USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 262 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 37 SER OG : rot 180:sc= -0.0337 USER MOD Set 1.2: A 40 GLN : amide:sc= -5.62! C(o=-5.7!,f=-2!) USER MOD Set 2.1: A 10 TYR OH : rot -56:sc= -1.1! USER MOD Set 2.2: A 13 GLN : amide:sc= -1.59! C(o=-2.7!,f=-2.9!) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0788 USER MOD Single : A 6 ASN : amide:sc= -2.12 X(o=-2.1,f=-1.9!) USER MOD Single : A 11 ASN : amide:sc= -0.345 K(o=-0.34,f=-2.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -4.65! K(o=-4.7!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 46.954 10.875 2.221 1.00 0.00 N ATOM 2 CA GLU A 1 46.185 10.351 1.062 1.00 0.00 C ATOM 3 C GLU A 1 46.764 10.852 -0.255 1.00 0.00 C ATOM 4 O GLU A 1 47.181 12.005 -0.364 1.00 0.00 O ATOM 5 CB GLU A 1 44.728 10.798 1.201 1.00 0.00 C ATOM 6 CG GLU A 1 43.743 9.898 0.472 1.00 0.00 C ATOM 7 CD GLU A 1 42.302 10.189 0.843 1.00 0.00 C ATOM 8 OE1 GLU A 1 41.964 11.378 1.024 1.00 0.00 O ATOM 9 OE2 GLU A 1 41.512 9.228 0.953 1.00 0.00 O ATOM 0 H1 GLU A 1 46.537 10.518 3.104 1.00 0.00 H new ATOM 0 H2 GLU A 1 47.943 10.560 2.152 1.00 0.00 H new ATOM 0 H3 GLU A 1 46.921 11.914 2.218 1.00 0.00 H new ATOM 0 HA GLU A 1 46.246 9.263 1.055 1.00 0.00 H new ATOM 0 HB2 GLU A 1 44.465 10.829 2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 1 44.630 11.814 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 1 43.870 10.023 -0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 1 43.970 8.857 0.701 1.00 0.00 H new ATOM 18 N CYS A 2 46.785 9.978 -1.256 1.00 0.00 N ATOM 19 CA CYS A 2 47.312 10.333 -2.568 1.00 0.00 C ATOM 20 C CYS A 2 46.530 9.632 -3.677 1.00 0.00 C ATOM 21 O CYS A 2 45.906 10.283 -4.515 1.00 0.00 O ATOM 22 CB CYS A 2 48.801 9.980 -2.655 1.00 0.00 C ATOM 23 SG CYS A 2 49.592 10.457 -4.229 1.00 0.00 S ATOM 0 H CYS A 2 46.443 9.020 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 2 47.199 11.409 -2.703 1.00 0.00 H new ATOM 0 HB2 CYS A 2 49.327 10.468 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.917 8.905 -2.514 1.00 0.00 H new ATOM 28 N ASP A 3 46.568 8.303 -3.679 1.00 0.00 N ATOM 29 CA ASP A 3 45.865 7.519 -4.687 1.00 0.00 C ATOM 30 C ASP A 3 45.806 6.043 -4.286 1.00 0.00 C ATOM 31 O ASP A 3 45.985 5.705 -3.117 1.00 0.00 O ATOM 32 CB ASP A 3 46.569 7.676 -6.035 1.00 0.00 C ATOM 33 CG ASP A 3 47.935 7.015 -6.062 1.00 0.00 C ATOM 34 OD1 ASP A 3 48.655 7.096 -5.045 1.00 0.00 O ATOM 35 OD2 ASP A 3 48.283 6.417 -7.102 1.00 0.00 O ATOM 0 H ASP A 3 47.079 7.747 -2.993 1.00 0.00 H new ATOM 0 HA ASP A 3 44.842 7.885 -4.768 1.00 0.00 H new ATOM 0 HB2 ASP A 3 45.946 7.245 -6.818 1.00 0.00 H new ATOM 0 HB3 ASP A 3 46.678 8.736 -6.262 1.00 0.00 H new ATOM 40 N THR A 4 45.569 5.169 -5.263 1.00 0.00 N ATOM 41 CA THR A 4 45.512 3.734 -5.005 1.00 0.00 C ATOM 42 C THR A 4 46.917 3.147 -5.062 1.00 0.00 C ATOM 43 O THR A 4 47.361 2.665 -6.104 1.00 0.00 O ATOM 44 CB THR A 4 44.606 3.040 -6.025 1.00 0.00 C ATOM 45 OG1 THR A 4 44.576 3.763 -7.242 1.00 0.00 O ATOM 46 CG2 THR A 4 43.179 2.885 -5.549 1.00 0.00 C ATOM 0 H THR A 4 45.414 5.430 -6.237 1.00 0.00 H new ATOM 0 HA THR A 4 45.095 3.571 -4.011 1.00 0.00 H new ATOM 0 HB THR A 4 45.035 2.048 -6.165 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.993 3.303 -7.882 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.591 2.386 -6.319 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.163 2.289 -4.636 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.754 3.868 -5.348 1.00 0.00 H new ATOM 54 N ILE A 5 47.611 3.198 -3.933 1.00 0.00 N ATOM 55 CA ILE A 5 48.966 2.687 -3.829 1.00 0.00 C ATOM 56 C ILE A 5 49.254 2.352 -2.383 1.00 0.00 C ATOM 57 O ILE A 5 49.865 3.123 -1.645 1.00 0.00 O ATOM 58 CB ILE A 5 50.009 3.688 -4.368 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.107 4.951 -3.495 1.00 0.00 C ATOM 60 CG2 ILE A 5 49.673 4.070 -5.801 1.00 0.00 C ATOM 61 CD1 ILE A 5 48.800 5.394 -2.875 1.00 0.00 C ATOM 0 H ILE A 5 47.249 3.595 -3.066 1.00 0.00 H new ATOM 0 HA ILE A 5 49.043 1.791 -4.445 1.00 0.00 H new ATOM 0 HB ILE A 5 50.980 3.194 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 5 50.829 4.770 -2.698 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.500 5.766 -4.102 1.00 0.00 H new ATOM 0 HG21 ILE A 5 50.415 4.777 -6.173 1.00 0.00 H new ATOM 0 HG22 ILE A 5 49.677 3.177 -6.426 1.00 0.00 H new ATOM 0 HG23 ILE A 5 48.685 4.530 -5.833 1.00 0.00 H new ATOM 0 HD11 ILE A 5 48.966 6.291 -2.278 1.00 0.00 H new ATOM 0 HD12 ILE A 5 48.079 5.611 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 5 48.412 4.600 -2.237 1.00 0.00 H new ATOM 73 N ASN A 6 48.760 1.211 -1.977 1.00 0.00 N ATOM 74 CA ASN A 6 48.898 0.770 -0.611 1.00 0.00 C ATOM 75 C ASN A 6 50.233 0.075 -0.371 1.00 0.00 C ATOM 76 O ASN A 6 50.302 -1.139 -0.179 1.00 0.00 O ATOM 77 CB ASN A 6 47.715 -0.124 -0.271 1.00 0.00 C ATOM 78 CG ASN A 6 47.749 -1.440 -1.022 1.00 0.00 C ATOM 79 OD1 ASN A 6 48.215 -2.454 -0.503 1.00 0.00 O ATOM 80 ND2 ASN A 6 47.251 -1.425 -2.254 1.00 0.00 N ATOM 0 H ASN A 6 48.253 0.563 -2.580 1.00 0.00 H new ATOM 0 HA ASN A 6 48.895 1.635 0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 6 47.709 -0.321 0.801 1.00 0.00 H new ATOM 0 HB3 ASN A 6 46.788 0.400 -0.504 1.00 0.00 H new ATOM 0 HD21 ASN A 6 47.244 -2.279 -2.812 1.00 0.00 H new ATOM 0 HD22 ASN A 6 46.875 -0.560 -2.642 1.00 0.00 H new ATOM 87 N CYS A 7 51.283 0.893 -0.346 1.00 0.00 N ATOM 88 CA CYS A 7 52.644 0.456 -0.096 1.00 0.00 C ATOM 89 C CYS A 7 53.053 -0.766 -0.922 1.00 0.00 C ATOM 90 O CYS A 7 52.239 -1.628 -1.244 1.00 0.00 O ATOM 91 CB CYS A 7 52.786 0.160 1.384 1.00 0.00 C ATOM 92 SG CYS A 7 52.417 1.560 2.496 1.00 0.00 S ATOM 0 H CYS A 7 51.204 1.898 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 7 53.314 1.260 -0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.125 -0.669 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.805 -0.176 1.575 1.00 0.00 H new ATOM 97 N GLU A 8 54.344 -0.832 -1.239 1.00 0.00 N ATOM 98 CA GLU A 8 54.904 -1.944 -2.000 1.00 0.00 C ATOM 99 C GLU A 8 55.472 -2.977 -1.046 1.00 0.00 C ATOM 100 O GLU A 8 56.220 -2.628 -0.142 1.00 0.00 O ATOM 101 CB GLU A 8 56.023 -1.455 -2.923 1.00 0.00 C ATOM 102 CG GLU A 8 55.661 -0.213 -3.722 1.00 0.00 C ATOM 103 CD GLU A 8 54.523 -0.456 -4.694 1.00 0.00 C ATOM 104 OE1 GLU A 8 54.754 -1.129 -5.721 1.00 0.00 O ATOM 105 OE2 GLU A 8 53.402 0.026 -4.428 1.00 0.00 O ATOM 0 H GLU A 8 55.027 -0.121 -0.977 1.00 0.00 H new ATOM 0 HA GLU A 8 54.110 -2.385 -2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.909 -1.245 -2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.287 -2.256 -3.614 1.00 0.00 H new ATOM 0 HG2 GLU A 8 55.383 0.588 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.538 0.129 -4.273 1.00 0.00 H new ATOM 112 N ARG A 9 55.135 -4.245 -1.241 1.00 0.00 N ATOM 113 CA ARG A 9 55.657 -5.284 -0.363 1.00 0.00 C ATOM 114 C ARG A 9 56.824 -6.009 -1.000 1.00 0.00 C ATOM 115 O ARG A 9 56.777 -6.421 -2.159 1.00 0.00 O ATOM 116 CB ARG A 9 54.577 -6.275 0.051 1.00 0.00 C ATOM 117 CG ARG A 9 53.367 -5.625 0.702 1.00 0.00 C ATOM 118 CD ARG A 9 52.067 -6.284 0.262 1.00 0.00 C ATOM 119 NE ARG A 9 52.195 -7.735 0.133 1.00 0.00 N ATOM 120 CZ ARG A 9 52.337 -8.562 1.166 1.00 0.00 C ATOM 121 NH1 ARG A 9 52.370 -8.089 2.406 1.00 0.00 N ATOM 122 NH2 ARG A 9 52.446 -9.868 0.958 1.00 0.00 N ATOM 0 H ARG A 9 54.516 -4.575 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 9 56.013 -4.785 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.251 -6.831 -0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.007 -6.998 0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.459 -5.690 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.342 -4.566 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 9 51.283 -6.054 0.984 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.754 -5.863 -0.693 1.00 0.00 H new ATOM 0 HE ARG A 9 52.174 -8.137 -0.804 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.286 -7.086 2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.479 -8.729 3.193 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.421 -10.237 0.007 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.555 -10.503 1.749 1.00 0.00 H new ATOM 136 N TYR A 10 57.878 -6.132 -0.217 1.00 0.00 N ATOM 137 CA TYR A 10 59.106 -6.776 -0.649 1.00 0.00 C ATOM 138 C TYR A 10 59.110 -8.261 -0.325 1.00 0.00 C ATOM 139 O TYR A 10 59.713 -9.071 -1.031 1.00 0.00 O ATOM 140 CB TYR A 10 60.291 -6.071 0.009 1.00 0.00 C ATOM 141 CG TYR A 10 60.498 -6.435 1.448 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.480 -6.287 2.378 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.726 -6.897 1.879 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.679 -6.592 3.702 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.939 -7.205 3.204 1.00 0.00 C ATOM 146 CZ TYR A 10 60.917 -7.054 4.116 1.00 0.00 C ATOM 147 OH TYR A 10 61.133 -7.360 5.438 1.00 0.00 O ATOM 0 H TYR A 10 57.908 -5.787 0.742 1.00 0.00 H new ATOM 0 HA TYR A 10 59.183 -6.693 -1.733 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.197 -6.309 -0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.145 -4.993 -0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.515 -5.926 2.056 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.530 -7.018 1.168 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.876 -6.473 4.415 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.905 -7.564 3.528 1.00 0.00 H new ATOM 0 HH TYR A 10 60.920 -6.581 5.993 1.00 0.00 H new ATOM 157 N ASN A 11 58.429 -8.599 0.743 1.00 0.00 N ATOM 158 CA ASN A 11 58.327 -9.984 1.195 1.00 0.00 C ATOM 159 C ASN A 11 57.067 -10.190 2.035 1.00 0.00 C ATOM 160 O ASN A 11 56.026 -10.598 1.521 1.00 0.00 O ATOM 161 CB ASN A 11 59.574 -10.377 1.992 1.00 0.00 C ATOM 162 CG ASN A 11 60.507 -11.272 1.200 1.00 0.00 C ATOM 163 OD1 ASN A 11 60.113 -11.867 0.196 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.752 -11.375 1.650 1.00 0.00 N ATOM 0 H ASN A 11 57.928 -7.931 1.329 1.00 0.00 H new ATOM 0 HA ASN A 11 58.258 -10.627 0.317 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.108 -9.476 2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 11 59.272 -10.889 2.905 1.00 0.00 H new ATOM 0 HD21 ASN A 11 62.424 -11.965 1.160 1.00 0.00 H new ATOM 0 HD22 ASN A 11 62.036 -10.864 2.486 1.00 0.00 H new ATOM 171 N GLY A 12 57.171 -9.899 3.331 1.00 0.00 N ATOM 172 CA GLY A 12 56.036 -10.050 4.222 1.00 0.00 C ATOM 173 C GLY A 12 55.502 -8.715 4.703 1.00 0.00 C ATOM 174 O GLY A 12 54.380 -8.630 5.203 1.00 0.00 O ATOM 0 H GLY A 12 58.023 -9.561 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.243 -10.592 3.708 1.00 0.00 H new ATOM 0 HA3 GLY A 12 56.329 -10.653 5.082 1.00 0.00 H new ATOM 178 N GLN A 13 56.307 -7.668 4.542 1.00 0.00 N ATOM 179 CA GLN A 13 55.921 -6.328 4.947 1.00 0.00 C ATOM 180 C GLN A 13 55.710 -5.467 3.716 1.00 0.00 C ATOM 181 O GLN A 13 55.512 -5.986 2.619 1.00 0.00 O ATOM 182 CB GLN A 13 57.002 -5.723 5.841 1.00 0.00 C ATOM 183 CG GLN A 13 57.409 -6.646 6.975 1.00 0.00 C ATOM 184 CD GLN A 13 58.823 -7.165 6.840 1.00 0.00 C ATOM 185 OE1 GLN A 13 59.779 -6.505 7.247 1.00 0.00 O ATOM 186 NE2 GLN A 13 58.960 -8.357 6.272 1.00 0.00 N ATOM 0 H GLN A 13 57.238 -7.728 4.130 1.00 0.00 H new ATOM 0 HA GLN A 13 54.989 -6.374 5.511 1.00 0.00 H new ATOM 0 HB2 GLN A 13 57.878 -5.489 5.237 1.00 0.00 H new ATOM 0 HB3 GLN A 13 56.640 -4.782 6.256 1.00 0.00 H new ATOM 0 HG2 GLN A 13 57.313 -6.113 7.921 1.00 0.00 H new ATOM 0 HG3 GLN A 13 56.721 -7.490 7.013 1.00 0.00 H new ATOM 0 HE21 GLN A 13 58.137 -8.866 5.950 1.00 0.00 H new ATOM 0 HE22 GLN A 13 59.888 -8.764 6.157 1.00 0.00 H new ATOM 195 N VAL A 14 55.758 -4.158 3.887 1.00 0.00 N ATOM 196 CA VAL A 14 55.579 -3.261 2.765 1.00 0.00 C ATOM 197 C VAL A 14 56.756 -2.307 2.628 1.00 0.00 C ATOM 198 O VAL A 14 56.886 -1.343 3.384 1.00 0.00 O ATOM 199 CB VAL A 14 54.265 -2.464 2.882 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.076 -3.409 2.957 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.295 -1.539 4.091 1.00 0.00 C ATOM 0 H VAL A 14 55.918 -3.698 4.783 1.00 0.00 H new ATOM 0 HA VAL A 14 55.526 -3.879 1.869 1.00 0.00 H new ATOM 0 HB VAL A 14 54.160 -1.847 1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.156 -2.830 3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.040 -4.021 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.178 -4.054 3.830 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.356 -0.988 4.151 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.428 -2.129 4.998 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.122 -0.836 3.991 1.00 0.00 H new ATOM 211 N CYS A 15 57.609 -2.592 1.645 1.00 0.00 N ATOM 212 CA CYS A 15 58.789 -1.780 1.360 1.00 0.00 C ATOM 213 C CYS A 15 59.972 -2.203 2.207 1.00 0.00 C ATOM 214 O CYS A 15 60.638 -1.366 2.821 1.00 0.00 O ATOM 215 CB CYS A 15 58.508 -0.311 1.612 1.00 0.00 C ATOM 216 SG CYS A 15 59.305 0.824 0.422 1.00 0.00 S ATOM 0 H CYS A 15 57.500 -3.394 1.024 1.00 0.00 H new ATOM 0 HA CYS A 15 59.032 -1.932 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.430 -0.150 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.842 -0.057 2.618 1.00 0.00 H new ATOM 221 N GLY A 16 60.233 -3.494 2.252 1.00 0.00 N ATOM 222 CA GLY A 16 61.342 -3.966 3.053 1.00 0.00 C ATOM 223 C GLY A 16 61.251 -3.472 4.485 1.00 0.00 C ATOM 224 O GLY A 16 62.266 -3.270 5.152 1.00 0.00 O ATOM 0 H GLY A 16 59.709 -4.216 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.359 -5.056 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.280 -3.629 2.611 1.00 0.00 H new ATOM 228 N GLY A 17 60.015 -3.282 4.948 1.00 0.00 N ATOM 229 CA GLY A 17 59.776 -2.814 6.304 1.00 0.00 C ATOM 230 C GLY A 17 60.090 -1.337 6.476 1.00 0.00 C ATOM 231 O GLY A 17 61.033 -0.829 5.869 1.00 0.00 O ATOM 0 H GLY A 17 59.169 -3.446 4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.734 -2.993 6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 17 60.385 -3.394 6.997 1.00 0.00 H new ATOM 235 N PRO A 18 59.308 -0.611 7.299 1.00 0.00 N ATOM 236 CA PRO A 18 59.523 0.821 7.531 1.00 0.00 C ATOM 237 C PRO A 18 60.925 1.118 8.049 1.00 0.00 C ATOM 238 O PRO A 18 61.517 2.141 7.708 1.00 0.00 O ATOM 239 CB PRO A 18 58.475 1.188 8.584 1.00 0.00 C ATOM 240 CG PRO A 18 57.435 0.125 8.483 1.00 0.00 C ATOM 241 CD PRO A 18 58.157 -1.126 8.063 1.00 0.00 C ATOM 0 HA PRO A 18 59.429 1.395 6.609 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.912 1.218 9.582 1.00 0.00 H new ATOM 0 HB3 PRO A 18 58.051 2.174 8.392 1.00 0.00 H new ATOM 0 HG2 PRO A 18 56.930 -0.018 9.438 1.00 0.00 H new ATOM 0 HG3 PRO A 18 56.670 0.396 7.756 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.476 -1.715 8.923 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.524 -1.770 7.452 1.00 0.00 H new ATOM 249 N GLY A 19 61.459 0.212 8.869 1.00 0.00 N ATOM 250 CA GLY A 19 62.797 0.399 9.408 1.00 0.00 C ATOM 251 C GLY A 19 63.792 0.775 8.329 1.00 0.00 C ATOM 252 O GLY A 19 64.771 1.475 8.584 1.00 0.00 O ATOM 0 H GLY A 19 60.991 -0.644 9.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.776 1.178 10.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 63.122 -0.518 9.899 1.00 0.00 H new ATOM 256 N ARG A 20 63.520 0.315 7.113 1.00 0.00 N ATOM 257 CA ARG A 20 64.369 0.604 5.966 1.00 0.00 C ATOM 258 C ARG A 20 63.741 1.708 5.125 1.00 0.00 C ATOM 259 O ARG A 20 64.436 2.557 4.570 1.00 0.00 O ATOM 260 CB ARG A 20 64.564 -0.652 5.113 1.00 0.00 C ATOM 261 CG ARG A 20 64.528 -1.947 5.910 1.00 0.00 C ATOM 262 CD ARG A 20 65.757 -2.101 6.789 1.00 0.00 C ATOM 263 NE ARG A 20 66.626 -3.177 6.320 1.00 0.00 N ATOM 264 CZ ARG A 20 67.542 -3.774 7.078 1.00 0.00 C ATOM 265 NH1 ARG A 20 67.715 -3.402 8.341 1.00 0.00 N ATOM 266 NH2 ARG A 20 68.289 -4.746 6.573 1.00 0.00 N ATOM 0 H ARG A 20 62.710 -0.265 6.896 1.00 0.00 H new ATOM 0 HA ARG A 20 65.343 0.934 6.327 1.00 0.00 H new ATOM 0 HB2 ARG A 20 63.788 -0.685 4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.520 -0.582 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 20 63.632 -1.967 6.531 1.00 0.00 H new ATOM 0 HG3 ARG A 20 64.461 -2.793 5.226 1.00 0.00 H new ATOM 0 HD2 ARG A 20 66.314 -1.164 6.803 1.00 0.00 H new ATOM 0 HD3 ARG A 20 65.448 -2.304 7.814 1.00 0.00 H new ATOM 0 HE ARG A 20 66.525 -3.489 5.354 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.144 -2.655 8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 20 68.419 -3.864 8.917 1.00 0.00 H new ATOM 0 HH21 ARG A 20 68.161 -5.036 5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 20 68.991 -5.204 7.154 1.00 0.00 H new ATOM 280 N GLY A 21 62.417 1.685 5.041 1.00 0.00 N ATOM 281 CA GLY A 21 61.703 2.684 4.271 1.00 0.00 C ATOM 282 C GLY A 21 60.209 2.440 4.243 1.00 0.00 C ATOM 283 O GLY A 21 59.758 1.299 4.350 1.00 0.00 O ATOM 0 H GLY A 21 61.824 0.990 5.494 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.898 3.670 4.692 1.00 0.00 H new ATOM 0 HA3 GLY A 21 62.085 2.692 3.250 1.00 0.00 H new ATOM 287 N LEU A 22 59.437 3.511 4.087 1.00 0.00 N ATOM 288 CA LEU A 22 57.983 3.400 4.033 1.00 0.00 C ATOM 289 C LEU A 22 57.465 3.780 2.654 1.00 0.00 C ATOM 290 O LEU A 22 58.231 4.199 1.787 1.00 0.00 O ATOM 291 CB LEU A 22 57.328 4.274 5.099 1.00 0.00 C ATOM 292 CG LEU A 22 57.997 5.614 5.262 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.969 6.730 5.378 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.932 5.605 6.462 1.00 0.00 C ATOM 0 H LEU A 22 59.792 4.463 3.996 1.00 0.00 H new ATOM 0 HA LEU A 22 57.721 2.361 4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 22 56.280 4.427 4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 22 57.347 3.747 6.053 1.00 0.00 H new ATOM 0 HG LEU A 22 58.593 5.805 4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 22 57.481 7.685 5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 22 56.355 6.755 4.477 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.333 6.551 6.245 1.00 0.00 H new ATOM 0 HD21 LEU A 22 59.405 6.582 6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 22 58.363 5.383 7.365 1.00 0.00 H new ATOM 0 HD23 LEU A 22 59.699 4.843 6.320 1.00 0.00 H new ATOM 306 N CYS A 23 56.162 3.634 2.455 1.00 0.00 N ATOM 307 CA CYS A 23 55.550 3.970 1.178 1.00 0.00 C ATOM 308 C CYS A 23 54.919 5.351 1.243 1.00 0.00 C ATOM 309 O CYS A 23 54.585 5.834 2.325 1.00 0.00 O ATOM 310 CB CYS A 23 54.517 2.913 0.777 1.00 0.00 C ATOM 311 SG CYS A 23 52.827 3.212 1.392 1.00 0.00 S ATOM 0 H CYS A 23 55.511 3.286 3.159 1.00 0.00 H new ATOM 0 HA CYS A 23 56.327 3.984 0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 23 54.486 2.852 -0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.853 1.942 1.141 1.00 0.00 H new ATOM 316 N PHE A 24 54.764 5.995 0.093 1.00 0.00 N ATOM 317 CA PHE A 24 54.182 7.324 0.067 1.00 0.00 C ATOM 318 C PHE A 24 53.232 7.508 -1.086 1.00 0.00 C ATOM 319 O PHE A 24 52.950 6.586 -1.848 1.00 0.00 O ATOM 320 CB PHE A 24 55.276 8.387 -0.017 1.00 0.00 C ATOM 321 CG PHE A 24 55.680 8.901 1.321 1.00 0.00 C ATOM 322 CD1 PHE A 24 54.965 9.909 1.946 1.00 0.00 C ATOM 323 CD2 PHE A 24 56.765 8.348 1.958 1.00 0.00 C ATOM 324 CE1 PHE A 24 55.340 10.351 3.204 1.00 0.00 C ATOM 325 CE2 PHE A 24 57.152 8.784 3.208 1.00 0.00 C ATOM 326 CZ PHE A 24 56.437 9.786 3.834 1.00 0.00 C ATOM 0 H PHE A 24 55.030 5.623 -0.819 1.00 0.00 H new ATOM 0 HA PHE A 24 53.621 7.437 0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 24 56.148 7.967 -0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 24 54.924 9.217 -0.630 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.113 10.352 1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 24 57.323 7.561 1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 24 54.779 11.134 3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 24 58.010 8.344 3.695 1.00 0.00 H new ATOM 0 HZ PHE A 24 56.733 10.129 4.814 1.00 0.00 H new ATOM 336 N CYS A 25 52.766 8.738 -1.190 1.00 0.00 N ATOM 337 CA CYS A 25 51.858 9.166 -2.227 1.00 0.00 C ATOM 338 C CYS A 25 52.337 8.689 -3.604 1.00 0.00 C ATOM 339 O CYS A 25 52.897 9.456 -4.388 1.00 0.00 O ATOM 340 CB CYS A 25 51.789 10.691 -2.143 1.00 0.00 C ATOM 341 SG CYS A 25 51.213 11.539 -3.654 1.00 0.00 S ATOM 0 H CYS A 25 53.017 9.482 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 25 50.866 8.735 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.127 10.962 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.780 11.068 -1.892 1.00 0.00 H new ATOM 346 N GLY A 26 52.113 7.409 -3.882 1.00 0.00 N ATOM 347 CA GLY A 26 52.519 6.833 -5.152 1.00 0.00 C ATOM 348 C GLY A 26 53.991 6.463 -5.201 1.00 0.00 C ATOM 349 O GLY A 26 54.554 6.308 -6.285 1.00 0.00 O ATOM 0 H GLY A 26 51.655 6.756 -3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.921 5.943 -5.347 1.00 0.00 H new ATOM 0 HA3 GLY A 26 52.303 7.543 -5.950 1.00 0.00 H new ATOM 353 N LYS A 27 54.628 6.322 -4.036 1.00 0.00 N ATOM 354 CA LYS A 27 56.048 5.972 -3.996 1.00 0.00 C ATOM 355 C LYS A 27 56.437 5.283 -2.690 1.00 0.00 C ATOM 356 O LYS A 27 55.581 4.829 -1.936 1.00 0.00 O ATOM 357 CB LYS A 27 56.923 7.219 -4.206 1.00 0.00 C ATOM 358 CG LYS A 27 56.263 8.324 -5.019 1.00 0.00 C ATOM 359 CD LYS A 27 57.034 9.632 -4.915 1.00 0.00 C ATOM 360 CE LYS A 27 58.421 9.515 -5.525 1.00 0.00 C ATOM 361 NZ LYS A 27 58.387 9.614 -7.011 1.00 0.00 N ATOM 0 H LYS A 27 54.191 6.443 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 27 56.221 5.267 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 27 57.202 7.620 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.845 6.920 -4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.200 8.020 -6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.242 8.474 -4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 27 56.479 10.423 -5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.120 9.922 -3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 27 59.061 10.301 -5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 27 58.865 8.563 -5.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 59.353 9.529 -7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 57.797 8.849 -7.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 57.987 10.533 -7.289 1.00 0.00 H new ATOM 375 N CYS A 28 57.744 5.216 -2.440 1.00 0.00 N ATOM 376 CA CYS A 28 58.278 4.600 -1.229 1.00 0.00 C ATOM 377 C CYS A 28 59.529 5.348 -0.783 1.00 0.00 C ATOM 378 O CYS A 28 60.536 5.372 -1.493 1.00 0.00 O ATOM 379 CB CYS A 28 58.596 3.114 -1.462 1.00 0.00 C ATOM 380 SG CYS A 28 57.786 1.976 -0.283 1.00 0.00 S ATOM 0 H CYS A 28 58.458 5.585 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 28 57.524 4.661 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 28 58.294 2.845 -2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 28 59.675 2.972 -1.403 1.00 0.00 H new ATOM 385 N ARG A 29 59.456 5.970 0.387 1.00 0.00 N ATOM 386 CA ARG A 29 60.580 6.733 0.915 1.00 0.00 C ATOM 387 C ARG A 29 61.557 5.825 1.646 1.00 0.00 C ATOM 388 O ARG A 29 61.459 5.629 2.858 1.00 0.00 O ATOM 389 CB ARG A 29 60.082 7.832 1.857 1.00 0.00 C ATOM 390 CG ARG A 29 59.914 9.184 1.181 1.00 0.00 C ATOM 391 CD ARG A 29 60.896 10.210 1.728 1.00 0.00 C ATOM 392 NE ARG A 29 62.077 10.344 0.880 1.00 0.00 N ATOM 393 CZ ARG A 29 63.110 11.134 1.167 1.00 0.00 C ATOM 394 NH1 ARG A 29 63.110 11.860 2.277 1.00 0.00 N ATOM 395 NH2 ARG A 29 64.145 11.197 0.341 1.00 0.00 N ATOM 0 H ARG A 29 58.632 5.961 0.988 1.00 0.00 H new ATOM 0 HA ARG A 29 61.100 7.194 0.075 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.126 7.527 2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 29 60.783 7.934 2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.062 9.075 0.107 1.00 0.00 H new ATOM 0 HG3 ARG A 29 58.895 9.541 1.328 1.00 0.00 H new ATOM 0 HD2 ARG A 29 60.400 11.177 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 29 61.202 9.919 2.733 1.00 0.00 H new ATOM 0 HE ARG A 29 62.113 9.801 0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 29 62.316 11.815 2.916 1.00 0.00 H new ATOM 0 HH12 ARG A 29 63.904 12.463 2.492 1.00 0.00 H new ATOM 0 HH21 ARG A 29 64.150 10.641 -0.514 1.00 0.00 H new ATOM 0 HH22 ARG A 29 64.936 11.802 0.560 1.00 0.00 H new ATOM 409 N CYS A 30 62.500 5.273 0.894 1.00 0.00 N ATOM 410 CA CYS A 30 63.505 4.384 1.459 1.00 0.00 C ATOM 411 C CYS A 30 64.679 5.179 2.028 1.00 0.00 C ATOM 412 O CYS A 30 64.950 6.299 1.595 1.00 0.00 O ATOM 413 CB CYS A 30 64.021 3.409 0.394 1.00 0.00 C ATOM 414 SG CYS A 30 65.441 2.444 0.918 1.00 0.00 S ATOM 0 H CYS A 30 62.590 5.426 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 30 63.034 3.822 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 30 63.215 2.730 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 30 64.287 3.971 -0.501 1.00 0.00 H new ATOM 419 N HIS A 31 65.384 4.579 2.982 1.00 0.00 N ATOM 420 CA HIS A 31 66.543 5.217 3.586 1.00 0.00 C ATOM 421 C HIS A 31 67.747 5.095 2.658 1.00 0.00 C ATOM 422 O HIS A 31 67.814 4.181 1.835 1.00 0.00 O ATOM 423 CB HIS A 31 66.857 4.587 4.945 1.00 0.00 C ATOM 424 CG HIS A 31 65.685 4.560 5.877 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.700 5.526 5.880 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.337 3.669 6.837 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.799 5.232 6.801 1.00 0.00 C ATOM 428 NE2 HIS A 31 64.163 4.111 7.395 1.00 0.00 N ATOM 0 H HIS A 31 65.171 3.652 3.352 1.00 0.00 H new ATOM 0 HA HIS A 31 66.319 6.272 3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.212 3.568 4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 67.671 5.140 5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 31 65.881 2.778 7.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.916 5.810 7.029 1.00 0.00 H new ATOM 0 HE2 HIS A 31 63.654 3.648 8.148 1.00 0.00 H new ATOM 437 N PRO A 32 68.713 6.018 2.766 1.00 0.00 N ATOM 438 CA PRO A 32 69.911 6.007 1.920 1.00 0.00 C ATOM 439 C PRO A 32 70.752 4.763 2.107 1.00 0.00 C ATOM 440 O PRO A 32 71.362 4.551 3.155 1.00 0.00 O ATOM 441 CB PRO A 32 70.688 7.251 2.361 1.00 0.00 C ATOM 442 CG PRO A 32 69.699 8.097 3.091 1.00 0.00 C ATOM 443 CD PRO A 32 68.717 7.147 3.708 1.00 0.00 C ATOM 0 HA PRO A 32 69.647 6.010 0.862 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.526 6.983 3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 32 71.101 7.781 1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 32 70.190 8.700 3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.199 8.787 2.411 1.00 0.00 H new ATOM 0 HD2 PRO A 32 69.027 6.838 4.707 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.728 7.595 3.805 1.00 0.00 H new ATOM 451 N GLY A 33 70.792 3.958 1.060 1.00 0.00 N ATOM 452 CA GLY A 33 71.574 2.748 1.080 1.00 0.00 C ATOM 453 C GLY A 33 70.736 1.487 0.952 1.00 0.00 C ATOM 454 O GLY A 33 71.119 0.431 1.454 1.00 0.00 O ATOM 0 H GLY A 33 70.290 4.126 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.298 2.778 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.141 2.706 2.010 1.00 0.00 H new ATOM 458 N PHE A 34 69.590 1.593 0.283 1.00 0.00 N ATOM 459 CA PHE A 34 68.708 0.447 0.102 1.00 0.00 C ATOM 460 C PHE A 34 68.293 0.303 -1.360 1.00 0.00 C ATOM 461 O PHE A 34 68.445 1.234 -2.151 1.00 0.00 O ATOM 462 CB PHE A 34 67.475 0.606 0.988 1.00 0.00 C ATOM 463 CG PHE A 34 67.639 0.035 2.369 1.00 0.00 C ATOM 464 CD1 PHE A 34 67.652 -1.335 2.570 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.787 0.872 3.466 1.00 0.00 C ATOM 466 CE1 PHE A 34 67.810 -1.862 3.838 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.943 0.350 4.736 1.00 0.00 C ATOM 468 CZ PHE A 34 67.956 -1.018 4.922 1.00 0.00 C ATOM 0 H PHE A 34 69.253 2.458 -0.140 1.00 0.00 H new ATOM 0 HA PHE A 34 69.246 -0.456 0.389 1.00 0.00 H new ATOM 0 HB2 PHE A 34 67.233 1.666 1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.627 0.122 0.504 1.00 0.00 H new ATOM 0 HD1 PHE A 34 67.537 -1.999 1.726 1.00 0.00 H new ATOM 0 HD2 PHE A 34 67.780 1.943 3.326 1.00 0.00 H new ATOM 0 HE1 PHE A 34 67.819 -2.932 3.981 1.00 0.00 H new ATOM 0 HE2 PHE A 34 68.055 1.012 5.582 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.080 -1.428 5.914 1.00 0.00 H new ATOM 478 N GLU A 35 67.769 -0.868 -1.714 1.00 0.00 N ATOM 479 CA GLU A 35 67.336 -1.126 -3.083 1.00 0.00 C ATOM 480 C GLU A 35 66.232 -2.184 -3.118 1.00 0.00 C ATOM 481 O GLU A 35 65.049 -1.853 -3.018 1.00 0.00 O ATOM 482 CB GLU A 35 68.523 -1.560 -3.947 1.00 0.00 C ATOM 483 CG GLU A 35 69.330 -0.395 -4.498 1.00 0.00 C ATOM 484 CD GLU A 35 69.642 -0.548 -5.975 1.00 0.00 C ATOM 485 OE1 GLU A 35 68.751 -0.993 -6.727 1.00 0.00 O ATOM 486 OE2 GLU A 35 70.778 -0.220 -6.378 1.00 0.00 O ATOM 0 H GLU A 35 67.635 -1.650 -1.073 1.00 0.00 H new ATOM 0 HA GLU A 35 66.930 -0.200 -3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.179 -2.198 -3.355 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.156 -2.163 -4.778 1.00 0.00 H new ATOM 0 HG2 GLU A 35 68.777 0.531 -4.341 1.00 0.00 H new ATOM 0 HG3 GLU A 35 70.263 -0.308 -3.941 1.00 0.00 H new ATOM 493 N GLY A 36 66.612 -3.455 -3.264 1.00 0.00 N ATOM 494 CA GLY A 36 65.623 -4.521 -3.310 1.00 0.00 C ATOM 495 C GLY A 36 64.497 -4.211 -4.273 1.00 0.00 C ATOM 496 O GLY A 36 64.677 -3.444 -5.219 1.00 0.00 O ATOM 0 H GLY A 36 67.581 -3.763 -3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.107 -5.452 -3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.213 -4.678 -2.312 1.00 0.00 H new ATOM 500 N SER A 37 63.321 -4.763 -4.006 1.00 0.00 N ATOM 501 CA SER A 37 62.156 -4.490 -4.829 1.00 0.00 C ATOM 502 C SER A 37 61.413 -3.312 -4.218 1.00 0.00 C ATOM 503 O SER A 37 60.365 -2.887 -4.704 1.00 0.00 O ATOM 504 CB SER A 37 61.243 -5.716 -4.905 1.00 0.00 C ATOM 505 OG SER A 37 60.474 -5.853 -3.723 1.00 0.00 O ATOM 0 H SER A 37 63.151 -5.400 -3.228 1.00 0.00 H new ATOM 0 HA SER A 37 62.469 -4.253 -5.846 1.00 0.00 H new ATOM 0 HB2 SER A 37 60.580 -5.627 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 37 61.844 -6.612 -5.057 1.00 0.00 H new ATOM 0 HG SER A 37 59.898 -6.642 -3.797 1.00 0.00 H new ATOM 511 N ALA A 38 61.985 -2.805 -3.128 1.00 0.00 N ATOM 512 CA ALA A 38 61.432 -1.691 -2.397 1.00 0.00 C ATOM 513 C ALA A 38 62.529 -0.971 -1.636 1.00 0.00 C ATOM 514 O ALA A 38 63.025 0.071 -2.068 1.00 0.00 O ATOM 515 CB ALA A 38 60.391 -2.187 -1.423 1.00 0.00 C ATOM 0 H ALA A 38 62.853 -3.166 -2.732 1.00 0.00 H new ATOM 0 HA ALA A 38 60.972 -1.000 -3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.976 -1.343 -0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.594 -2.692 -1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.851 -2.885 -0.723 1.00 0.00 H new ATOM 521 N CYS A 39 62.911 -1.544 -0.496 1.00 0.00 N ATOM 522 CA CYS A 39 63.952 -0.963 0.321 1.00 0.00 C ATOM 523 C CYS A 39 64.617 -2.010 1.219 1.00 0.00 C ATOM 524 O CYS A 39 64.954 -1.727 2.369 1.00 0.00 O ATOM 525 CB CYS A 39 63.392 0.185 1.166 1.00 0.00 C ATOM 526 SG CYS A 39 64.639 1.060 2.172 1.00 0.00 S ATOM 0 H CYS A 39 62.512 -2.407 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 39 64.715 -0.569 -0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 39 62.907 0.903 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 39 62.621 -0.210 1.828 1.00 0.00 H new ATOM 531 N GLN A 40 64.786 -3.225 0.708 1.00 0.00 N ATOM 532 CA GLN A 40 65.392 -4.295 1.504 1.00 0.00 C ATOM 533 C GLN A 40 66.907 -4.388 1.308 1.00 0.00 C ATOM 534 O GLN A 40 67.635 -4.722 2.242 1.00 0.00 O ATOM 535 CB GLN A 40 64.737 -5.641 1.179 1.00 0.00 C ATOM 536 CG GLN A 40 65.258 -6.300 -0.090 1.00 0.00 C ATOM 537 CD GLN A 40 64.146 -6.771 -0.995 1.00 0.00 C ATOM 538 OE1 GLN A 40 64.170 -7.895 -1.499 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.164 -5.911 -1.206 1.00 0.00 N ATOM 0 H GLN A 40 64.518 -3.495 -0.238 1.00 0.00 H new ATOM 0 HA GLN A 40 65.216 -4.047 2.551 1.00 0.00 H new ATOM 0 HB2 GLN A 40 64.893 -6.320 2.017 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.661 -5.495 1.083 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.887 -5.593 -0.631 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.888 -7.148 0.177 1.00 0.00 H new ATOM 0 HE21 GLN A 40 63.188 -4.991 -0.766 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.382 -6.168 -1.809 1.00 0.00 H new ATOM 548 N ALA A 41 67.377 -4.114 0.097 1.00 0.00 N ATOM 549 CA ALA A 41 68.806 -4.193 -0.195 1.00 0.00 C ATOM 550 C ALA A 41 69.500 -2.853 0.024 1.00 0.00 C ATOM 551 O ALA A 41 69.835 -2.186 -0.977 1.00 0.00 O ATOM 552 CB ALA A 41 69.023 -4.686 -1.618 1.00 0.00 C ATOM 553 OXT ALA A 41 69.705 -2.482 1.199 1.00 0.00 O ATOM 0 H ALA A 41 66.796 -3.837 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 41 69.252 -4.906 0.498 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.092 -4.741 -1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.580 -5.675 -1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.553 -3.995 -2.318 1.00 0.00 H new TER 559 ALA A 41