USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.51! C(o=-2.5!,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= -2.13! C(o=-2.1!,f=-2.4!) USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= -0.0695 (180deg=-0.07) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc=-0.00755 (180deg=-0.164) USER MOD Single : A 32 TYR OH : rot 180:sc= 0.461 USER MOD Single : A 36 GLN : amide:sc= -0.0627 X(o=-0.063,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.940 -2.029 -6.226 1.00 0.00 N ATOM 2 CA GLY A 1 15.595 -1.002 -5.381 1.00 0.00 C ATOM 3 C GLY A 1 15.445 -1.311 -3.909 1.00 0.00 C ATOM 4 O GLY A 1 16.434 -1.464 -3.189 1.00 0.00 O ATOM 0 H1 GLY A 1 15.064 -1.784 -7.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.371 -2.957 -6.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.925 -2.068 -6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.653 -0.943 -5.635 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.161 -0.025 -5.594 1.00 0.00 H new ATOM 10 N THR A 2 14.203 -1.400 -3.463 1.00 0.00 N ATOM 11 CA THR A 2 13.908 -1.788 -2.098 1.00 0.00 C ATOM 12 C THR A 2 13.328 -3.201 -2.092 1.00 0.00 C ATOM 13 O THR A 2 12.708 -3.625 -3.073 1.00 0.00 O ATOM 14 CB THR A 2 12.919 -0.799 -1.440 1.00 0.00 C ATOM 15 OG1 THR A 2 12.727 -1.132 -0.061 1.00 0.00 O ATOM 16 CG2 THR A 2 11.572 -0.797 -2.156 1.00 0.00 C ATOM 0 H THR A 2 13.379 -1.207 -4.033 1.00 0.00 H new ATOM 0 HA THR A 2 14.831 -1.768 -1.519 1.00 0.00 H new ATOM 0 HB THR A 2 13.351 0.199 -1.518 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.100 -0.497 0.345 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.901 -0.091 -1.667 1.00 0.00 H new ATOM 0 HG22 THR A 2 11.713 -0.503 -3.196 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.138 -1.796 -2.117 1.00 0.00 H new ATOM 24 N TYR A 3 13.523 -3.936 -1.004 1.00 0.00 N ATOM 25 CA TYR A 3 13.061 -5.318 -0.940 1.00 0.00 C ATOM 26 C TYR A 3 11.604 -5.375 -0.489 1.00 0.00 C ATOM 27 O TYR A 3 11.254 -6.059 0.477 1.00 0.00 O ATOM 28 CB TYR A 3 13.954 -6.153 -0.017 1.00 0.00 C ATOM 29 CG TYR A 3 13.653 -7.639 -0.064 1.00 0.00 C ATOM 30 CD1 TYR A 3 13.534 -8.303 -1.279 1.00 0.00 C ATOM 31 CD2 TYR A 3 13.485 -8.374 1.103 1.00 0.00 C ATOM 32 CE1 TYR A 3 13.254 -9.656 -1.328 1.00 0.00 C ATOM 33 CE2 TYR A 3 13.209 -9.726 1.060 1.00 0.00 C ATOM 34 CZ TYR A 3 13.093 -10.362 -0.157 1.00 0.00 C ATOM 35 OH TYR A 3 12.812 -11.708 -0.202 1.00 0.00 O ATOM 0 H TYR A 3 13.993 -3.603 -0.162 1.00 0.00 H new ATOM 0 HA TYR A 3 13.125 -5.746 -1.941 1.00 0.00 H new ATOM 0 HB2 TYR A 3 14.997 -5.993 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.836 -5.799 1.007 1.00 0.00 H new ATOM 0 HD1 TYR A 3 13.662 -7.753 -2.200 1.00 0.00 H new ATOM 0 HD2 TYR A 3 13.572 -7.880 2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.162 -10.157 -2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 3 13.084 -10.283 1.977 1.00 0.00 H new ATOM 0 HH TYR A 3 12.730 -12.056 0.711 1.00 0.00 H new ATOM 45 N CYS A 4 10.765 -4.641 -1.201 1.00 0.00 N ATOM 46 CA CYS A 4 9.334 -4.631 -0.961 1.00 0.00 C ATOM 47 C CYS A 4 8.656 -3.778 -2.028 1.00 0.00 C ATOM 48 O CYS A 4 9.316 -3.305 -2.959 1.00 0.00 O ATOM 49 CB CYS A 4 9.011 -4.111 0.452 1.00 0.00 C ATOM 50 SG CYS A 4 9.138 -2.305 0.657 1.00 0.00 S ATOM 0 H CYS A 4 11.060 -4.033 -1.965 1.00 0.00 H new ATOM 0 HA CYS A 4 8.954 -5.651 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.999 -4.421 0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.685 -4.590 1.162 1.00 0.00 H new ATOM 55 N ILE A 5 7.354 -3.594 -1.909 1.00 0.00 N ATOM 56 CA ILE A 5 6.596 -2.810 -2.870 1.00 0.00 C ATOM 57 C ILE A 5 6.899 -1.324 -2.691 1.00 0.00 C ATOM 58 O ILE A 5 6.873 -0.802 -1.573 1.00 0.00 O ATOM 59 CB ILE A 5 5.074 -3.060 -2.719 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.742 -4.543 -2.923 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.298 -2.213 -3.710 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.286 -4.884 -2.663 1.00 0.00 C ATOM 0 H ILE A 5 6.794 -3.980 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 5 6.896 -3.121 -3.871 1.00 0.00 H new ATOM 0 HB ILE A 5 4.783 -2.777 -1.707 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.995 -4.826 -3.945 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.370 -5.141 -2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.231 -2.400 -3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.504 -1.158 -3.527 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.601 -2.471 -4.725 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.127 -5.950 -2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.032 -4.634 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.652 -4.314 -3.342 1.00 0.00 H new ATOM 74 N GLU A 6 7.201 -0.658 -3.797 1.00 0.00 N ATOM 75 CA GLU A 6 7.574 0.744 -3.768 1.00 0.00 C ATOM 76 C GLU A 6 6.368 1.629 -3.469 1.00 0.00 C ATOM 77 O GLU A 6 5.213 1.230 -3.641 1.00 0.00 O ATOM 78 CB GLU A 6 8.250 1.160 -5.083 1.00 0.00 C ATOM 79 CG GLU A 6 7.433 0.896 -6.327 1.00 0.00 C ATOM 80 CD GLU A 6 7.675 -0.478 -6.934 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.298 -1.493 -6.310 1.00 0.00 O ATOM 82 OE2 GLU A 6 8.251 -0.551 -8.039 1.00 0.00 O ATOM 0 H GLU A 6 7.194 -1.072 -4.729 1.00 0.00 H new ATOM 0 HA GLU A 6 8.294 0.881 -2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.480 2.224 -5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.199 0.632 -5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.375 0.996 -6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.663 1.658 -7.071 1.00 0.00 H new ATOM 89 N LEU A 7 6.660 2.837 -3.018 1.00 0.00 N ATOM 90 CA LEU A 7 5.652 3.755 -2.512 1.00 0.00 C ATOM 91 C LEU A 7 4.768 4.274 -3.642 1.00 0.00 C ATOM 92 O LEU A 7 5.250 4.902 -4.583 1.00 0.00 O ATOM 93 CB LEU A 7 6.361 4.913 -1.804 1.00 0.00 C ATOM 94 CG LEU A 7 5.633 5.553 -0.619 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.411 6.330 -1.075 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.240 4.495 0.396 1.00 0.00 C ATOM 0 H LEU A 7 7.608 3.211 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 7 5.004 3.232 -1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.329 4.554 -1.453 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.558 5.691 -2.541 1.00 0.00 H new ATOM 0 HG LEU A 7 6.319 6.256 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.917 6.772 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.717 7.120 -1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.720 5.657 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.724 4.967 1.232 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.579 3.767 -0.075 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.135 3.990 0.761 1.00 0.00 H new ATOM 108 N GLY A 8 3.473 4.016 -3.529 1.00 0.00 N ATOM 109 CA GLY A 8 2.534 4.454 -4.545 1.00 0.00 C ATOM 110 C GLY A 8 1.922 3.298 -5.310 1.00 0.00 C ATOM 111 O GLY A 8 0.980 3.483 -6.078 1.00 0.00 O ATOM 0 H GLY A 8 3.053 3.509 -2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.740 5.034 -4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.044 5.118 -5.243 1.00 0.00 H new ATOM 115 N GLU A 9 2.453 2.105 -5.094 1.00 0.00 N ATOM 116 CA GLU A 9 1.967 0.920 -5.779 1.00 0.00 C ATOM 117 C GLU A 9 0.853 0.247 -4.992 1.00 0.00 C ATOM 118 O GLU A 9 0.623 0.560 -3.823 1.00 0.00 O ATOM 119 CB GLU A 9 3.115 -0.058 -5.991 1.00 0.00 C ATOM 120 CG GLU A 9 4.189 0.460 -6.923 1.00 0.00 C ATOM 121 CD GLU A 9 3.726 0.558 -8.359 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.841 -0.445 -9.092 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.236 1.635 -8.760 1.00 0.00 O ATOM 0 H GLU A 9 3.223 1.933 -4.448 1.00 0.00 H new ATOM 0 HA GLU A 9 1.563 1.225 -6.744 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.565 -0.292 -5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.717 -0.991 -6.391 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.514 1.444 -6.584 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.056 -0.198 -6.871 1.00 0.00 H new ATOM 130 N ARG A 10 0.168 -0.680 -5.649 1.00 0.00 N ATOM 131 CA ARG A 10 -0.934 -1.411 -5.041 1.00 0.00 C ATOM 132 C ARG A 10 -0.393 -2.502 -4.128 1.00 0.00 C ATOM 133 O ARG A 10 0.614 -3.140 -4.443 1.00 0.00 O ATOM 134 CB ARG A 10 -1.826 -2.060 -6.113 1.00 0.00 C ATOM 135 CG ARG A 10 -2.663 -1.097 -6.954 1.00 0.00 C ATOM 136 CD ARG A 10 -1.807 -0.199 -7.838 1.00 0.00 C ATOM 137 NE ARG A 10 -0.839 -0.959 -8.625 1.00 0.00 N ATOM 138 CZ ARG A 10 0.349 -0.486 -8.989 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.662 0.782 -8.750 1.00 0.00 N ATOM 140 NH2 ARG A 10 1.211 -1.274 -9.614 1.00 0.00 N ATOM 0 H ARG A 10 0.360 -0.945 -6.615 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.528 -0.701 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.192 -2.641 -6.783 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.499 -2.763 -5.622 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.350 -1.668 -7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.272 -0.478 -6.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.452 0.369 -8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.279 0.524 -7.216 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.089 -1.906 -8.911 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.009 1.394 -8.287 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.574 1.144 -9.030 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.963 -2.243 -9.816 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.123 -0.912 -9.894 1.00 0.00 H new ATOM 154 N CYS A 11 -1.057 -2.720 -3.011 1.00 0.00 N ATOM 155 CA CYS A 11 -0.663 -3.775 -2.097 1.00 0.00 C ATOM 156 C CYS A 11 -1.854 -4.663 -1.765 1.00 0.00 C ATOM 157 O CYS A 11 -2.999 -4.210 -1.790 1.00 0.00 O ATOM 158 CB CYS A 11 -0.072 -3.181 -0.816 1.00 0.00 C ATOM 159 SG CYS A 11 -1.168 -2.018 0.067 1.00 0.00 S ATOM 0 H CYS A 11 -1.871 -2.182 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 11 0.100 -4.383 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.188 -3.996 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.855 -2.666 -1.066 1.00 0.00 H new ATOM 164 N PRO A 12 -1.605 -5.956 -1.508 1.00 0.00 N ATOM 165 CA PRO A 12 -2.636 -6.868 -1.016 1.00 0.00 C ATOM 166 C PRO A 12 -2.977 -6.559 0.436 1.00 0.00 C ATOM 167 O PRO A 12 -2.123 -6.075 1.180 1.00 0.00 O ATOM 168 CB PRO A 12 -1.980 -8.248 -1.139 1.00 0.00 C ATOM 169 CG PRO A 12 -0.519 -7.977 -1.046 1.00 0.00 C ATOM 170 CD PRO A 12 -0.306 -6.634 -1.691 1.00 0.00 C ATOM 0 HA PRO A 12 -3.573 -6.792 -1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.311 -8.917 -0.344 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.235 -8.726 -2.085 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.189 -7.968 -0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.055 -8.751 -1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.505 -6.084 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.049 -6.731 -2.746 1.00 0.00 H new ATOM 178 N ASN A 13 -4.221 -6.841 0.824 1.00 0.00 N ATOM 179 CA ASN A 13 -4.701 -6.557 2.174 1.00 0.00 C ATOM 180 C ASN A 13 -3.718 -7.099 3.209 1.00 0.00 C ATOM 181 O ASN A 13 -3.399 -8.287 3.209 1.00 0.00 O ATOM 182 CB ASN A 13 -6.094 -7.176 2.374 1.00 0.00 C ATOM 183 CG ASN A 13 -6.742 -6.814 3.707 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.074 -6.651 4.728 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.060 -6.690 3.707 1.00 0.00 N ATOM 0 H ASN A 13 -4.919 -7.269 0.216 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.776 -5.478 2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.746 -6.851 1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.013 -8.261 2.302 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.550 -6.453 4.570 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.586 -6.831 2.844 1.00 0.00 H new ATOM 192 N PRO A 14 -3.216 -6.208 4.089 1.00 0.00 N ATOM 193 CA PRO A 14 -2.162 -6.520 5.063 1.00 0.00 C ATOM 194 C PRO A 14 -2.441 -7.763 5.906 1.00 0.00 C ATOM 195 O PRO A 14 -1.508 -8.439 6.339 1.00 0.00 O ATOM 196 CB PRO A 14 -2.095 -5.270 5.955 1.00 0.00 C ATOM 197 CG PRO A 14 -3.300 -4.463 5.613 1.00 0.00 C ATOM 198 CD PRO A 14 -3.631 -4.800 4.192 1.00 0.00 C ATOM 0 HA PRO A 14 -1.228 -6.751 4.552 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.093 -5.542 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.181 -4.706 5.770 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.132 -4.703 6.275 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.101 -3.397 5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.693 -4.675 3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.091 -4.166 3.489 1.00 0.00 H new ATOM 206 N ARG A 15 -3.715 -8.074 6.123 1.00 0.00 N ATOM 207 CA ARG A 15 -4.085 -9.247 6.910 1.00 0.00 C ATOM 208 C ARG A 15 -3.754 -10.537 6.154 1.00 0.00 C ATOM 209 O ARG A 15 -3.664 -11.614 6.748 1.00 0.00 O ATOM 210 CB ARG A 15 -5.574 -9.216 7.274 1.00 0.00 C ATOM 211 CG ARG A 15 -6.508 -9.468 6.097 1.00 0.00 C ATOM 212 CD ARG A 15 -7.972 -9.566 6.529 1.00 0.00 C ATOM 213 NE ARG A 15 -8.179 -10.595 7.547 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.341 -10.808 8.167 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.411 -10.093 7.848 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.435 -11.741 9.103 1.00 0.00 N ATOM 0 H ARG A 15 -4.505 -7.535 5.768 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.504 -9.225 7.832 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.765 -9.965 8.042 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.810 -8.245 7.710 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.399 -8.663 5.370 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.217 -10.391 5.596 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.300 -8.602 6.917 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.592 -9.787 5.660 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.387 -11.186 7.798 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.348 -9.376 7.125 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.297 -10.260 8.325 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.618 -12.299 9.351 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.325 -11.902 9.575 1.00 0.00 H new ATOM 230 N GLU A 16 -3.571 -10.422 4.843 1.00 0.00 N ATOM 231 CA GLU A 16 -3.220 -11.570 4.015 1.00 0.00 C ATOM 232 C GLU A 16 -1.704 -11.668 3.857 1.00 0.00 C ATOM 233 O GLU A 16 -1.189 -12.657 3.332 1.00 0.00 O ATOM 234 CB GLU A 16 -3.874 -11.473 2.629 1.00 0.00 C ATOM 235 CG GLU A 16 -5.387 -11.356 2.660 1.00 0.00 C ATOM 236 CD GLU A 16 -6.057 -12.528 3.346 1.00 0.00 C ATOM 237 OE1 GLU A 16 -6.078 -13.630 2.759 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.579 -12.348 4.465 1.00 0.00 O ATOM 0 H GLU A 16 -3.660 -9.545 4.331 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.591 -12.465 4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.465 -10.608 2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.601 -12.354 2.049 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.664 -10.435 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.761 -11.277 1.639 1.00 0.00 H new ATOM 245 N GLY A 17 -0.994 -10.644 4.319 1.00 0.00 N ATOM 246 CA GLY A 17 0.448 -10.614 4.174 1.00 0.00 C ATOM 247 C GLY A 17 0.895 -9.643 3.096 1.00 0.00 C ATOM 248 O GLY A 17 1.083 -10.031 1.941 1.00 0.00 O ATOM 0 H GLY A 17 -1.393 -9.833 4.792 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.901 -10.333 5.125 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.808 -11.614 3.932 1.00 0.00 H new ATOM 252 N ASP A 18 1.060 -8.381 3.465 1.00 0.00 N ATOM 253 CA ASP A 18 1.462 -7.348 2.515 1.00 0.00 C ATOM 254 C ASP A 18 2.981 -7.223 2.452 1.00 0.00 C ATOM 255 O ASP A 18 3.675 -7.425 3.448 1.00 0.00 O ATOM 256 CB ASP A 18 0.852 -5.994 2.898 1.00 0.00 C ATOM 257 CG ASP A 18 1.375 -5.470 4.221 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.001 -6.022 5.278 1.00 0.00 O ATOM 259 OD2 ASP A 18 2.170 -4.505 4.211 1.00 0.00 O ATOM 0 H ASP A 18 0.922 -8.045 4.418 1.00 0.00 H new ATOM 0 HA ASP A 18 1.093 -7.642 1.532 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.067 -5.268 2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.232 -6.091 2.953 1.00 0.00 H new ATOM 264 N TRP A 19 3.488 -6.895 1.272 1.00 0.00 N ATOM 265 CA TRP A 19 4.915 -6.675 1.075 1.00 0.00 C ATOM 266 C TRP A 19 5.167 -5.183 0.890 1.00 0.00 C ATOM 267 O TRP A 19 6.034 -4.771 0.134 1.00 0.00 O ATOM 268 CB TRP A 19 5.402 -7.439 -0.162 1.00 0.00 C ATOM 269 CG TRP A 19 4.886 -8.846 -0.242 1.00 0.00 C ATOM 270 CD1 TRP A 19 3.949 -9.326 -1.111 1.00 0.00 C ATOM 271 CD2 TRP A 19 5.271 -9.949 0.585 1.00 0.00 C ATOM 272 NE1 TRP A 19 3.733 -10.660 -0.881 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.531 -11.067 0.156 1.00 0.00 C ATOM 274 CE3 TRP A 19 6.169 -10.100 1.644 1.00 0.00 C ATOM 275 CZ2 TRP A 19 4.664 -12.320 0.750 1.00 0.00 C ATOM 276 CZ3 TRP A 19 6.302 -11.344 2.233 1.00 0.00 C ATOM 277 CH2 TRP A 19 5.553 -12.439 1.783 1.00 0.00 C ATOM 0 H TRP A 19 2.927 -6.774 0.429 1.00 0.00 H new ATOM 0 HA TRP A 19 5.460 -7.037 1.946 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.096 -6.897 -1.057 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.492 -7.460 -0.160 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.451 -8.740 -1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.084 -11.253 -1.398 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.749 -9.260 1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 4.087 -13.166 0.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.994 -11.473 3.052 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.680 -13.398 2.262 1.00 0.00 H new ATOM 288 N CYS A 20 4.395 -4.389 1.607 1.00 0.00 N ATOM 289 CA CYS A 20 4.348 -2.936 1.439 1.00 0.00 C ATOM 290 C CYS A 20 5.590 -2.201 1.919 1.00 0.00 C ATOM 291 O CYS A 20 5.763 -1.037 1.560 1.00 0.00 O ATOM 292 CB CYS A 20 3.141 -2.346 2.147 1.00 0.00 C ATOM 293 SG CYS A 20 1.942 -1.573 1.025 1.00 0.00 S ATOM 0 H CYS A 20 3.770 -4.734 2.336 1.00 0.00 H new ATOM 0 HA CYS A 20 4.283 -2.790 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.642 -3.133 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.481 -1.603 2.868 1.00 0.00 H new ATOM 298 N CYS A 21 6.511 -2.922 2.557 1.00 0.00 N ATOM 299 CA CYS A 21 7.294 -2.517 3.769 1.00 0.00 C ATOM 300 C CYS A 21 7.358 -1.006 4.123 1.00 0.00 C ATOM 301 O CYS A 21 8.332 -0.533 4.713 1.00 0.00 O ATOM 302 CB CYS A 21 8.730 -3.048 3.629 1.00 0.00 C ATOM 303 SG CYS A 21 9.833 -2.058 2.550 1.00 0.00 S ATOM 0 H CYS A 21 6.760 -3.859 2.241 1.00 0.00 H new ATOM 0 HA CYS A 21 6.737 -2.957 4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.177 -3.105 4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.687 -4.065 3.240 1.00 0.00 H new ATOM 308 N HIS A 22 6.315 -0.276 3.779 1.00 0.00 N ATOM 309 CA HIS A 22 6.007 1.010 4.378 1.00 0.00 C ATOM 310 C HIS A 22 4.763 0.822 5.244 1.00 0.00 C ATOM 311 O HIS A 22 4.863 0.438 6.411 1.00 0.00 O ATOM 312 CB HIS A 22 5.753 2.087 3.315 1.00 0.00 C ATOM 313 CG HIS A 22 6.927 2.398 2.442 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.166 1.756 1.244 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.897 3.332 2.566 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.229 2.287 0.670 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.693 3.244 1.452 1.00 0.00 N ATOM 0 H HIS A 22 5.647 -0.563 3.064 1.00 0.00 H new ATOM 0 HA HIS A 22 6.855 1.349 4.973 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.924 1.766 2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.437 3.003 3.815 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.609 0.992 0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.022 4.020 3.389 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.649 1.989 -0.279 1.00 0.00 H new ATOM 326 N LYS A 23 3.587 1.051 4.658 1.00 0.00 N ATOM 327 CA LYS A 23 2.332 0.652 5.274 1.00 0.00 C ATOM 328 C LYS A 23 1.270 0.437 4.200 1.00 0.00 C ATOM 329 O LYS A 23 1.072 1.290 3.336 1.00 0.00 O ATOM 330 CB LYS A 23 1.865 1.707 6.279 1.00 0.00 C ATOM 331 CG LYS A 23 0.783 1.212 7.227 1.00 0.00 C ATOM 332 CD LYS A 23 0.379 2.290 8.224 1.00 0.00 C ATOM 333 CE LYS A 23 -0.497 1.737 9.344 1.00 0.00 C ATOM 334 NZ LYS A 23 -1.720 1.068 8.826 1.00 0.00 N ATOM 0 H LYS A 23 3.483 1.513 3.754 1.00 0.00 H new ATOM 0 HA LYS A 23 2.489 -0.284 5.810 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.721 2.044 6.863 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.490 2.574 5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.090 0.900 6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.142 0.334 7.764 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.274 2.740 8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.158 3.083 7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.080 1.027 9.936 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.785 2.549 10.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.292 0.724 9.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.277 1.746 8.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.448 0.265 8.223 1.00 0.00 H new ATOM 348 N CYS A 24 0.606 -0.709 4.241 1.00 0.00 N ATOM 349 CA CYS A 24 -0.448 -1.012 3.282 1.00 0.00 C ATOM 350 C CYS A 24 -1.775 -0.505 3.816 1.00 0.00 C ATOM 351 O CYS A 24 -2.367 -1.105 4.715 1.00 0.00 O ATOM 352 CB CYS A 24 -0.522 -2.519 3.022 1.00 0.00 C ATOM 353 SG CYS A 24 -1.730 -3.018 1.745 1.00 0.00 S ATOM 0 H CYS A 24 0.778 -1.444 4.927 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.224 -0.515 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.466 -2.871 2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.772 -3.023 3.956 1.00 0.00 H new ATOM 358 N VAL A 25 -2.226 0.614 3.280 1.00 0.00 N ATOM 359 CA VAL A 25 -3.436 1.249 3.763 1.00 0.00 C ATOM 360 C VAL A 25 -4.516 1.250 2.692 1.00 0.00 C ATOM 361 O VAL A 25 -4.222 1.314 1.495 1.00 0.00 O ATOM 362 CB VAL A 25 -3.170 2.696 4.228 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.242 2.708 5.429 1.00 0.00 C ATOM 364 CG2 VAL A 25 -2.595 3.530 3.100 1.00 0.00 C ATOM 0 H VAL A 25 -1.771 1.102 2.509 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.781 0.668 4.618 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.122 3.138 4.524 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.066 3.737 5.743 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.699 2.152 6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.293 2.243 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.416 4.546 3.453 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.655 3.091 2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.300 3.553 2.269 1.00 0.00 H new ATOM 374 N PRO A 26 -5.783 1.160 3.110 1.00 0.00 N ATOM 375 CA PRO A 26 -6.909 1.178 2.193 1.00 0.00 C ATOM 376 C PRO A 26 -7.184 2.574 1.659 1.00 0.00 C ATOM 377 O PRO A 26 -7.480 3.502 2.415 1.00 0.00 O ATOM 378 CB PRO A 26 -8.083 0.684 3.036 1.00 0.00 C ATOM 379 CG PRO A 26 -7.710 0.963 4.451 1.00 0.00 C ATOM 380 CD PRO A 26 -6.204 1.029 4.514 1.00 0.00 C ATOM 0 HA PRO A 26 -6.725 0.562 1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.004 1.200 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.256 -0.381 2.880 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.150 1.902 4.786 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.088 0.181 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.868 1.878 5.110 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.786 0.133 4.972 1.00 0.00 H new ATOM 388 N GLU A 27 -7.089 2.708 0.354 1.00 0.00 N ATOM 389 CA GLU A 27 -7.355 3.965 -0.316 1.00 0.00 C ATOM 390 C GLU A 27 -8.638 3.815 -1.116 1.00 0.00 C ATOM 391 O GLU A 27 -8.607 3.676 -2.341 1.00 0.00 O ATOM 392 CB GLU A 27 -6.208 4.325 -1.261 1.00 0.00 C ATOM 393 CG GLU A 27 -4.850 4.449 -0.595 1.00 0.00 C ATOM 394 CD GLU A 27 -4.668 5.750 0.152 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.313 5.944 1.201 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.860 6.587 -0.304 1.00 0.00 O ATOM 0 H GLU A 27 -6.825 1.949 -0.274 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.452 4.759 0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.147 3.566 -2.041 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.444 5.269 -1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.715 3.618 0.098 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.072 4.361 -1.353 1.00 0.00 H new ATOM 403 N GLY A 28 -9.764 3.820 -0.427 1.00 0.00 N ATOM 404 CA GLY A 28 -11.025 3.625 -1.102 1.00 0.00 C ATOM 405 C GLY A 28 -11.277 2.169 -1.433 1.00 0.00 C ATOM 406 O GLY A 28 -11.496 1.347 -0.542 1.00 0.00 O ATOM 0 H GLY A 28 -9.828 3.955 0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.833 3.998 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.038 4.212 -2.020 1.00 0.00 H new ATOM 410 N LYS A 29 -11.232 1.852 -2.718 1.00 0.00 N ATOM 411 CA LYS A 29 -11.556 0.513 -3.194 1.00 0.00 C ATOM 412 C LYS A 29 -10.338 -0.410 -3.195 1.00 0.00 C ATOM 413 O LYS A 29 -10.480 -1.631 -3.282 1.00 0.00 O ATOM 414 CB LYS A 29 -12.152 0.587 -4.604 1.00 0.00 C ATOM 415 CG LYS A 29 -11.370 1.481 -5.549 1.00 0.00 C ATOM 416 CD LYS A 29 -11.960 1.470 -6.947 1.00 0.00 C ATOM 417 CE LYS A 29 -11.191 2.382 -7.897 1.00 0.00 C ATOM 418 NZ LYS A 29 -11.246 3.807 -7.473 1.00 0.00 N ATOM 0 H LYS A 29 -10.973 2.508 -3.455 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.288 0.092 -2.505 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.198 -0.418 -5.023 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.177 0.952 -4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.364 2.501 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.332 1.149 -5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.953 0.452 -7.336 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.002 1.787 -6.904 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.151 2.059 -7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.602 2.287 -8.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.876 4.410 -8.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.231 4.071 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.670 3.937 -6.617 1.00 0.00 H new ATOM 432 N ARG A 30 -9.148 0.164 -3.100 1.00 0.00 N ATOM 433 CA ARG A 30 -7.921 -0.615 -3.169 1.00 0.00 C ATOM 434 C ARG A 30 -7.039 -0.367 -1.956 1.00 0.00 C ATOM 435 O ARG A 30 -7.384 0.410 -1.069 1.00 0.00 O ATOM 436 CB ARG A 30 -7.133 -0.247 -4.424 1.00 0.00 C ATOM 437 CG ARG A 30 -7.841 -0.548 -5.729 1.00 0.00 C ATOM 438 CD ARG A 30 -7.066 0.024 -6.913 1.00 0.00 C ATOM 439 NE ARG A 30 -7.706 -0.254 -8.193 1.00 0.00 N ATOM 440 CZ ARG A 30 -7.340 0.325 -9.336 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.356 1.220 -9.343 1.00 0.00 N ATOM 442 NH2 ARG A 30 -7.953 0.011 -10.469 1.00 0.00 N ATOM 0 H ARG A 30 -9.006 1.166 -2.975 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.204 -1.667 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.900 0.817 -4.390 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.184 -0.782 -4.410 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.951 -1.626 -5.848 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.846 -0.126 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.965 1.102 -6.789 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.059 -0.392 -6.917 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.473 -0.926 -8.215 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.882 1.463 -8.473 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.076 1.663 -10.218 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.707 -0.676 -10.467 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.670 0.456 -11.342 1.00 0.00 H new ATOM 456 N PHE A 31 -5.907 -1.047 -1.932 1.00 0.00 N ATOM 457 CA PHE A 31 -4.868 -0.811 -0.945 1.00 0.00 C ATOM 458 C PHE A 31 -3.604 -0.344 -1.652 1.00 0.00 C ATOM 459 O PHE A 31 -3.300 -0.799 -2.758 1.00 0.00 O ATOM 460 CB PHE A 31 -4.566 -2.080 -0.143 1.00 0.00 C ATOM 461 CG PHE A 31 -5.683 -2.536 0.752 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.703 -3.334 0.261 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.704 -2.174 2.089 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.724 -3.761 1.089 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.723 -2.596 2.920 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.734 -3.390 2.418 1.00 0.00 C ATOM 0 H PHE A 31 -5.681 -1.783 -2.601 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.217 -0.046 -0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.324 -2.884 -0.838 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.678 -1.907 0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.701 -3.625 -0.779 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.914 -1.554 2.486 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.513 -4.385 0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.729 -2.305 3.960 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.533 -3.721 3.065 1.00 0.00 H new ATOM 476 N TYR A 32 -2.876 0.563 -1.025 1.00 0.00 N ATOM 477 CA TYR A 32 -1.656 1.101 -1.608 1.00 0.00 C ATOM 478 C TYR A 32 -0.576 1.237 -0.556 1.00 0.00 C ATOM 479 O TYR A 32 -0.862 1.477 0.620 1.00 0.00 O ATOM 480 CB TYR A 32 -1.901 2.473 -2.233 1.00 0.00 C ATOM 481 CG TYR A 32 -2.686 2.451 -3.522 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.067 2.533 -3.511 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.045 2.366 -4.747 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.794 2.528 -4.684 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.761 2.359 -5.925 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.135 2.440 -5.891 1.00 0.00 C ATOM 487 OH TYR A 32 -4.851 2.429 -7.066 1.00 0.00 O ATOM 0 H TYR A 32 -3.108 0.945 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.334 0.404 -2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.431 3.096 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.938 2.949 -2.419 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.586 2.602 -2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.967 2.304 -4.780 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.872 2.593 -4.656 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.246 2.290 -6.872 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.234 2.364 -7.825 1.00 0.00 H new ATOM 497 N CYS A 33 0.662 1.084 -0.987 1.00 0.00 N ATOM 498 CA CYS A 33 1.795 1.302 -0.116 1.00 0.00 C ATOM 499 C CYS A 33 2.010 2.788 0.075 1.00 0.00 C ATOM 500 O CYS A 33 2.508 3.477 -0.817 1.00 0.00 O ATOM 501 CB CYS A 33 3.055 0.650 -0.685 1.00 0.00 C ATOM 502 SG CYS A 33 3.009 -1.168 -0.653 1.00 0.00 S ATOM 0 H CYS A 33 0.906 0.809 -1.938 1.00 0.00 H new ATOM 0 HA CYS A 33 1.587 0.842 0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.195 0.984 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.920 0.994 -0.118 1.00 0.00 H new ATOM 507 N ARG A 34 1.608 3.273 1.232 1.00 0.00 N ATOM 508 CA ARG A 34 1.742 4.678 1.564 1.00 0.00 C ATOM 509 C ARG A 34 2.743 4.838 2.690 1.00 0.00 C ATOM 510 O ARG A 34 3.030 3.883 3.415 1.00 0.00 O ATOM 511 CB ARG A 34 0.397 5.264 1.992 1.00 0.00 C ATOM 512 CG ARG A 34 -0.664 5.274 0.902 1.00 0.00 C ATOM 513 CD ARG A 34 -0.247 6.112 -0.298 1.00 0.00 C ATOM 514 NE ARG A 34 -1.334 6.246 -1.271 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.150 6.484 -2.568 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.075 6.660 -3.046 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.194 6.569 -3.380 1.00 0.00 N ATOM 0 H ARG A 34 1.181 2.708 1.966 1.00 0.00 H new ATOM 0 HA ARG A 34 2.089 5.212 0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.021 4.694 2.842 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.554 6.286 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.860 4.252 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.597 5.664 1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.063 7.101 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.617 5.654 -0.779 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.292 6.151 -0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.879 6.613 -2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.213 6.842 -4.040 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.138 6.452 -3.011 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.054 6.751 -4.374 1.00 0.00 H new ATOM 531 N ASP A 35 3.286 6.030 2.819 1.00 0.00 N ATOM 532 CA ASP A 35 4.203 6.325 3.900 1.00 0.00 C ATOM 533 C ASP A 35 3.427 6.939 5.049 1.00 0.00 C ATOM 534 O ASP A 35 3.248 8.157 5.122 1.00 0.00 O ATOM 535 CB ASP A 35 5.314 7.264 3.434 1.00 0.00 C ATOM 536 CG ASP A 35 6.332 7.535 4.527 1.00 0.00 C ATOM 537 OD1 ASP A 35 7.250 6.705 4.714 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.228 8.579 5.201 1.00 0.00 O ATOM 0 H ASP A 35 3.108 6.811 2.188 1.00 0.00 H new ATOM 0 HA ASP A 35 4.676 5.401 4.233 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.817 6.828 2.571 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.877 8.207 3.105 1.00 0.00 H new ATOM 543 N GLN A 36 2.931 6.082 5.915 1.00 0.00 N ATOM 544 CA GLN A 36 2.130 6.509 7.040 1.00 0.00 C ATOM 545 C GLN A 36 2.893 6.255 8.329 1.00 0.00 C ATOM 546 O GLN A 36 3.237 7.232 9.020 1.00 0.00 O ATOM 547 CB GLN A 36 0.788 5.769 7.047 1.00 0.00 C ATOM 548 CG GLN A 36 -0.171 6.248 8.123 1.00 0.00 C ATOM 549 CD GLN A 36 -0.599 7.691 7.924 1.00 0.00 C ATOM 550 OE1 GLN A 36 0.032 8.616 8.436 1.00 0.00 O ATOM 551 NE2 GLN A 36 -1.664 7.897 7.166 1.00 0.00 N ATOM 552 OXT GLN A 36 3.187 5.081 8.620 1.00 0.00 O ATOM 0 H GLN A 36 3.071 5.073 5.859 1.00 0.00 H new ATOM 0 HA GLN A 36 1.926 7.576 6.956 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.314 5.887 6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.972 4.704 7.186 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.054 5.609 8.128 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.303 6.145 9.099 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.161 7.105 6.759 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.988 8.848 6.989 1.00 0.00 H new TER 561 GLN A 36