USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 252 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 8 SER OG : rot 180:sc= 0.895 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0.0166 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.77 K(o=2.7,f=-4!) USER MOD Single : A 3 THR OG1 : rot -150:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.684 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -51:sc= 0.722 USER MOD Single : A 25 ASN : amide:sc= 0.113 K(o=0.11,f=-4.8!) USER MOD Single : A 30 ASN : amide:sc= -0.0291 K(o=-0.029,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -6.980 2.434 -4.345 1.00 0.00 N ATOM 28 CA PRO A 2 -6.291 1.263 -4.862 1.00 0.00 C ATOM 29 C PRO A 2 -5.328 1.648 -5.988 1.00 0.00 C ATOM 30 O PRO A 2 -5.545 2.640 -6.682 1.00 0.00 O ATOM 31 CB PRO A 2 -7.395 0.326 -5.320 1.00 0.00 C ATOM 32 CG PRO A 2 -8.638 1.188 -5.472 1.00 0.00 C ATOM 33 CD PRO A 2 -8.370 2.517 -4.785 1.00 0.00 C ATOM 0 HA PRO A 2 -5.663 0.780 -4.114 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.134 -0.153 -6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.558 -0.470 -4.593 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.869 1.343 -6.526 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.502 0.695 -5.026 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.520 3.353 -5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.044 2.670 -3.942 1.00 0.00 H new ATOM 41 N THR A 3 -4.288 0.842 -6.134 1.00 0.00 N ATOM 42 CA THR A 3 -3.289 1.088 -7.160 1.00 0.00 C ATOM 43 C THR A 3 -3.085 -0.164 -8.017 1.00 0.00 C ATOM 44 O THR A 3 -3.931 -1.056 -8.030 1.00 0.00 O ATOM 45 CB THR A 3 -2.010 1.568 -6.472 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.719 0.543 -5.526 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.240 2.813 -5.613 1.00 0.00 C ATOM 0 H THR A 3 -4.115 0.018 -5.559 1.00 0.00 H new ATOM 0 HA THR A 3 -3.615 1.867 -7.849 1.00 0.00 H new ATOM 0 HB THR A 3 -1.251 1.781 -7.225 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.255 0.932 -4.755 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.301 3.112 -5.147 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.609 3.625 -6.240 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.974 2.590 -4.839 1.00 0.00 H new ATOM 55 N ASP A 4 -1.956 -0.190 -8.710 1.00 0.00 N ATOM 56 CA ASP A 4 -1.567 -1.371 -9.461 1.00 0.00 C ATOM 57 C ASP A 4 -0.244 -1.908 -8.910 1.00 0.00 C ATOM 58 O ASP A 4 0.380 -2.776 -9.518 1.00 0.00 O ATOM 59 CB ASP A 4 -1.363 -1.041 -10.940 1.00 0.00 C ATOM 60 CG ASP A 4 -0.211 -0.078 -11.235 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.309 0.593 -10.331 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.157 -0.030 -12.471 1.00 0.00 O ATOM 0 H ASP A 4 -1.299 0.588 -8.767 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.362 -2.110 -9.363 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.188 -1.970 -11.483 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.285 -0.611 -11.331 1.00 0.00 H new ATOM 68 N ILE A 5 0.144 -1.368 -7.763 1.00 0.00 N ATOM 69 CA ILE A 5 1.368 -1.800 -7.110 1.00 0.00 C ATOM 70 C ILE A 5 1.141 -3.169 -6.466 1.00 0.00 C ATOM 71 O ILE A 5 0.377 -3.290 -5.508 1.00 0.00 O ATOM 72 CB ILE A 5 1.858 -0.733 -6.129 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.145 0.585 -6.852 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.069 -1.230 -5.338 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.132 1.761 -5.873 1.00 0.00 C ATOM 0 H ILE A 5 -0.367 -0.636 -7.270 1.00 0.00 H new ATOM 0 HA ILE A 5 2.168 -1.919 -7.841 1.00 0.00 H new ATOM 0 HB ILE A 5 1.063 -0.539 -5.409 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.115 0.529 -7.346 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.399 0.747 -7.630 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.397 -0.452 -4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.795 -2.122 -4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.879 -1.470 -6.026 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.339 2.686 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.153 1.829 -5.399 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.895 1.608 -5.110 1.00 0.00 H new ATOM 87 N LYS A 6 1.816 -4.167 -7.016 1.00 0.00 N ATOM 88 CA LYS A 6 1.579 -5.544 -6.615 1.00 0.00 C ATOM 89 C LYS A 6 2.178 -5.776 -5.227 1.00 0.00 C ATOM 90 O LYS A 6 3.213 -5.204 -4.890 1.00 0.00 O ATOM 91 CB LYS A 6 2.102 -6.509 -7.680 1.00 0.00 C ATOM 92 CG LYS A 6 1.685 -7.948 -7.367 1.00 0.00 C ATOM 93 CD LYS A 6 2.007 -8.879 -8.539 1.00 0.00 C ATOM 94 CE LYS A 6 3.514 -9.119 -8.650 1.00 0.00 C ATOM 95 NZ LYS A 6 3.800 -10.157 -9.665 1.00 0.00 N ATOM 0 H LYS A 6 2.528 -4.050 -7.737 1.00 0.00 H new ATOM 0 HA LYS A 6 0.510 -5.740 -6.538 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.718 -6.220 -8.658 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.189 -6.445 -7.732 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.201 -8.293 -6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.617 -7.983 -7.153 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.492 -9.830 -8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.635 -8.444 -9.467 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.017 -8.190 -8.919 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.911 -9.428 -7.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.827 -10.308 -9.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.336 -11.047 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.439 -9.847 -10.590 1.00 0.00 H new ATOM 109 N CYS A 7 1.500 -6.616 -4.458 1.00 0.00 N ATOM 110 CA CYS A 7 1.960 -6.942 -3.119 1.00 0.00 C ATOM 111 C CYS A 7 1.439 -8.336 -2.759 1.00 0.00 C ATOM 112 O CYS A 7 0.419 -8.776 -3.286 1.00 0.00 O ATOM 113 CB CYS A 7 1.525 -5.889 -2.099 1.00 0.00 C ATOM 114 SG CYS A 7 -0.264 -5.503 -2.110 1.00 0.00 S ATOM 0 H CYS A 7 0.636 -7.080 -4.737 1.00 0.00 H new ATOM 0 HA CYS A 7 3.050 -6.945 -3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.802 -6.233 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.082 -4.971 -2.286 1.00 0.00 H new ATOM 119 N SER A 8 2.164 -8.989 -1.862 1.00 0.00 N ATOM 120 CA SER A 8 1.712 -10.258 -1.318 1.00 0.00 C ATOM 121 C SER A 8 1.094 -10.045 0.066 1.00 0.00 C ATOM 122 O SER A 8 0.281 -10.849 0.517 1.00 0.00 O ATOM 123 CB SER A 8 2.864 -11.263 -1.235 1.00 0.00 C ATOM 124 OG SER A 8 4.045 -10.678 -0.695 1.00 0.00 O ATOM 0 H SER A 8 3.060 -8.663 -1.499 1.00 0.00 H new ATOM 0 HA SER A 8 0.955 -10.667 -1.988 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.563 -12.109 -0.617 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.076 -11.655 -2.230 1.00 0.00 H new ATOM 0 HG SER A 8 4.756 -11.352 -0.657 1.00 0.00 H new ATOM 130 N GLU A 9 1.504 -8.955 0.699 1.00 0.00 N ATOM 131 CA GLU A 9 1.120 -8.702 2.078 1.00 0.00 C ATOM 132 C GLU A 9 1.031 -7.197 2.336 1.00 0.00 C ATOM 133 O GLU A 9 1.546 -6.398 1.556 1.00 0.00 O ATOM 134 CB GLU A 9 2.096 -9.369 3.049 1.00 0.00 C ATOM 135 CG GLU A 9 1.732 -10.839 3.270 1.00 0.00 C ATOM 136 CD GLU A 9 2.519 -11.747 2.322 1.00 0.00 C ATOM 137 OE1 GLU A 9 3.738 -11.572 2.165 1.00 0.00 O ATOM 138 OE2 GLU A 9 1.821 -12.659 1.736 1.00 0.00 O ATOM 0 H GLU A 9 2.098 -8.238 0.283 1.00 0.00 H new ATOM 0 HA GLU A 9 0.136 -9.138 2.247 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.111 -9.297 2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.084 -8.841 4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.940 -11.118 4.303 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.663 -10.981 3.111 1.00 0.00 H new ATOM 146 N SER A 10 0.374 -6.856 3.434 1.00 0.00 N ATOM 147 CA SER A 10 -0.062 -5.487 3.651 1.00 0.00 C ATOM 148 C SER A 10 1.107 -4.639 4.156 1.00 0.00 C ATOM 149 O SER A 10 1.195 -3.451 3.851 1.00 0.00 O ATOM 150 CB SER A 10 -1.226 -5.429 4.642 1.00 0.00 C ATOM 151 OG SER A 10 -2.453 -5.848 4.050 1.00 0.00 O ATOM 0 H SER A 10 0.133 -7.504 4.184 1.00 0.00 H new ATOM 0 HA SER A 10 -0.410 -5.085 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.003 -6.062 5.501 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.333 -4.411 5.016 1.00 0.00 H new ATOM 0 HG SER A 10 -3.171 -5.798 4.715 1.00 0.00 H new ATOM 157 N TYR A 11 1.977 -5.283 4.921 1.00 0.00 N ATOM 158 CA TYR A 11 3.104 -4.588 5.521 1.00 0.00 C ATOM 159 C TYR A 11 4.152 -4.231 4.467 1.00 0.00 C ATOM 160 O TYR A 11 5.092 -3.488 4.748 1.00 0.00 O ATOM 161 CB TYR A 11 3.717 -5.569 6.523 1.00 0.00 C ATOM 162 CG TYR A 11 4.522 -6.697 5.876 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.821 -6.473 5.468 1.00 0.00 C ATOM 164 CD2 TYR A 11 3.949 -7.941 5.699 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.579 -7.535 4.858 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.706 -9.003 5.090 1.00 0.00 C ATOM 167 CZ TYR A 11 5.983 -8.747 4.699 1.00 0.00 C ATOM 168 OH TYR A 11 6.699 -9.752 4.124 1.00 0.00 O ATOM 0 H TYR A 11 1.924 -6.278 5.139 1.00 0.00 H new ATOM 0 HA TYR A 11 2.778 -3.660 5.990 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.365 -5.018 7.205 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.919 -6.005 7.124 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.270 -5.500 5.606 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.932 -8.117 6.018 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.597 -7.373 4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.270 -9.981 4.947 1.00 0.00 H new ATOM 0 HH TYR A 11 6.147 -10.560 4.075 1.00 0.00 H new ATOM 178 N GLN A 12 3.957 -4.778 3.276 1.00 0.00 N ATOM 179 CA GLN A 12 4.787 -4.413 2.140 1.00 0.00 C ATOM 180 C GLN A 12 4.345 -3.063 1.572 1.00 0.00 C ATOM 181 O GLN A 12 5.153 -2.327 1.008 1.00 0.00 O ATOM 182 CB GLN A 12 4.752 -5.498 1.063 1.00 0.00 C ATOM 183 CG GLN A 12 5.301 -6.822 1.601 1.00 0.00 C ATOM 184 CD GLN A 12 4.901 -7.990 0.697 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.304 -7.818 -0.353 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.262 -9.182 1.161 1.00 0.00 N ATOM 0 H GLN A 12 3.237 -5.471 3.073 1.00 0.00 H new ATOM 0 HA GLN A 12 5.818 -4.322 2.483 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.728 -5.639 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.339 -5.180 0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.387 -6.767 1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.925 -6.993 2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.760 -9.254 2.048 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.041 -10.024 0.630 1.00 0.00 H new ATOM 195 N CYS A 13 3.061 -2.778 1.741 1.00 0.00 N ATOM 196 CA CYS A 13 2.466 -1.610 1.115 1.00 0.00 C ATOM 197 C CYS A 13 2.700 -0.404 2.028 1.00 0.00 C ATOM 198 O CYS A 13 2.976 0.696 1.552 1.00 0.00 O ATOM 199 CB CYS A 13 0.979 -1.821 0.821 1.00 0.00 C ATOM 200 SG CYS A 13 0.616 -3.156 -0.377 1.00 0.00 S ATOM 0 H CYS A 13 2.417 -3.336 2.302 1.00 0.00 H new ATOM 0 HA CYS A 13 2.939 -1.432 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.466 -2.042 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.562 -0.888 0.442 1.00 0.00 H new ATOM 205 N PHE A 14 2.584 -0.652 3.324 1.00 0.00 N ATOM 206 CA PHE A 14 2.394 0.427 4.279 1.00 0.00 C ATOM 207 C PHE A 14 3.516 1.462 4.165 1.00 0.00 C ATOM 208 O PHE A 14 3.255 2.663 4.138 1.00 0.00 O ATOM 209 CB PHE A 14 2.433 -0.198 5.674 1.00 0.00 C ATOM 210 CG PHE A 14 3.233 0.611 6.697 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.878 1.893 6.978 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.301 0.049 7.325 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.620 2.646 7.927 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.043 0.801 8.274 1.00 0.00 C ATOM 215 CZ PHE A 14 4.687 2.083 8.555 1.00 0.00 C ATOM 0 H PHE A 14 2.618 -1.585 3.736 1.00 0.00 H new ATOM 0 HA PHE A 14 1.448 0.932 4.087 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.412 -0.315 6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.862 -1.197 5.601 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.031 2.340 6.479 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.585 -0.969 7.102 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.337 3.664 8.150 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.890 0.355 8.773 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.252 2.654 9.277 1.00 0.00 H new ATOM 225 N PRO A 15 4.771 0.944 4.100 1.00 0.00 N ATOM 226 CA PRO A 15 5.935 1.811 4.043 1.00 0.00 C ATOM 227 C PRO A 15 6.086 2.440 2.657 1.00 0.00 C ATOM 228 O PRO A 15 6.607 3.546 2.526 1.00 0.00 O ATOM 229 CB PRO A 15 7.108 0.920 4.421 1.00 0.00 C ATOM 230 CG PRO A 15 6.627 -0.508 4.221 1.00 0.00 C ATOM 231 CD PRO A 15 5.115 -0.475 4.077 1.00 0.00 C ATOM 0 HA PRO A 15 5.859 2.659 4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.976 1.131 3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.410 1.089 5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.085 -0.944 3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.916 -1.130 5.068 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.796 -0.945 3.147 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.628 -1.014 4.890 1.00 0.00 H new ATOM 239 N VAL A 16 5.619 1.707 1.656 1.00 0.00 N ATOM 240 CA VAL A 16 5.670 2.190 0.287 1.00 0.00 C ATOM 241 C VAL A 16 4.703 3.365 0.129 1.00 0.00 C ATOM 242 O VAL A 16 4.989 4.316 -0.597 1.00 0.00 O ATOM 243 CB VAL A 16 5.382 1.043 -0.684 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.222 1.394 -1.617 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.634 0.673 -1.481 1.00 0.00 C ATOM 0 H VAL A 16 5.204 0.782 1.767 1.00 0.00 H new ATOM 0 HA VAL A 16 6.668 2.557 0.048 1.00 0.00 H new ATOM 0 HB VAL A 16 5.089 0.172 -0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.038 0.562 -2.297 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.326 1.586 -1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.475 2.284 -2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.402 -0.145 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.971 1.538 -2.052 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.422 0.361 -0.796 1.00 0.00 H new ATOM 255 N CYS A 17 3.577 3.261 0.819 1.00 0.00 N ATOM 256 CA CYS A 17 2.542 4.276 0.723 1.00 0.00 C ATOM 257 C CYS A 17 2.999 5.504 1.512 1.00 0.00 C ATOM 258 O CYS A 17 2.812 6.636 1.070 1.00 0.00 O ATOM 259 CB CYS A 17 1.190 3.754 1.211 1.00 0.00 C ATOM 260 SG CYS A 17 0.429 2.477 0.143 1.00 0.00 S ATOM 0 H CYS A 17 3.359 2.488 1.448 1.00 0.00 H new ATOM 0 HA CYS A 17 2.395 4.551 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.315 3.342 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.501 4.594 1.296 1.00 0.00 H new ATOM 265 N LYS A 18 3.590 5.238 2.668 1.00 0.00 N ATOM 266 CA LYS A 18 4.063 6.308 3.530 1.00 0.00 C ATOM 267 C LYS A 18 5.201 7.055 2.831 1.00 0.00 C ATOM 268 O LYS A 18 5.321 8.272 2.961 1.00 0.00 O ATOM 269 CB LYS A 18 4.442 5.759 4.906 1.00 0.00 C ATOM 270 CG LYS A 18 4.820 6.891 5.864 1.00 0.00 C ATOM 271 CD LYS A 18 6.340 7.026 5.980 1.00 0.00 C ATOM 272 CE LYS A 18 6.719 8.225 6.854 1.00 0.00 C ATOM 273 NZ LYS A 18 8.189 8.355 6.945 1.00 0.00 N ATOM 0 H LYS A 18 3.752 4.297 3.028 1.00 0.00 H new ATOM 0 HA LYS A 18 3.268 7.032 3.709 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.607 5.193 5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.278 5.067 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.394 7.830 5.510 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.392 6.698 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.758 6.114 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.775 7.143 4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.293 9.137 6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.296 8.104 7.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.429 9.173 7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.589 7.491 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.585 8.492 5.993 1.00 0.00 H new ATOM 287 N SER A 19 6.007 6.295 2.105 1.00 0.00 N ATOM 288 CA SER A 19 7.138 6.868 1.395 1.00 0.00 C ATOM 289 C SER A 19 6.646 7.682 0.197 1.00 0.00 C ATOM 290 O SER A 19 7.025 8.840 0.032 1.00 0.00 O ATOM 291 CB SER A 19 8.108 5.778 0.933 1.00 0.00 C ATOM 292 OG SER A 19 9.200 6.314 0.191 1.00 0.00 O ATOM 0 H SER A 19 5.899 5.287 1.993 1.00 0.00 H new ATOM 0 HA SER A 19 7.673 7.527 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.489 5.240 1.801 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.573 5.054 0.319 1.00 0.00 H new ATOM 0 HG SER A 19 9.797 5.587 -0.084 1.00 0.00 H new ATOM 298 N ARG A 20 5.808 7.044 -0.607 1.00 0.00 N ATOM 299 CA ARG A 20 5.479 7.575 -1.920 1.00 0.00 C ATOM 300 C ARG A 20 4.429 8.680 -1.796 1.00 0.00 C ATOM 301 O ARG A 20 4.658 9.811 -2.221 1.00 0.00 O ATOM 302 CB ARG A 20 4.948 6.477 -2.842 1.00 0.00 C ATOM 303 CG ARG A 20 4.648 7.029 -4.236 1.00 0.00 C ATOM 304 CD ARG A 20 5.923 7.541 -4.910 1.00 0.00 C ATOM 305 NE ARG A 20 6.125 8.971 -4.588 1.00 0.00 N ATOM 306 CZ ARG A 20 7.245 9.653 -4.867 1.00 0.00 C ATOM 307 NH1 ARG A 20 8.216 9.079 -5.589 1.00 0.00 N ATOM 308 NH2 ARG A 20 7.393 10.909 -4.425 1.00 0.00 N ATOM 0 H ARG A 20 5.347 6.164 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 20 6.393 7.983 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.680 5.673 -2.915 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.043 6.045 -2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.196 6.250 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.922 7.838 -4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.781 6.959 -4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.852 7.409 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 20 5.365 9.469 -4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.103 8.123 -5.927 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.068 9.598 -5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.653 11.347 -3.876 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.245 11.427 -4.638 1.00 0.00 H new ATOM 322 N PHE A 21 3.297 8.315 -1.212 1.00 0.00 N ATOM 323 CA PHE A 21 2.121 9.167 -1.256 1.00 0.00 C ATOM 324 C PHE A 21 1.990 9.988 0.028 1.00 0.00 C ATOM 325 O PHE A 21 1.317 11.016 0.047 1.00 0.00 O ATOM 326 CB PHE A 21 0.906 8.247 -1.387 1.00 0.00 C ATOM 327 CG PHE A 21 0.942 7.338 -2.616 1.00 0.00 C ATOM 328 CD1 PHE A 21 1.042 7.880 -3.859 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.874 5.988 -2.466 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.076 7.035 -5.000 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.907 5.144 -3.607 1.00 0.00 C ATOM 332 CZ PHE A 21 1.008 5.685 -4.850 1.00 0.00 C ATOM 0 H PHE A 21 3.169 7.439 -0.705 1.00 0.00 H new ATOM 0 HA PHE A 21 2.196 9.862 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.834 7.628 -0.493 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.004 8.857 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.096 8.952 -3.979 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.795 5.558 -1.479 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.156 7.465 -5.988 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.852 4.072 -3.487 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.034 5.043 -5.718 1.00 0.00 H new ATOM 342 N GLY A 22 2.646 9.501 1.073 1.00 0.00 N ATOM 343 CA GLY A 22 2.584 10.159 2.367 1.00 0.00 C ATOM 344 C GLY A 22 1.298 9.792 3.108 1.00 0.00 C ATOM 345 O GLY A 22 0.808 10.565 3.931 1.00 0.00 O ATOM 0 H GLY A 22 3.222 8.660 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.448 9.872 2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.634 11.239 2.232 1.00 0.00 H new ATOM 349 N LYS A 23 0.786 8.611 2.790 1.00 0.00 N ATOM 350 CA LYS A 23 -0.431 8.130 3.422 1.00 0.00 C ATOM 351 C LYS A 23 -0.093 7.552 4.799 1.00 0.00 C ATOM 352 O LYS A 23 1.079 7.421 5.149 1.00 0.00 O ATOM 353 CB LYS A 23 -1.158 7.144 2.504 1.00 0.00 C ATOM 354 CG LYS A 23 -1.640 7.838 1.228 1.00 0.00 C ATOM 355 CD LYS A 23 -3.147 8.098 1.283 1.00 0.00 C ATOM 356 CE LYS A 23 -3.600 8.946 0.092 1.00 0.00 C ATOM 357 NZ LYS A 23 -5.055 9.205 0.164 1.00 0.00 N ATOM 0 H LYS A 23 1.191 7.974 2.104 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.127 8.954 3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.490 6.322 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.008 6.711 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.109 8.781 1.099 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.405 7.219 0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.684 7.149 1.284 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.398 8.607 2.213 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.056 9.891 0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.362 8.432 -0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.346 9.781 -0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.570 8.301 0.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.274 9.715 1.044 1.00 0.00 H new ATOM 371 N THR A 24 -1.139 7.222 5.540 1.00 0.00 N ATOM 372 CA THR A 24 -0.980 6.857 6.938 1.00 0.00 C ATOM 373 C THR A 24 -0.749 5.350 7.071 1.00 0.00 C ATOM 374 O THR A 24 -0.047 4.904 7.977 1.00 0.00 O ATOM 375 CB THR A 24 -2.212 7.352 7.699 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.215 6.383 7.406 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.771 8.654 7.123 1.00 0.00 C ATOM 0 H THR A 24 -2.100 7.199 5.200 1.00 0.00 H new ATOM 0 HA THR A 24 -0.100 7.330 7.373 1.00 0.00 H new ATOM 0 HB THR A 24 -1.955 7.500 8.748 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.273 6.255 6.436 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.644 8.962 7.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.009 9.432 7.176 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.059 8.498 6.083 1.00 0.00 H new ATOM 385 N ASN A 25 -1.353 4.607 6.155 1.00 0.00 N ATOM 386 CA ASN A 25 -1.287 3.157 6.205 1.00 0.00 C ATOM 387 C ASN A 25 -1.699 2.585 4.847 1.00 0.00 C ATOM 388 O ASN A 25 -2.349 3.266 4.054 1.00 0.00 O ATOM 389 CB ASN A 25 -2.240 2.597 7.262 1.00 0.00 C ATOM 390 CG ASN A 25 -1.878 1.153 7.617 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.852 0.627 7.218 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.774 0.545 8.388 1.00 0.00 N ATOM 0 H ASN A 25 -1.891 4.983 5.374 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.265 2.875 6.457 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.200 3.217 8.158 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.264 2.638 6.892 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.623 -0.420 8.681 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.612 1.044 8.687 1.00 0.00 H new ATOM 399 N GLY A 26 -1.306 1.341 4.620 1.00 0.00 N ATOM 400 CA GLY A 26 -1.662 0.655 3.389 1.00 0.00 C ATOM 401 C GLY A 26 -2.039 -0.802 3.661 1.00 0.00 C ATOM 402 O GLY A 26 -1.651 -1.367 4.683 1.00 0.00 O ATOM 0 H GLY A 26 -0.744 0.789 5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.498 1.167 2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.825 0.693 2.692 1.00 0.00 H new ATOM 406 N ARG A 27 -2.790 -1.369 2.729 1.00 0.00 N ATOM 407 CA ARG A 27 -3.302 -2.719 2.899 1.00 0.00 C ATOM 408 C ARG A 27 -3.501 -3.386 1.537 1.00 0.00 C ATOM 409 O ARG A 27 -3.907 -2.736 0.575 1.00 0.00 O ATOM 410 CB ARG A 27 -4.632 -2.712 3.655 1.00 0.00 C ATOM 411 CG ARG A 27 -5.660 -1.827 2.948 1.00 0.00 C ATOM 412 CD ARG A 27 -6.882 -1.586 3.838 1.00 0.00 C ATOM 413 NE ARG A 27 -7.638 -0.411 3.353 1.00 0.00 N ATOM 414 CZ ARG A 27 -8.508 0.283 4.099 1.00 0.00 C ATOM 415 NH1 ARG A 27 -8.940 -0.218 5.264 1.00 0.00 N ATOM 416 NH2 ARG A 27 -8.948 1.477 3.679 1.00 0.00 N ATOM 0 H ARG A 27 -3.057 -0.919 1.853 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.570 -3.281 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.015 -3.729 3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.475 -2.352 4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.204 -0.873 2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.972 -2.299 2.016 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.523 -2.467 3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.565 -1.425 4.868 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.488 -0.110 2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.607 -1.128 5.583 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.602 0.310 5.832 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.621 1.858 2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.610 2.005 4.247 1.00 0.00 H new ATOM 430 N CYS A 28 -3.205 -4.678 1.499 1.00 0.00 N ATOM 431 CA CYS A 28 -3.115 -5.387 0.234 1.00 0.00 C ATOM 432 C CYS A 28 -4.509 -5.906 -0.127 1.00 0.00 C ATOM 433 O CYS A 28 -4.978 -6.885 0.450 1.00 0.00 O ATOM 434 CB CYS A 28 -2.083 -6.515 0.290 1.00 0.00 C ATOM 435 SG CYS A 28 -1.371 -6.985 -1.330 1.00 0.00 S ATOM 0 H CYS A 28 -3.025 -5.251 2.323 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.770 -4.706 -0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.272 -6.214 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.550 -7.394 0.735 1.00 0.00 H new ATOM 440 N VAL A 29 -5.131 -5.227 -1.079 1.00 0.00 N ATOM 441 CA VAL A 29 -6.438 -5.639 -1.560 1.00 0.00 C ATOM 442 C VAL A 29 -6.275 -6.411 -2.871 1.00 0.00 C ATOM 443 O VAL A 29 -5.883 -5.839 -3.887 1.00 0.00 O ATOM 444 CB VAL A 29 -7.354 -4.420 -1.694 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.701 -4.811 -2.305 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.544 -3.725 -0.345 1.00 0.00 C ATOM 0 H VAL A 29 -4.754 -4.394 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.914 -6.310 -0.845 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.873 -3.712 -2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.333 -3.927 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.541 -5.238 -3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.190 -5.547 -1.667 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.199 -2.863 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.992 -4.422 0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.577 -3.395 0.033 1.00 0.00 H new ATOM 456 N ASN A 30 -6.583 -7.698 -2.804 1.00 0.00 N ATOM 457 CA ASN A 30 -6.617 -8.522 -4.000 1.00 0.00 C ATOM 458 C ASN A 30 -5.248 -8.479 -4.682 1.00 0.00 C ATOM 459 O ASN A 30 -5.160 -8.509 -5.909 1.00 0.00 O ATOM 460 CB ASN A 30 -7.658 -8.006 -4.996 1.00 0.00 C ATOM 461 CG ASN A 30 -9.031 -7.877 -4.336 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.309 -8.460 -3.301 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.873 -7.080 -4.989 1.00 0.00 N ATOM 0 H ASN A 30 -6.811 -8.190 -1.940 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.876 -9.538 -3.702 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.345 -7.037 -5.385 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.721 -8.686 -5.846 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.815 -6.927 -4.628 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.577 -6.622 -5.851 1.00 0.00 H new ATOM 470 N GLY A 31 -4.213 -8.410 -3.858 1.00 0.00 N ATOM 471 CA GLY A 31 -2.853 -8.557 -4.349 1.00 0.00 C ATOM 472 C GLY A 31 -2.320 -7.228 -4.890 1.00 0.00 C ATOM 473 O GLY A 31 -1.281 -7.194 -5.548 1.00 0.00 O ATOM 0 H GLY A 31 -4.289 -8.254 -2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.208 -8.911 -3.545 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.826 -9.311 -5.135 1.00 0.00 H new ATOM 477 N PHE A 32 -3.056 -6.167 -4.593 1.00 0.00 N ATOM 478 CA PHE A 32 -2.642 -4.833 -4.996 1.00 0.00 C ATOM 479 C PHE A 32 -2.863 -3.826 -3.867 1.00 0.00 C ATOM 480 O PHE A 32 -3.821 -3.944 -3.104 1.00 0.00 O ATOM 481 CB PHE A 32 -3.510 -4.439 -6.193 1.00 0.00 C ATOM 482 CG PHE A 32 -3.245 -5.265 -7.454 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.083 -5.103 -8.140 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.173 -6.160 -7.887 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.837 -5.869 -9.310 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.926 -6.926 -9.057 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.763 -6.765 -9.744 1.00 0.00 C ATOM 0 H PHE A 32 -3.936 -6.204 -4.078 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.581 -4.831 -5.245 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.559 -4.543 -5.917 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.342 -3.386 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.347 -4.392 -7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.096 -6.288 -7.342 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.914 -5.740 -9.855 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.662 -7.637 -9.402 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.575 -7.348 -10.633 1.00 0.00 H new ATOM 497 N CYS A 33 -1.962 -2.858 -3.795 1.00 0.00 N ATOM 498 CA CYS A 33 -1.882 -1.994 -2.630 1.00 0.00 C ATOM 499 C CYS A 33 -3.100 -1.067 -2.636 1.00 0.00 C ATOM 500 O CYS A 33 -3.500 -0.568 -3.688 1.00 0.00 O ATOM 501 CB CYS A 33 -0.569 -1.210 -2.595 1.00 0.00 C ATOM 502 SG CYS A 33 0.926 -2.230 -2.323 1.00 0.00 S ATOM 0 H CYS A 33 -1.280 -2.653 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.891 -2.600 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.458 -0.672 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.630 -0.461 -1.805 1.00 0.00 H new ATOM 507 N ASP A 34 -3.655 -0.864 -1.451 1.00 0.00 N ATOM 508 CA ASP A 34 -4.645 0.182 -1.257 1.00 0.00 C ATOM 509 C ASP A 34 -4.195 1.101 -0.120 1.00 0.00 C ATOM 510 O ASP A 34 -4.028 0.655 1.014 1.00 0.00 O ATOM 511 CB ASP A 34 -6.004 -0.409 -0.877 1.00 0.00 C ATOM 512 CG ASP A 34 -7.099 0.620 -0.586 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.410 1.476 -1.427 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.650 0.516 0.576 1.00 0.00 O ATOM 0 H ASP A 34 -3.438 -1.406 -0.615 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.740 0.733 -2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.341 -1.056 -1.687 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.876 -1.039 0.003 1.00 0.00 H new ATOM 520 N CYS A 35 -4.010 2.368 -0.464 1.00 0.00 N ATOM 521 CA CYS A 35 -3.402 3.311 0.458 1.00 0.00 C ATOM 522 C CYS A 35 -4.502 4.219 1.012 1.00 0.00 C ATOM 523 O CYS A 35 -5.407 4.620 0.281 1.00 0.00 O ATOM 524 CB CYS A 35 -2.283 4.113 -0.210 1.00 0.00 C ATOM 525 SG CYS A 35 -0.987 3.101 -1.012 1.00 0.00 S ATOM 0 H CYS A 35 -4.271 2.762 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.932 2.769 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.724 4.772 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.814 4.750 0.540 1.00 0.00 H new ATOM 530 N PHE A 36 -4.387 4.517 2.298 1.00 0.00 N ATOM 531 CA PHE A 36 -5.375 5.348 2.964 1.00 0.00 C ATOM 532 C PHE A 36 -4.800 5.971 4.237 1.00 0.00 C ATOM 533 O PHE A 36 -3.746 5.554 4.714 1.00 0.00 O ATOM 534 CB PHE A 36 -6.545 4.437 3.341 1.00 0.00 C ATOM 535 CG PHE A 36 -6.193 3.369 4.379 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.524 2.247 3.999 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.548 3.541 5.680 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.196 1.256 4.962 1.00 0.00 C ATOM 539 CE2 PHE A 36 -6.220 2.550 6.643 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.551 1.428 6.263 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.497 6.935 4.737 1.00 0.00 O ATOM 0 H PHE A 36 -3.625 4.198 2.896 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.685 6.158 2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.359 5.050 3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.915 3.946 2.441 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.242 2.110 2.965 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.080 4.432 5.981 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.664 0.365 4.661 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.502 2.687 7.677 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.302 0.674 6.995 1.00 0.00 H new