USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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 Single : A 1 LYS N :NH3+ -155:sc= 0.00586 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.45! C(o=-1.4!,f=-3.1!) USER MOD Single : A 8 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-2.6) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= -0.448 (180deg=-2.47!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0247 X(o=-0.025,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0355 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 31 ASN : amide:sc= -0.445 X(o=-0.44,f=-0.69) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.722 3.260 -11.203 1.00 0.00 N ATOM 2 CA LYS A 1 8.274 3.180 -11.040 1.00 0.00 C ATOM 3 C LYS A 1 7.907 2.471 -9.752 1.00 0.00 C ATOM 4 O LYS A 1 8.748 2.096 -8.932 1.00 0.00 O ATOM 5 CB LYS A 1 7.651 2.470 -12.273 1.00 0.00 C ATOM 6 CG LYS A 1 6.610 3.340 -13.026 1.00 0.00 C ATOM 7 CD LYS A 1 5.469 2.554 -13.677 1.00 0.00 C ATOM 8 CE LYS A 1 5.011 1.444 -12.720 1.00 0.00 C ATOM 9 NZ LYS A 1 4.633 0.252 -13.500 1.00 0.00 N ATOM 0 H1 LYS A 1 9.959 4.069 -11.813 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.170 3.385 -10.273 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.071 2.383 -11.640 1.00 0.00 H new ATOM 0 HA LYS A 1 7.869 4.190 -10.976 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.447 2.191 -12.963 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.173 1.546 -11.948 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.184 4.059 -12.327 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.125 3.912 -13.798 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.637 3.220 -13.906 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.801 2.123 -14.621 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.811 1.197 -12.022 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.164 1.787 -12.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.322 -0.501 -12.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.857 0.493 -14.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.453 -0.078 -14.048 1.00 0.00 H new ATOM 25 N TYR A 2 6.611 2.298 -9.563 1.00 0.00 N ATOM 26 CA TYR A 2 6.048 1.777 -8.319 1.00 0.00 C ATOM 27 C TYR A 2 6.153 2.834 -7.237 1.00 0.00 C ATOM 28 O TYR A 2 7.123 2.932 -6.483 1.00 0.00 O ATOM 29 CB TYR A 2 6.773 0.488 -7.829 1.00 0.00 C ATOM 30 CG TYR A 2 5.917 -0.477 -6.992 1.00 0.00 C ATOM 31 CD1 TYR A 2 5.382 -0.063 -5.769 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.659 -1.769 -7.458 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.590 -0.933 -5.024 1.00 0.00 C ATOM 34 CE2 TYR A 2 4.867 -2.636 -6.711 1.00 0.00 C ATOM 35 CZ TYR A 2 4.333 -2.217 -5.496 1.00 0.00 C ATOM 36 OH TYR A 2 3.552 -3.066 -4.763 1.00 0.00 O ATOM 0 H TYR A 2 5.910 2.515 -10.271 1.00 0.00 H new ATOM 0 HA TYR A 2 5.008 1.521 -8.519 1.00 0.00 H new ATOM 0 HB2 TYR A 2 7.149 -0.050 -8.700 1.00 0.00 H new ATOM 0 HB3 TYR A 2 7.640 0.783 -7.238 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.583 0.932 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.075 -2.095 -8.400 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.175 -0.612 -4.080 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.667 -3.633 -7.074 1.00 0.00 H new ATOM 0 HH TYR A 2 3.470 -3.922 -5.233 1.00 0.00 H new ATOM 46 N TYR A 3 5.125 3.658 -7.165 1.00 0.00 N ATOM 47 CA TYR A 3 5.110 4.857 -6.331 1.00 0.00 C ATOM 48 C TYR A 3 4.935 4.536 -4.866 1.00 0.00 C ATOM 49 O TYR A 3 5.895 4.074 -4.210 1.00 0.00 O ATOM 50 CB TYR A 3 3.974 5.813 -6.826 1.00 0.00 C ATOM 51 CG TYR A 3 4.130 6.299 -8.280 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.402 5.351 -9.277 1.00 0.00 C ATOM 53 CD2 TYR A 3 4.018 7.647 -8.625 1.00 0.00 C ATOM 54 CE1 TYR A 3 4.639 5.760 -10.585 1.00 0.00 C ATOM 55 CE2 TYR A 3 4.253 8.052 -9.937 1.00 0.00 C ATOM 56 CZ TYR A 3 4.566 7.111 -10.914 1.00 0.00 C ATOM 57 OH TYR A 3 4.798 7.515 -12.198 1.00 0.00 O ATOM 0 H TYR A 3 4.262 3.516 -7.690 1.00 0.00 H new ATOM 0 HA TYR A 3 6.078 5.349 -6.428 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.018 5.299 -6.730 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.937 6.682 -6.169 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.428 4.300 -9.028 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.749 8.376 -7.875 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.879 5.031 -11.344 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.192 9.099 -10.197 1.00 0.00 H new ATOM 0 HH TYR A 3 4.706 8.489 -12.256 1.00 0.00 H new ATOM 67 N GLY A 4 3.766 4.735 -4.293 1.00 0.00 N ATOM 68 CA GLY A 4 3.572 4.596 -2.852 1.00 0.00 C ATOM 69 C GLY A 4 3.303 3.165 -2.458 1.00 0.00 C ATOM 70 O GLY A 4 4.152 2.279 -2.587 1.00 0.00 O ATOM 0 H GLY A 4 2.923 4.997 -4.804 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.458 4.956 -2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.738 5.223 -2.535 1.00 0.00 H new ATOM 74 N ASN A 5 2.107 2.921 -1.954 1.00 0.00 N ATOM 75 CA ASN A 5 1.726 1.594 -1.474 1.00 0.00 C ATOM 76 C ASN A 5 1.535 0.601 -2.598 1.00 0.00 C ATOM 77 O ASN A 5 1.419 -0.613 -2.360 1.00 0.00 O ATOM 78 CB ASN A 5 0.418 1.716 -0.634 1.00 0.00 C ATOM 79 CG ASN A 5 0.574 2.059 0.851 1.00 0.00 C ATOM 80 OD1 ASN A 5 1.453 1.572 1.546 1.00 0.00 O ATOM 81 ND2 ASN A 5 -0.259 2.909 1.390 1.00 0.00 N ATOM 0 H ASN A 5 1.375 3.625 -1.864 1.00 0.00 H new ATOM 0 HA ASN A 5 2.540 1.213 -0.858 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.210 2.479 -1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.122 0.772 -0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.169 3.156 2.376 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.999 3.326 0.825 1.00 0.00 H new ATOM 88 N GLY A 6 1.511 1.061 -3.833 1.00 0.00 N ATOM 89 CA GLY A 6 1.216 0.198 -4.974 1.00 0.00 C ATOM 90 C GLY A 6 0.456 0.950 -6.041 1.00 0.00 C ATOM 91 O GLY A 6 -0.565 0.492 -6.561 1.00 0.00 O ATOM 0 H GLY A 6 1.693 2.034 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.145 -0.190 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.632 -0.661 -4.643 1.00 0.00 H new ATOM 95 N VAL A 7 0.941 2.130 -6.374 1.00 0.00 N ATOM 96 CA VAL A 7 0.329 2.977 -7.395 1.00 0.00 C ATOM 97 C VAL A 7 1.163 2.992 -8.654 1.00 0.00 C ATOM 98 O VAL A 7 2.088 3.793 -8.815 1.00 0.00 O ATOM 99 CB VAL A 7 0.140 4.438 -6.823 1.00 0.00 C ATOM 100 CG1 VAL A 7 -0.392 5.458 -7.857 1.00 0.00 C ATOM 101 CG2 VAL A 7 -0.804 4.577 -5.594 1.00 0.00 C ATOM 0 H VAL A 7 1.773 2.535 -5.946 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.648 2.570 -7.656 1.00 0.00 H new ATOM 0 HB VAL A 7 1.166 4.655 -6.526 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.494 6.435 -7.385 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.306 5.529 -8.691 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.364 5.130 -8.225 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.855 5.623 -5.291 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.801 4.227 -5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.418 3.979 -4.769 1.00 0.00 H new ATOM 111 N HIS A 8 0.840 2.104 -9.575 1.00 0.00 N ATOM 112 CA HIS A 8 1.630 1.931 -10.791 1.00 0.00 C ATOM 113 C HIS A 8 0.994 2.645 -11.961 1.00 0.00 C ATOM 114 O HIS A 8 0.421 2.033 -12.866 1.00 0.00 O ATOM 115 CB HIS A 8 1.689 0.417 -11.057 1.00 0.00 C ATOM 116 CG HIS A 8 1.341 -0.391 -9.841 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.196 -1.167 -9.678 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.158 -0.447 -8.720 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.417 -1.643 -8.438 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.556 -1.265 -7.799 1.00 0.00 N ATOM 0 H HIS A 8 0.032 1.485 -9.508 1.00 0.00 H new ATOM 0 HA HIS A 8 2.626 2.355 -10.667 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.003 0.166 -11.866 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.690 0.149 -11.394 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -0.585 -1.328 -10.314 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.101 0.064 -8.595 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.291 -2.307 -7.964 1.00 0.00 H new ATOM 129 N CYS A 9 1.078 3.962 -11.949 1.00 0.00 N ATOM 130 CA CYS A 9 0.615 4.784 -13.063 1.00 0.00 C ATOM 131 C CYS A 9 1.523 4.630 -14.261 1.00 0.00 C ATOM 132 O CYS A 9 2.752 4.604 -14.153 1.00 0.00 O ATOM 133 CB CYS A 9 0.515 6.245 -12.584 1.00 0.00 C ATOM 134 SG CYS A 9 -0.474 7.228 -13.734 1.00 0.00 S ATOM 0 H CYS A 9 1.467 4.496 -11.172 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.372 4.456 -13.388 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.066 6.278 -11.591 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.513 6.674 -12.497 1.00 0.00 H new ATOM 139 N THR A 10 0.916 4.537 -15.430 1.00 0.00 N ATOM 140 CA THR A 10 1.659 4.364 -16.678 1.00 0.00 C ATOM 141 C THR A 10 0.810 4.795 -17.856 1.00 0.00 C ATOM 142 O THR A 10 0.490 5.986 -17.996 1.00 0.00 O ATOM 143 CB THR A 10 2.176 2.888 -16.793 1.00 0.00 C ATOM 144 OG1 THR A 10 1.156 1.972 -16.419 1.00 0.00 O ATOM 145 CG2 THR A 10 3.380 2.515 -15.901 1.00 0.00 C ATOM 0 H THR A 10 -0.096 4.578 -15.548 1.00 0.00 H new ATOM 0 HA THR A 10 2.540 5.006 -16.681 1.00 0.00 H new ATOM 0 HB THR A 10 2.482 2.825 -17.837 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.494 1.056 -16.498 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.647 1.471 -16.067 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.229 3.151 -16.152 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.115 2.659 -14.854 1.00 0.00 H new ATOM 153 N LYS A 11 0.440 3.878 -18.727 1.00 0.00 N ATOM 154 CA LYS A 11 -0.291 4.218 -19.945 1.00 0.00 C ATOM 155 C LYS A 11 -1.698 3.671 -19.921 1.00 0.00 C ATOM 156 O LYS A 11 -2.310 3.419 -20.970 1.00 0.00 O ATOM 157 CB LYS A 11 0.489 3.677 -21.177 1.00 0.00 C ATOM 158 CG LYS A 11 0.825 2.168 -21.076 1.00 0.00 C ATOM 159 CD LYS A 11 0.249 1.304 -22.201 1.00 0.00 C ATOM 160 CE LYS A 11 0.100 -0.140 -21.704 1.00 0.00 C ATOM 161 NZ LYS A 11 -0.571 -0.140 -20.392 1.00 0.00 N ATOM 0 H LYS A 11 0.632 2.882 -18.618 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.372 5.303 -20.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.101 3.851 -22.077 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.415 4.241 -21.289 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.909 2.052 -21.066 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.455 1.791 -20.122 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.719 1.694 -22.516 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.904 1.336 -23.072 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.477 -0.725 -22.420 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.080 -0.611 -21.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.143 -1.003 -20.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.143 -0.111 -19.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.188 0.694 -20.318 1.00 0.00 H new ATOM 175 N SER A 12 -2.254 3.484 -18.739 1.00 0.00 N ATOM 176 CA SER A 12 -3.650 3.072 -18.601 1.00 0.00 C ATOM 177 C SER A 12 -4.360 3.850 -17.518 1.00 0.00 C ATOM 178 O SER A 12 -5.410 3.426 -17.008 1.00 0.00 O ATOM 179 CB SER A 12 -3.746 1.545 -18.354 1.00 0.00 C ATOM 180 OG SER A 12 -3.100 1.135 -17.144 1.00 0.00 O ATOM 0 H SER A 12 -1.763 3.610 -17.854 1.00 0.00 H new ATOM 0 HA SER A 12 -4.157 3.298 -19.539 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.796 1.253 -18.316 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.298 1.017 -19.196 1.00 0.00 H new ATOM 0 HG SER A 12 -3.192 0.165 -17.036 1.00 0.00 H new ATOM 186 N GLY A 13 -3.817 4.986 -17.130 1.00 0.00 N ATOM 187 CA GLY A 13 -4.370 5.762 -16.016 1.00 0.00 C ATOM 188 C GLY A 13 -3.874 5.216 -14.699 1.00 0.00 C ATOM 189 O GLY A 13 -3.759 4.000 -14.502 1.00 0.00 O ATOM 0 H GLY A 13 -2.992 5.401 -17.564 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.082 6.809 -16.115 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.459 5.727 -16.045 1.00 0.00 H new ATOM 193 N CYS A 14 -3.558 6.109 -13.776 1.00 0.00 N ATOM 194 CA CYS A 14 -2.962 5.702 -12.503 1.00 0.00 C ATOM 195 C CYS A 14 -3.851 4.699 -11.805 1.00 0.00 C ATOM 196 O CYS A 14 -4.875 5.042 -11.207 1.00 0.00 O ATOM 197 CB CYS A 14 -2.695 6.952 -11.643 1.00 0.00 C ATOM 198 SG CYS A 14 -1.800 8.229 -12.553 1.00 0.00 S ATOM 0 H CYS A 14 -3.701 7.114 -13.877 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.007 5.207 -12.678 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.643 7.357 -11.290 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.122 6.668 -10.761 1.00 0.00 H new ATOM 203 N SER A 15 -3.474 3.436 -11.876 1.00 0.00 N ATOM 204 CA SER A 15 -4.308 2.353 -11.361 1.00 0.00 C ATOM 205 C SER A 15 -3.808 1.877 -10.019 1.00 0.00 C ATOM 206 O SER A 15 -3.120 0.859 -9.899 1.00 0.00 O ATOM 207 CB SER A 15 -4.395 1.192 -12.384 1.00 0.00 C ATOM 208 OG SER A 15 -5.279 0.146 -11.965 1.00 0.00 O ATOM 0 H SER A 15 -2.592 3.128 -12.286 1.00 0.00 H new ATOM 0 HA SER A 15 -5.317 2.738 -11.214 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.733 1.584 -13.343 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.399 0.778 -12.542 1.00 0.00 H new ATOM 0 HG SER A 15 -5.298 -0.559 -12.646 1.00 0.00 H new ATOM 214 N VAL A 16 -4.162 2.610 -8.980 1.00 0.00 N ATOM 215 CA VAL A 16 -3.774 2.259 -7.617 1.00 0.00 C ATOM 216 C VAL A 16 -4.440 0.975 -7.182 1.00 0.00 C ATOM 217 O VAL A 16 -5.618 0.946 -6.814 1.00 0.00 O ATOM 218 CB VAL A 16 -4.137 3.445 -6.637 1.00 0.00 C ATOM 219 CG1 VAL A 16 -3.842 3.145 -5.148 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.453 4.811 -6.925 1.00 0.00 C ATOM 0 H VAL A 16 -4.722 3.460 -9.050 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.696 2.097 -7.588 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.206 3.526 -6.832 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.118 4.007 -4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.420 2.277 -4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -2.779 2.938 -5.022 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.780 5.544 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.371 4.695 -6.867 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.728 5.153 -7.923 1.00 0.00 H new ATOM 230 N ASN A 17 -3.692 -0.112 -7.234 1.00 0.00 N ATOM 231 CA ASN A 17 -4.179 -1.407 -6.766 1.00 0.00 C ATOM 232 C ASN A 17 -4.563 -1.340 -5.307 1.00 0.00 C ATOM 233 O ASN A 17 -3.742 -1.524 -4.404 1.00 0.00 O ATOM 234 CB ASN A 17 -3.087 -2.492 -7.003 1.00 0.00 C ATOM 235 CG ASN A 17 -3.481 -3.700 -7.858 1.00 0.00 C ATOM 236 OD1 ASN A 17 -2.903 -3.978 -8.899 1.00 0.00 O ATOM 237 ND2 ASN A 17 -4.468 -4.457 -7.462 1.00 0.00 N ATOM 0 H ASN A 17 -2.739 -0.128 -7.597 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.072 -1.675 -7.331 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.228 -2.011 -7.471 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.757 -2.858 -6.031 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.746 -5.265 -8.018 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.961 -4.240 -6.596 1.00 0.00 H new ATOM 244 N TRP A 18 -5.830 -1.070 -5.057 1.00 0.00 N ATOM 245 CA TRP A 18 -6.336 -0.847 -3.705 1.00 0.00 C ATOM 246 C TRP A 18 -6.114 -2.031 -2.796 1.00 0.00 C ATOM 247 O TRP A 18 -6.140 -1.900 -1.559 1.00 0.00 O ATOM 248 CB TRP A 18 -7.860 -0.535 -3.794 1.00 0.00 C ATOM 249 CG TRP A 18 -8.168 0.958 -3.975 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.794 1.544 -5.094 1.00 0.00 C ATOM 251 CD2 TRP A 18 -7.804 2.003 -3.152 1.00 0.00 C ATOM 252 NE1 TRP A 18 -8.836 2.948 -4.986 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.213 3.208 -3.775 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.116 2.027 -1.910 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -7.941 4.448 -3.157 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -6.848 3.264 -1.326 1.00 0.00 C ATOM 257 CH2 TRP A 18 -7.270 4.457 -1.931 1.00 0.00 C ATOM 0 H TRP A 18 -6.543 -0.998 -5.783 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.786 -0.011 -3.273 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.289 -1.090 -4.628 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.350 -0.892 -2.888 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.191 0.987 -5.929 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.233 3.618 -5.645 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.808 1.110 -1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.246 5.373 -3.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.307 3.304 -0.392 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -7.073 5.399 -1.441 1.00 0.00 H new ATOM 268 N GLY A 19 -5.904 -3.204 -3.359 1.00 0.00 N ATOM 269 CA GLY A 19 -5.708 -4.415 -2.560 1.00 0.00 C ATOM 270 C GLY A 19 -4.279 -4.539 -2.093 1.00 0.00 C ATOM 271 O GLY A 19 -3.998 -4.916 -0.949 1.00 0.00 O ATOM 0 H GLY A 19 -5.863 -3.353 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.374 -4.396 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.977 -5.291 -3.151 1.00 0.00 H new ATOM 275 N GLU A 20 -3.344 -4.212 -2.965 1.00 0.00 N ATOM 276 CA GLU A 20 -1.924 -4.209 -2.603 1.00 0.00 C ATOM 277 C GLU A 20 -1.580 -3.145 -1.580 1.00 0.00 C ATOM 278 O GLU A 20 -0.589 -3.242 -0.852 1.00 0.00 O ATOM 279 CB GLU A 20 -1.093 -4.016 -3.902 1.00 0.00 C ATOM 280 CG GLU A 20 -0.538 -5.302 -4.599 1.00 0.00 C ATOM 281 CD GLU A 20 -1.536 -6.268 -5.242 1.00 0.00 C ATOM 282 OE1 GLU A 20 -2.516 -5.890 -5.872 1.00 0.00 O ATOM 283 OE2 GLU A 20 -1.233 -7.581 -5.048 1.00 0.00 O ATOM 0 H GLU A 20 -3.534 -3.944 -3.931 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.684 -5.162 -2.131 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.713 -3.483 -4.623 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.248 -3.368 -3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.163 -4.985 -5.372 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.035 -5.860 -3.859 1.00 0.00 H new ATOM 291 N ALA A 21 -2.413 -2.125 -1.511 1.00 0.00 N ATOM 292 CA ALA A 21 -2.254 -1.050 -0.537 1.00 0.00 C ATOM 293 C ALA A 21 -2.795 -1.461 0.812 1.00 0.00 C ATOM 294 O ALA A 21 -2.254 -1.121 1.867 1.00 0.00 O ATOM 295 CB ALA A 21 -2.951 0.201 -1.101 1.00 0.00 C ATOM 0 H ALA A 21 -3.220 -2.013 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.200 -0.825 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.849 1.024 -0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.490 0.478 -2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.008 -0.012 -1.260 1.00 0.00 H new ATOM 301 N PHE A 22 -3.890 -2.200 0.793 1.00 0.00 N ATOM 302 CA PHE A 22 -4.459 -2.760 2.017 1.00 0.00 C ATOM 303 C PHE A 22 -3.427 -3.572 2.763 1.00 0.00 C ATOM 304 O PHE A 22 -3.141 -3.352 3.943 1.00 0.00 O ATOM 305 CB PHE A 22 -5.673 -3.678 1.678 1.00 0.00 C ATOM 306 CG PHE A 22 -6.592 -4.069 2.846 1.00 0.00 C ATOM 307 CD1 PHE A 22 -6.975 -3.099 3.780 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.073 -5.374 2.975 1.00 0.00 C ATOM 309 CE1 PHE A 22 -7.812 -3.434 4.838 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.919 -5.707 4.030 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.287 -4.738 4.962 1.00 0.00 C ATOM 0 H PHE A 22 -4.407 -2.429 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.787 -1.930 2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.278 -3.176 0.923 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.291 -4.593 1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.618 -2.085 3.678 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.788 -6.127 2.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.094 -2.685 5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.290 -6.717 4.126 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.941 -4.998 5.781 1.00 0.00 H new ATOM 321 N SER A 23 -2.836 -4.527 2.066 1.00 0.00 N ATOM 322 CA SER A 23 -1.750 -5.331 2.619 1.00 0.00 C ATOM 323 C SER A 23 -0.580 -4.461 3.015 1.00 0.00 C ATOM 324 O SER A 23 0.106 -4.704 4.012 1.00 0.00 O ATOM 325 CB SER A 23 -1.320 -6.440 1.626 1.00 0.00 C ATOM 326 OG SER A 23 -2.379 -6.853 0.756 1.00 0.00 O ATOM 0 H SER A 23 -3.090 -4.769 1.108 1.00 0.00 H new ATOM 0 HA SER A 23 -2.117 -5.820 3.521 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.484 -6.079 1.026 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.961 -7.303 2.187 1.00 0.00 H new ATOM 0 HG SER A 23 -2.052 -7.551 0.151 1.00 0.00 H new ATOM 332 N ALA A 24 -0.327 -3.432 2.228 1.00 0.00 N ATOM 333 CA ALA A 24 0.704 -2.450 2.554 1.00 0.00 C ATOM 334 C ALA A 24 0.537 -1.942 3.965 1.00 0.00 C ATOM 335 O ALA A 24 1.481 -1.891 4.766 1.00 0.00 O ATOM 336 CB ALA A 24 0.633 -1.329 1.503 1.00 0.00 C ATOM 0 H ALA A 24 -0.820 -3.250 1.354 1.00 0.00 H new ATOM 0 HA ALA A 24 1.695 -2.902 2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.393 -0.578 1.720 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.809 -1.748 0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.353 -0.866 1.531 1.00 0.00 H new ATOM 342 N GLY A 25 -0.682 -1.540 4.308 1.00 0.00 N ATOM 343 CA GLY A 25 -0.951 -0.982 5.626 1.00 0.00 C ATOM 344 C GLY A 25 -1.414 -1.995 6.638 1.00 0.00 C ATOM 345 O GLY A 25 -1.728 -1.641 7.787 1.00 0.00 O ATOM 0 H GLY A 25 -1.495 -1.590 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.046 -0.501 5.997 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.710 -0.205 5.532 1.00 0.00 H new ATOM 349 N VAL A 26 -1.507 -3.250 6.261 1.00 0.00 N ATOM 350 CA VAL A 26 -1.644 -4.336 7.233 1.00 0.00 C ATOM 351 C VAL A 26 -0.293 -4.479 7.924 1.00 0.00 C ATOM 352 O VAL A 26 -0.129 -4.725 9.118 1.00 0.00 O ATOM 353 CB VAL A 26 -2.069 -5.662 6.496 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.273 -6.928 7.370 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.361 -5.535 5.655 1.00 0.00 C ATOM 0 H VAL A 26 -1.491 -3.555 5.288 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.417 -4.125 7.972 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.183 -5.799 5.876 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.563 -7.765 6.735 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.343 -7.168 7.885 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.057 -6.741 8.104 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.582 -6.492 5.182 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.190 -5.250 6.303 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.222 -4.774 4.887 1.00 0.00 H new ATOM 365 N HIS A 27 0.734 -4.291 7.095 1.00 0.00 N ATOM 366 CA HIS A 27 2.113 -4.166 7.542 1.00 0.00 C ATOM 367 C HIS A 27 2.332 -2.829 8.214 1.00 0.00 C ATOM 368 O HIS A 27 3.186 -2.707 9.111 1.00 0.00 O ATOM 369 CB HIS A 27 3.000 -4.290 6.292 1.00 0.00 C ATOM 370 CG HIS A 27 3.287 -5.713 5.907 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.342 -6.725 5.761 1.00 0.00 N ATOM 372 CD2 HIS A 27 4.570 -6.172 5.639 1.00 0.00 C ATOM 373 CE1 HIS A 27 3.148 -7.741 5.399 1.00 0.00 C ATOM 374 NE2 HIS A 27 4.484 -7.499 5.306 1.00 0.00 N ATOM 0 H HIS A 27 0.626 -4.221 6.083 1.00 0.00 H new ATOM 0 HA HIS A 27 2.357 -4.939 8.270 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.512 -3.786 5.457 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.942 -3.772 6.471 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.476 -5.586 5.685 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.745 -8.721 5.188 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.233 -8.143 5.052 1.00 0.00 H new ATOM 383 N ARG A 28 1.596 -1.810 7.802 1.00 0.00 N ATOM 384 CA ARG A 28 1.656 -0.520 8.503 1.00 0.00 C ATOM 385 C ARG A 28 0.622 -0.421 9.601 1.00 0.00 C ATOM 386 O ARG A 28 0.512 0.612 10.281 1.00 0.00 O ATOM 387 CB ARG A 28 1.492 0.629 7.471 1.00 0.00 C ATOM 388 CG ARG A 28 2.666 1.645 7.439 1.00 0.00 C ATOM 389 CD ARG A 28 2.921 2.289 8.808 1.00 0.00 C ATOM 390 NE ARG A 28 1.905 3.351 9.020 1.00 0.00 N ATOM 391 CZ ARG A 28 1.740 4.047 10.137 1.00 0.00 C ATOM 392 NH1 ARG A 28 2.456 3.893 11.211 1.00 0.00 N ATOM 393 NH2 ARG A 28 0.806 4.932 10.151 1.00 0.00 N ATOM 0 H ARG A 28 0.961 -1.839 7.005 1.00 0.00 H new ATOM 0 HA ARG A 28 2.628 -0.435 8.989 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.379 0.194 6.478 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.570 1.167 7.690 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.572 1.139 7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.448 2.425 6.709 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.858 1.540 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.925 2.711 8.848 1.00 0.00 H new ATOM 0 HE ARG A 28 1.282 3.563 8.241 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.203 3.199 11.231 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.270 4.466 12.034 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.227 5.076 9.324 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.645 5.490 10.990 1.00 0.00 H new ATOM 407 N LEU A 29 -0.147 -1.468 9.820 1.00 0.00 N ATOM 408 CA LEU A 29 -1.109 -1.541 10.925 1.00 0.00 C ATOM 409 C LEU A 29 -0.450 -2.127 12.151 1.00 0.00 C ATOM 410 O LEU A 29 -0.606 -1.642 13.274 1.00 0.00 O ATOM 411 CB LEU A 29 -2.364 -2.341 10.473 1.00 0.00 C ATOM 412 CG LEU A 29 -3.170 -3.277 11.412 1.00 0.00 C ATOM 413 CD1 LEU A 29 -3.092 -2.841 12.878 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.658 -3.378 10.987 1.00 0.00 C ATOM 0 H LEU A 29 -0.129 -2.305 9.237 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.444 -0.540 11.197 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.073 -1.607 10.089 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.049 -2.953 9.627 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.706 -4.259 11.319 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.672 -3.528 13.493 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.052 -2.850 13.205 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.496 -1.834 12.980 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.187 -4.043 11.670 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.113 -2.388 11.018 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.721 -3.774 9.974 1.00 0.00 H new ATOM 426 N ALA A 30 0.318 -3.181 11.944 1.00 0.00 N ATOM 427 CA ALA A 30 1.122 -3.771 13.009 1.00 0.00 C ATOM 428 C ALA A 30 2.263 -2.840 13.381 1.00 0.00 C ATOM 429 O ALA A 30 2.134 -1.958 14.232 1.00 0.00 O ATOM 430 CB ALA A 30 1.562 -5.171 12.530 1.00 0.00 C ATOM 0 H ALA A 30 0.405 -3.652 11.043 1.00 0.00 H new ATOM 0 HA ALA A 30 0.558 -3.899 13.933 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.168 -5.646 13.302 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.681 -5.782 12.333 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.149 -5.075 11.616 1.00 0.00 H new ATOM 436 N ASN A 31 3.381 -3.029 12.707 1.00 0.00 N ATOM 437 CA ASN A 31 4.563 -2.182 12.847 1.00 0.00 C ATOM 438 C ASN A 31 4.823 -1.833 14.293 1.00 0.00 C ATOM 439 O ASN A 31 5.027 -0.683 14.687 1.00 0.00 O ATOM 440 CB ASN A 31 4.358 -0.914 11.960 1.00 0.00 C ATOM 441 CG ASN A 31 5.404 0.201 11.957 1.00 0.00 C ATOM 442 OD1 ASN A 31 5.413 1.112 12.773 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.316 0.200 11.016 1.00 0.00 N ATOM 0 H ASN A 31 3.501 -3.786 12.034 1.00 0.00 H new ATOM 0 HA ASN A 31 5.450 -2.717 12.508 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.246 -1.255 10.931 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.409 -0.465 12.252 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.010 0.947 10.977 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.332 -0.548 10.322 1.00 0.00 H new ATOM 450 N GLY A 32 4.802 -2.858 15.135 1.00 0.00 N ATOM 451 CA GLY A 32 4.915 -2.686 16.579 1.00 0.00 C ATOM 452 C GLY A 32 6.325 -2.938 17.058 1.00 0.00 C ATOM 453 O GLY A 32 6.562 -3.550 18.103 1.00 0.00 O ATOM 0 H GLY A 32 4.707 -3.829 14.838 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.613 -1.675 16.851 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.231 -3.369 17.082 1.00 0.00 H new ATOM 457 N GLY A 33 7.289 -2.474 16.284 1.00 0.00 N ATOM 458 CA GLY A 33 8.696 -2.533 16.661 1.00 0.00 C ATOM 459 C GLY A 33 9.355 -1.177 16.729 1.00 0.00 C ATOM 460 O GLY A 33 10.557 -1.067 17.024 1.00 0.00 O ATOM 0 H GLY A 33 7.122 -2.044 15.374 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.784 -3.021 17.632 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.231 -3.154 15.942 1.00 0.00 H new ATOM 464 N ASN A 34 8.619 -0.117 16.455 1.00 0.00 N ATOM 465 CA ASN A 34 9.193 1.225 16.376 1.00 0.00 C ATOM 466 C ASN A 34 9.665 1.701 17.729 1.00 0.00 C ATOM 467 O ASN A 34 10.840 2.029 17.930 1.00 0.00 O ATOM 468 CB ASN A 34 8.139 2.208 15.786 1.00 0.00 C ATOM 469 CG ASN A 34 8.638 3.239 14.768 1.00 0.00 C ATOM 470 OD1 ASN A 34 9.225 2.917 13.746 1.00 0.00 O ATOM 471 ND2 ASN A 34 8.406 4.505 14.991 1.00 0.00 N ATOM 0 H ASN A 34 7.615 -0.154 16.281 1.00 0.00 H new ATOM 0 HA ASN A 34 10.063 1.192 15.720 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.354 1.618 15.313 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.678 2.746 16.614 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.714 5.206 14.317 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.917 4.792 15.839 1.00 0.00 H new ATOM 478 N GLY A 35 8.755 1.762 18.683 1.00 0.00 N ATOM 479 CA GLY A 35 9.062 2.311 20.002 1.00 0.00 C ATOM 480 C GLY A 35 7.806 2.503 20.818 1.00 0.00 C ATOM 481 O GLY A 35 6.836 1.748 20.712 1.00 0.00 O ATOM 0 H GLY A 35 7.794 1.439 18.574 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.742 1.641 20.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.577 3.266 19.891 1.00 0.00 H new ATOM 485 N PHE A 36 7.814 3.523 21.657 1.00 0.00 N ATOM 486 CA PHE A 36 6.681 3.819 22.529 1.00 0.00 C ATOM 487 C PHE A 36 5.400 3.917 21.736 1.00 0.00 C ATOM 488 O PHE A 36 5.314 4.598 20.711 1.00 0.00 O ATOM 489 CB PHE A 36 6.916 5.169 23.273 1.00 0.00 C ATOM 490 CG PHE A 36 6.446 5.247 24.734 1.00 0.00 C ATOM 491 CD1 PHE A 36 5.518 4.335 25.243 1.00 0.00 C ATOM 492 CD2 PHE A 36 6.936 6.266 25.560 1.00 0.00 C ATOM 493 CE1 PHE A 36 5.095 4.435 26.566 1.00 0.00 C ATOM 494 CE2 PHE A 36 6.518 6.360 26.883 1.00 0.00 C ATOM 495 CZ PHE A 36 5.596 5.445 27.386 1.00 0.00 C ATOM 0 H PHE A 36 8.598 4.168 21.757 1.00 0.00 H new ATOM 0 HA PHE A 36 6.594 3.006 23.250 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.983 5.389 23.247 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.414 5.958 22.712 1.00 0.00 H new ATOM 0 HD1 PHE A 36 5.128 3.552 24.610 1.00 0.00 H new ATOM 0 HD2 PHE A 36 7.642 6.983 25.168 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.378 3.729 26.957 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.907 7.141 27.519 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.269 5.518 28.413 1.00 0.00 H new ATOM 505 N TRP A 37 4.377 3.224 22.202 1.00 0.00 N ATOM 506 CA TRP A 37 3.097 3.170 21.502 1.00 0.00 C ATOM 507 C TRP A 37 2.031 2.549 22.372 1.00 0.00 C ATOM 508 O TRP A 37 2.254 2.250 23.701 1.00 0.00 O ATOM 509 CB TRP A 37 3.265 2.340 20.199 1.00 0.00 C ATOM 510 CG TRP A 37 2.178 2.576 19.145 1.00 0.00 C ATOM 511 CD1 TRP A 37 1.968 3.774 18.432 1.00 0.00 C ATOM 512 CD2 TRP A 37 1.203 1.702 18.713 1.00 0.00 C ATOM 513 NE1 TRP A 37 0.868 3.671 17.558 1.00 0.00 N ATOM 514 CE2 TRP A 37 0.411 2.377 17.750 1.00 0.00 C ATOM 515 CE3 TRP A 37 0.929 0.353 19.056 1.00 0.00 C ATOM 516 CZ2 TRP A 37 -0.671 1.711 17.135 1.00 0.00 C ATOM 517 CZ3 TRP A 37 -0.115 -0.298 18.399 1.00 0.00 C ATOM 518 CH2 TRP A 37 -0.929 0.382 17.481 1.00 0.00 C ATOM 519 OXT TRP A 37 0.951 2.325 21.826 1.00 0.00 O ATOM 0 H TRP A 37 4.404 2.686 23.068 1.00 0.00 H new ATOM 0 HA TRP A 37 2.785 4.186 21.259 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.235 2.572 19.759 1.00 0.00 H new ATOM 0 HB3 TRP A 37 3.277 1.281 20.458 1.00 0.00 H new ATOM 0 HD1 TRP A 37 2.575 4.660 18.542 1.00 0.00 H new ATOM 0 HE1 TRP A 37 0.495 4.383 16.930 1.00 0.00 H new ATOM 0 HE3 TRP A 37 1.514 -0.157 19.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -1.289 2.220 16.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.300 -1.343 18.600 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -1.769 -0.130 17.034 1.00 0.00 H new TER 531 TRP A 37