USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 4 THR OG1 : rot 22:sc= 0.626 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.657 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= 0.637 (180deg=0.448) USER MOD Single : A 12 GLN : amide:sc=-0.00269 K(o=-0.0027,f=-2.5!) USER MOD Single : A 14 TYR OH : rot 16:sc= 0.11 USER MOD Single : A 16 HIS : no HD1:sc= -0.72 X(o=-0.72,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= -0.0459 (180deg=-0.378) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.075 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 158:sc= -0.374 (180deg=-1.64!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 7.478 -4.075 -6.287 1.00 0.00 N ATOM 2 CA THR A 4 6.450 -3.065 -6.664 1.00 0.00 C ATOM 3 C THR A 4 6.971 -1.664 -6.328 1.00 0.00 C ATOM 4 O THR A 4 8.143 -1.377 -6.475 1.00 0.00 O ATOM 5 CB THR A 4 5.160 -3.339 -5.887 1.00 0.00 C ATOM 6 OG1 THR A 4 5.018 -4.739 -5.687 1.00 0.00 O ATOM 7 CG2 THR A 4 3.963 -2.810 -6.679 1.00 0.00 C ATOM 0 HA THR A 4 6.246 -3.128 -7.733 1.00 0.00 H new ATOM 0 HB THR A 4 5.203 -2.836 -4.921 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.896 -5.170 -5.755 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.045 -3.006 -6.125 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.073 -1.736 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.917 -3.311 -7.646 1.00 0.00 H new ATOM 17 N ILE A 5 6.113 -0.786 -5.878 1.00 0.00 N ATOM 18 CA ILE A 5 6.552 0.584 -5.537 1.00 0.00 C ATOM 19 C ILE A 5 7.687 0.526 -4.513 1.00 0.00 C ATOM 20 O ILE A 5 8.304 -0.502 -4.310 1.00 0.00 O ATOM 21 CB ILE A 5 5.365 1.333 -4.946 1.00 0.00 C ATOM 22 CG1 ILE A 5 5.023 0.747 -3.575 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.158 1.193 -5.874 1.00 0.00 C ATOM 24 CD1 ILE A 5 5.468 1.716 -2.477 1.00 0.00 C ATOM 0 H ILE A 5 5.120 -0.969 -5.734 1.00 0.00 H new ATOM 0 HA ILE A 5 6.913 1.094 -6.430 1.00 0.00 H new ATOM 0 HB ILE A 5 5.620 2.387 -4.838 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.950 0.567 -3.502 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.517 -0.216 -3.446 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.309 1.729 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.400 1.611 -6.851 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.903 0.139 -5.983 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.224 1.297 -1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.544 1.873 -2.545 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.953 2.669 -2.602 1.00 0.00 H new ATOM 36 N SER A 6 7.967 1.623 -3.866 1.00 0.00 N ATOM 37 CA SER A 6 9.061 1.637 -2.855 1.00 0.00 C ATOM 38 C SER A 6 8.607 2.425 -1.624 1.00 0.00 C ATOM 39 O SER A 6 8.718 3.634 -1.573 1.00 0.00 O ATOM 40 CB SER A 6 10.302 2.300 -3.456 1.00 0.00 C ATOM 41 OG SER A 6 10.004 2.750 -4.770 1.00 0.00 O ATOM 0 H SER A 6 7.484 2.512 -3.994 1.00 0.00 H new ATOM 0 HA SER A 6 9.301 0.614 -2.564 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.617 3.138 -2.835 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.131 1.592 -3.481 1.00 0.00 H new ATOM 0 HG SER A 6 10.797 3.177 -5.157 1.00 0.00 H new ATOM 47 N CYS A 7 8.095 1.750 -0.631 1.00 0.00 N ATOM 48 CA CYS A 7 7.632 2.459 0.596 1.00 0.00 C ATOM 49 C CYS A 7 8.192 1.757 1.834 1.00 0.00 C ATOM 50 O CYS A 7 8.902 0.775 1.736 1.00 0.00 O ATOM 51 CB CYS A 7 6.103 2.441 0.650 1.00 0.00 C ATOM 52 SG CYS A 7 5.516 0.729 0.626 1.00 0.00 S ATOM 0 H CYS A 7 7.977 0.737 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 7 7.984 3.490 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.755 2.943 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.692 2.989 -0.198 1.00 0.00 H new ATOM 57 N THR A 8 7.879 2.252 3.000 1.00 0.00 N ATOM 58 CA THR A 8 8.393 1.612 4.246 1.00 0.00 C ATOM 59 C THR A 8 7.235 1.416 5.231 1.00 0.00 C ATOM 60 O THR A 8 6.934 0.311 5.637 1.00 0.00 O ATOM 61 CB THR A 8 9.476 2.495 4.896 1.00 0.00 C ATOM 62 OG1 THR A 8 8.979 3.045 6.109 1.00 0.00 O ATOM 63 CG2 THR A 8 9.877 3.632 3.953 1.00 0.00 C ATOM 0 H THR A 8 7.290 3.072 3.145 1.00 0.00 H new ATOM 0 HA THR A 8 8.832 0.647 3.993 1.00 0.00 H new ATOM 0 HB THR A 8 10.351 1.878 5.100 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.670 3.605 6.522 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.643 4.246 4.428 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.270 3.214 3.026 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.004 4.247 3.733 1.00 0.00 H new ATOM 71 N ASN A 9 6.586 2.480 5.619 1.00 0.00 N ATOM 72 CA ASN A 9 5.451 2.355 6.579 1.00 0.00 C ATOM 73 C ASN A 9 4.176 1.979 5.820 1.00 0.00 C ATOM 74 O ASN A 9 4.075 2.162 4.623 1.00 0.00 O ATOM 75 CB ASN A 9 5.243 3.689 7.299 1.00 0.00 C ATOM 76 CG ASN A 9 5.008 3.436 8.789 1.00 0.00 C ATOM 77 OD1 ASN A 9 3.907 3.120 9.197 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.000 3.562 9.628 1.00 0.00 N ATOM 0 H ASN A 9 6.792 3.431 5.313 1.00 0.00 H new ATOM 0 HA ASN A 9 5.678 1.579 7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.115 4.328 7.161 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.391 4.216 6.870 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.851 3.395 10.623 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.925 3.827 9.288 1.00 0.00 H new ATOM 85 N GLU A 10 3.201 1.452 6.510 1.00 0.00 N ATOM 86 CA GLU A 10 1.933 1.057 5.835 1.00 0.00 C ATOM 87 C GLU A 10 1.165 2.308 5.397 1.00 0.00 C ATOM 88 O GLU A 10 0.418 2.284 4.439 1.00 0.00 O ATOM 89 CB GLU A 10 1.075 0.247 6.809 1.00 0.00 C ATOM 90 CG GLU A 10 0.729 1.110 8.022 1.00 0.00 C ATOM 91 CD GLU A 10 -0.621 1.791 7.794 1.00 0.00 C ATOM 92 OE1 GLU A 10 -1.617 1.086 7.749 1.00 0.00 O ATOM 93 OE2 GLU A 10 -0.638 3.004 7.666 1.00 0.00 O ATOM 0 H GLU A 10 3.229 1.278 7.515 1.00 0.00 H new ATOM 0 HA GLU A 10 2.163 0.454 4.957 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.163 -0.088 6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.612 -0.647 7.126 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.691 0.494 8.921 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.504 1.859 8.182 1.00 0.00 H new ATOM 100 N LYS A 11 1.340 3.399 6.091 1.00 0.00 N ATOM 101 CA LYS A 11 0.616 4.647 5.712 1.00 0.00 C ATOM 102 C LYS A 11 1.085 5.114 4.330 1.00 0.00 C ATOM 103 O LYS A 11 0.481 5.973 3.718 1.00 0.00 O ATOM 104 CB LYS A 11 0.915 5.735 6.747 1.00 0.00 C ATOM 105 CG LYS A 11 -0.184 6.798 6.709 1.00 0.00 C ATOM 106 CD LYS A 11 -0.723 7.026 8.123 1.00 0.00 C ATOM 107 CE LYS A 11 -1.517 8.333 8.167 1.00 0.00 C ATOM 108 NZ LYS A 11 -2.958 8.033 8.400 1.00 0.00 N ATOM 0 H LYS A 11 1.952 3.481 6.903 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.456 4.453 5.681 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.976 5.296 7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.883 6.191 6.540 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.211 7.730 6.304 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.990 6.479 6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.360 6.192 8.419 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.101 7.066 8.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.136 8.976 8.961 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.395 8.877 7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.533 8.851 8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.235 7.203 7.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.113 7.835 9.409 1.00 0.00 H new ATOM 122 N GLN A 12 2.161 4.561 3.841 1.00 0.00 N ATOM 123 CA GLN A 12 2.675 4.980 2.505 1.00 0.00 C ATOM 124 C GLN A 12 1.729 4.502 1.399 1.00 0.00 C ATOM 125 O GLN A 12 1.602 5.132 0.367 1.00 0.00 O ATOM 126 CB GLN A 12 4.062 4.370 2.283 1.00 0.00 C ATOM 127 CG GLN A 12 5.135 5.378 2.695 1.00 0.00 C ATOM 128 CD GLN A 12 5.552 6.205 1.478 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.017 5.667 0.493 1.00 0.00 O ATOM 130 NE2 GLN A 12 5.403 7.501 1.503 1.00 0.00 N ATOM 0 H GLN A 12 2.707 3.837 4.308 1.00 0.00 H new ATOM 0 HA GLN A 12 2.737 6.068 2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.166 3.454 2.865 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.187 4.097 1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.753 6.032 3.479 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.999 4.857 3.108 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.013 7.954 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.677 8.061 0.696 1.00 0.00 H new ATOM 139 N CYS A 13 1.070 3.393 1.595 1.00 0.00 N ATOM 140 CA CYS A 13 0.146 2.885 0.540 1.00 0.00 C ATOM 141 C CYS A 13 -1.273 3.390 0.805 1.00 0.00 C ATOM 142 O CYS A 13 -2.232 2.882 0.258 1.00 0.00 O ATOM 143 CB CYS A 13 0.146 1.356 0.551 1.00 0.00 C ATOM 144 SG CYS A 13 1.833 0.754 0.807 1.00 0.00 S ATOM 0 H CYS A 13 1.130 2.818 2.436 1.00 0.00 H new ATOM 0 HA CYS A 13 0.484 3.245 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.507 0.987 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.248 0.975 -0.391 1.00 0.00 H new ATOM 149 N TYR A 14 -1.420 4.383 1.635 1.00 0.00 N ATOM 150 CA TYR A 14 -2.784 4.905 1.923 1.00 0.00 C ATOM 151 C TYR A 14 -3.378 5.530 0.650 1.00 0.00 C ATOM 152 O TYR A 14 -4.474 5.185 0.250 1.00 0.00 O ATOM 153 CB TYR A 14 -2.711 5.946 3.044 1.00 0.00 C ATOM 154 CG TYR A 14 -2.985 5.277 4.371 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.545 3.966 4.597 1.00 0.00 C ATOM 156 CD2 TYR A 14 -3.672 5.969 5.376 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.794 3.348 5.829 1.00 0.00 C ATOM 158 CE2 TYR A 14 -3.921 5.349 6.607 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.481 4.040 6.834 1.00 0.00 C ATOM 160 OH TYR A 14 -3.725 3.431 8.047 1.00 0.00 O ATOM 0 H TYR A 14 -0.659 4.854 2.124 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.427 4.086 2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.727 6.414 3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.438 6.738 2.867 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.014 3.433 3.822 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.010 6.980 5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.456 2.337 6.004 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.453 5.881 7.382 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.154 2.639 8.136 1.00 0.00 H new ATOM 170 N PRO A 15 -2.637 6.427 0.044 1.00 0.00 N ATOM 171 CA PRO A 15 -3.066 7.110 -1.191 1.00 0.00 C ATOM 172 C PRO A 15 -2.840 6.201 -2.402 1.00 0.00 C ATOM 173 O PRO A 15 -3.411 6.396 -3.458 1.00 0.00 O ATOM 174 CB PRO A 15 -2.150 8.333 -1.262 1.00 0.00 C ATOM 175 CG PRO A 15 -0.897 7.986 -0.423 1.00 0.00 C ATOM 176 CD PRO A 15 -1.304 6.846 0.528 1.00 0.00 C ATOM 0 HA PRO A 15 -4.124 7.372 -1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.878 8.556 -2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.650 9.217 -0.867 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.073 7.678 -1.067 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.554 8.855 0.139 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.590 6.023 0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.345 7.186 1.563 1.00 0.00 H new ATOM 184 N HIS A 16 -2.001 5.214 -2.254 1.00 0.00 N ATOM 185 CA HIS A 16 -1.719 4.288 -3.386 1.00 0.00 C ATOM 186 C HIS A 16 -2.968 3.463 -3.694 1.00 0.00 C ATOM 187 O HIS A 16 -3.495 3.493 -4.789 1.00 0.00 O ATOM 188 CB HIS A 16 -0.577 3.350 -2.985 1.00 0.00 C ATOM 189 CG HIS A 16 0.002 2.698 -4.210 1.00 0.00 C ATOM 190 ND1 HIS A 16 0.214 1.330 -4.289 1.00 0.00 N ATOM 191 CD2 HIS A 16 0.430 3.213 -5.408 1.00 0.00 C ATOM 192 CE1 HIS A 16 0.749 1.072 -5.496 1.00 0.00 C ATOM 193 NE2 HIS A 16 0.902 2.185 -6.218 1.00 0.00 N ATOM 0 H HIS A 16 -1.496 5.008 -1.392 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.438 4.860 -4.270 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.197 3.909 -2.459 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.944 2.589 -2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.404 4.258 -5.681 1.00 0.00 H new ATOM 0 HE1 HIS A 16 1.022 0.085 -5.839 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.283 2.264 -7.161 1.00 0.00 H new ATOM 201 N CYS A 17 -3.442 2.721 -2.733 1.00 0.00 N ATOM 202 CA CYS A 17 -4.651 1.884 -2.962 1.00 0.00 C ATOM 203 C CYS A 17 -5.895 2.770 -3.016 1.00 0.00 C ATOM 204 O CYS A 17 -6.833 2.492 -3.732 1.00 0.00 O ATOM 205 CB CYS A 17 -4.794 0.879 -1.820 1.00 0.00 C ATOM 206 SG CYS A 17 -3.508 -0.384 -1.970 1.00 0.00 S ATOM 0 H CYS A 17 -3.043 2.658 -1.796 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.547 1.354 -3.909 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.710 1.388 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.780 0.416 -1.850 1.00 0.00 H new ATOM 211 N LYS A 18 -5.916 3.834 -2.262 1.00 0.00 N ATOM 212 CA LYS A 18 -7.107 4.724 -2.276 1.00 0.00 C ATOM 213 C LYS A 18 -7.375 5.209 -3.704 1.00 0.00 C ATOM 214 O LYS A 18 -8.495 5.198 -4.174 1.00 0.00 O ATOM 215 CB LYS A 18 -6.846 5.927 -1.370 1.00 0.00 C ATOM 216 CG LYS A 18 -8.105 6.789 -1.284 1.00 0.00 C ATOM 217 CD LYS A 18 -7.860 7.946 -0.317 1.00 0.00 C ATOM 218 CE LYS A 18 -9.198 8.460 0.215 1.00 0.00 C ATOM 219 NZ LYS A 18 -9.192 9.949 0.212 1.00 0.00 N ATOM 0 H LYS A 18 -5.162 4.124 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.976 4.173 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.556 5.589 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.016 6.516 -1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.365 7.173 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.948 6.188 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.231 7.616 0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.325 8.750 -0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.015 8.087 -0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.367 8.088 1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.102 10.301 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.421 10.294 0.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.049 10.294 -0.759 1.00 0.00 H new ATOM 233 N LYS A 19 -6.357 5.648 -4.392 1.00 0.00 N ATOM 234 CA LYS A 19 -6.555 6.148 -5.785 1.00 0.00 C ATOM 235 C LYS A 19 -6.624 4.980 -6.773 1.00 0.00 C ATOM 236 O LYS A 19 -7.143 5.115 -7.864 1.00 0.00 O ATOM 237 CB LYS A 19 -5.385 7.057 -6.167 1.00 0.00 C ATOM 238 CG LYS A 19 -5.630 7.643 -7.559 1.00 0.00 C ATOM 239 CD LYS A 19 -4.362 8.346 -8.049 1.00 0.00 C ATOM 240 CE LYS A 19 -4.459 8.579 -9.559 1.00 0.00 C ATOM 241 NZ LYS A 19 -4.287 7.283 -10.273 1.00 0.00 N ATOM 0 H LYS A 19 -5.396 5.683 -4.051 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.493 6.702 -5.827 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.279 7.859 -5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.453 6.492 -6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.911 6.852 -8.254 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.460 8.349 -7.527 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.237 9.297 -7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.485 7.740 -7.819 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.425 9.019 -9.809 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.694 9.287 -9.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.966 7.463 -11.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.580 6.704 -9.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.195 6.776 -10.296 1.00 0.00 H new ATOM 255 N GLU A 20 -6.096 3.842 -6.417 1.00 0.00 N ATOM 256 CA GLU A 20 -6.124 2.687 -7.357 1.00 0.00 C ATOM 257 C GLU A 20 -7.494 2.005 -7.320 1.00 0.00 C ATOM 258 O GLU A 20 -8.229 2.018 -8.287 1.00 0.00 O ATOM 259 CB GLU A 20 -5.039 1.682 -6.961 1.00 0.00 C ATOM 260 CG GLU A 20 -3.913 1.722 -7.997 1.00 0.00 C ATOM 261 CD GLU A 20 -2.774 0.800 -7.554 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.066 -0.292 -7.097 1.00 0.00 O ATOM 263 OE2 GLU A 20 -1.630 1.204 -7.681 1.00 0.00 O ATOM 0 H GLU A 20 -5.648 3.662 -5.519 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.939 3.048 -8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.648 1.922 -5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.460 0.678 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.290 1.409 -8.971 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.546 2.742 -8.110 1.00 0.00 H new ATOM 270 N THR A 21 -7.840 1.398 -6.218 1.00 0.00 N ATOM 271 CA THR A 21 -9.159 0.705 -6.131 1.00 0.00 C ATOM 272 C THR A 21 -10.198 1.637 -5.503 1.00 0.00 C ATOM 273 O THR A 21 -11.372 1.571 -5.811 1.00 0.00 O ATOM 274 CB THR A 21 -9.015 -0.545 -5.261 1.00 0.00 C ATOM 275 OG1 THR A 21 -8.910 -0.159 -3.898 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.762 -1.319 -5.672 1.00 0.00 C ATOM 0 H THR A 21 -7.268 1.351 -5.375 1.00 0.00 H new ATOM 0 HA THR A 21 -9.484 0.426 -7.133 1.00 0.00 H new ATOM 0 HB THR A 21 -9.889 -1.182 -5.394 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.819 -0.958 -3.338 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.663 -2.208 -5.050 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.844 -1.615 -6.718 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.884 -0.686 -5.542 1.00 0.00 H new ATOM 284 N GLY A 22 -9.779 2.492 -4.615 1.00 0.00 N ATOM 285 CA GLY A 22 -10.743 3.417 -3.955 1.00 0.00 C ATOM 286 C GLY A 22 -10.732 3.159 -2.446 1.00 0.00 C ATOM 287 O GLY A 22 -11.405 3.826 -1.685 1.00 0.00 O ATOM 0 H GLY A 22 -8.809 2.592 -4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.472 4.452 -4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.745 3.264 -4.355 1.00 0.00 H new ATOM 291 N TYR A 23 -9.970 2.190 -2.009 1.00 0.00 N ATOM 292 CA TYR A 23 -9.909 1.884 -0.554 1.00 0.00 C ATOM 293 C TYR A 23 -8.600 2.433 0.027 1.00 0.00 C ATOM 294 O TYR A 23 -7.547 2.249 -0.551 1.00 0.00 O ATOM 295 CB TYR A 23 -9.949 0.368 -0.353 1.00 0.00 C ATOM 296 CG TYR A 23 -11.344 -0.060 0.037 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.428 0.237 -0.798 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.551 -0.759 1.232 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.719 -0.166 -0.438 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.843 -1.161 1.593 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.927 -0.865 0.758 1.00 0.00 C ATOM 302 OH TYR A 23 -15.201 -1.263 1.112 1.00 0.00 O ATOM 0 H TYR A 23 -9.387 1.598 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.758 2.345 -0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.647 -0.138 -1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.239 0.076 0.421 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.268 0.777 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.714 -0.988 1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.555 0.062 -1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.003 -1.699 2.515 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.169 -1.737 1.969 1.00 0.00 H new ATOM 312 N PRO A 24 -8.700 3.088 1.157 1.00 0.00 N ATOM 313 CA PRO A 24 -7.534 3.669 1.841 1.00 0.00 C ATOM 314 C PRO A 24 -6.775 2.582 2.609 1.00 0.00 C ATOM 315 O PRO A 24 -5.630 2.750 2.974 1.00 0.00 O ATOM 316 CB PRO A 24 -8.154 4.684 2.805 1.00 0.00 C ATOM 317 CG PRO A 24 -9.616 4.231 3.035 1.00 0.00 C ATOM 318 CD PRO A 24 -9.983 3.312 1.855 1.00 0.00 C ATOM 0 HA PRO A 24 -6.815 4.121 1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.604 4.713 3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.120 5.689 2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.713 3.702 3.983 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.285 5.090 3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.417 2.374 2.201 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.717 3.780 1.199 1.00 0.00 H new ATOM 326 N ASN A 25 -7.411 1.469 2.857 1.00 0.00 N ATOM 327 CA ASN A 25 -6.733 0.371 3.603 1.00 0.00 C ATOM 328 C ASN A 25 -5.630 -0.238 2.736 1.00 0.00 C ATOM 329 O ASN A 25 -5.893 -0.963 1.796 1.00 0.00 O ATOM 330 CB ASN A 25 -7.756 -0.709 3.961 1.00 0.00 C ATOM 331 CG ASN A 25 -8.641 -0.212 5.106 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.798 0.101 4.902 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.143 -0.126 6.308 1.00 0.00 N ATOM 0 H ASN A 25 -8.371 1.273 2.575 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.293 0.773 4.515 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.368 -0.948 3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.245 -1.626 4.253 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.724 0.204 7.078 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.172 -0.389 6.478 1.00 0.00 H new ATOM 340 N ALA A 26 -4.396 0.049 3.046 1.00 0.00 N ATOM 341 CA ALA A 26 -3.271 -0.513 2.245 1.00 0.00 C ATOM 342 C ALA A 26 -2.107 -0.852 3.180 1.00 0.00 C ATOM 343 O ALA A 26 -1.999 -0.321 4.266 1.00 0.00 O ATOM 344 CB ALA A 26 -2.811 0.520 1.216 1.00 0.00 C ATOM 0 H ALA A 26 -4.117 0.650 3.821 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.603 -1.414 1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.989 0.109 0.631 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.640 0.767 0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.476 1.421 1.730 1.00 0.00 H new ATOM 350 N LYS A 27 -1.235 -1.732 2.770 1.00 0.00 N ATOM 351 CA LYS A 27 -0.085 -2.096 3.647 1.00 0.00 C ATOM 352 C LYS A 27 1.232 -1.904 2.891 1.00 0.00 C ATOM 353 O LYS A 27 1.273 -1.923 1.677 1.00 0.00 O ATOM 354 CB LYS A 27 -0.214 -3.558 4.076 1.00 0.00 C ATOM 355 CG LYS A 27 -0.296 -3.635 5.601 1.00 0.00 C ATOM 356 CD LYS A 27 -1.373 -2.672 6.104 1.00 0.00 C ATOM 357 CE LYS A 27 -2.116 -3.307 7.281 1.00 0.00 C ATOM 358 NZ LYS A 27 -1.535 -2.809 8.559 1.00 0.00 N ATOM 0 H LYS A 27 -1.268 -2.213 1.871 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.090 -1.452 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.104 -4.002 3.630 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.642 -4.130 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.530 -4.653 5.912 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.668 -3.381 6.041 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.919 -1.730 6.412 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.073 -2.440 5.301 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.177 -3.062 7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.037 -4.393 7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.039 -3.240 9.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.528 -3.065 8.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.632 -1.775 8.605 1.00 0.00 H new ATOM 372 N CYS A 28 2.310 -1.722 3.606 1.00 0.00 N ATOM 373 CA CYS A 28 3.630 -1.530 2.939 1.00 0.00 C ATOM 374 C CYS A 28 4.640 -2.523 3.521 1.00 0.00 C ATOM 375 O CYS A 28 5.176 -2.321 4.593 1.00 0.00 O ATOM 376 CB CYS A 28 4.124 -0.103 3.185 1.00 0.00 C ATOM 377 SG CYS A 28 5.798 0.081 2.519 1.00 0.00 S ATOM 0 H CYS A 28 2.333 -1.698 4.625 1.00 0.00 H new ATOM 0 HA CYS A 28 3.524 -1.699 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.452 0.612 2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.120 0.115 4.253 1.00 0.00 H new ATOM 382 N MET A 29 4.902 -3.595 2.826 1.00 0.00 N ATOM 383 CA MET A 29 5.876 -4.596 3.343 1.00 0.00 C ATOM 384 C MET A 29 6.904 -4.921 2.257 1.00 0.00 C ATOM 385 O MET A 29 6.560 -5.200 1.129 1.00 0.00 O ATOM 386 CB MET A 29 5.130 -5.873 3.736 1.00 0.00 C ATOM 387 CG MET A 29 6.086 -6.824 4.456 1.00 0.00 C ATOM 388 SD MET A 29 5.131 -7.995 5.454 1.00 0.00 S ATOM 389 CE MET A 29 3.850 -8.347 4.226 1.00 0.00 C ATOM 0 H MET A 29 4.484 -3.821 1.923 1.00 0.00 H new ATOM 0 HA MET A 29 6.388 -4.188 4.215 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.287 -5.629 4.383 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.721 -6.355 2.848 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.697 -7.361 3.731 1.00 0.00 H new ATOM 0 HG3 MET A 29 6.768 -6.259 5.091 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.383 -9.306 4.452 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.096 -7.561 4.252 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.299 -8.387 3.233 1.00 0.00 H new ATOM 399 N ASN A 30 8.165 -4.886 2.588 1.00 0.00 N ATOM 400 CA ASN A 30 9.210 -5.196 1.571 1.00 0.00 C ATOM 401 C ASN A 30 9.163 -4.152 0.452 1.00 0.00 C ATOM 402 O ASN A 30 9.318 -4.465 -0.711 1.00 0.00 O ATOM 403 CB ASN A 30 8.959 -6.586 0.983 1.00 0.00 C ATOM 404 CG ASN A 30 9.797 -7.620 1.737 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.652 -8.263 1.161 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.589 -7.808 3.013 1.00 0.00 N ATOM 0 H ASN A 30 8.517 -4.657 3.517 1.00 0.00 H new ATOM 0 HA ASN A 30 10.191 -5.176 2.045 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.901 -6.837 1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.217 -6.596 -0.076 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.144 -8.494 3.525 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.872 -7.269 3.498 1.00 0.00 H new ATOM 413 N ARG A 31 8.958 -2.914 0.800 1.00 0.00 N ATOM 414 CA ARG A 31 8.910 -1.841 -0.234 1.00 0.00 C ATOM 415 C ARG A 31 7.763 -2.100 -1.217 1.00 0.00 C ATOM 416 O ARG A 31 7.742 -1.562 -2.307 1.00 0.00 O ATOM 417 CB ARG A 31 10.236 -1.814 -0.998 1.00 0.00 C ATOM 418 CG ARG A 31 11.399 -1.793 -0.003 1.00 0.00 C ATOM 419 CD ARG A 31 12.711 -1.569 -0.758 1.00 0.00 C ATOM 420 NE ARG A 31 13.805 -2.330 -0.092 1.00 0.00 N ATOM 421 CZ ARG A 31 15.050 -2.010 -0.315 1.00 0.00 C ATOM 422 NH1 ARG A 31 15.377 -1.381 -1.410 1.00 0.00 N ATOM 423 NH2 ARG A 31 15.968 -2.322 0.557 1.00 0.00 N ATOM 0 H ARG A 31 8.821 -2.596 1.759 1.00 0.00 H new ATOM 0 HA ARG A 31 8.745 -0.882 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.313 -2.688 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.279 -0.936 -1.642 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.250 -1.001 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.439 -2.734 0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.607 -1.893 -1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.954 -0.507 -0.779 1.00 0.00 H new ATOM 0 HE ARG A 31 13.581 -3.100 0.538 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.659 -1.139 -2.093 1.00 0.00 H new ATOM 0 HH12 ARG A 31 16.351 -1.131 -1.583 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.712 -2.816 1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.942 -2.072 0.384 1.00 0.00 H new ATOM 437 N LYS A 32 6.807 -2.908 -0.847 1.00 0.00 N ATOM 438 CA LYS A 32 5.670 -3.179 -1.776 1.00 0.00 C ATOM 439 C LYS A 32 4.361 -2.725 -1.127 1.00 0.00 C ATOM 440 O LYS A 32 4.232 -2.696 0.081 1.00 0.00 O ATOM 441 CB LYS A 32 5.606 -4.678 -2.095 1.00 0.00 C ATOM 442 CG LYS A 32 5.035 -5.446 -0.902 1.00 0.00 C ATOM 443 CD LYS A 32 3.760 -6.179 -1.325 1.00 0.00 C ATOM 444 CE LYS A 32 4.132 -7.408 -2.159 1.00 0.00 C ATOM 445 NZ LYS A 32 3.808 -8.646 -1.396 1.00 0.00 N ATOM 0 H LYS A 32 6.762 -3.390 0.051 1.00 0.00 H new ATOM 0 HA LYS A 32 5.820 -2.627 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.985 -4.844 -2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.603 -5.050 -2.333 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.770 -6.160 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.817 -4.758 -0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.192 -6.481 -0.445 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.120 -5.513 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.588 -7.398 -3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.194 -7.387 -2.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.061 -9.480 -1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.346 -8.656 -0.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.790 -8.667 -1.185 1.00 0.00 H new ATOM 459 N CYS A 33 3.389 -2.363 -1.920 1.00 0.00 N ATOM 460 CA CYS A 33 2.091 -1.903 -1.346 1.00 0.00 C ATOM 461 C CYS A 33 0.988 -2.905 -1.694 1.00 0.00 C ATOM 462 O CYS A 33 0.995 -3.511 -2.748 1.00 0.00 O ATOM 463 CB CYS A 33 1.737 -0.532 -1.929 1.00 0.00 C ATOM 464 SG CYS A 33 2.645 0.757 -1.041 1.00 0.00 S ATOM 0 H CYS A 33 3.437 -2.366 -2.939 1.00 0.00 H new ATOM 0 HA CYS A 33 2.180 -1.829 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.986 -0.501 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.664 -0.357 -1.848 1.00 0.00 H new ATOM 469 N LYS A 34 0.034 -3.077 -0.820 1.00 0.00 N ATOM 470 CA LYS A 34 -1.075 -4.032 -1.102 1.00 0.00 C ATOM 471 C LYS A 34 -2.414 -3.327 -0.875 1.00 0.00 C ATOM 472 O LYS A 34 -2.509 -2.390 -0.107 1.00 0.00 O ATOM 473 CB LYS A 34 -0.967 -5.240 -0.170 1.00 0.00 C ATOM 474 CG LYS A 34 -0.227 -6.370 -0.888 1.00 0.00 C ATOM 475 CD LYS A 34 -1.216 -7.164 -1.746 1.00 0.00 C ATOM 476 CE LYS A 34 -0.495 -7.724 -2.974 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.357 -8.745 -3.635 1.00 0.00 N ATOM 0 H LYS A 34 -0.025 -2.597 0.078 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.009 -4.372 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.436 -4.964 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.961 -5.573 0.128 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.566 -5.960 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.249 -7.027 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.648 -7.977 -1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.040 -6.522 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.266 -6.919 -3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.455 -8.170 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.867 -9.125 -4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.554 -9.518 -2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.252 -8.305 -3.930 1.00 0.00 H new ATOM 491 N CYS A 35 -3.447 -3.767 -1.541 1.00 0.00 N ATOM 492 CA CYS A 35 -4.775 -3.113 -1.369 1.00 0.00 C ATOM 493 C CYS A 35 -5.762 -4.091 -0.727 1.00 0.00 C ATOM 494 O CYS A 35 -6.057 -5.138 -1.270 1.00 0.00 O ATOM 495 CB CYS A 35 -5.307 -2.683 -2.737 1.00 0.00 C ATOM 496 SG CYS A 35 -4.136 -1.538 -3.503 1.00 0.00 S ATOM 0 H CYS A 35 -3.429 -4.549 -2.195 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.664 -2.242 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.450 -3.555 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.281 -2.206 -2.627 1.00 0.00 H new ATOM 501 N PHE A 36 -6.279 -3.752 0.422 1.00 0.00 N ATOM 502 CA PHE A 36 -7.253 -4.654 1.099 1.00 0.00 C ATOM 503 C PHE A 36 -8.673 -4.298 0.651 1.00 0.00 C ATOM 504 O PHE A 36 -9.645 -4.797 1.182 1.00 0.00 O ATOM 505 CB PHE A 36 -7.142 -4.478 2.615 1.00 0.00 C ATOM 506 CG PHE A 36 -5.967 -5.273 3.140 1.00 0.00 C ATOM 507 CD1 PHE A 36 -4.941 -5.674 2.275 1.00 0.00 C ATOM 508 CD2 PHE A 36 -5.905 -5.608 4.498 1.00 0.00 C ATOM 509 CE1 PHE A 36 -3.855 -6.408 2.767 1.00 0.00 C ATOM 510 CE2 PHE A 36 -4.818 -6.341 4.990 1.00 0.00 C ATOM 511 CZ PHE A 36 -3.794 -6.742 4.125 1.00 0.00 C ATOM 0 H PHE A 36 -6.069 -2.888 0.922 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.034 -5.689 0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.017 -3.423 2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.062 -4.810 3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.988 -5.417 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.696 -5.301 5.166 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.064 -6.716 2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.770 -6.597 6.038 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.957 -7.309 4.505 1.00 0.00 H new ATOM 521 N GLY A 37 -8.802 -3.436 -0.321 1.00 0.00 N ATOM 522 CA GLY A 37 -10.161 -3.047 -0.797 1.00 0.00 C ATOM 523 C GLY A 37 -10.363 -3.534 -2.233 1.00 0.00 C ATOM 524 O GLY A 37 -11.019 -2.891 -3.030 1.00 0.00 O ATOM 0 H GLY A 37 -8.026 -2.985 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.922 -3.478 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.277 -1.964 -0.750 1.00 0.00 H new ATOM 528 N ARG A 38 -9.807 -4.665 -2.572 1.00 0.00 N ATOM 529 CA ARG A 38 -9.969 -5.189 -3.958 1.00 0.00 C ATOM 530 C ARG A 38 -11.458 -5.339 -4.279 1.00 0.00 C ATOM 531 O ARG A 38 -12.263 -5.052 -3.409 1.00 0.00 O ATOM 532 CB ARG A 38 -9.285 -6.552 -4.071 1.00 0.00 C ATOM 533 CG ARG A 38 -9.988 -7.558 -3.156 1.00 0.00 C ATOM 534 CD ARG A 38 -11.060 -8.314 -3.946 1.00 0.00 C ATOM 535 NE ARG A 38 -10.495 -8.756 -5.253 1.00 0.00 N ATOM 536 CZ ARG A 38 -11.265 -8.833 -6.304 1.00 0.00 C ATOM 537 NH1 ARG A 38 -12.347 -9.562 -6.271 1.00 0.00 N ATOM 538 NH2 ARG A 38 -10.952 -8.179 -7.390 1.00 0.00 N ATOM 539 OXT ARG A 38 -11.766 -5.739 -5.389 1.00 0.00 O ATOM 0 H ARG A 38 -9.248 -5.249 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.514 -4.493 -4.663 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.316 -6.901 -5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.234 -6.467 -3.795 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.262 -8.260 -2.746 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.443 -7.040 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.406 -9.177 -3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.926 -7.673 -4.110 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.507 -8.998 -5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.592 -10.073 -5.423 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.948 -9.621 -7.093 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -10.107 -7.609 -7.416 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.553 -8.238 -8.212 1.00 0.00 H new TER 553 ARG A 38