USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 334 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 20 THR OG1 : rot 180:sc= 0.164 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.446 X(o=-0.28,f=-0.47) USER MOD Single : A 1 VAL N :NH3+ -131:sc= -0.0243 (180deg=-0.762) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.04 K(o=-1,f=0.0082) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -54:sc= 1.1 USER MOD Single : A 12 HIS : no HD1:sc= -5.69! C(o=-5.7!,f=-7.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc=-0.00981 X(o=-0.0098,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -15.1! C(o=-15!,f=-27!) USER MOD Single : A 26 GLN : amide:sc= -5.33! C(o=-5.3!,f=-5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 53:sc= 1 USER MOD Single : A 38 TYR OH : rot -148:sc= -2.14! USER MOD Single : A 45 HIS : no HE2:sc= -0.362 K(o=-0.36,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.785 14.053 8.814 1.00 0.00 N ATOM 2 CA VAL A 1 -1.170 12.663 8.977 1.00 0.00 C ATOM 3 C VAL A 1 -2.548 12.442 8.348 1.00 0.00 C ATOM 4 O VAL A 1 -3.567 12.808 8.932 1.00 0.00 O ATOM 5 CB VAL A 1 -1.120 12.275 10.456 1.00 0.00 C ATOM 6 CG1 VAL A 1 -1.665 10.863 10.673 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.300 12.406 11.010 1.00 0.00 C ATOM 0 H1 VAL A 1 0.182 14.103 8.434 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.440 14.520 8.155 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.820 14.533 9.736 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.467 12.010 8.459 1.00 0.00 H new ATOM 0 HB VAL A 1 -1.759 12.967 11.004 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.617 10.614 11.733 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.700 10.817 10.335 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -1.066 10.151 10.105 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.307 12.124 12.063 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.969 11.750 10.454 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.637 13.438 10.908 1.00 0.00 H new ATOM 17 N VAL A 2 -2.535 11.845 7.165 1.00 0.00 N ATOM 18 CA VAL A 2 -3.770 11.572 6.451 1.00 0.00 C ATOM 19 C VAL A 2 -4.171 12.808 5.644 1.00 0.00 C ATOM 20 O VAL A 2 -4.551 12.697 4.479 1.00 0.00 O ATOM 21 CB VAL A 2 -4.853 11.120 7.433 1.00 0.00 C ATOM 22 CG1 VAL A 2 -5.985 10.393 6.704 1.00 0.00 C ATOM 23 CG2 VAL A 2 -4.261 10.245 8.539 1.00 0.00 C ATOM 0 H VAL A 2 -1.688 11.543 6.683 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.630 10.754 5.744 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.273 12.010 7.901 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.741 10.082 7.425 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.435 11.063 5.971 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.586 9.515 6.196 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.052 9.938 9.223 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.800 9.362 8.097 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.508 10.811 9.087 1.00 0.00 H new ATOM 33 N SER A 3 -4.074 13.958 6.295 1.00 0.00 N ATOM 34 CA SER A 3 -4.422 15.214 5.652 1.00 0.00 C ATOM 35 C SER A 3 -3.926 15.216 4.205 1.00 0.00 C ATOM 36 O SER A 3 -2.769 15.543 3.943 1.00 0.00 O ATOM 37 CB SER A 3 -3.838 16.403 6.416 1.00 0.00 C ATOM 38 OG SER A 3 -4.042 17.633 5.726 1.00 0.00 O ATOM 0 H SER A 3 -3.759 14.046 7.261 1.00 0.00 H new ATOM 0 HA SER A 3 -5.508 15.312 5.657 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.297 16.461 7.403 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.770 16.246 6.570 1.00 0.00 H new ATOM 0 HG SER A 3 -3.656 18.368 6.247 1.00 0.00 H new ATOM 44 N HIS A 4 -4.824 14.847 3.304 1.00 0.00 N ATOM 45 CA HIS A 4 -4.492 14.803 1.890 1.00 0.00 C ATOM 46 C HIS A 4 -3.113 14.167 1.707 1.00 0.00 C ATOM 47 O HIS A 4 -2.116 14.871 1.553 1.00 0.00 O ATOM 48 CB HIS A 4 -4.590 16.196 1.265 1.00 0.00 C ATOM 49 CG HIS A 4 -4.345 16.219 -0.225 1.00 0.00 C ATOM 50 ND1 HIS A 4 -5.292 16.656 -1.134 1.00 0.00 N ATOM 51 CD2 HIS A 4 -3.249 15.857 -0.953 1.00 0.00 C ATOM 52 CE1 HIS A 4 -4.780 16.556 -2.352 1.00 0.00 C ATOM 53 NE2 HIS A 4 -3.514 16.060 -2.238 1.00 0.00 N ATOM 0 H HIS A 4 -5.782 14.576 3.526 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.214 14.180 1.362 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.580 16.605 1.466 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.869 16.853 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.323 15.471 -0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.277 16.821 -3.273 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.876 15.876 -3.012 1.00 0.00 H new ATOM 61 N PHE A 5 -3.100 12.842 1.729 1.00 0.00 N ATOM 62 CA PHE A 5 -1.858 12.104 1.567 1.00 0.00 C ATOM 63 C PHE A 5 -2.126 10.690 1.045 1.00 0.00 C ATOM 64 O PHE A 5 -1.612 9.715 1.591 1.00 0.00 O ATOM 65 CB PHE A 5 -1.211 12.009 2.950 1.00 0.00 C ATOM 66 CG PHE A 5 -0.783 13.359 3.531 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.029 14.210 2.786 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.156 13.706 4.791 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.368 15.464 3.324 1.00 0.00 C ATOM 70 CE2 PHE A 5 -0.759 14.959 5.330 1.00 0.00 C ATOM 71 CZ PHE A 5 -0.006 15.810 4.584 1.00 0.00 C ATOM 0 H PHE A 5 -3.929 12.261 1.856 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.213 12.612 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.913 11.536 3.637 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.338 11.359 2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.268 13.933 1.785 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.754 13.029 5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.966 16.141 2.732 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.055 15.235 6.331 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.296 16.763 4.993 1.00 0.00 H new ATOM 81 N ASN A 6 -2.931 10.625 -0.005 1.00 0.00 N ATOM 82 CA ASN A 6 -3.273 9.348 -0.608 1.00 0.00 C ATOM 83 C ASN A 6 -3.143 9.454 -2.128 1.00 0.00 C ATOM 84 O ASN A 6 -2.035 9.455 -2.662 1.00 0.00 O ATOM 85 CB ASN A 6 -4.716 8.954 -0.283 1.00 0.00 C ATOM 86 CG ASN A 6 -4.828 8.407 1.141 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.810 7.211 1.378 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.943 9.348 2.074 1.00 0.00 N ATOM 0 H ASN A 6 -3.356 11.436 -0.454 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.594 8.595 -0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.367 9.821 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.060 8.202 -0.993 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.023 9.085 3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.951 10.332 1.807 1.00 0.00 H new ATOM 95 N ASP A 7 -4.291 9.541 -2.784 1.00 0.00 N ATOM 96 CA ASP A 7 -4.319 9.649 -4.233 1.00 0.00 C ATOM 97 C ASP A 7 -3.239 8.743 -4.828 1.00 0.00 C ATOM 98 O ASP A 7 -2.696 9.035 -5.892 1.00 0.00 O ATOM 99 CB ASP A 7 -4.035 11.082 -4.685 1.00 0.00 C ATOM 100 CG ASP A 7 -5.274 11.963 -4.855 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.413 11.509 -4.666 1.00 0.00 O ATOM 102 OD2 ASP A 7 -5.032 13.182 -5.201 1.00 0.00 O ATOM 0 H ASP A 7 -5.209 9.539 -2.339 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.312 9.354 -4.574 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.371 11.551 -3.959 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.498 11.048 -5.633 1.00 0.00 H new ATOM 107 N CYS A 8 -2.961 7.661 -4.116 1.00 0.00 N ATOM 108 CA CYS A 8 -1.955 6.710 -4.560 1.00 0.00 C ATOM 109 C CYS A 8 -2.232 6.368 -6.026 1.00 0.00 C ATOM 110 O CYS A 8 -3.247 5.750 -6.341 1.00 0.00 O ATOM 111 CB CYS A 8 -1.930 5.460 -3.677 1.00 0.00 C ATOM 112 SG CYS A 8 -3.001 4.092 -4.252 1.00 0.00 S ATOM 0 H CYS A 8 -3.415 7.421 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.964 7.156 -4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.904 5.097 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.232 5.739 -2.668 1.00 0.00 H new ATOM 117 N PRO A 9 -1.287 6.797 -6.904 1.00 0.00 N ATOM 118 CA PRO A 9 -1.419 6.543 -8.329 1.00 0.00 C ATOM 119 C PRO A 9 -1.110 5.081 -8.656 1.00 0.00 C ATOM 120 O PRO A 9 -0.961 4.257 -7.753 1.00 0.00 O ATOM 121 CB PRO A 9 -0.459 7.516 -8.992 1.00 0.00 C ATOM 122 CG PRO A 9 0.511 7.952 -7.905 1.00 0.00 C ATOM 123 CD PRO A 9 -0.072 7.532 -6.566 1.00 0.00 C ATOM 0 HA PRO A 9 -2.435 6.697 -8.692 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.069 7.041 -9.819 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.993 8.372 -9.405 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.487 7.492 -8.058 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.659 9.032 -7.936 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.626 6.908 -6.009 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.294 8.398 -5.942 1.00 0.00 H new ATOM 131 N ASP A 10 -1.021 4.803 -9.948 1.00 0.00 N ATOM 132 CA ASP A 10 -0.732 3.454 -10.405 1.00 0.00 C ATOM 133 C ASP A 10 -2.002 2.605 -10.312 1.00 0.00 C ATOM 134 O ASP A 10 -2.000 1.436 -10.693 1.00 0.00 O ATOM 135 CB ASP A 10 0.341 2.796 -9.536 1.00 0.00 C ATOM 136 CG ASP A 10 1.501 3.711 -9.139 1.00 0.00 C ATOM 137 OD1 ASP A 10 2.209 4.153 -10.123 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.719 3.986 -7.949 1.00 0.00 O ATOM 0 H ASP A 10 -1.144 5.489 -10.693 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.375 3.516 -11.433 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.130 2.416 -8.629 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.743 1.935 -10.071 1.00 0.00 H new ATOM 143 N SER A 11 -3.055 3.228 -9.805 1.00 0.00 N ATOM 144 CA SER A 11 -4.329 2.545 -9.658 1.00 0.00 C ATOM 145 C SER A 11 -4.097 1.086 -9.259 1.00 0.00 C ATOM 146 O SER A 11 -4.865 0.204 -9.643 1.00 0.00 O ATOM 147 CB SER A 11 -5.147 2.618 -10.948 1.00 0.00 C ATOM 148 OG SER A 11 -6.228 1.690 -10.949 1.00 0.00 O ATOM 0 H SER A 11 -3.052 4.198 -9.491 1.00 0.00 H new ATOM 0 HA SER A 11 -4.896 3.045 -8.873 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.537 3.628 -11.073 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.498 2.419 -11.801 1.00 0.00 H new ATOM 0 HG SER A 11 -5.887 0.791 -10.759 1.00 0.00 H new ATOM 154 N HIS A 12 -3.035 0.876 -8.494 1.00 0.00 N ATOM 155 CA HIS A 12 -2.693 -0.461 -8.040 1.00 0.00 C ATOM 156 C HIS A 12 -2.419 -1.359 -9.248 1.00 0.00 C ATOM 157 O HIS A 12 -3.317 -1.626 -10.043 1.00 0.00 O ATOM 158 CB HIS A 12 -3.782 -1.019 -7.122 1.00 0.00 C ATOM 159 CG HIS A 12 -4.962 -0.094 -6.936 1.00 0.00 C ATOM 160 ND1 HIS A 12 -4.821 1.251 -6.639 1.00 0.00 N ATOM 161 CD2 HIS A 12 -6.303 -0.335 -7.010 1.00 0.00 C ATOM 162 CE1 HIS A 12 -6.029 1.786 -6.540 1.00 0.00 C ATOM 163 NE2 HIS A 12 -6.945 0.801 -6.770 1.00 0.00 N ATOM 0 H HIS A 12 -2.401 1.609 -8.178 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.781 -0.424 -7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.136 -1.966 -7.529 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.345 -1.235 -6.147 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.763 -1.288 -7.227 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.250 2.819 -6.317 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.958 0.919 -6.759 1.00 0.00 H new ATOM 171 N THR A 13 -1.173 -1.801 -9.346 1.00 0.00 N ATOM 172 CA THR A 13 -0.769 -2.663 -10.443 1.00 0.00 C ATOM 173 C THR A 13 0.128 -3.792 -9.932 1.00 0.00 C ATOM 174 O THR A 13 -0.111 -4.962 -10.229 1.00 0.00 O ATOM 175 CB THR A 13 -0.101 -1.792 -11.508 1.00 0.00 C ATOM 176 OG1 THR A 13 0.371 -2.726 -12.476 1.00 0.00 O ATOM 177 CG2 THR A 13 1.171 -1.112 -10.995 1.00 0.00 C ATOM 0 H THR A 13 -0.430 -1.578 -8.683 1.00 0.00 H new ATOM 0 HA THR A 13 -1.630 -3.154 -10.897 1.00 0.00 H new ATOM 0 HB THR A 13 -0.805 -1.034 -11.850 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.817 -2.245 -13.204 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.606 -0.506 -11.790 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.926 -0.474 -10.146 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.889 -1.871 -10.683 1.00 0.00 H new ATOM 185 N GLN A 14 1.139 -3.403 -9.171 1.00 0.00 N ATOM 186 CA GLN A 14 2.073 -4.368 -8.615 1.00 0.00 C ATOM 187 C GLN A 14 2.500 -3.944 -7.209 1.00 0.00 C ATOM 188 O GLN A 14 3.684 -3.722 -6.956 1.00 0.00 O ATOM 189 CB GLN A 14 3.288 -4.544 -9.527 1.00 0.00 C ATOM 190 CG GLN A 14 2.965 -5.477 -10.697 1.00 0.00 C ATOM 191 CD GLN A 14 4.136 -5.551 -11.678 1.00 0.00 C ATOM 192 OE1 GLN A 14 4.504 -4.581 -12.320 1.00 0.00 O ATOM 193 NE2 GLN A 14 4.700 -6.754 -11.759 1.00 0.00 N ATOM 0 H GLN A 14 1.333 -2.432 -8.926 1.00 0.00 H new ATOM 0 HA GLN A 14 1.570 -5.332 -8.546 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.605 -3.573 -9.908 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.122 -4.949 -8.954 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.738 -6.474 -10.320 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.074 -5.122 -11.215 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.343 -7.524 -11.193 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.490 -6.906 -12.387 1.00 0.00 H new ATOM 202 N PHE A 15 1.514 -3.844 -6.330 1.00 0.00 N ATOM 203 CA PHE A 15 1.772 -3.451 -4.955 1.00 0.00 C ATOM 204 C PHE A 15 1.032 -4.362 -3.975 1.00 0.00 C ATOM 205 O PHE A 15 1.625 -5.272 -3.399 1.00 0.00 O ATOM 206 CB PHE A 15 1.254 -2.020 -4.794 1.00 0.00 C ATOM 207 CG PHE A 15 2.356 -0.959 -4.760 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.454 -1.144 -3.978 1.00 0.00 C ATOM 209 CD2 PHE A 15 2.237 0.168 -5.511 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.477 -0.159 -3.947 1.00 0.00 C ATOM 211 CE2 PHE A 15 3.261 1.153 -5.480 1.00 0.00 C ATOM 212 CZ PHE A 15 4.358 0.969 -4.698 1.00 0.00 C ATOM 0 H PHE A 15 0.534 -4.029 -6.543 1.00 0.00 H new ATOM 0 HA PHE A 15 2.838 -3.524 -4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.574 -1.796 -5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.674 -1.956 -3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.548 -2.039 -3.381 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.365 0.315 -6.131 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.349 -0.306 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.168 2.048 -6.078 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.135 1.719 -4.673 1.00 0.00 H new ATOM 222 N CYS A 16 -0.254 -4.086 -3.815 1.00 0.00 N ATOM 223 CA CYS A 16 -1.082 -4.870 -2.915 1.00 0.00 C ATOM 224 C CYS A 16 -2.342 -5.298 -3.671 1.00 0.00 C ATOM 225 O CYS A 16 -3.159 -4.459 -4.047 1.00 0.00 O ATOM 226 CB CYS A 16 -1.417 -4.096 -1.638 1.00 0.00 C ATOM 227 SG CYS A 16 -1.445 -2.277 -1.827 1.00 0.00 S ATOM 0 H CYS A 16 -0.743 -3.330 -4.294 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.536 -5.756 -2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.391 -4.424 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.688 -4.356 -0.871 1.00 0.00 H new ATOM 232 N PHE A 17 -2.459 -6.602 -3.869 1.00 0.00 N ATOM 233 CA PHE A 17 -3.605 -7.151 -4.574 1.00 0.00 C ATOM 234 C PHE A 17 -4.812 -7.278 -3.642 1.00 0.00 C ATOM 235 O PHE A 17 -5.931 -7.513 -4.096 1.00 0.00 O ATOM 236 CB PHE A 17 -3.205 -8.545 -5.062 1.00 0.00 C ATOM 237 CG PHE A 17 -2.227 -8.535 -6.239 1.00 0.00 C ATOM 238 CD1 PHE A 17 -2.327 -7.575 -7.198 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.259 -9.486 -6.326 1.00 0.00 C ATOM 240 CE1 PHE A 17 -1.421 -7.566 -8.290 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.352 -9.476 -7.419 1.00 0.00 C ATOM 242 CZ PHE A 17 -0.451 -8.516 -8.378 1.00 0.00 C ATOM 0 H PHE A 17 -1.780 -7.295 -3.554 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.883 -6.495 -5.399 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.756 -9.094 -4.234 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.104 -9.088 -5.354 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.096 -6.820 -7.128 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.180 -10.248 -5.565 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.501 -6.805 -9.052 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.417 -10.231 -7.489 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.240 -8.508 -9.208 1.00 0.00 H new ATOM 252 N HIS A 18 -4.544 -7.117 -2.353 1.00 0.00 N ATOM 253 CA HIS A 18 -5.594 -7.210 -1.353 1.00 0.00 C ATOM 254 C HIS A 18 -5.186 -6.424 -0.106 1.00 0.00 C ATOM 255 O HIS A 18 -5.002 -7.002 0.963 1.00 0.00 O ATOM 256 CB HIS A 18 -5.928 -8.673 -1.050 1.00 0.00 C ATOM 257 CG HIS A 18 -4.850 -9.400 -0.282 1.00 0.00 C ATOM 258 ND1 HIS A 18 -3.859 -10.142 -0.900 1.00 0.00 N ATOM 259 CD2 HIS A 18 -4.620 -9.492 1.059 1.00 0.00 C ATOM 260 CE1 HIS A 18 -3.073 -10.653 0.036 1.00 0.00 C ATOM 261 NE2 HIS A 18 -3.547 -10.250 1.250 1.00 0.00 N ATOM 0 H HIS A 18 -3.615 -6.923 -1.979 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.510 -6.762 -1.739 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.856 -8.713 -0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.107 -9.197 -1.989 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.211 -9.027 1.834 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.209 -11.279 -0.132 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.144 -10.491 2.155 1.00 0.00 H new ATOM 269 N GLY A 19 -5.057 -5.117 -0.285 1.00 0.00 N ATOM 270 CA GLY A 19 -4.675 -4.246 0.812 1.00 0.00 C ATOM 271 C GLY A 19 -4.952 -2.780 0.471 1.00 0.00 C ATOM 272 O GLY A 19 -5.361 -2.466 -0.645 1.00 0.00 O ATOM 0 H GLY A 19 -5.211 -4.641 -1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.226 -4.524 1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.616 -4.378 1.034 1.00 0.00 H new ATOM 276 N THR A 20 -4.716 -1.922 1.454 1.00 0.00 N ATOM 277 CA THR A 20 -4.936 -0.498 1.271 1.00 0.00 C ATOM 278 C THR A 20 -3.786 0.121 0.474 1.00 0.00 C ATOM 279 O THR A 20 -2.753 -0.516 0.271 1.00 0.00 O ATOM 280 CB THR A 20 -5.126 0.132 2.652 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.954 -0.956 3.556 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.564 0.593 2.893 1.00 0.00 C ATOM 0 H THR A 20 -4.375 -2.186 2.378 1.00 0.00 H new ATOM 0 HA THR A 20 -5.835 -0.309 0.685 1.00 0.00 H new ATOM 0 HB THR A 20 -4.451 0.981 2.760 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.059 -0.636 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.643 1.032 3.887 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.838 1.337 2.145 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.237 -0.261 2.819 1.00 0.00 H new ATOM 290 N CYS A 21 -4.003 1.355 0.042 1.00 0.00 N ATOM 291 CA CYS A 21 -2.998 2.067 -0.728 1.00 0.00 C ATOM 292 C CYS A 21 -2.870 3.482 -0.160 1.00 0.00 C ATOM 293 O CYS A 21 -3.871 4.113 0.173 1.00 0.00 O ATOM 294 CB CYS A 21 -3.334 2.079 -2.221 1.00 0.00 C ATOM 295 SG CYS A 21 -4.187 3.590 -2.803 1.00 0.00 S ATOM 0 H CYS A 21 -4.861 1.880 0.211 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.040 1.555 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.411 1.959 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.961 1.216 -2.445 1.00 0.00 H new ATOM 300 N ARG A 22 -1.629 3.937 -0.067 1.00 0.00 N ATOM 301 CA ARG A 22 -1.357 5.265 0.455 1.00 0.00 C ATOM 302 C ARG A 22 -0.098 5.844 -0.196 1.00 0.00 C ATOM 303 O ARG A 22 0.892 5.138 -0.377 1.00 0.00 O ATOM 304 CB ARG A 22 -1.168 5.233 1.973 1.00 0.00 C ATOM 305 CG ARG A 22 -0.719 6.598 2.500 1.00 0.00 C ATOM 306 CD ARG A 22 -0.449 6.543 4.004 1.00 0.00 C ATOM 307 NE ARG A 22 -0.537 7.902 4.584 1.00 0.00 N ATOM 308 CZ ARG A 22 -1.273 8.215 5.671 1.00 0.00 C ATOM 309 NH1 ARG A 22 -2.586 8.085 5.614 1.00 0.00 N ATOM 310 NH2 ARG A 22 -0.676 8.655 6.799 1.00 0.00 N ATOM 0 H ARG A 22 -0.801 3.410 -0.344 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.215 5.895 0.220 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.103 4.944 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.428 4.477 2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.183 6.915 1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.487 7.343 2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.171 5.885 4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.540 6.123 4.189 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.008 8.649 4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.029 7.752 4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.157 8.317 6.427 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.339 8.753 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.240 8.889 7.616 1.00 0.00 H new ATOM 320 N PHE A 23 -0.179 7.124 -0.530 1.00 0.00 N ATOM 321 CA PHE A 23 0.940 7.806 -1.156 1.00 0.00 C ATOM 322 C PHE A 23 1.091 9.227 -0.612 1.00 0.00 C ATOM 323 O PHE A 23 0.269 10.096 -0.897 1.00 0.00 O ATOM 324 CB PHE A 23 0.638 7.876 -2.655 1.00 0.00 C ATOM 325 CG PHE A 23 1.428 8.956 -3.399 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.701 8.706 -3.808 1.00 0.00 C ATOM 327 CD2 PHE A 23 0.857 10.163 -3.650 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.433 9.709 -4.498 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.589 11.166 -4.340 1.00 0.00 C ATOM 330 CZ PHE A 23 2.862 10.916 -4.750 1.00 0.00 C ATOM 0 H PHE A 23 -1.003 7.706 -0.379 1.00 0.00 H new ATOM 0 HA PHE A 23 1.865 7.268 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.855 6.907 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.428 8.060 -2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.155 7.746 -3.608 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.154 10.360 -3.325 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.444 9.512 -4.823 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.136 12.126 -4.539 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.419 11.677 -5.276 1.00 0.00 H new ATOM 340 N LEU A 24 2.148 9.420 0.163 1.00 0.00 N ATOM 341 CA LEU A 24 2.418 10.722 0.750 1.00 0.00 C ATOM 342 C LEU A 24 2.763 11.716 -0.359 1.00 0.00 C ATOM 343 O LEU A 24 3.925 11.851 -0.739 1.00 0.00 O ATOM 344 CB LEU A 24 3.496 10.609 1.831 1.00 0.00 C ATOM 345 CG LEU A 24 3.003 10.667 3.279 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.625 9.548 4.115 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.257 12.047 3.889 1.00 0.00 C ATOM 0 H LEU A 24 2.828 8.697 0.398 1.00 0.00 H new ATOM 0 HA LEU A 24 1.530 11.103 1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.030 9.670 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.218 11.412 1.681 1.00 0.00 H new ATOM 0 HG LEU A 24 1.925 10.508 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.258 9.612 5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.351 8.582 3.691 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.710 9.651 4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.898 12.062 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.326 12.260 3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.729 12.804 3.309 1.00 0.00 H new ATOM 359 N VAL A 25 1.731 12.388 -0.849 1.00 0.00 N ATOM 360 CA VAL A 25 1.909 13.367 -1.909 1.00 0.00 C ATOM 361 C VAL A 25 3.040 14.324 -1.527 1.00 0.00 C ATOM 362 O VAL A 25 3.882 14.659 -2.359 1.00 0.00 O ATOM 363 CB VAL A 25 0.587 14.084 -2.187 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.547 15.449 -1.496 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.345 14.224 -3.692 1.00 0.00 C ATOM 0 H VAL A 25 0.768 12.274 -0.532 1.00 0.00 H new ATOM 0 HA VAL A 25 2.198 12.876 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.217 13.476 -1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.404 15.937 -1.710 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.652 15.315 -0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.364 16.068 -1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.601 14.737 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.155 14.800 -4.139 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.308 13.235 -4.148 1.00 0.00 H new ATOM 375 N GLN A 26 3.022 14.738 -0.269 1.00 0.00 N ATOM 376 CA GLN A 26 4.036 15.650 0.233 1.00 0.00 C ATOM 377 C GLN A 26 5.434 15.067 0.009 1.00 0.00 C ATOM 378 O GLN A 26 6.374 15.799 -0.295 1.00 0.00 O ATOM 379 CB GLN A 26 3.805 15.966 1.712 1.00 0.00 C ATOM 380 CG GLN A 26 3.433 14.704 2.491 1.00 0.00 C ATOM 381 CD GLN A 26 3.956 14.772 3.928 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.127 15.005 4.179 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.025 14.558 4.853 1.00 0.00 N ATOM 0 H GLN A 26 2.321 14.459 0.418 1.00 0.00 H new ATOM 0 HA GLN A 26 3.961 16.586 -0.321 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.706 16.408 2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.010 16.705 1.810 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.350 14.584 2.500 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.847 13.828 1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.063 14.368 4.574 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.273 14.584 5.842 1.00 0.00 H new ATOM 392 N GLU A 27 5.525 13.755 0.168 1.00 0.00 N ATOM 393 CA GLU A 27 6.790 13.065 -0.012 1.00 0.00 C ATOM 394 C GLU A 27 6.830 12.379 -1.381 1.00 0.00 C ATOM 395 O GLU A 27 7.789 11.678 -1.699 1.00 0.00 O ATOM 396 CB GLU A 27 7.031 12.058 1.113 1.00 0.00 C ATOM 397 CG GLU A 27 7.353 12.771 2.428 1.00 0.00 C ATOM 398 CD GLU A 27 8.603 12.178 3.082 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.722 12.640 2.637 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.490 11.318 3.968 1.00 0.00 O ATOM 0 H GLU A 27 4.742 13.151 0.420 1.00 0.00 H new ATOM 0 HA GLU A 27 7.592 13.802 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.148 11.432 1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.854 11.396 0.843 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.505 13.834 2.241 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.506 12.685 3.109 1.00 0.00 H new ATOM 407 N ASP A 28 5.777 12.607 -2.152 1.00 0.00 N ATOM 408 CA ASP A 28 5.680 12.020 -3.478 1.00 0.00 C ATOM 409 C ASP A 28 6.279 10.612 -3.452 1.00 0.00 C ATOM 410 O ASP A 28 6.966 10.210 -4.389 1.00 0.00 O ATOM 411 CB ASP A 28 6.457 12.846 -4.503 1.00 0.00 C ATOM 412 CG ASP A 28 6.167 14.348 -4.479 1.00 0.00 C ATOM 413 OD1 ASP A 28 4.954 14.673 -4.773 1.00 0.00 O ATOM 414 OD2 ASP A 28 7.055 15.166 -4.193 1.00 0.00 O ATOM 0 H ASP A 28 4.984 13.190 -1.884 1.00 0.00 H new ATOM 0 HA ASP A 28 4.627 11.994 -3.760 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.523 12.695 -4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.233 12.464 -5.499 1.00 0.00 H new ATOM 419 N LYS A 29 5.995 9.902 -2.370 1.00 0.00 N ATOM 420 CA LYS A 29 6.497 8.548 -2.211 1.00 0.00 C ATOM 421 C LYS A 29 5.320 7.594 -2.000 1.00 0.00 C ATOM 422 O LYS A 29 4.504 7.798 -1.102 1.00 0.00 O ATOM 423 CB LYS A 29 7.542 8.491 -1.094 1.00 0.00 C ATOM 424 CG LYS A 29 6.879 8.262 0.266 1.00 0.00 C ATOM 425 CD LYS A 29 7.928 8.009 1.350 1.00 0.00 C ATOM 426 CE LYS A 29 8.746 9.272 1.627 1.00 0.00 C ATOM 427 NZ LYS A 29 9.988 8.935 2.360 1.00 0.00 N ATOM 0 H LYS A 29 5.424 10.239 -1.595 1.00 0.00 H new ATOM 0 HA LYS A 29 7.013 8.225 -3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.252 7.689 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.109 9.422 -1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.277 9.131 0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.201 7.411 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.437 7.681 2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.592 7.203 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.994 9.765 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.152 9.976 2.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.531 9.803 2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.745 8.485 3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.561 8.280 1.790 1.00 0.00 H new ATOM 440 N PRO A 30 5.268 6.545 -2.864 1.00 0.00 N ATOM 441 CA PRO A 30 4.204 5.558 -2.781 1.00 0.00 C ATOM 442 C PRO A 30 4.422 4.616 -1.595 1.00 0.00 C ATOM 443 O PRO A 30 5.556 4.261 -1.281 1.00 0.00 O ATOM 444 CB PRO A 30 4.226 4.842 -4.122 1.00 0.00 C ATOM 445 CG PRO A 30 5.591 5.133 -4.726 1.00 0.00 C ATOM 446 CD PRO A 30 6.217 6.271 -3.939 1.00 0.00 C ATOM 0 HA PRO A 30 3.227 6.006 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.075 3.770 -3.995 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.427 5.202 -4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.224 4.246 -4.684 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.493 5.405 -5.777 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.193 5.989 -3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.369 7.149 -4.566 1.00 0.00 H new ATOM 454 N ALA A 31 3.316 4.238 -0.971 1.00 0.00 N ATOM 455 CA ALA A 31 3.371 3.343 0.173 1.00 0.00 C ATOM 456 C ALA A 31 1.987 2.736 0.407 1.00 0.00 C ATOM 457 O ALA A 31 1.157 3.321 1.102 1.00 0.00 O ATOM 458 CB ALA A 31 3.887 4.107 1.394 1.00 0.00 C ATOM 0 H ALA A 31 2.377 4.535 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 31 4.063 2.522 -0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.928 3.436 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.885 4.493 1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.216 4.937 1.614 1.00 0.00 H new ATOM 464 N CYS A 32 1.780 1.569 -0.185 1.00 0.00 N ATOM 465 CA CYS A 32 0.510 0.876 -0.050 1.00 0.00 C ATOM 466 C CYS A 32 0.589 -0.035 1.176 1.00 0.00 C ATOM 467 O CYS A 32 1.620 -0.655 1.428 1.00 0.00 O ATOM 468 CB CYS A 32 0.152 0.097 -1.318 1.00 0.00 C ATOM 469 SG CYS A 32 0.566 -1.685 -1.266 1.00 0.00 S ATOM 0 H CYS A 32 2.471 1.086 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.291 1.602 0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.917 0.202 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.668 0.551 -2.164 1.00 0.00 H new ATOM 474 N VAL A 33 -0.516 -0.087 1.908 1.00 0.00 N ATOM 475 CA VAL A 33 -0.584 -0.912 3.101 1.00 0.00 C ATOM 476 C VAL A 33 -1.389 -2.177 2.796 1.00 0.00 C ATOM 477 O VAL A 33 -2.239 -2.176 1.908 1.00 0.00 O ATOM 478 CB VAL A 33 -1.162 -0.102 4.264 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.332 -0.974 5.509 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.293 1.121 4.566 1.00 0.00 C ATOM 0 H VAL A 33 -1.370 0.429 1.697 1.00 0.00 H new ATOM 0 HA VAL A 33 0.414 -1.227 3.405 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.149 0.253 3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.744 -0.374 6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.010 -1.798 5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.363 -1.373 5.809 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.726 1.679 5.396 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.713 0.796 4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.246 1.760 3.685 1.00 0.00 H new ATOM 490 N CYS A 34 -1.090 -3.225 3.550 1.00 0.00 N ATOM 491 CA CYS A 34 -1.775 -4.495 3.372 1.00 0.00 C ATOM 492 C CYS A 34 -3.159 -4.388 4.016 1.00 0.00 C ATOM 493 O CYS A 34 -3.593 -3.299 4.387 1.00 0.00 O ATOM 494 CB CYS A 34 -0.966 -5.660 3.945 1.00 0.00 C ATOM 495 SG CYS A 34 0.063 -6.553 2.724 1.00 0.00 S ATOM 0 H CYS A 34 -0.383 -3.221 4.285 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.886 -4.706 2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.319 -5.281 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.653 -6.368 4.408 1.00 0.00 H new ATOM 500 N HIS A 35 -3.814 -5.535 4.128 1.00 0.00 N ATOM 501 CA HIS A 35 -5.139 -5.585 4.721 1.00 0.00 C ATOM 502 C HIS A 35 -5.131 -6.540 5.916 1.00 0.00 C ATOM 503 O HIS A 35 -4.900 -6.121 7.049 1.00 0.00 O ATOM 504 CB HIS A 35 -6.190 -5.956 3.672 1.00 0.00 C ATOM 505 CG HIS A 35 -7.286 -4.931 3.512 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.055 -3.569 3.580 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.623 -5.084 3.285 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.207 -2.939 3.402 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.178 -3.880 3.219 1.00 0.00 N ATOM 0 H HIS A 35 -3.451 -6.436 3.818 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.413 -4.597 5.092 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.695 -6.097 2.711 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.638 -6.912 3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.142 -6.025 3.177 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.352 -1.869 3.402 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.167 -3.690 3.058 1.00 0.00 H new ATOM 517 N SER A 36 -5.387 -7.807 5.622 1.00 0.00 N ATOM 518 CA SER A 36 -5.411 -8.824 6.659 1.00 0.00 C ATOM 519 C SER A 36 -6.206 -10.041 6.179 1.00 0.00 C ATOM 520 O SER A 36 -6.991 -9.941 5.237 1.00 0.00 O ATOM 521 CB SER A 36 -6.011 -8.277 7.955 1.00 0.00 C ATOM 522 OG SER A 36 -5.016 -7.739 8.820 1.00 0.00 O ATOM 0 H SER A 36 -5.579 -8.152 4.681 1.00 0.00 H new ATOM 0 HA SER A 36 -4.384 -9.125 6.865 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.741 -7.503 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.547 -9.074 8.471 1.00 0.00 H new ATOM 0 HG SER A 36 -4.475 -7.085 8.330 1.00 0.00 H new ATOM 528 N GLY A 37 -5.974 -11.161 6.848 1.00 0.00 N ATOM 529 CA GLY A 37 -6.658 -12.395 6.502 1.00 0.00 C ATOM 530 C GLY A 37 -5.948 -13.111 5.351 1.00 0.00 C ATOM 531 O GLY A 37 -6.562 -13.897 4.630 1.00 0.00 O ATOM 0 H GLY A 37 -5.322 -11.239 7.628 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.698 -13.049 7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.688 -12.177 6.219 1.00 0.00 H new ATOM 535 N TYR A 38 -4.664 -12.814 5.214 1.00 0.00 N ATOM 536 CA TYR A 38 -3.863 -13.419 4.164 1.00 0.00 C ATOM 537 C TYR A 38 -2.506 -13.877 4.702 1.00 0.00 C ATOM 538 O TYR A 38 -2.398 -14.279 5.860 1.00 0.00 O ATOM 539 CB TYR A 38 -3.641 -12.324 3.118 1.00 0.00 C ATOM 540 CG TYR A 38 -2.765 -11.168 3.606 1.00 0.00 C ATOM 541 CD1 TYR A 38 -3.244 -10.294 4.561 1.00 0.00 C ATOM 542 CD2 TYR A 38 -1.496 -11.000 3.090 1.00 0.00 C ATOM 543 CE1 TYR A 38 -2.419 -9.206 5.019 1.00 0.00 C ATOM 544 CE2 TYR A 38 -0.672 -9.912 3.549 1.00 0.00 C ATOM 545 CZ TYR A 38 -1.174 -9.069 4.490 1.00 0.00 C ATOM 546 OH TYR A 38 -0.395 -8.041 4.923 1.00 0.00 O ATOM 0 H TYR A 38 -4.158 -12.162 5.813 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.368 -14.293 3.753 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.181 -12.767 2.234 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.609 -11.928 2.810 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.237 -10.426 4.965 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.121 -11.684 2.343 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.781 -8.515 5.766 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.323 -9.769 3.154 1.00 0.00 H new ATOM 0 HH TYR A 38 0.180 -7.735 4.191 1.00 0.00 H new ATOM 556 N VAL A 39 -1.506 -13.801 3.837 1.00 0.00 N ATOM 557 CA VAL A 39 -0.161 -14.201 4.212 1.00 0.00 C ATOM 558 C VAL A 39 0.665 -12.957 4.541 1.00 0.00 C ATOM 559 O VAL A 39 0.459 -12.327 5.577 1.00 0.00 O ATOM 560 CB VAL A 39 0.459 -15.054 3.102 1.00 0.00 C ATOM 561 CG1 VAL A 39 -0.019 -16.504 3.192 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.159 -14.462 1.724 1.00 0.00 C ATOM 0 H VAL A 39 -1.600 -13.468 2.877 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.183 -14.821 5.108 1.00 0.00 H new ATOM 0 HB VAL A 39 1.540 -15.049 3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.437 -17.088 2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.269 -16.923 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.104 -16.536 3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.611 -15.087 0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.920 -14.422 1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.572 -13.455 1.663 1.00 0.00 H new ATOM 572 N GLY A 40 1.583 -12.639 3.640 1.00 0.00 N ATOM 573 CA GLY A 40 2.442 -11.481 3.822 1.00 0.00 C ATOM 574 C GLY A 40 3.084 -11.060 2.499 1.00 0.00 C ATOM 575 O GLY A 40 2.436 -11.093 1.453 1.00 0.00 O ATOM 0 H GLY A 40 1.751 -13.163 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.861 -10.653 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.220 -11.712 4.550 1.00 0.00 H new ATOM 579 N ALA A 41 4.348 -10.675 2.587 1.00 0.00 N ATOM 580 CA ALA A 41 5.085 -10.249 1.410 1.00 0.00 C ATOM 581 C ALA A 41 4.589 -8.868 0.975 1.00 0.00 C ATOM 582 O ALA A 41 5.149 -7.849 1.377 1.00 0.00 O ATOM 583 CB ALA A 41 4.933 -11.296 0.305 1.00 0.00 C ATOM 0 H ALA A 41 4.881 -10.649 3.456 1.00 0.00 H new ATOM 0 HA ALA A 41 6.148 -10.163 1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.486 -10.976 -0.578 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.326 -12.252 0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.879 -11.408 0.052 1.00 0.00 H new ATOM 589 N ARG A 42 3.543 -8.878 0.161 1.00 0.00 N ATOM 590 CA ARG A 42 2.966 -7.640 -0.332 1.00 0.00 C ATOM 591 C ARG A 42 1.460 -7.803 -0.542 1.00 0.00 C ATOM 592 O ARG A 42 0.851 -7.053 -1.303 1.00 0.00 O ATOM 593 CB ARG A 42 3.615 -7.216 -1.650 1.00 0.00 C ATOM 594 CG ARG A 42 4.712 -6.176 -1.411 1.00 0.00 C ATOM 595 CD ARG A 42 6.087 -6.736 -1.780 1.00 0.00 C ATOM 596 NE ARG A 42 6.638 -7.514 -0.648 1.00 0.00 N ATOM 597 CZ ARG A 42 7.411 -6.990 0.326 1.00 0.00 C ATOM 598 NH1 ARG A 42 6.931 -6.022 1.136 1.00 0.00 N ATOM 599 NH2 ARG A 42 8.643 -7.438 0.475 1.00 0.00 N ATOM 0 H ARG A 42 3.080 -9.725 -0.169 1.00 0.00 H new ATOM 0 HA ARG A 42 3.151 -6.868 0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.038 -8.088 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.857 -6.804 -2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.508 -5.284 -2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.708 -5.872 -0.364 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.005 -7.371 -2.662 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.764 -5.921 -2.035 1.00 0.00 H new ATOM 0 HE ARG A 42 6.420 -8.509 -0.601 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.977 -5.681 1.014 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.522 -5.631 1.870 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.998 -8.169 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.241 -7.053 1.206 1.00 0.00 H new ATOM 609 N CYS A 43 0.901 -8.788 0.146 1.00 0.00 N ATOM 610 CA CYS A 43 -0.523 -9.061 0.043 1.00 0.00 C ATOM 611 C CYS A 43 -0.801 -9.651 -1.340 1.00 0.00 C ATOM 612 O CYS A 43 -1.808 -9.326 -1.966 1.00 0.00 O ATOM 613 CB CYS A 43 -1.358 -7.807 0.308 1.00 0.00 C ATOM 614 SG CYS A 43 -1.235 -7.147 2.010 1.00 0.00 S ATOM 0 H CYS A 43 1.409 -9.407 0.778 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.815 -9.781 0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.051 -7.029 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.403 -8.032 0.096 1.00 0.00 H new ATOM 619 N GLU A 44 0.111 -10.507 -1.778 1.00 0.00 N ATOM 620 CA GLU A 44 -0.024 -11.145 -3.076 1.00 0.00 C ATOM 621 C GLU A 44 -0.917 -12.382 -2.969 1.00 0.00 C ATOM 622 O GLU A 44 -1.600 -12.744 -3.926 1.00 0.00 O ATOM 623 CB GLU A 44 1.347 -11.507 -3.654 1.00 0.00 C ATOM 624 CG GLU A 44 1.226 -11.949 -5.114 1.00 0.00 C ATOM 625 CD GLU A 44 2.601 -12.016 -5.781 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.571 -12.352 -5.001 1.00 0.00 O ATOM 627 OE2 GLU A 44 2.718 -11.754 -6.988 1.00 0.00 O ATOM 0 H GLU A 44 0.946 -10.773 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.495 -10.439 -3.759 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.014 -10.647 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.795 -12.307 -3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.746 -12.926 -5.163 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.588 -11.252 -5.657 1.00 0.00 H new ATOM 634 N HIS A 45 -0.884 -12.997 -1.796 1.00 0.00 N ATOM 635 CA HIS A 45 -1.683 -14.187 -1.551 1.00 0.00 C ATOM 636 C HIS A 45 -2.324 -14.098 -0.166 1.00 0.00 C ATOM 637 O HIS A 45 -1.921 -13.278 0.658 1.00 0.00 O ATOM 638 CB HIS A 45 -0.843 -15.452 -1.736 1.00 0.00 C ATOM 639 CG HIS A 45 -0.930 -16.050 -3.120 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.683 -15.319 -4.269 1.00 0.00 N ATOM 641 CD2 HIS A 45 -1.236 -17.315 -3.527 1.00 0.00 C ATOM 642 CE1 HIS A 45 -0.838 -16.118 -5.315 1.00 0.00 C ATOM 643 NE2 HIS A 45 -1.181 -17.354 -4.853 1.00 0.00 N ATOM 0 H HIS A 45 -0.317 -12.694 -1.004 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.489 -14.246 -2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.199 -15.219 -1.517 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.163 -16.198 -1.008 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.425 -14.333 -4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.481 -18.144 -2.880 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.714 -15.839 -6.351 1.00 0.00 H new ATOM 651 N ALA A 46 -3.313 -14.953 0.049 1.00 0.00 N ATOM 652 CA ALA A 46 -4.015 -14.981 1.321 1.00 0.00 C ATOM 653 C ALA A 46 -4.410 -16.423 1.650 1.00 0.00 C ATOM 654 O ALA A 46 -4.975 -17.122 0.809 1.00 0.00 O ATOM 655 CB ALA A 46 -5.224 -14.045 1.259 1.00 0.00 C ATOM 0 H ALA A 46 -3.645 -15.632 -0.636 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.368 -14.625 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.750 -14.067 2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.887 -13.029 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.897 -14.372 0.466 1.00 0.00 H new ATOM 661 N ASP A 47 -4.098 -16.825 2.873 1.00 0.00 N ATOM 662 CA ASP A 47 -4.413 -18.170 3.322 1.00 0.00 C ATOM 663 C ASP A 47 -5.786 -18.170 3.995 1.00 0.00 C ATOM 664 O ASP A 47 -6.031 -18.950 4.914 1.00 0.00 O ATOM 665 CB ASP A 47 -3.385 -18.665 4.341 1.00 0.00 C ATOM 666 CG ASP A 47 -2.674 -19.965 3.963 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.178 -20.118 2.837 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.638 -20.858 4.894 1.00 0.00 O ATOM 0 H ASP A 47 -3.630 -16.242 3.567 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.403 -18.827 2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.635 -17.887 4.485 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.885 -18.807 5.299 1.00 0.00 H new ATOM 673 N LEU A 48 -6.647 -17.284 3.513 1.00 0.00 N ATOM 674 CA LEU A 48 -7.989 -17.172 4.057 1.00 0.00 C ATOM 675 C LEU A 48 -7.906 -17.004 5.576 1.00 0.00 C ATOM 676 O LEU A 48 -6.884 -16.565 6.100 1.00 0.00 O ATOM 677 CB LEU A 48 -8.847 -18.360 3.616 1.00 0.00 C ATOM 678 CG LEU A 48 -10.216 -18.015 3.025 1.00 0.00 C ATOM 679 CD1 LEU A 48 -10.104 -17.707 1.530 1.00 0.00 C ATOM 680 CD2 LEU A 48 -11.230 -19.125 3.308 1.00 0.00 C ATOM 0 H LEU A 48 -6.440 -16.637 2.752 1.00 0.00 H new ATOM 0 HA LEU A 48 -8.487 -16.286 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -8.287 -18.932 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -8.998 -19.013 4.476 1.00 0.00 H new ATOM 0 HG LEU A 48 -10.583 -17.112 3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.090 -17.465 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -9.435 -16.859 1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -9.707 -18.577 1.008 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.194 -18.855 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -10.882 -20.057 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -11.337 -19.254 4.385 1.00 0.00 H new ATOM 692 N LEU A 49 -8.995 -17.361 6.239 1.00 0.00 N ATOM 693 CA LEU A 49 -9.059 -17.255 7.687 1.00 0.00 C ATOM 694 C LEU A 49 -9.355 -18.633 8.283 1.00 0.00 C ATOM 695 O LEU A 49 -8.490 -19.508 8.291 1.00 0.00 O ATOM 696 CB LEU A 49 -10.064 -16.178 8.102 1.00 0.00 C ATOM 697 CG LEU A 49 -9.735 -14.750 7.661 1.00 0.00 C ATOM 698 CD1 LEU A 49 -9.994 -14.563 6.166 1.00 0.00 C ATOM 699 CD2 LEU A 49 -10.497 -13.726 8.506 1.00 0.00 C ATOM 0 H LEU A 49 -9.841 -17.724 5.800 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.098 -16.933 8.087 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -11.041 -16.446 7.699 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.153 -16.191 9.188 1.00 0.00 H new ATOM 0 HG LEU A 49 -8.671 -14.579 7.827 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -9.752 -13.539 5.880 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.371 -15.255 5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -11.044 -14.761 5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.245 -12.719 8.172 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.569 -13.888 8.394 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -10.220 -13.841 9.554 1.00 0.00 H new ATOM 711 N ALA A 50 -10.579 -18.783 8.767 1.00 0.00 N ATOM 712 CA ALA A 50 -10.999 -20.040 9.364 1.00 0.00 C ATOM 713 C ALA A 50 -11.599 -20.938 8.280 1.00 0.00 C ATOM 714 O ALA A 50 -12.366 -20.396 7.455 1.00 0.00 O ATOM 715 CB ALA A 50 -11.983 -19.761 10.502 1.00 0.00 C ATOM 0 H ALA A 50 -11.294 -18.055 8.758 1.00 0.00 H new ATOM 0 HA ALA A 50 -10.146 -20.566 9.793 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -12.298 -20.703 10.950 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -11.499 -19.144 11.259 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -12.854 -19.237 10.109 1.00 0.00 H new TER 721 ALA A 50