USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0816 X(o=-0.082,f=-0.026) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.435 F(o=-1.4,f=-0.44) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00674 USER MOD Single : A 15 GLN : amide:sc=-0.00726 K(o=-0.0073,f=-0.68) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.2 K(o=-2.2,f=-3) USER MOD Single : A 28 ASN : amide:sc= -0.28 K(o=-0.28,f=-13!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 32 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.69) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.072 -16.049 4.012 1.00 0.00 N ATOM 2 CA GLY A 1 -0.279 -14.831 3.689 1.00 0.00 C ATOM 3 C GLY A 1 -1.066 -13.553 3.900 1.00 0.00 C ATOM 4 O GLY A 1 -2.259 -13.495 3.601 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.489 -16.895 3.851 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.368 -16.016 5.008 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.913 -16.087 3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.616 -14.809 4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.053 -14.882 2.652 1.00 0.00 H new ATOM 10 N SER A 2 -0.399 -12.527 4.418 1.00 0.00 N ATOM 11 CA SER A 2 -1.045 -11.244 4.670 1.00 0.00 C ATOM 12 C SER A 2 -0.760 -10.258 3.541 1.00 0.00 C ATOM 13 O SER A 2 0.217 -10.404 2.807 1.00 0.00 O ATOM 14 CB SER A 2 -0.570 -10.663 6.002 1.00 0.00 C ATOM 15 OG SER A 2 -1.169 -11.336 7.096 1.00 0.00 O ATOM 0 H SER A 2 0.588 -12.559 4.671 1.00 0.00 H new ATOM 0 HA SER A 2 -2.121 -11.412 4.717 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.515 -10.744 6.071 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.814 -9.602 6.047 1.00 0.00 H new ATOM 0 HG SER A 2 -0.847 -10.946 7.936 1.00 0.00 H new ATOM 21 N CYS A 3 -1.618 -9.251 3.414 1.00 0.00 N ATOM 22 CA CYS A 3 -1.461 -8.237 2.382 1.00 0.00 C ATOM 23 C CYS A 3 -2.080 -6.918 2.831 1.00 0.00 C ATOM 24 O CYS A 3 -2.815 -6.871 3.817 1.00 0.00 O ATOM 25 CB CYS A 3 -2.105 -8.698 1.070 1.00 0.00 C ATOM 26 SG CYS A 3 -3.887 -9.069 1.194 1.00 0.00 S ATOM 0 H CYS A 3 -2.431 -9.117 4.016 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.395 -8.086 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.959 -7.924 0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.585 -9.589 0.717 1.00 0.00 H new ATOM 31 N VAL A 4 -1.781 -5.853 2.100 1.00 0.00 N ATOM 32 CA VAL A 4 -2.307 -4.537 2.416 1.00 0.00 C ATOM 33 C VAL A 4 -3.657 -4.316 1.728 1.00 0.00 C ATOM 34 O VAL A 4 -3.784 -4.553 0.532 1.00 0.00 O ATOM 35 CB VAL A 4 -1.317 -3.445 1.974 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.862 -2.057 2.271 1.00 0.00 C ATOM 37 CG2 VAL A 4 0.026 -3.657 2.650 1.00 0.00 C ATOM 0 H VAL A 4 -1.174 -5.878 1.281 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.447 -4.478 3.495 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.181 -3.519 0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.141 -1.306 1.948 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.801 -1.913 1.736 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.036 -1.956 3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.720 -2.880 2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.100 -3.610 3.732 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.423 -4.634 2.373 1.00 0.00 H new ATOM 47 N PRO A 5 -4.688 -3.852 2.460 1.00 0.00 N ATOM 48 CA PRO A 5 -6.004 -3.612 1.867 1.00 0.00 C ATOM 49 C PRO A 5 -5.975 -2.466 0.862 1.00 0.00 C ATOM 50 O PRO A 5 -5.366 -1.418 1.106 1.00 0.00 O ATOM 51 CB PRO A 5 -6.899 -3.255 3.065 1.00 0.00 C ATOM 52 CG PRO A 5 -6.111 -3.618 4.281 1.00 0.00 C ATOM 53 CD PRO A 5 -4.666 -3.515 3.891 1.00 0.00 C ATOM 0 HA PRO A 5 -6.360 -4.480 1.311 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.150 -2.194 3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.839 -3.805 3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.340 -2.946 5.108 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.353 -4.627 4.615 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.271 -2.514 4.064 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.044 -4.206 4.459 1.00 0.00 H new ATOM 61 N VAL A 6 -6.647 -2.657 -0.269 1.00 0.00 N ATOM 62 CA VAL A 6 -6.700 -1.636 -1.297 1.00 0.00 C ATOM 63 C VAL A 6 -7.284 -0.356 -0.728 1.00 0.00 C ATOM 64 O VAL A 6 -8.082 -0.390 0.208 1.00 0.00 O ATOM 65 CB VAL A 6 -7.519 -2.109 -2.513 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.610 -1.023 -3.575 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.895 -3.364 -3.091 1.00 0.00 C ATOM 0 H VAL A 6 -7.160 -3.510 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.683 -1.442 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.533 -2.330 -2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.194 -1.388 -4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.093 -0.142 -3.154 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.608 -0.760 -3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.476 -3.696 -3.951 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.873 -3.151 -3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.887 -4.148 -2.334 1.00 0.00 H new ATOM 77 N ASP A 7 -6.847 0.769 -1.275 1.00 0.00 N ATOM 78 CA ASP A 7 -7.277 2.075 -0.815 1.00 0.00 C ATOM 79 C ASP A 7 -6.633 2.415 0.532 1.00 0.00 C ATOM 80 O ASP A 7 -6.952 3.444 1.127 1.00 0.00 O ATOM 81 CB ASP A 7 -8.802 2.147 -0.712 1.00 0.00 C ATOM 82 CG ASP A 7 -9.491 1.664 -1.973 1.00 0.00 C ATOM 83 OD1 ASP A 7 -8.992 1.968 -3.075 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.530 0.982 -1.856 1.00 0.00 O ATOM 0 H ASP A 7 -6.184 0.799 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.951 2.812 -1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.135 1.545 0.134 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.101 3.175 -0.509 1.00 0.00 H new ATOM 89 N GLN A 8 -5.711 1.562 1.011 1.00 0.00 N ATOM 90 CA GLN A 8 -5.038 1.817 2.272 1.00 0.00 C ATOM 91 C GLN A 8 -3.546 2.041 2.042 1.00 0.00 C ATOM 92 O GLN A 8 -2.991 1.580 1.045 1.00 0.00 O ATOM 93 CB GLN A 8 -5.252 0.660 3.248 1.00 0.00 C ATOM 94 CG GLN A 8 -6.705 0.236 3.378 1.00 0.00 C ATOM 95 CD GLN A 8 -7.611 1.382 3.781 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.397 2.027 4.807 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.635 1.640 2.974 1.00 0.00 N ATOM 0 H GLN A 8 -5.425 0.703 0.542 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.467 2.719 2.709 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.660 -0.195 2.920 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.877 0.950 4.230 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.046 -0.176 2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.783 -0.561 4.117 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.775 1.080 2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.281 2.398 3.196 1.00 0.00 H new ATOM 106 N PRO A 9 -2.869 2.766 2.953 1.00 0.00 N ATOM 107 CA PRO A 9 -1.441 3.049 2.815 1.00 0.00 C ATOM 108 C PRO A 9 -0.569 1.807 2.918 1.00 0.00 C ATOM 109 O PRO A 9 -0.822 0.914 3.727 1.00 0.00 O ATOM 110 CB PRO A 9 -1.136 4.006 3.965 1.00 0.00 C ATOM 111 CG PRO A 9 -2.231 3.793 4.955 1.00 0.00 C ATOM 112 CD PRO A 9 -3.441 3.376 4.170 1.00 0.00 C ATOM 0 HA PRO A 9 -1.222 3.461 1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.161 3.794 4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.113 5.040 3.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.955 3.026 5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.429 4.706 5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.054 2.666 4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.077 4.228 3.931 1.00 0.00 H new ATOM 120 N CYS A 10 0.467 1.777 2.094 1.00 0.00 N ATOM 121 CA CYS A 10 1.410 0.667 2.074 1.00 0.00 C ATOM 122 C CYS A 10 2.841 1.182 2.170 1.00 0.00 C ATOM 123 O CYS A 10 3.073 2.385 2.289 1.00 0.00 O ATOM 124 CB CYS A 10 1.238 -0.158 0.798 1.00 0.00 C ATOM 125 SG CYS A 10 1.105 0.841 -0.720 1.00 0.00 S ATOM 0 H CYS A 10 0.678 2.516 1.424 1.00 0.00 H new ATOM 0 HA CYS A 10 1.206 0.030 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.085 -0.837 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.344 -0.774 0.894 1.00 0.00 H new ATOM 130 N SER A 11 3.794 0.264 2.116 1.00 0.00 N ATOM 131 CA SER A 11 5.207 0.620 2.195 1.00 0.00 C ATOM 132 C SER A 11 6.043 -0.265 1.276 1.00 0.00 C ATOM 133 O SER A 11 5.599 -1.334 0.855 1.00 0.00 O ATOM 134 CB SER A 11 5.705 0.496 3.636 1.00 0.00 C ATOM 135 OG SER A 11 6.822 1.339 3.863 1.00 0.00 O ATOM 0 H SER A 11 3.616 -0.736 2.018 1.00 0.00 H new ATOM 0 HA SER A 11 5.315 1.654 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.902 0.757 4.325 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.978 -0.539 3.842 1.00 0.00 H new ATOM 0 HG SER A 11 7.121 1.243 4.791 1.00 0.00 H new ATOM 141 N LEU A 12 7.253 0.189 0.967 1.00 0.00 N ATOM 142 CA LEU A 12 8.152 -0.564 0.095 1.00 0.00 C ATOM 143 C LEU A 12 8.823 -1.721 0.838 1.00 0.00 C ATOM 144 O LEU A 12 9.378 -2.625 0.212 1.00 0.00 O ATOM 145 CB LEU A 12 9.217 0.355 -0.514 1.00 0.00 C ATOM 146 CG LEU A 12 9.836 1.382 0.440 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.347 0.709 1.703 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.961 2.132 -0.254 1.00 0.00 C ATOM 0 H LEU A 12 7.635 1.072 1.306 1.00 0.00 H new ATOM 0 HA LEU A 12 7.545 -0.984 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.017 -0.265 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.772 0.889 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 12 9.062 2.095 0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.782 1.459 2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.520 0.213 2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.106 -0.028 1.441 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.393 2.859 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.731 1.426 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.568 2.650 -1.129 1.00 0.00 H new ATOM 160 N ASN A 13 8.775 -1.697 2.169 1.00 0.00 N ATOM 161 CA ASN A 13 9.384 -2.750 2.974 1.00 0.00 C ATOM 162 C ASN A 13 8.329 -3.634 3.646 1.00 0.00 C ATOM 163 O ASN A 13 8.658 -4.447 4.510 1.00 0.00 O ATOM 164 CB ASN A 13 10.299 -2.139 4.036 1.00 0.00 C ATOM 165 CG ASN A 13 11.685 -1.836 3.504 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.120 -0.591 3.658 1.00 0.00 O flip ATOM 167 ND2 ASN A 13 12.358 -2.711 2.958 1.00 0.00 N flip ATOM 0 H ASN A 13 8.321 -0.961 2.710 1.00 0.00 H new ATOM 0 HA ASN A 13 9.970 -3.378 2.303 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.849 -1.220 4.413 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.379 -2.824 4.880 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.985 -3.655 2.861 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.289 -2.491 2.603 1.00 0.00 H new ATOM 174 N THR A 14 7.063 -3.478 3.254 1.00 0.00 N ATOM 175 CA THR A 14 5.986 -4.269 3.833 1.00 0.00 C ATOM 176 C THR A 14 5.437 -5.267 2.818 1.00 0.00 C ATOM 177 O THR A 14 5.949 -5.382 1.704 1.00 0.00 O ATOM 178 CB THR A 14 4.863 -3.356 4.325 1.00 0.00 C ATOM 179 OG1 THR A 14 4.309 -2.618 3.250 1.00 0.00 O ATOM 180 CG2 THR A 14 5.315 -2.365 5.376 1.00 0.00 C ATOM 0 H THR A 14 6.764 -2.813 2.541 1.00 0.00 H new ATOM 0 HA THR A 14 6.391 -4.824 4.679 1.00 0.00 H new ATOM 0 HB THR A 14 4.124 -4.022 4.770 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.591 -2.041 3.585 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.470 -1.748 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.703 -2.903 6.241 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.098 -1.729 4.963 1.00 0.00 H new ATOM 188 N GLN A 15 4.393 -5.985 3.213 1.00 0.00 N ATOM 189 CA GLN A 15 3.767 -6.975 2.348 1.00 0.00 C ATOM 190 C GLN A 15 3.028 -6.300 1.190 1.00 0.00 C ATOM 191 O GLN A 15 2.642 -5.135 1.292 1.00 0.00 O ATOM 192 CB GLN A 15 2.793 -7.830 3.160 1.00 0.00 C ATOM 193 CG GLN A 15 3.455 -8.597 4.291 1.00 0.00 C ATOM 194 CD GLN A 15 4.336 -9.726 3.793 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.991 -10.424 2.840 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.483 -9.912 4.438 1.00 0.00 N ATOM 0 H GLN A 15 3.960 -5.899 4.133 1.00 0.00 H new ATOM 0 HA GLN A 15 4.548 -7.611 1.931 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.016 -7.187 3.574 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.300 -8.537 2.493 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.054 -7.910 4.889 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.686 -9.004 4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.730 -9.310 5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.116 -10.657 4.148 1.00 0.00 H new ATOM 205 N PRO A 16 2.814 -7.020 0.069 1.00 0.00 N ATOM 206 CA PRO A 16 2.111 -6.467 -1.094 1.00 0.00 C ATOM 207 C PRO A 16 0.670 -6.100 -0.762 1.00 0.00 C ATOM 208 O PRO A 16 0.223 -6.274 0.371 1.00 0.00 O ATOM 209 CB PRO A 16 2.154 -7.601 -2.124 1.00 0.00 C ATOM 210 CG PRO A 16 2.381 -8.838 -1.325 1.00 0.00 C ATOM 211 CD PRO A 16 3.226 -8.420 -0.156 1.00 0.00 C ATOM 0 HA PRO A 16 2.572 -5.546 -1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.222 -7.659 -2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.954 -7.446 -2.848 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.436 -9.267 -0.991 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.885 -9.600 -1.919 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.039 -9.041 0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.290 -8.496 -0.380 1.00 0.00 H new ATOM 219 N CYS A 17 -0.057 -5.592 -1.752 1.00 0.00 N ATOM 220 CA CYS A 17 -1.446 -5.204 -1.552 1.00 0.00 C ATOM 221 C CYS A 17 -2.380 -6.394 -1.742 1.00 0.00 C ATOM 222 O CYS A 17 -1.948 -7.494 -2.087 1.00 0.00 O ATOM 223 CB CYS A 17 -1.836 -4.074 -2.507 1.00 0.00 C ATOM 224 SG CYS A 17 -0.762 -2.605 -2.407 1.00 0.00 S ATOM 0 H CYS A 17 0.293 -5.440 -2.698 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.546 -4.847 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.818 -4.454 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.863 -3.774 -2.297 1.00 0.00 H new ATOM 229 N CYS A 18 -3.663 -6.160 -1.503 1.00 0.00 N ATOM 230 CA CYS A 18 -4.680 -7.194 -1.630 1.00 0.00 C ATOM 231 C CYS A 18 -5.483 -7.010 -2.914 1.00 0.00 C ATOM 232 O CYS A 18 -5.407 -5.967 -3.562 1.00 0.00 O ATOM 233 CB CYS A 18 -5.619 -7.157 -0.421 1.00 0.00 C ATOM 234 SG CYS A 18 -4.771 -7.241 1.189 1.00 0.00 S ATOM 0 H CYS A 18 -4.027 -5.251 -1.217 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.181 -8.162 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.208 -6.241 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.319 -7.989 -0.494 1.00 0.00 H new ATOM 239 N ASP A 19 -6.255 -8.030 -3.274 1.00 0.00 N ATOM 240 CA ASP A 19 -7.079 -7.984 -4.481 1.00 0.00 C ATOM 241 C ASP A 19 -6.238 -7.642 -5.711 1.00 0.00 C ATOM 242 O ASP A 19 -6.721 -7.010 -6.650 1.00 0.00 O ATOM 243 CB ASP A 19 -8.203 -6.960 -4.317 1.00 0.00 C ATOM 244 CG ASP A 19 -9.233 -7.392 -3.292 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.666 -8.563 -3.343 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.605 -6.561 -2.437 1.00 0.00 O ATOM 0 H ASP A 19 -6.329 -8.901 -2.748 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.513 -8.973 -4.628 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.777 -6.002 -4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.693 -6.806 -5.278 1.00 0.00 H new ATOM 251 N ASP A 20 -4.979 -8.066 -5.692 1.00 0.00 N ATOM 252 CA ASP A 20 -4.062 -7.810 -6.798 1.00 0.00 C ATOM 253 C ASP A 20 -3.793 -6.317 -6.954 1.00 0.00 C ATOM 254 O ASP A 20 -3.653 -5.815 -8.070 1.00 0.00 O ATOM 255 CB ASP A 20 -4.620 -8.382 -8.105 1.00 0.00 C ATOM 256 CG ASP A 20 -5.128 -9.802 -7.945 1.00 0.00 C ATOM 257 OD1 ASP A 20 -6.185 -9.987 -7.305 1.00 0.00 O ATOM 258 OD2 ASP A 20 -4.468 -10.729 -8.460 1.00 0.00 O ATOM 0 H ASP A 20 -4.568 -8.591 -4.920 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.119 -8.307 -6.570 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.432 -7.747 -8.459 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.842 -8.361 -8.869 1.00 0.00 H new ATOM 263 N ALA A 21 -3.714 -5.613 -5.830 1.00 0.00 N ATOM 264 CA ALA A 21 -3.451 -4.179 -5.847 1.00 0.00 C ATOM 265 C ALA A 21 -1.961 -3.903 -5.994 1.00 0.00 C ATOM 266 O ALA A 21 -1.147 -4.827 -6.029 1.00 0.00 O ATOM 267 CB ALA A 21 -3.985 -3.520 -4.581 1.00 0.00 C ATOM 0 H ALA A 21 -3.828 -6.011 -4.898 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.967 -3.753 -6.707 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.779 -2.450 -4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.061 -3.680 -4.513 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.498 -3.958 -3.710 1.00 0.00 H new ATOM 273 N THR A 22 -1.609 -2.626 -6.077 1.00 0.00 N ATOM 274 CA THR A 22 -0.219 -2.227 -6.217 1.00 0.00 C ATOM 275 C THR A 22 0.075 -0.992 -5.371 1.00 0.00 C ATOM 276 O THR A 22 -0.752 -0.084 -5.271 1.00 0.00 O ATOM 277 CB THR A 22 0.100 -1.945 -7.686 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.155 -3.088 -8.482 1.00 0.00 O ATOM 279 CG2 THR A 22 1.535 -1.534 -7.919 1.00 0.00 C ATOM 0 H THR A 22 -2.270 -1.850 -6.049 1.00 0.00 H new ATOM 0 HA THR A 22 0.412 -3.044 -5.866 1.00 0.00 H new ATOM 0 HB THR A 22 -0.548 -1.115 -7.968 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.053 -2.888 -9.418 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.693 -1.349 -8.982 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.749 -0.625 -7.357 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.200 -2.331 -7.587 1.00 0.00 H new ATOM 287 N CYS A 23 1.259 -0.963 -4.769 1.00 0.00 N ATOM 288 CA CYS A 23 1.665 0.162 -3.938 1.00 0.00 C ATOM 289 C CYS A 23 2.126 1.316 -4.825 1.00 0.00 C ATOM 290 O CYS A 23 3.141 1.212 -5.513 1.00 0.00 O ATOM 291 CB CYS A 23 2.786 -0.268 -2.988 1.00 0.00 C ATOM 292 SG CYS A 23 2.972 0.791 -1.517 1.00 0.00 S ATOM 0 H CYS A 23 1.954 -1.706 -4.842 1.00 0.00 H new ATOM 0 HA CYS A 23 0.816 0.496 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.598 -1.291 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.728 -0.276 -3.537 1.00 0.00 H new ATOM 297 N THR A 24 1.360 2.405 -4.828 1.00 0.00 N ATOM 298 CA THR A 24 1.676 3.560 -5.655 1.00 0.00 C ATOM 299 C THR A 24 1.843 4.829 -4.820 1.00 0.00 C ATOM 300 O THR A 24 1.304 4.951 -3.720 1.00 0.00 O ATOM 301 CB THR A 24 0.576 3.764 -6.707 1.00 0.00 C ATOM 302 OG1 THR A 24 0.587 2.709 -7.651 1.00 0.00 O ATOM 303 CG2 THR A 24 0.693 5.067 -7.475 1.00 0.00 C ATOM 0 H THR A 24 0.516 2.509 -4.265 1.00 0.00 H new ATOM 0 HA THR A 24 2.627 3.364 -6.151 1.00 0.00 H new ATOM 0 HB THR A 24 -0.355 3.786 -6.140 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.121 2.855 -8.312 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.119 5.137 -8.198 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.634 5.905 -6.781 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.649 5.096 -7.999 1.00 0.00 H new ATOM 311 N GLN A 25 2.581 5.775 -5.387 1.00 0.00 N ATOM 312 CA GLN A 25 2.826 7.059 -4.754 1.00 0.00 C ATOM 313 C GLN A 25 1.584 7.944 -4.859 1.00 0.00 C ATOM 314 O GLN A 25 1.019 8.115 -5.939 1.00 0.00 O ATOM 315 CB GLN A 25 4.025 7.739 -5.422 1.00 0.00 C ATOM 316 CG GLN A 25 4.274 9.153 -4.934 1.00 0.00 C ATOM 317 CD GLN A 25 5.669 9.649 -5.260 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.630 8.880 -5.259 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.787 10.942 -5.541 1.00 0.00 N ATOM 0 H GLN A 25 3.026 5.671 -6.299 1.00 0.00 H new ATOM 0 HA GLN A 25 3.049 6.903 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.918 7.140 -5.243 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.866 7.759 -6.500 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.541 9.822 -5.384 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.122 9.192 -3.855 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.963 11.543 -5.530 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.701 11.333 -5.768 1.00 0.00 H new ATOM 328 N GLU A 26 1.169 8.502 -3.730 1.00 0.00 N ATOM 329 CA GLU A 26 -0.001 9.370 -3.687 1.00 0.00 C ATOM 330 C GLU A 26 0.198 10.495 -2.678 1.00 0.00 C ATOM 331 O GLU A 26 1.251 10.601 -2.049 1.00 0.00 O ATOM 332 CB GLU A 26 -1.248 8.562 -3.330 1.00 0.00 C ATOM 333 CG GLU A 26 -1.482 7.371 -4.245 1.00 0.00 C ATOM 334 CD GLU A 26 -2.789 6.659 -3.953 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.750 7.334 -3.529 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.851 5.427 -4.150 1.00 0.00 O ATOM 0 H GLU A 26 1.627 8.369 -2.828 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.135 9.811 -4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.160 8.209 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.119 9.217 -3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.480 7.708 -5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.657 6.667 -4.137 1.00 0.00 H new ATOM 343 N ARG A 27 -0.822 11.333 -2.528 1.00 0.00 N ATOM 344 CA ARG A 27 -0.763 12.453 -1.596 1.00 0.00 C ATOM 345 C ARG A 27 -1.767 12.272 -0.464 1.00 0.00 C ATOM 346 O ARG A 27 -2.884 11.800 -0.680 1.00 0.00 O ATOM 347 CB ARG A 27 -1.036 13.766 -2.329 1.00 0.00 C ATOM 348 CG ARG A 27 0.133 14.247 -3.173 1.00 0.00 C ATOM 349 CD ARG A 27 0.127 15.760 -3.328 1.00 0.00 C ATOM 350 NE ARG A 27 0.516 16.173 -4.675 1.00 0.00 N ATOM 351 CZ ARG A 27 1.728 15.981 -5.195 1.00 0.00 C ATOM 352 NH1 ARG A 27 2.682 15.381 -4.489 1.00 0.00 N ATOM 353 NH2 ARG A 27 1.990 16.391 -6.429 1.00 0.00 N ATOM 0 H ARG A 27 -1.701 11.258 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 27 0.239 12.485 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.908 13.640 -2.970 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.286 14.535 -1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.069 13.932 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.089 13.780 -4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.868 16.144 -3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.809 16.202 -2.602 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.184 16.637 -5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.490 15.062 -3.539 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.606 15.239 -4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.265 16.852 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.917 16.245 -6.829 1.00 0.00 H new ATOM 367 N ASN A 28 -1.365 12.649 0.746 1.00 0.00 N ATOM 368 CA ASN A 28 -2.232 12.527 1.911 1.00 0.00 C ATOM 369 C ASN A 28 -2.983 13.831 2.166 1.00 0.00 C ATOM 370 O ASN A 28 -2.892 14.775 1.382 1.00 0.00 O ATOM 371 CB ASN A 28 -1.414 12.139 3.145 1.00 0.00 C ATOM 372 CG ASN A 28 -0.393 13.197 3.524 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.136 14.128 2.762 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.193 13.055 4.707 1.00 0.00 N ATOM 0 H ASN A 28 -0.445 13.041 0.944 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.962 11.743 1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.088 11.972 3.985 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.901 11.196 2.955 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.888 13.734 5.017 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.052 12.267 5.306 1.00 0.00 H new ATOM 381 N GLU A 29 -3.725 13.875 3.269 1.00 0.00 N ATOM 382 CA GLU A 29 -4.491 15.060 3.629 1.00 0.00 C ATOM 383 C GLU A 29 -3.576 16.268 3.806 1.00 0.00 C ATOM 384 O GLU A 29 -3.974 17.404 3.545 1.00 0.00 O ATOM 385 CB GLU A 29 -5.277 14.805 4.915 1.00 0.00 C ATOM 386 CG GLU A 29 -6.245 13.637 4.814 1.00 0.00 C ATOM 387 CD GLU A 29 -7.261 13.816 3.704 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.924 14.873 3.671 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.394 12.898 2.867 1.00 0.00 O ATOM 0 H GLU A 29 -3.811 13.102 3.929 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.188 15.275 2.819 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.576 14.616 5.728 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.833 15.706 5.176 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.684 12.718 4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.767 13.519 5.764 1.00 0.00 H new ATOM 396 N ASN A 30 -2.349 16.014 4.250 1.00 0.00 N ATOM 397 CA ASN A 30 -1.378 17.083 4.462 1.00 0.00 C ATOM 398 C ASN A 30 -0.772 17.541 3.139 1.00 0.00 C ATOM 399 O ASN A 30 -0.379 18.699 2.996 1.00 0.00 O ATOM 400 CB ASN A 30 -0.271 16.612 5.408 1.00 0.00 C ATOM 401 CG ASN A 30 -0.718 16.595 6.856 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.902 16.433 7.151 1.00 0.00 O ATOM 403 ND2 ASN A 30 0.231 16.763 7.770 1.00 0.00 N ATOM 0 H ASN A 30 -2.004 15.080 4.470 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.898 17.928 4.913 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.050 15.612 5.118 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.594 17.267 5.305 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.010 16.761 8.761 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.200 16.894 7.481 1.00 0.00 H new ATOM 410 N GLY A 31 -0.699 16.628 2.174 1.00 0.00 N ATOM 411 CA GLY A 31 -0.140 16.964 0.877 1.00 0.00 C ATOM 412 C GLY A 31 1.226 16.339 0.630 1.00 0.00 C ATOM 413 O GLY A 31 1.779 16.474 -0.461 1.00 0.00 O ATOM 0 H GLY A 31 -1.017 15.663 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.828 16.637 0.097 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.056 18.048 0.795 1.00 0.00 H new ATOM 417 N HIS A 32 1.774 15.655 1.634 1.00 0.00 N ATOM 418 CA HIS A 32 3.078 15.020 1.495 1.00 0.00 C ATOM 419 C HIS A 32 2.963 13.726 0.696 1.00 0.00 C ATOM 420 O HIS A 32 1.891 13.123 0.624 1.00 0.00 O ATOM 421 CB HIS A 32 3.684 14.743 2.875 1.00 0.00 C ATOM 422 CG HIS A 32 5.060 15.309 3.046 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.470 16.483 2.452 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.123 14.855 3.752 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.726 16.728 2.784 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.145 15.756 3.572 1.00 0.00 N ATOM 0 H HIS A 32 1.336 15.528 2.546 1.00 0.00 H new ATOM 0 HA HIS A 32 3.737 15.700 0.954 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.030 15.160 3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.720 13.666 3.038 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.160 13.953 4.345 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.310 17.579 2.465 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.077 15.685 3.981 1.00 0.00 H new ATOM 435 N THR A 33 4.069 13.304 0.094 1.00 0.00 N ATOM 436 CA THR A 33 4.083 12.081 -0.700 1.00 0.00 C ATOM 437 C THR A 33 3.964 10.849 0.188 1.00 0.00 C ATOM 438 O THR A 33 4.606 10.759 1.234 1.00 0.00 O ATOM 439 CB THR A 33 5.362 11.995 -1.535 1.00 0.00 C ATOM 440 OG1 THR A 33 5.515 13.152 -2.340 1.00 0.00 O ATOM 441 CG2 THR A 33 5.392 10.789 -2.451 1.00 0.00 C ATOM 0 H THR A 33 4.965 13.789 0.140 1.00 0.00 H new ATOM 0 HA THR A 33 3.223 12.111 -1.369 1.00 0.00 H new ATOM 0 HB THR A 33 6.176 11.908 -0.815 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.339 13.079 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.324 10.784 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.324 9.878 -1.856 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.549 10.835 -3.141 1.00 0.00 H new ATOM 449 N VAL A 34 3.141 9.901 -0.244 1.00 0.00 N ATOM 450 CA VAL A 34 2.933 8.667 0.500 1.00 0.00 C ATOM 451 C VAL A 34 2.707 7.500 -0.450 1.00 0.00 C ATOM 452 O VAL A 34 2.615 7.683 -1.661 1.00 0.00 O ATOM 453 CB VAL A 34 1.729 8.781 1.455 1.00 0.00 C ATOM 454 CG1 VAL A 34 2.035 9.748 2.588 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.483 9.214 0.698 1.00 0.00 C ATOM 0 H VAL A 34 2.605 9.965 -1.110 1.00 0.00 H new ATOM 0 HA VAL A 34 3.833 8.490 1.089 1.00 0.00 H new ATOM 0 HB VAL A 34 1.540 7.798 1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.173 9.815 3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.898 9.390 3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.254 10.733 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.356 9.289 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.658 10.185 0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.252 8.479 -0.074 1.00 0.00 H new ATOM 465 N TYR A 35 2.623 6.301 0.106 1.00 0.00 N ATOM 466 CA TYR A 35 2.408 5.102 -0.698 1.00 0.00 C ATOM 467 C TYR A 35 1.083 4.440 -0.331 1.00 0.00 C ATOM 468 O TYR A 35 0.843 4.118 0.832 1.00 0.00 O ATOM 469 CB TYR A 35 3.561 4.115 -0.502 1.00 0.00 C ATOM 470 CG TYR A 35 4.928 4.766 -0.507 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.504 5.227 0.670 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.641 4.917 -1.690 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.750 5.823 0.668 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.889 5.511 -1.700 1.00 0.00 C ATOM 475 CZ TYR A 35 7.439 5.962 -0.519 1.00 0.00 C ATOM 476 OH TYR A 35 8.681 6.554 -0.524 1.00 0.00 O ATOM 0 H TYR A 35 2.700 6.130 1.109 1.00 0.00 H new ATOM 0 HA TYR A 35 2.371 5.396 -1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.422 3.591 0.443 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.523 3.364 -1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.969 5.118 1.602 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.213 4.564 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.183 6.179 1.591 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.430 5.621 -2.628 1.00 0.00 H new ATOM 0 HH TYR A 35 9.031 6.573 -1.439 1.00 0.00 H new ATOM 486 N TYR A 36 0.220 4.248 -1.326 1.00 0.00 N ATOM 487 CA TYR A 36 -1.083 3.634 -1.095 1.00 0.00 C ATOM 488 C TYR A 36 -1.306 2.431 -2.008 1.00 0.00 C ATOM 489 O TYR A 36 -0.575 2.227 -2.977 1.00 0.00 O ATOM 490 CB TYR A 36 -2.196 4.663 -1.307 1.00 0.00 C ATOM 491 CG TYR A 36 -2.620 5.367 -0.037 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.809 6.331 0.548 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.831 5.067 0.575 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.193 6.977 1.708 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.221 5.709 1.735 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.399 6.663 2.297 1.00 0.00 C ATOM 497 OH TYR A 36 -3.785 7.303 3.452 1.00 0.00 O ATOM 0 H TYR A 36 0.399 4.508 -2.296 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.106 3.282 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.859 5.406 -2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.062 4.165 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.863 6.580 0.089 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.477 4.321 0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.551 7.724 2.151 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.165 5.465 2.199 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.661 6.966 3.736 1.00 0.00 H new ATOM 507 N CYS A 37 -2.322 1.639 -1.683 1.00 0.00 N ATOM 508 CA CYS A 37 -2.651 0.447 -2.466 1.00 0.00 C ATOM 509 C CYS A 37 -3.827 0.717 -3.397 1.00 0.00 C ATOM 510 O CYS A 37 -4.838 1.288 -2.989 1.00 0.00 O ATOM 511 CB CYS A 37 -2.986 -0.723 -1.537 1.00 0.00 C ATOM 512 SG CYS A 37 -1.522 -1.554 -0.844 1.00 0.00 S ATOM 0 H CYS A 37 -2.934 1.799 -0.883 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.781 0.189 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.607 -0.359 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.580 -1.453 -2.087 1.00 0.00 H new ATOM 517 N ARG A 38 -3.680 0.305 -4.652 1.00 0.00 N ATOM 518 CA ARG A 38 -4.722 0.503 -5.649 1.00 0.00 C ATOM 519 C ARG A 38 -5.003 -0.791 -6.402 1.00 0.00 C ATOM 520 O ARG A 38 -4.087 -1.441 -6.905 1.00 0.00 O ATOM 521 CB ARG A 38 -4.314 1.600 -6.632 1.00 0.00 C ATOM 522 CG ARG A 38 -4.001 2.928 -5.963 1.00 0.00 C ATOM 523 CD ARG A 38 -5.257 3.585 -5.418 1.00 0.00 C ATOM 524 NE ARG A 38 -5.161 5.043 -5.430 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.094 5.858 -4.935 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.200 5.366 -4.388 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.918 7.171 -4.988 1.00 0.00 N ATOM 0 H ARG A 38 -2.847 -0.169 -5.002 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.632 0.808 -5.133 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.439 1.269 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.117 1.747 -7.354 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.290 2.770 -5.152 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.522 3.594 -6.681 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.116 3.273 -6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.433 3.242 -4.399 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.329 5.464 -5.843 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.342 4.357 -4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.908 5.997 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.071 7.556 -5.406 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.630 7.797 -4.610 1.00 0.00 H new ATOM 541 N ALA A 39 -6.275 -1.155 -6.472 1.00 0.00 N ATOM 542 CA ALA A 39 -6.684 -2.370 -7.162 1.00 0.00 C ATOM 543 C ALA A 39 -6.508 -2.232 -8.671 1.00 0.00 C ATOM 544 O ALA A 39 -5.449 -2.651 -9.183 1.00 0.00 O ATOM 545 CB ALA A 39 -8.129 -2.706 -6.826 1.00 0.00 C ATOM 546 OXT ALA A 39 -7.431 -1.707 -9.327 1.00 0.00 O ATOM 0 H ALA A 39 -7.043 -0.626 -6.059 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.044 -3.184 -6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.422 -3.617 -7.349 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.227 -2.857 -5.751 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.775 -1.885 -7.137 1.00 0.00 H new TER 552 ALA A 39