USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 11 HIS : no HD1:sc= -3.58! C(o=-3.6!,f=-4.6!) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 160:sc= 0.498 (180deg=0.242) USER MOD Single : A 6 ASN : amide:sc= -0.944 K(o=-0.94,f=-6.5!) USER MOD Single : A 7 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-3.5!) USER MOD Single : A 16 SER OG : rot -40:sc= 1.23 USER MOD Single : A 24 TYR OH : rot 180:sc=-0.00159 USER MOD Single : A 29 HIS : no HE2:sc= -0.387 K(o=-0.39,f=-1.7) USER MOD Single : A 34 THR OG1 : rot 180:sc=0.000249 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0213 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.882 4.355 2.547 1.00 0.00 N ATOM 2 CA GLY A 1 -6.818 5.368 2.813 1.00 0.00 C ATOM 3 C GLY A 1 -5.555 5.031 2.008 1.00 0.00 C ATOM 4 O GLY A 1 -5.509 4.049 1.287 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.583 4.378 3.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.350 4.572 1.644 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.455 3.408 2.496 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.176 6.362 2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.585 5.391 3.878 1.00 0.00 H new ATOM 10 N PHE A 2 -4.528 5.847 2.131 1.00 0.00 N ATOM 11 CA PHE A 2 -3.246 5.600 1.387 1.00 0.00 C ATOM 12 C PHE A 2 -3.509 5.554 -0.130 1.00 0.00 C ATOM 13 O PHE A 2 -2.804 4.887 -0.872 1.00 0.00 O ATOM 14 CB PHE A 2 -2.633 4.270 1.846 1.00 0.00 C ATOM 15 CG PHE A 2 -2.542 4.237 3.355 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.568 4.994 4.017 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.436 3.448 4.092 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.486 4.962 5.414 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.353 3.417 5.489 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.378 4.174 6.150 1.00 0.00 C ATOM 0 H PHE A 2 -4.524 6.680 2.720 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.552 6.413 1.599 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.242 3.438 1.492 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.641 4.148 1.411 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.880 5.603 3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.188 2.864 3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.734 5.546 5.924 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.041 2.809 6.057 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.314 4.150 7.228 1.00 0.00 H new ATOM 30 N GLY A 3 -4.516 6.262 -0.595 1.00 0.00 N ATOM 31 CA GLY A 3 -4.834 6.271 -2.054 1.00 0.00 C ATOM 32 C GLY A 3 -5.480 4.941 -2.462 1.00 0.00 C ATOM 33 O GLY A 3 -5.200 4.412 -3.520 1.00 0.00 O ATOM 0 H GLY A 3 -5.132 6.836 -0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.508 7.097 -2.282 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.924 6.434 -2.631 1.00 0.00 H new ATOM 37 N CYS A 4 -6.349 4.406 -1.637 1.00 0.00 N ATOM 38 CA CYS A 4 -7.025 3.113 -1.976 1.00 0.00 C ATOM 39 C CYS A 4 -8.455 3.399 -2.469 1.00 0.00 C ATOM 40 O CYS A 4 -8.982 4.472 -2.236 1.00 0.00 O ATOM 41 CB CYS A 4 -7.082 2.221 -0.731 1.00 0.00 C ATOM 42 SG CYS A 4 -5.499 1.365 -0.520 1.00 0.00 S ATOM 0 H CYS A 4 -6.620 4.811 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.464 2.604 -2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.301 2.824 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.889 1.495 -0.829 1.00 0.00 H new ATOM 47 N PRO A 5 -9.044 2.432 -3.145 1.00 0.00 N ATOM 48 CA PRO A 5 -8.410 1.124 -3.433 1.00 0.00 C ATOM 49 C PRO A 5 -7.430 1.207 -4.621 1.00 0.00 C ATOM 50 O PRO A 5 -7.015 0.192 -5.150 1.00 0.00 O ATOM 51 CB PRO A 5 -9.601 0.225 -3.781 1.00 0.00 C ATOM 52 CG PRO A 5 -10.746 1.164 -4.232 1.00 0.00 C ATOM 53 CD PRO A 5 -10.416 2.562 -3.679 1.00 0.00 C ATOM 0 HA PRO A 5 -7.816 0.759 -2.595 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.339 -0.475 -4.574 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.904 -0.369 -2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.823 1.186 -5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.706 0.814 -3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.468 3.321 -4.460 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.119 2.857 -2.900 1.00 0.00 H new ATOM 61 N ASN A 6 -7.061 2.399 -5.043 1.00 0.00 N ATOM 62 CA ASN A 6 -6.112 2.547 -6.190 1.00 0.00 C ATOM 63 C ASN A 6 -4.796 1.819 -5.875 1.00 0.00 C ATOM 64 O ASN A 6 -4.118 2.126 -4.910 1.00 0.00 O ATOM 65 CB ASN A 6 -5.831 4.035 -6.429 1.00 0.00 C ATOM 66 CG ASN A 6 -5.315 4.243 -7.854 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.238 3.796 -8.194 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.040 4.912 -8.706 1.00 0.00 N ATOM 0 H ASN A 6 -7.381 3.278 -4.637 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.557 2.111 -7.085 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.740 4.616 -6.273 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.095 4.396 -5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.703 5.060 -9.657 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.945 5.288 -8.421 1.00 0.00 H new ATOM 75 N ASN A 7 -4.439 0.856 -6.690 1.00 0.00 N ATOM 76 CA ASN A 7 -3.173 0.094 -6.460 1.00 0.00 C ATOM 77 C ASN A 7 -1.965 0.966 -6.820 1.00 0.00 C ATOM 78 O ASN A 7 -0.908 0.835 -6.232 1.00 0.00 O ATOM 79 CB ASN A 7 -3.174 -1.172 -7.320 1.00 0.00 C ATOM 80 CG ASN A 7 -4.017 -2.252 -6.635 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.231 -2.204 -6.664 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.422 -3.230 -6.008 1.00 0.00 N ATOM 0 H ASN A 7 -4.973 0.564 -7.508 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.108 -0.184 -5.408 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.577 -0.953 -8.309 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.154 -1.528 -7.464 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.976 -3.950 -5.545 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.403 -3.274 -5.981 1.00 0.00 H new ATOM 89 N TYR A 8 -2.117 1.863 -7.769 1.00 0.00 N ATOM 90 CA TYR A 8 -0.982 2.755 -8.154 1.00 0.00 C ATOM 91 C TYR A 8 -0.659 3.680 -6.974 1.00 0.00 C ATOM 92 O TYR A 8 0.478 3.783 -6.551 1.00 0.00 O ATOM 93 CB TYR A 8 -1.376 3.592 -9.377 1.00 0.00 C ATOM 94 CG TYR A 8 -0.149 4.248 -9.966 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.703 3.518 -10.806 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.135 5.588 -9.675 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.837 4.128 -11.352 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.271 6.197 -10.223 1.00 0.00 C ATOM 99 CZ TYR A 8 2.122 5.468 -11.062 1.00 0.00 C ATOM 100 OH TYR A 8 3.240 6.069 -11.602 1.00 0.00 O ATOM 0 H TYR A 8 -2.980 2.013 -8.292 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.106 2.156 -8.403 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.855 2.958 -10.124 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.103 4.352 -9.090 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.484 2.485 -11.032 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.521 6.151 -9.028 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.494 3.565 -11.998 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.491 7.230 -9.998 1.00 0.00 H new ATOM 0 HH TYR A 8 3.289 7.000 -11.301 1.00 0.00 H new ATOM 110 N GLN A 9 -1.662 4.340 -6.436 1.00 0.00 N ATOM 111 CA GLN A 9 -1.434 5.250 -5.272 1.00 0.00 C ATOM 112 C GLN A 9 -0.967 4.419 -4.069 1.00 0.00 C ATOM 113 O GLN A 9 -0.042 4.793 -3.372 1.00 0.00 O ATOM 114 CB GLN A 9 -2.735 5.985 -4.919 1.00 0.00 C ATOM 115 CG GLN A 9 -3.311 6.656 -6.174 1.00 0.00 C ATOM 116 CD GLN A 9 -3.688 8.108 -5.860 1.00 0.00 C ATOM 117 OE1 GLN A 9 -4.798 8.385 -5.451 1.00 0.00 O ATOM 118 NE2 GLN A 9 -2.806 9.052 -6.039 1.00 0.00 N ATOM 0 H GLN A 9 -2.629 4.285 -6.756 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.672 5.986 -5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.459 5.283 -4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.543 6.734 -4.151 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.579 6.627 -6.981 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.188 6.109 -6.520 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.874 8.821 -6.382 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.048 10.022 -5.836 1.00 0.00 H new ATOM 127 N CYS A 10 -1.594 3.284 -3.837 1.00 0.00 N ATOM 128 CA CYS A 10 -1.184 2.407 -2.696 1.00 0.00 C ATOM 129 C CYS A 10 0.269 1.967 -2.897 1.00 0.00 C ATOM 130 O CYS A 10 1.051 1.939 -1.963 1.00 0.00 O ATOM 131 CB CYS A 10 -2.082 1.170 -2.650 1.00 0.00 C ATOM 132 SG CYS A 10 -1.768 0.249 -1.122 1.00 0.00 S ATOM 0 H CYS A 10 -2.373 2.930 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.279 2.959 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.130 1.467 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.889 0.536 -3.515 1.00 0.00 H new ATOM 137 N HIS A 11 0.631 1.633 -4.116 1.00 0.00 N ATOM 138 CA HIS A 11 2.033 1.202 -4.400 1.00 0.00 C ATOM 139 C HIS A 11 2.993 2.357 -4.089 1.00 0.00 C ATOM 140 O HIS A 11 4.027 2.160 -3.480 1.00 0.00 O ATOM 141 CB HIS A 11 2.167 0.808 -5.877 1.00 0.00 C ATOM 142 CG HIS A 11 3.395 -0.045 -6.069 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.602 -0.794 -7.217 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.488 -0.281 -5.269 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.775 -1.439 -7.074 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.354 -1.161 -5.906 1.00 0.00 N ATOM 0 H HIS A 11 0.011 1.642 -4.926 1.00 0.00 H new ATOM 0 HA HIS A 11 2.280 0.343 -3.776 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.280 0.262 -6.199 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.234 1.702 -6.497 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.649 0.152 -4.293 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.196 -2.101 -7.816 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.243 -1.518 -5.555 1.00 0.00 H new ATOM 154 N ARG A 12 2.647 3.559 -4.493 1.00 0.00 N ATOM 155 CA ARG A 12 3.527 4.736 -4.213 1.00 0.00 C ATOM 156 C ARG A 12 3.719 4.871 -2.697 1.00 0.00 C ATOM 157 O ARG A 12 4.805 5.153 -2.223 1.00 0.00 O ATOM 158 CB ARG A 12 2.870 6.007 -4.769 1.00 0.00 C ATOM 159 CG ARG A 12 3.948 6.947 -5.317 1.00 0.00 C ATOM 160 CD ARG A 12 4.507 7.818 -4.187 1.00 0.00 C ATOM 161 NE ARG A 12 3.396 8.572 -3.534 1.00 0.00 N ATOM 162 CZ ARG A 12 3.434 8.806 -2.250 1.00 0.00 C ATOM 163 NH1 ARG A 12 4.068 9.855 -1.794 1.00 0.00 N ATOM 164 NH2 ARG A 12 2.838 7.988 -1.424 1.00 0.00 N ATOM 0 H ARG A 12 1.791 3.773 -5.005 1.00 0.00 H new ATOM 0 HA ARG A 12 4.497 4.595 -4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.164 5.748 -5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.302 6.507 -3.985 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.751 6.367 -5.772 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.528 7.578 -6.100 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.017 7.194 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.247 8.513 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 12 2.608 8.904 -4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.533 10.491 -2.442 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.097 10.037 -0.791 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.345 7.170 -1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.865 8.167 -0.420 1.00 0.00 H new ATOM 178 N HIS A 13 2.667 4.654 -1.939 1.00 0.00 N ATOM 179 CA HIS A 13 2.762 4.745 -0.450 1.00 0.00 C ATOM 180 C HIS A 13 3.702 3.645 0.063 1.00 0.00 C ATOM 181 O HIS A 13 4.568 3.894 0.882 1.00 0.00 O ATOM 182 CB HIS A 13 1.364 4.565 0.158 1.00 0.00 C ATOM 183 CG HIS A 13 1.466 4.466 1.658 1.00 0.00 C ATOM 184 ND1 HIS A 13 2.033 5.469 2.430 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.083 3.486 2.539 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.975 5.071 3.714 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.406 3.870 3.836 1.00 0.00 N ATOM 0 H HIS A 13 1.741 4.416 -2.294 1.00 0.00 H new ATOM 0 HA HIS A 13 3.156 5.719 -0.160 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.727 5.406 -0.117 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.896 3.666 -0.244 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.604 2.557 2.266 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.344 5.653 4.545 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.243 3.346 4.696 1.00 0.00 H new ATOM 195 N CYS A 14 3.539 2.433 -0.421 1.00 0.00 N ATOM 196 CA CYS A 14 4.423 1.309 0.024 1.00 0.00 C ATOM 197 C CYS A 14 5.885 1.647 -0.297 1.00 0.00 C ATOM 198 O CYS A 14 6.781 1.351 0.474 1.00 0.00 O ATOM 199 CB CYS A 14 4.022 0.025 -0.705 1.00 0.00 C ATOM 200 SG CYS A 14 2.388 -0.507 -0.134 1.00 0.00 S ATOM 0 H CYS A 14 2.829 2.176 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 14 4.313 1.165 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.005 0.195 -1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.757 -0.757 -0.517 1.00 0.00 H new ATOM 205 N LYS A 15 6.123 2.274 -1.429 1.00 0.00 N ATOM 206 CA LYS A 15 7.517 2.653 -1.813 1.00 0.00 C ATOM 207 C LYS A 15 8.067 3.669 -0.803 1.00 0.00 C ATOM 208 O LYS A 15 9.222 3.608 -0.422 1.00 0.00 O ATOM 209 CB LYS A 15 7.513 3.274 -3.216 1.00 0.00 C ATOM 210 CG LYS A 15 7.087 2.222 -4.248 1.00 0.00 C ATOM 211 CD LYS A 15 8.105 2.183 -5.393 1.00 0.00 C ATOM 212 CE LYS A 15 7.504 1.434 -6.589 1.00 0.00 C ATOM 213 NZ LYS A 15 8.271 0.178 -6.831 1.00 0.00 N ATOM 0 H LYS A 15 5.405 2.539 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 15 8.148 1.764 -1.814 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.831 4.123 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.505 3.654 -3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.018 1.242 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.097 2.459 -4.636 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.378 3.197 -5.686 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.019 1.689 -5.064 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.457 1.201 -6.396 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.531 2.065 -7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.862 -0.328 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.264 0.411 -7.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.223 -0.426 -5.986 1.00 0.00 H new ATOM 227 N SER A 16 7.243 4.596 -0.362 1.00 0.00 N ATOM 228 CA SER A 16 7.705 5.614 0.632 1.00 0.00 C ATOM 229 C SER A 16 8.079 4.918 1.952 1.00 0.00 C ATOM 230 O SER A 16 8.935 5.384 2.683 1.00 0.00 O ATOM 231 CB SER A 16 6.591 6.647 0.874 1.00 0.00 C ATOM 232 OG SER A 16 5.604 6.112 1.752 1.00 0.00 O ATOM 0 H SER A 16 6.269 4.688 -0.651 1.00 0.00 H new ATOM 0 HA SER A 16 8.584 6.127 0.242 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.015 7.555 1.302 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.132 6.926 -0.074 1.00 0.00 H new ATOM 0 HG SER A 16 5.445 5.171 1.530 1.00 0.00 H new ATOM 238 N ILE A 17 7.449 3.802 2.254 1.00 0.00 N ATOM 239 CA ILE A 17 7.770 3.065 3.515 1.00 0.00 C ATOM 240 C ILE A 17 9.093 2.303 3.329 1.00 0.00 C ATOM 241 O ILE A 17 9.276 1.621 2.334 1.00 0.00 O ATOM 242 CB ILE A 17 6.644 2.071 3.838 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.312 2.822 3.952 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.940 1.367 5.167 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.157 1.860 3.668 1.00 0.00 C ATOM 0 H ILE A 17 6.726 3.373 1.677 1.00 0.00 H new ATOM 0 HA ILE A 17 7.865 3.774 4.338 1.00 0.00 H new ATOM 0 HB ILE A 17 6.581 1.331 3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.207 3.248 4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.289 3.653 3.246 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.139 0.663 5.392 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.885 0.829 5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.007 2.108 5.964 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.210 2.394 3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.260 1.455 2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.177 1.044 4.391 1.00 0.00 H new ATOM 257 N PRO A 18 9.978 2.444 4.292 1.00 0.00 N ATOM 258 CA PRO A 18 11.301 1.786 4.266 1.00 0.00 C ATOM 259 C PRO A 18 11.177 0.295 4.614 1.00 0.00 C ATOM 260 O PRO A 18 10.486 -0.082 5.546 1.00 0.00 O ATOM 261 CB PRO A 18 12.100 2.539 5.334 1.00 0.00 C ATOM 262 CG PRO A 18 11.063 3.182 6.283 1.00 0.00 C ATOM 263 CD PRO A 18 9.742 3.271 5.497 1.00 0.00 C ATOM 0 HA PRO A 18 11.774 1.821 3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.756 1.860 5.879 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.735 3.300 4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.938 2.581 7.184 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.391 4.171 6.602 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.904 2.892 6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.505 4.301 5.232 1.00 0.00 H new ATOM 271 N GLY A 19 11.844 -0.551 3.865 1.00 0.00 N ATOM 272 CA GLY A 19 11.781 -2.021 4.130 1.00 0.00 C ATOM 273 C GLY A 19 10.630 -2.653 3.335 1.00 0.00 C ATOM 274 O GLY A 19 10.162 -3.727 3.666 1.00 0.00 O ATOM 0 H GLY A 19 12.433 -0.283 3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.725 -2.489 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.638 -2.200 5.196 1.00 0.00 H new ATOM 278 N ARG A 20 10.174 -2.000 2.288 1.00 0.00 N ATOM 279 CA ARG A 20 9.056 -2.561 1.467 1.00 0.00 C ATOM 280 C ARG A 20 9.397 -2.434 -0.025 1.00 0.00 C ATOM 281 O ARG A 20 10.307 -1.718 -0.406 1.00 0.00 O ATOM 282 CB ARG A 20 7.762 -1.788 1.762 1.00 0.00 C ATOM 283 CG ARG A 20 7.374 -1.949 3.239 1.00 0.00 C ATOM 284 CD ARG A 20 6.988 -3.407 3.521 1.00 0.00 C ATOM 285 NE ARG A 20 5.881 -3.454 4.526 1.00 0.00 N ATOM 286 CZ ARG A 20 6.080 -3.023 5.746 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.791 -3.734 6.581 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.570 -1.879 6.125 1.00 0.00 N ATOM 0 H ARG A 20 10.532 -1.100 1.968 1.00 0.00 H new ATOM 0 HA ARG A 20 8.917 -3.612 1.719 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.899 -0.732 1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.957 -2.155 1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.207 -1.654 3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.540 -1.290 3.479 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.674 -3.895 2.598 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.853 -3.956 3.893 1.00 0.00 H new ATOM 0 HE ARG A 20 4.968 -3.823 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.190 -4.624 6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.947 -3.399 7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.018 -1.325 5.470 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.724 -1.542 7.075 1.00 0.00 H new ATOM 302 N CYS A 21 8.665 -3.120 -0.871 1.00 0.00 N ATOM 303 CA CYS A 21 8.927 -3.042 -2.342 1.00 0.00 C ATOM 304 C CYS A 21 7.635 -2.644 -3.065 1.00 0.00 C ATOM 305 O CYS A 21 7.593 -1.656 -3.779 1.00 0.00 O ATOM 306 CB CYS A 21 9.407 -4.404 -2.857 1.00 0.00 C ATOM 307 SG CYS A 21 10.943 -4.185 -3.790 1.00 0.00 S ATOM 0 H CYS A 21 7.895 -3.733 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 21 9.699 -2.297 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.570 -5.085 -2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.644 -4.855 -3.491 1.00 0.00 H new ATOM 312 N GLY A 22 6.582 -3.401 -2.872 1.00 0.00 N ATOM 313 CA GLY A 22 5.280 -3.079 -3.528 1.00 0.00 C ATOM 314 C GLY A 22 4.129 -3.373 -2.556 1.00 0.00 C ATOM 315 O GLY A 22 4.339 -3.905 -1.477 1.00 0.00 O ATOM 0 H GLY A 22 6.571 -4.234 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.260 -2.030 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.163 -3.670 -4.436 1.00 0.00 H new ATOM 319 N GLY A 23 2.918 -3.038 -2.928 1.00 0.00 N ATOM 320 CA GLY A 23 1.760 -3.304 -2.019 1.00 0.00 C ATOM 321 C GLY A 23 0.441 -3.271 -2.796 1.00 0.00 C ATOM 322 O GLY A 23 0.416 -3.176 -4.011 1.00 0.00 O ATOM 0 H GLY A 23 2.682 -2.595 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.882 -4.276 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.738 -2.559 -1.223 1.00 0.00 H new ATOM 326 N TYR A 24 -0.657 -3.354 -2.084 1.00 0.00 N ATOM 327 CA TYR A 24 -2.004 -3.337 -2.735 1.00 0.00 C ATOM 328 C TYR A 24 -3.066 -2.892 -1.717 1.00 0.00 C ATOM 329 O TYR A 24 -2.783 -2.725 -0.544 1.00 0.00 O ATOM 330 CB TYR A 24 -2.336 -4.748 -3.245 1.00 0.00 C ATOM 331 CG TYR A 24 -2.465 -5.700 -2.075 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.324 -6.291 -1.518 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.730 -5.985 -1.546 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.449 -7.167 -0.433 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.854 -6.859 -0.462 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.715 -7.450 0.095 1.00 0.00 C ATOM 337 OH TYR A 24 -2.840 -8.311 1.166 1.00 0.00 O ATOM 0 H TYR A 24 -0.677 -3.434 -1.067 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.997 -2.638 -3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.265 -4.729 -3.814 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.554 -5.093 -3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.348 -6.071 -1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.610 -5.529 -1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.570 -7.624 -0.004 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.830 -7.078 -0.054 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.786 -8.397 1.408 1.00 0.00 H new ATOM 347 N CYS A 25 -4.287 -2.714 -2.158 1.00 0.00 N ATOM 348 CA CYS A 25 -5.379 -2.292 -1.224 1.00 0.00 C ATOM 349 C CYS A 25 -6.235 -3.511 -0.862 1.00 0.00 C ATOM 350 O CYS A 25 -6.819 -4.143 -1.726 1.00 0.00 O ATOM 351 CB CYS A 25 -6.257 -1.231 -1.896 1.00 0.00 C ATOM 352 SG CYS A 25 -5.284 0.265 -2.202 1.00 0.00 S ATOM 0 H CYS A 25 -4.576 -2.843 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.939 -1.871 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.654 -1.616 -2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.111 -0.997 -1.261 1.00 0.00 H new ATOM 357 N GLY A 26 -6.312 -3.847 0.403 1.00 0.00 N ATOM 358 CA GLY A 26 -7.127 -5.028 0.826 1.00 0.00 C ATOM 359 C GLY A 26 -7.226 -5.078 2.355 1.00 0.00 C ATOM 360 O GLY A 26 -6.267 -4.805 3.056 1.00 0.00 O ATOM 0 H GLY A 26 -5.844 -3.352 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.124 -4.966 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.673 -5.946 0.453 1.00 0.00 H new ATOM 364 N GLY A 27 -8.381 -5.431 2.870 1.00 0.00 N ATOM 365 CA GLY A 27 -8.560 -5.507 4.351 1.00 0.00 C ATOM 366 C GLY A 27 -9.848 -4.786 4.748 1.00 0.00 C ATOM 367 O GLY A 27 -10.914 -5.375 4.777 1.00 0.00 O ATOM 0 H GLY A 27 -9.209 -5.670 2.324 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.601 -6.549 4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.707 -5.053 4.855 1.00 0.00 H new ATOM 371 N TRP A 28 -9.754 -3.515 5.055 1.00 0.00 N ATOM 372 CA TRP A 28 -10.962 -2.736 5.457 1.00 0.00 C ATOM 373 C TRP A 28 -11.626 -2.142 4.209 1.00 0.00 C ATOM 374 O TRP A 28 -11.250 -1.084 3.735 1.00 0.00 O ATOM 375 CB TRP A 28 -10.546 -1.612 6.415 1.00 0.00 C ATOM 376 CG TRP A 28 -11.759 -0.910 6.944 1.00 0.00 C ATOM 377 CD1 TRP A 28 -12.549 -1.366 7.943 1.00 0.00 C ATOM 378 CD2 TRP A 28 -12.328 0.365 6.525 1.00 0.00 C ATOM 379 NE1 TRP A 28 -13.561 -0.451 8.167 1.00 0.00 N ATOM 380 CE2 TRP A 28 -13.467 0.634 7.318 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.968 1.307 5.544 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -14.223 1.794 7.147 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.726 2.476 5.368 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.849 2.719 6.168 1.00 0.00 C ATOM 0 H TRP A 28 -8.884 -2.982 5.044 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.672 -3.392 5.960 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.966 -2.024 7.241 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.902 -0.901 5.896 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -12.412 -2.294 8.478 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -14.288 -0.564 8.873 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -11.103 1.130 4.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -15.089 1.976 7.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.441 3.192 4.611 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.426 3.621 6.029 1.00 0.00 H new ATOM 395 N HIS A 29 -12.616 -2.826 3.679 1.00 0.00 N ATOM 396 CA HIS A 29 -13.337 -2.330 2.463 1.00 0.00 C ATOM 397 C HIS A 29 -12.338 -2.088 1.319 1.00 0.00 C ATOM 398 O HIS A 29 -12.519 -1.200 0.502 1.00 0.00 O ATOM 399 CB HIS A 29 -14.069 -1.026 2.811 1.00 0.00 C ATOM 400 CG HIS A 29 -14.977 -1.261 3.989 1.00 0.00 C ATOM 401 ND1 HIS A 29 -15.293 -0.258 4.889 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.626 -2.385 4.438 1.00 0.00 C ATOM 403 CE1 HIS A 29 -16.096 -0.792 5.828 1.00 0.00 C ATOM 404 NE2 HIS A 29 -16.332 -2.086 5.599 1.00 0.00 N ATOM 0 H HIS A 29 -12.957 -3.716 4.042 1.00 0.00 H new ATOM 0 HA HIS A 29 -14.061 -3.077 2.137 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.348 -0.242 3.044 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.648 -0.681 1.954 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.975 0.710 4.848 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.593 -3.354 3.962 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -16.500 -0.241 6.664 1.00 0.00 H new ATOM 412 N ARG A 30 -11.287 -2.878 1.258 1.00 0.00 N ATOM 413 CA ARG A 30 -10.259 -2.713 0.182 1.00 0.00 C ATOM 414 C ARG A 30 -9.664 -1.294 0.243 1.00 0.00 C ATOM 415 O ARG A 30 -9.247 -0.738 -0.759 1.00 0.00 O ATOM 416 CB ARG A 30 -10.913 -2.959 -1.183 1.00 0.00 C ATOM 417 CG ARG A 30 -9.834 -3.279 -2.223 1.00 0.00 C ATOM 418 CD ARG A 30 -10.404 -4.225 -3.282 1.00 0.00 C ATOM 419 NE ARG A 30 -11.335 -3.477 -4.176 1.00 0.00 N ATOM 420 CZ ARG A 30 -12.616 -3.443 -3.912 1.00 0.00 C ATOM 421 NH1 ARG A 30 -13.303 -4.556 -3.860 1.00 0.00 N ATOM 422 NH2 ARG A 30 -13.208 -2.297 -3.701 1.00 0.00 N ATOM 0 H ARG A 30 -11.099 -3.635 1.915 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.454 -3.434 0.328 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.621 -3.785 -1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.478 -2.079 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.484 -2.360 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.972 -3.737 -1.738 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.595 -4.661 -3.867 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.930 -5.050 -2.801 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.972 -2.991 -4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.840 -5.450 -4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.302 -4.530 -3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.671 -1.431 -3.742 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.207 -2.269 -3.495 1.00 0.00 H new ATOM 436 N LEU A 31 -9.620 -0.705 1.418 1.00 0.00 N ATOM 437 CA LEU A 31 -9.057 0.672 1.560 1.00 0.00 C ATOM 438 C LEU A 31 -7.734 0.630 2.342 1.00 0.00 C ATOM 439 O LEU A 31 -6.969 1.577 2.318 1.00 0.00 O ATOM 440 CB LEU A 31 -10.064 1.562 2.294 1.00 0.00 C ATOM 441 CG LEU A 31 -11.216 1.918 1.349 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.287 2.694 2.116 1.00 0.00 C ATOM 443 CD2 LEU A 31 -10.689 2.782 0.197 1.00 0.00 C ATOM 0 H LEU A 31 -9.952 -1.124 2.286 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.864 1.080 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.448 1.046 3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.574 2.470 2.646 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.648 1.001 0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.106 2.947 1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.666 2.080 2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.854 3.609 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.510 3.034 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.254 3.697 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.927 2.229 -0.353 1.00 0.00 H new ATOM 455 N ARG A 32 -7.453 -0.461 3.026 1.00 0.00 N ATOM 456 CA ARG A 32 -6.175 -0.568 3.796 1.00 0.00 C ATOM 457 C ARG A 32 -5.035 -0.922 2.832 1.00 0.00 C ATOM 458 O ARG A 32 -5.199 -1.738 1.940 1.00 0.00 O ATOM 459 CB ARG A 32 -6.308 -1.668 4.858 1.00 0.00 C ATOM 460 CG ARG A 32 -5.050 -1.702 5.734 1.00 0.00 C ATOM 461 CD ARG A 32 -4.856 -3.112 6.297 1.00 0.00 C ATOM 462 NE ARG A 32 -3.427 -3.517 6.148 1.00 0.00 N ATOM 463 CZ ARG A 32 -2.569 -3.260 7.100 1.00 0.00 C ATOM 464 NH1 ARG A 32 -2.752 -3.756 8.297 1.00 0.00 N ATOM 465 NH2 ARG A 32 -1.528 -2.511 6.852 1.00 0.00 N ATOM 0 H ARG A 32 -8.058 -1.280 3.081 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.960 0.382 4.285 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.187 -1.485 5.476 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.453 -2.635 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.178 -1.410 5.148 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.142 -0.983 6.548 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.144 -3.138 7.348 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.501 -3.816 5.772 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.119 -3.995 5.301 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.564 -4.343 8.487 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.082 -3.556 9.040 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.386 -2.128 5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.857 -2.309 7.593 1.00 0.00 H new ATOM 479 N CYS A 33 -3.884 -0.314 3.003 1.00 0.00 N ATOM 480 CA CYS A 33 -2.730 -0.610 2.097 1.00 0.00 C ATOM 481 C CYS A 33 -1.843 -1.695 2.715 1.00 0.00 C ATOM 482 O CYS A 33 -1.357 -1.560 3.827 1.00 0.00 O ATOM 483 CB CYS A 33 -1.903 0.660 1.876 1.00 0.00 C ATOM 484 SG CYS A 33 -2.436 1.466 0.344 1.00 0.00 S ATOM 0 H CYS A 33 -3.695 0.374 3.731 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.115 -0.963 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.027 1.339 2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.843 0.412 1.820 1.00 0.00 H new ATOM 489 N THR A 34 -1.628 -2.768 1.993 1.00 0.00 N ATOM 490 CA THR A 34 -0.772 -3.876 2.506 1.00 0.00 C ATOM 491 C THR A 34 0.499 -3.962 1.649 1.00 0.00 C ATOM 492 O THR A 34 0.446 -4.299 0.479 1.00 0.00 O ATOM 493 CB THR A 34 -1.549 -5.196 2.422 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.720 -5.109 3.227 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.673 -6.348 2.920 1.00 0.00 C ATOM 0 H THR A 34 -2.014 -2.922 1.062 1.00 0.00 H new ATOM 0 HA THR A 34 -0.498 -3.688 3.544 1.00 0.00 H new ATOM 0 HB THR A 34 -1.830 -5.381 1.385 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.218 -5.951 3.172 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.231 -7.282 2.858 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.222 -6.418 2.302 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.386 -6.165 3.955 1.00 0.00 H new ATOM 503 N CYS A 35 1.636 -3.656 2.226 1.00 0.00 N ATOM 504 CA CYS A 35 2.919 -3.711 1.456 1.00 0.00 C ATOM 505 C CYS A 35 3.720 -4.952 1.869 1.00 0.00 C ATOM 506 O CYS A 35 3.674 -5.380 3.009 1.00 0.00 O ATOM 507 CB CYS A 35 3.751 -2.455 1.740 1.00 0.00 C ATOM 508 SG CYS A 35 2.671 -1.002 1.804 1.00 0.00 S ATOM 0 H CYS A 35 1.731 -3.370 3.200 1.00 0.00 H new ATOM 0 HA CYS A 35 2.690 -3.762 0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.282 -2.566 2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.505 -2.325 0.964 1.00 0.00 H new ATOM 513 N TYR A 36 4.459 -5.526 0.948 1.00 0.00 N ATOM 514 CA TYR A 36 5.273 -6.741 1.277 1.00 0.00 C ATOM 515 C TYR A 36 6.770 -6.405 1.220 1.00 0.00 C ATOM 516 O TYR A 36 7.193 -5.502 0.517 1.00 0.00 O ATOM 517 CB TYR A 36 4.961 -7.882 0.289 1.00 0.00 C ATOM 518 CG TYR A 36 4.689 -7.333 -1.096 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.754 -7.047 -1.960 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.371 -7.112 -1.514 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.500 -6.541 -3.241 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.117 -6.607 -2.795 1.00 0.00 C ATOM 523 CZ TYR A 36 4.182 -6.321 -3.657 1.00 0.00 C ATOM 524 OH TYR A 36 3.933 -5.821 -4.919 1.00 0.00 O ATOM 0 H TYR A 36 4.534 -5.205 -0.017 1.00 0.00 H new ATOM 0 HA TYR A 36 5.015 -7.066 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.800 -8.577 0.252 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.096 -8.446 0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.771 -7.217 -1.638 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.550 -7.331 -0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.321 -6.321 -3.907 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.100 -6.438 -3.118 1.00 0.00 H new ATOM 0 HH TYR A 36 2.966 -5.729 -5.049 1.00 0.00 H new ATOM 534 N ARG A 37 7.574 -7.134 1.963 1.00 0.00 N ATOM 535 CA ARG A 37 9.050 -6.878 1.971 1.00 0.00 C ATOM 536 C ARG A 37 9.670 -7.370 0.657 1.00 0.00 C ATOM 537 O ARG A 37 9.224 -8.340 0.070 1.00 0.00 O ATOM 538 CB ARG A 37 9.699 -7.616 3.149 1.00 0.00 C ATOM 539 CG ARG A 37 9.506 -6.806 4.437 1.00 0.00 C ATOM 540 CD ARG A 37 10.786 -6.859 5.281 1.00 0.00 C ATOM 541 NE ARG A 37 10.747 -8.046 6.186 1.00 0.00 N ATOM 542 CZ ARG A 37 11.610 -8.157 7.162 1.00 0.00 C ATOM 543 NH1 ARG A 37 12.818 -8.597 6.918 1.00 0.00 N ATOM 544 NH2 ARG A 37 11.265 -7.827 8.379 1.00 0.00 N ATOM 0 H ARG A 37 7.268 -7.898 2.566 1.00 0.00 H new ATOM 0 HA ARG A 37 9.224 -5.807 2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.255 -8.605 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.762 -7.764 2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.262 -5.772 4.194 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.667 -7.206 5.007 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.659 -6.915 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.883 -5.946 5.868 1.00 0.00 H new ATOM 0 HE ARG A 37 10.045 -8.772 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 37 13.085 -8.853 5.967 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.492 -8.684 7.678 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.323 -7.483 8.567 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.938 -7.913 9.141 1.00 0.00 H new ATOM 558 N CYS A 38 10.697 -6.699 0.198 1.00 0.00 N ATOM 559 CA CYS A 38 11.365 -7.103 -1.076 1.00 0.00 C ATOM 560 C CYS A 38 12.321 -8.274 -0.812 1.00 0.00 C ATOM 561 O CYS A 38 13.059 -8.276 0.156 1.00 0.00 O ATOM 562 CB CYS A 38 12.153 -5.916 -1.632 1.00 0.00 C ATOM 563 SG CYS A 38 11.987 -5.875 -3.433 1.00 0.00 S ATOM 0 H CYS A 38 11.104 -5.883 0.655 1.00 0.00 H new ATOM 0 HA CYS A 38 10.610 -7.413 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.783 -4.986 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.204 -6.001 -1.354 1.00 0.00 H new