 29 7.291 -5.592 0.696 1.00 0.00 H new ATOM 0 HA THR A 29 5.289 -6.347 2.709 1.00 0.00 H new ATOM 0 HB THR A 29 4.731 -4.084 3.079 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.120 -3.290 1.214 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.476 -3.431 4.723 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.010 -5.145 4.842 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.539 -4.692 4.054 1.00 0.00 H new ATOM 405 N CYS A 30 4.385 -6.571 0.250 1.00 0.00 N ATOM 406 CA CYS A 30 3.373 -6.571 -0.802 1.00 0.00 C ATOM 407 C CYS A 30 2.039 -6.233 -0.134 1.00 0.00 C ATOM 408 O CYS A 30 1.960 -5.225 0.550 1.00 0.00 O ATOM 409 CB CYS A 30 3.402 -7.905 -1.570 1.00 0.00 C ATOM 410 SG CYS A 30 2.289 -7.975 -3.007 1.00 0.00 S ATOM 0 H CYS A 30 4.632 -7.508 0.570 1.00 0.00 H new ATOM 0 HA CYS A 30 3.559 -5.819 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.421 -8.093 -1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.139 -8.710 -0.884 1.00 0.00 H new ATOM 0 HG CYS A 30 2.393 -9.137 -3.581 1.00 0.00 H new ATOM 415 N TYR A 31 1.013 -7.061 -0.282 1.00 0.00 N ATOM 416 CA TYR A 31 -0.298 -7.003 0.358 1.00 0.00 C ATOM 417 C TYR A 31 -0.251 -6.332 1.744 1.00 0.00 C ATOM 418 O TYR A 31 -0.964 -5.370 2.009 1.00 0.00 O ATOM 419 CB TYR A 31 -0.816 -8.452 0.403 1.00 0.00 C ATOM 420 CG TYR A 31 -2.200 -8.655 0.975 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.366 -8.695 2.369 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.323 -8.770 0.133 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.648 -8.816 2.923 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.613 -8.886 0.681 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.781 -8.909 2.084 1.00 0.00 C ATOM 426 OH TYR A 31 -6.020 -8.959 2.644 1.00 0.00 O ATOM 0 H TYR A 31 1.082 -7.863 -0.909 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.983 -6.372 -0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.804 -8.850 -0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.114 -9.047 0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.504 -8.632 3.016 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.193 -8.769 -0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.770 -8.838 3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.473 -8.957 0.031 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.696 -9.021 1.937 1.00 0.00 H new ATOM 436 N THR A 32 0.647 -6.739 2.643 1.00 0.00 N ATOM 437 CA THR A 32 0.661 -6.171 3.997 1.00 0.00 C ATOM 438 C THR A 32 0.990 -4.655 4.026 1.00 0.00 C ATOM 439 O THR A 32 0.601 -3.936 4.955 1.00 0.00 O ATOM 440 CB THR A 32 1.623 -6.974 4.882 1.00 0.00 C ATOM 441 OG1 THR A 32 1.577 -8.371 4.623 1.00 0.00 O ATOM 442 CG2 THR A 32 1.286 -6.764 6.353 1.00 0.00 C ATOM 0 H THR A 32 1.362 -7.445 2.466 1.00 0.00 H new ATOM 0 HA THR A 32 -0.350 -6.252 4.395 1.00 0.00 H new ATOM 0 HB THR A 32 2.623 -6.609 4.648 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.209 -8.834 5.212 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.976 -7.339 6.970 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.375 -5.706 6.599 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.266 -7.096 6.544 1.00 0.00 H new ATOM 450 N CYS A 33 1.684 -4.123 3.017 1.00 0.00 N ATOM 451 CA CYS A 33 1.875 -2.692 2.801 1.00 0.00 C ATOM 452 C CYS A 33 0.538 -1.996 2.619 1.00 0.00 C ATOM 453 O CYS A 33 0.369 -0.960 3.237 1.00 0.00 O ATOM 454 CB CYS A 33 2.906 -2.440 1.683 1.00 0.00 C ATOM 455 SG CYS A 33 3.099 -0.868 0.808 1.00 0.00 S ATOM 0 H CYS A 33 2.141 -4.696 2.308 1.00 0.00 H new ATOM 0 HA CYS A 33 2.312 -2.235 3.689 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.881 -2.669 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.712 -3.191 0.917 1.00 0.00 H new ATOM 460 N CYS A 34 -0.453 -2.561 1.925 1.00 0.00 N ATOM 461 CA CYS A 34 -1.774 -1.944 1.793 1.00 0.00 C ATOM 462 C CYS A 34 -2.322 -1.505 3.160 1.00 0.00 C ATOM 463 O CYS A 34 -2.892 -0.423 3.290 1.00 0.00 O ATOM 464 CB CYS A 34 -2.728 -2.940 1.166 1.00 0.00 C ATOM 465 SG CYS A 34 -2.301 -3.507 -0.503 1.00 0.00 S ATOM 0 H CYS A 34 -0.363 -3.454 1.441 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.680 -1.060 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.793 -3.811 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.721 -2.491 1.133 1.00 0.00 H new ATOM 470 N SER A 35 -2.102 -2.338 4.183 1.00 0.00 N ATOM 471 CA SER A 35 -2.555 -2.116 5.545 1.00 0.00 C ATOM 472 C SER A 35 -1.705 -1.038 6.214 1.00 0.00 C ATOM 473 O SER A 35 -2.249 -0.035 6.674 1.00 0.00 O ATOM 474 CB SER A 35 -2.533 -3.443 6.321 1.00 0.00 C ATOM 475 OG SER A 35 -3.653 -3.587 7.179 1.00 0.00 O ATOM 0 H SER A 35 -1.586 -3.211 4.074 1.00 0.00 H new ATOM 0 HA SER A 35 -3.583 -1.755 5.539 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.511 -4.273 5.615 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.618 -3.501 6.910 1.00 0.00 H new ATOM 0 HG SER A 35 -3.597 -4.445 7.649 1.00 0.00 H new ATOM 481 N SER A 36 -0.382 -1.211 6.257 1.00 0.00 N ATOM 482 CA SER A 36 0.524 -0.245 6.857 1.00 0.00 C ATOM 483 C SER A 36 1.051 0.631 5.717 1.00 0.00 C ATOM 484 O SER A 36 2.239 0.590 5.389 1.00 0.00 O ATOM 485 CB SER A 36 1.607 -0.981 7.674 1.00 0.00 C ATOM 486 OG SER A 36 2.059 -0.245 8.799 1.00 0.00 O ATOM 0 H SER A 36 0.087 -2.031 5.873 1.00 0.00 H new ATOM 0 HA SER A 36 0.037 0.410 7.580 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.210 -1.939 8.011 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.456 -1.198 7.026 1.00 0.00 H new ATOM 0 HG SER A 36 1.694 0.664 8.764 1.00 0.00 H new ATOM 492 N CYS A 37 0.157 1.377 5.059 1.00 0.00 N ATOM 493 CA CYS A 37 0.560 2.434 4.143 1.00 0.00 C ATOM 494 C CYS A 37 -0.516 3.493 3.969 1.00 0.00 C ATOM 495 O CYS A 37 -0.200 4.679 4.021 1.00 0.00 O ATOM 496 CB CYS A 37 0.966 1.911 2.759 1.00 0.00 C ATOM 497 SG CYS A 37 2.124 2.996 1.889 1.00 0.00 S ATOM 0 H CYS A 37 -0.853 1.263 5.149 1.00 0.00 H new ATOM 0 HA CYS A 37 1.435 2.884 4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.417 0.925 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.071 1.785 2.150 1.00 0.00 H new ATOM 502 N PHE A 38 -1.766 3.093 3.730 1.00 0.00 N ATOM 503 CA PHE A 38 -2.880 3.973 3.394 1.00 0.00 C ATOM 504 C PHE A 38 -3.958 3.837 4.462 1.00 0.00 C ATOM 505 O PHE A 38 -3.979 2.840 5.188 1.00 0.00 O ATOM 506 CB PHE A 38 -3.416 3.632 1.988 1.00 0.00 C ATOM 507 CG PHE A 38 -2.557 3.967 0.767 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.300 4.601 0.862 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.047 3.645 -0.514 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.517 4.841 -0.278 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.290 3.940 -1.661 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.016 4.518 -1.547 1.00 0.00 C ATOM 0 H PHE A 38 -2.037 2.110 3.767 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.549 5.011 3.371 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.620 2.561 1.964 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.372 4.141 1.868 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.933 4.908 1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.011 3.168 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.467 5.273 -0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.692 3.720 -2.639 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.425 4.712 -2.430 1.00 0.00 H new ATOM 522 N ASP A 39 -4.877 4.805 4.529 1.00 0.00 N ATOM 523 CA ASP A 39 -6.092 4.681 5.341 1.00 0.00 C ATOM 524 C ASP A 39 -6.857 3.452 4.905 1.00 0.00 C ATOM 525 O ASP A 39 -6.663 2.969 3.794 1.00 0.00 O ATOM 526 CB ASP A 39 -7.077 5.831 5.124 1.00 0.00 C ATOM 527 CG ASP A 39 -6.524 7.193 5.496 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.309 7.427 6.711 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.308 8.019 4.589 1.00 0.00 O ATOM 0 H ASP A 39 -4.802 5.690 4.027 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.754 4.656 6.377 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.378 5.846 4.076 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.976 5.642 5.711 1.00 0.00 H new ATOM 534 N VAL A 40 -7.847 3.054 5.693 1.00 0.00 N ATOM 535 CA VAL A 40 -8.754 1.964 5.390 1.00 0.00 C ATOM 536 C VAL A 40 -9.297 1.991 3.949 1.00 0.00 C ATOM 537 O VAL A 40 -9.464 0.944 3.321 1.00 0.00 O ATOM 538 CB VAL A 40 -9.872 1.988 6.440 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.751 3.251 6.414 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.752 0.763 6.257 1.00 0.00 C ATOM 0 H VAL A 40 -8.044 3.498 6.590 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.207 1.022 5.441 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.375 1.989 7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.513 3.180 7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -10.131 4.129 6.594 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.232 3.340 5.440 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.549 0.773 7.000 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.187 0.774 5.258 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.152 -0.138 6.381 1.00 0.00 H new ATOM 550 N VAL A 41 -9.610 3.180 3.426 1.00 0.00 N ATOM 551 CA VAL A 41 -10.163 3.336 2.091 1.00 0.00 C ATOM 552 C VAL A 41 -9.140 2.822 1.068 1.00 0.00 C ATOM 553 O VAL A 41 -9.481 2.041 0.176 1.00 0.00 O ATOM 554 CB VAL A 41 -10.551 4.812 1.855 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.499 4.880 0.649 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.282 5.452 3.054 1.00 0.00 C ATOM 0 H VAL A 41 -9.484 4.061 3.924 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.074 2.748 1.977 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.623 5.361 1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.784 5.917 0.468 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.996 4.483 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.392 4.289 0.854 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.525 6.489 2.821 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.200 4.901 3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.638 5.419 3.933 1.00 0.00 H new ATOM 566 N GLY A 42 -7.877 3.219 1.234 1.00 0.00 N ATOM 567 CA GLY A 42 -6.790 2.803 0.379 1.00 0.00 C ATOM 568 C GLY A 42 -6.318 1.392 0.696 1.00 0.00 C ATOM 569 O GLY A 42 -5.933 0.700 -0.237 1.00 0.00 O ATOM 0 H GLY A 42 -7.587 3.849 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.109 2.852 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.957 3.497 0.490 1.00 0.00 H new ATOM 573 N GLU A 43 -6.384 0.949 1.953 1.00 0.00 N ATOM 574 CA GLU A 43 -6.098 -0.410 2.399 1.00 0.00 C ATOM 575 C GLU A 43 -6.941 -1.378 1.597 1.00 0.00 C ATOM 576 O GLU A 43 -6.382 -2.149 0.825 1.00 0.00 O ATOM 577 CB GLU A 43 -6.349 -0.555 3.911 1.00 0.00 C ATOM 578 CG GLU A 43 -6.079 -1.956 4.500 1.00 0.00 C ATOM 579 CD GLU A 43 -7.301 -2.886 4.615 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.239 -2.582 5.388 1.00 0.00 O ATOM 581 OE2 GLU A 43 -7.262 -4.018 4.078 1.00 0.00 O ATOM 0 H GLU A 43 -6.652 1.561 2.724 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.045 -0.637 2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.723 0.167 4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.386 -0.288 4.116 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.328 -2.450 3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.645 -1.834 5.493 1.00 0.00 H new ATOM 588 N GLN A 44 -8.270 -1.314 1.726 1.00 0.00 N ATOM 589 CA GLN A 44 -9.163 -2.257 1.094 1.00 0.00 C ATOM 590 C GLN A 44 -8.974 -2.188 -0.419 1.00 0.00 C ATOM 591 O GLN A 44 -8.991 -3.219 -1.091 1.00 0.00 O ATOM 592 CB GLN A 44 -10.597 -1.901 1.508 1.00 0.00 C ATOM 593 CG GLN A 44 -11.612 -2.823 0.831 1.00 0.00 C ATOM 594 CD GLN A 44 -13.040 -2.327 1.004 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.688 -2.558 2.019 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.569 -1.622 0.018 1.00 0.00 N ATOM 0 H GLN A 44 -8.746 -0.599 2.276 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.951 -3.280 1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.696 -1.979 2.591 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.809 -0.865 1.243 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.381 -2.898 -0.232 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.524 -3.826 1.248 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.024 -1.434 -0.824 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.522 -1.267 0.099 1.00 0.00 H new ATOM 605 N ALA A 45 -8.842 -0.974 -0.962 1.00 0.00 N ATOM 606 CA ALA A 45 -8.674 -0.800 -2.388 1.00 0.00 C ATOM 607 C ALA A 45 -7.402 -1.519 -2.853 1.00 0.00 C ATOM 608 O ALA A 45 -7.424 -2.252 -3.839 1.00 0.00 O ATOM 609 CB ALA A 45 -8.642 0.698 -2.726 1.00 0.00 C ATOM 0 H ALA A 45 -8.850 -0.105 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.517 -1.243 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.515 0.826 -3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.578 1.162 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.810 1.171 -2.204 1.00 0.00 H new ATOM 615 N CYS A 46 -6.301 -1.308 -2.136 1.00 0.00 N ATOM 616 CA CYS A 46 -4.997 -1.871 -2.417 1.00 0.00 C ATOM 617 C CYS A 46 -5.041 -3.381 -2.259 1.00 0.00 C ATOM 618 O CYS A 46 -4.686 -4.049 -3.216 1.00 0.00 O ATOM 619 CB CYS A 46 -3.973 -1.205 -1.502 1.00 0.00 C ATOM 620 SG CYS A 46 -2.281 -1.808 -1.614 1.00 0.00 S ATOM 0 H CYS A 46 -6.301 -0.712 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.700 -1.677 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.969 -0.136 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.309 -1.322 -0.472 1.00 0.00 H new ATOM 625 N GLN A 47 -5.504 -3.937 -1.131 1.00 0.00 N ATOM 626 CA GLN A 47 -5.597 -5.382 -0.936 1.00 0.00 C ATOM 627 C GLN A 47 -6.278 -6.096 -2.112 1.00 0.00 C ATOM 628 O GLN A 47 -5.861 -7.191 -2.491 1.00 0.00 O ATOM 629 CB GLN A 47 -6.334 -5.737 0.365 1.00 0.00 C ATOM 630 CG GLN A 47 -5.752 -5.303 1.723 1.00 0.00 C ATOM 631 CD GLN A 47 -4.317 -5.706 2.036 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.539 -5.997 1.148 1.00 0.00 O ATOM 633 NE2 GLN A 47 -3.909 -5.667 3.300 1.00 0.00 N ATOM 0 H GLN A 47 -5.824 -3.393 -0.330 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.567 -5.733 -0.873 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.338 -5.318 0.294 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.443 -6.821 0.391 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.817 -4.217 1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.393 -5.706 2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.566 -5.422 4.041 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.939 -5.882 3.530 1.00 0.00 H new ATOM 642 N MET A 48 -7.323 -5.499 -2.693 1.00 0.00 N ATOM 643 CA MET A 48 -8.029 -6.035 -3.860 1.00 0.00 C ATOM 644 C MET A 48 -7.106 -6.026 -5.080 1.00 0.00 C ATOM 645 O MET A 48 -6.982 -7.031 -5.777 1.00 0.00 O ATOM 646 CB MET A 48 -9.307 -5.227 -4.134 1.00 0.00 C ATOM 647 CG MET A 48 -10.298 -5.323 -2.968 1.00 0.00 C ATOM 648 SD MET A 48 -11.510 -6.667 -3.054 1.00 0.00 S ATOM 649 CE MET A 48 -12.230 -6.507 -1.399 1.00 0.00 C ATOM 0 H MET A 48 -7.708 -4.615 -2.360 1.00 0.00 H new ATOM 0 HA MET A 48 -8.320 -7.065 -3.654 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.047 -4.182 -4.306 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.780 -5.592 -5.045 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.730 -5.433 -2.044 1.00 0.00 H new ATOM 0 HG3 MET A 48 -10.838 -4.379 -2.899 1.00 0.00 H new ATOM 0 HE1 MET A 48 -13.006 -7.261 -1.265 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.452 -6.649 -0.649 1.00 0.00 H new ATOM 0 HE3 MET A 48 -12.666 -5.514 -1.286 1.00 0.00 H new ATOM 659 N SER A 49 -6.426 -4.910 -5.336 1.00 0.00 N ATOM 660 CA SER A 49 -5.422 -4.774 -6.372 1.00 0.00 C ATOM 661 C SER A 49 -4.153 -5.602 -6.117 1.00 0.00 C ATOM 662 O SER A 49 -3.392 -5.843 -7.060 1.00 0.00 O ATOM 663 CB SER A 49 -5.114 -3.278 -6.450 1.00 0.00 C ATOM 664 OG SER A 49 -6.238 -2.586 -6.965 1.00 0.00 O ATOM 0 H SER A 49 -6.569 -4.050 -4.806 1.00 0.00 H new ATOM 0 HA SER A 49 -5.802 -5.167 -7.315 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.862 -2.897 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.246 -3.108 -7.088 1.00 0.00 H new ATOM 0 HG SER A 49 -6.199 -1.647 -6.688 1.00 0.00 H new ATOM 670 N ALA A 50 -3.901 -6.023 -4.875 1.00 0.00 N ATOM 671 CA ALA A 50 -2.617 -6.552 -4.456 1.00 0.00 C ATOM 672 C ALA A 50 -2.525 -8.025 -4.816 1.00 0.00 C ATOM 673 O ALA A 50 -3.365 -8.827 -4.393 1.00 0.00 O ATOM 674 CB ALA A 50 -2.375 -6.305 -2.958 1.00 0.00 C ATOM 0 H ALA A 50 -4.597 -6.002 -4.129 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.825 -6.025 -4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.405 -6.713 -2.674 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.391 -5.233 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.158 -6.793 -2.378 1.00 0.00 H new ATOM 680 N GLN A 51 -1.507 -8.382 -5.599 1.00 0.00 N ATOM 681 CA GLN A 51 -1.236 -9.750 -6.006 1.00 0.00 C ATOM 682 C GLN A 51 0.264 -10.004 -5.937 1.00 0.00 C ATOM 683 O GLN A 51 0.987 -9.744 -6.898 1.00 0.00 O ATOM 684 CB GLN A 51 -1.831 -10.045 -7.394 1.00 0.00 C ATOM 685 CG GLN A 51 -3.366 -10.033 -7.346 1.00 0.00 C ATOM 686 CD GLN A 51 -4.005 -10.578 -8.615 1.00 0.00 C ATOM 687 OE1 GLN A 51 -3.701 -11.689 -9.046 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.913 -9.838 -9.226 1.00 0.00 N ATOM 0 H GLN A 51 -0.837 -7.710 -5.973 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.725 -10.443 -5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.480 -9.302 -8.110 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.482 -11.016 -7.745 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.702 -10.624 -6.494 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.711 -9.012 -7.182 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.154 -8.919 -8.856 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.373 -10.186 -10.067 1.00 0.00 H new