USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 2.06 K(o=2.4,f=-8.2!) USER MOD Set 2.2: A 90 THR OG1 : rot 167:sc= 0.352 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.186 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0479) USER MOD Single : A 100 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.3) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.904 6.432 9.645 1.00 1.00 N ATOM 2 CA ALA A 79 0.204 5.822 8.857 1.00 1.00 C ATOM 3 C ALA A 79 0.513 6.644 7.608 1.00 1.00 C ATOM 4 O ALA A 79 -0.345 7.361 7.111 1.00 1.00 O ATOM 5 CB ALA A 79 -0.174 4.380 8.481 1.00 1.00 C ATOM 0 HA ALA A 79 1.106 5.811 9.469 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.634 3.931 7.904 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.339 3.799 9.388 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.086 4.387 7.883 1.00 1.00 H new ATOM 11 N ARG A 80 1.729 6.523 7.061 1.00 1.00 N ATOM 12 CA ARG A 80 2.206 7.153 5.802 1.00 1.00 C ATOM 13 C ARG A 80 1.508 6.590 4.539 1.00 1.00 C ATOM 14 O ARG A 80 2.145 6.029 3.651 1.00 1.00 O ATOM 15 CB ARG A 80 3.750 7.075 5.741 1.00 1.00 C ATOM 16 CG ARG A 80 4.398 7.926 6.849 1.00 1.00 C ATOM 17 CD ARG A 80 4.459 9.418 6.504 1.00 1.00 C ATOM 18 NE ARG A 80 4.532 10.253 7.721 1.00 1.00 N ATOM 19 CZ ARG A 80 3.533 10.895 8.301 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.318 10.869 7.849 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.706 11.644 9.341 1.00 1.00 N ATOM 0 H ARG A 80 2.453 5.955 7.501 1.00 1.00 H new ATOM 0 HA ARG A 80 1.922 8.205 5.812 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.068 6.037 5.844 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.095 7.419 4.766 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.836 7.796 7.774 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.408 7.561 7.035 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.328 9.612 5.876 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.579 9.695 5.924 1.00 1.00 H new ATOM 0 HE ARG A 80 5.449 10.343 8.159 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.098 10.335 7.008 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.582 11.382 8.334 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.638 11.755 9.741 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.910 12.124 9.762 1.00 1.00 H new ATOM 35 N LYS A 81 0.176 6.706 4.491 1.00 1.00 N ATOM 36 CA LYS A 81 -0.741 6.297 3.428 1.00 1.00 C ATOM 37 C LYS A 81 -0.352 6.929 2.094 1.00 1.00 C ATOM 38 O LYS A 81 -0.120 8.132 1.974 1.00 1.00 O ATOM 39 CB LYS A 81 -2.173 6.723 3.814 1.00 1.00 C ATOM 40 CG LYS A 81 -2.786 5.874 4.940 1.00 1.00 C ATOM 41 CD LYS A 81 -3.807 6.675 5.765 1.00 1.00 C ATOM 42 CE LYS A 81 -4.565 5.746 6.725 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.317 6.515 7.755 1.00 1.00 N ATOM 0 H LYS A 81 -0.331 7.128 5.269 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.690 5.214 3.313 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.161 7.768 4.124 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.812 6.659 2.933 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.272 4.997 4.511 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.994 5.511 5.595 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.296 7.454 6.330 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.511 7.174 5.099 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.257 5.123 6.158 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.860 5.075 7.215 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.816 5.855 8.385 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.653 7.090 8.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.007 7.137 7.288 1.00 1.00 H new ATOM 57 N VAL A 82 -0.300 6.066 1.094 1.00 1.00 N ATOM 58 CA VAL A 82 -0.081 6.411 -0.312 1.00 1.00 C ATOM 59 C VAL A 82 -1.322 7.053 -0.929 1.00 1.00 C ATOM 60 O VAL A 82 -2.435 6.541 -0.794 1.00 1.00 O ATOM 61 CB VAL A 82 0.250 5.140 -1.127 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.371 5.413 -2.637 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.538 4.489 -0.622 1.00 1.00 C ATOM 0 H VAL A 82 -0.413 5.063 1.239 1.00 1.00 H new ATOM 0 HA VAL A 82 0.748 7.118 -0.344 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.589 4.459 -0.981 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.604 4.484 -3.157 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.572 5.812 -3.011 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.166 6.137 -2.813 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.750 3.597 -1.211 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.364 5.193 -0.720 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.419 4.212 0.426 1.00 1.00 H new ATOM 73 N LYS A 83 -1.123 8.143 -1.665 1.00 1.00 N ATOM 74 CA LYS A 83 -2.123 8.739 -2.538 1.00 1.00 C ATOM 75 C LYS A 83 -1.674 8.459 -3.969 1.00 1.00 C ATOM 76 O LYS A 83 -0.544 8.768 -4.354 1.00 1.00 O ATOM 77 CB LYS A 83 -2.301 10.249 -2.327 1.00 1.00 C ATOM 78 CG LYS A 83 -3.482 10.559 -1.399 1.00 1.00 C ATOM 79 CD LYS A 83 -3.641 12.078 -1.226 1.00 1.00 C ATOM 80 CE LYS A 83 -5.034 12.465 -0.705 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.224 12.118 0.731 1.00 1.00 N ATOM 0 H LYS A 83 -0.237 8.648 -1.669 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.095 8.300 -2.313 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.387 10.667 -1.905 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.458 10.735 -3.290 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.398 10.135 -1.811 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.323 10.090 -0.428 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.883 12.444 -0.534 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.464 12.570 -2.182 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.184 13.536 -0.839 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.794 11.960 -1.301 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.179 12.399 1.033 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.109 11.092 0.858 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.517 12.620 1.306 1.00 1.00 H new ATOM 95 N GLN A 84 -2.538 7.807 -4.737 1.00 1.00 N ATOM 96 CA GLN A 84 -2.357 7.697 -6.167 1.00 1.00 C ATOM 97 C GLN A 84 -2.950 8.987 -6.726 1.00 1.00 C ATOM 98 O GLN A 84 -3.967 9.481 -6.235 1.00 1.00 O ATOM 99 CB GLN A 84 -3.025 6.422 -6.723 1.00 1.00 C ATOM 100 CG GLN A 84 -3.733 6.585 -8.073 1.00 1.00 C ATOM 101 CD GLN A 84 -4.341 5.270 -8.557 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.543 5.056 -8.485 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.547 4.336 -9.041 1.00 1.00 N ATOM 0 H GLN A 84 -3.376 7.345 -4.383 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.312 7.592 -6.457 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.264 5.648 -6.822 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.751 6.064 -5.992 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.517 7.337 -7.984 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.023 6.952 -8.814 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.543 4.503 -9.106 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.937 3.446 -9.351 1.00 1.00 H new ATOM 112 N TYR A 85 -2.351 9.481 -7.791 1.00 1.00 N ATOM 113 CA TYR A 85 -2.851 10.617 -8.554 1.00 1.00 C ATOM 114 C TYR A 85 -2.907 10.215 -10.027 1.00 1.00 C ATOM 115 O TYR A 85 -2.012 9.515 -10.499 1.00 1.00 O ATOM 116 CB TYR A 85 -1.937 11.832 -8.323 1.00 1.00 C ATOM 117 CG TYR A 85 -1.730 12.259 -6.883 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.640 13.150 -6.288 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.606 11.817 -6.160 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.429 13.619 -4.976 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.381 12.280 -4.848 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.291 13.188 -4.256 1.00 1.00 C ATOM 123 OH TYR A 85 -1.092 13.657 -2.996 1.00 1.00 O ATOM 0 H TYR A 85 -1.482 9.097 -8.162 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.853 10.898 -8.231 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.962 11.613 -8.757 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.348 12.678 -8.874 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.508 13.478 -6.841 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.086 11.121 -6.612 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.132 14.303 -4.524 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.484 11.943 -4.296 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.270 13.270 -2.629 1.00 1.00 H new ATOM 133 N LYS A 86 -3.926 10.655 -10.765 1.00 1.00 N ATOM 134 CA LYS A 86 -4.101 10.392 -12.204 1.00 1.00 C ATOM 135 C LYS A 86 -4.448 11.694 -12.921 1.00 1.00 C ATOM 136 O LYS A 86 -5.218 12.487 -12.395 1.00 1.00 O ATOM 137 CB LYS A 86 -5.190 9.317 -12.376 1.00 1.00 C ATOM 138 CG LYS A 86 -5.554 9.063 -13.849 1.00 1.00 C ATOM 139 CD LYS A 86 -6.392 7.783 -13.984 1.00 1.00 C ATOM 140 CE LYS A 86 -6.681 7.488 -15.464 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.542 6.282 -15.628 1.00 1.00 N ATOM 0 H LYS A 86 -4.678 11.221 -10.372 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.180 10.016 -12.650 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.848 8.385 -11.926 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.085 9.623 -11.834 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.111 9.913 -14.244 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.645 8.974 -14.444 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.861 6.943 -13.536 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.329 7.895 -13.439 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.171 8.349 -15.918 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.741 7.339 -15.996 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.716 6.114 -16.640 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.063 5.455 -15.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.449 6.434 -15.142 1.00 1.00 H new ATOM 155 N ASN A 87 -3.889 11.915 -14.109 1.00 1.00 N ATOM 156 CA ASN A 87 -4.027 13.180 -14.840 1.00 1.00 C ATOM 157 C ASN A 87 -4.973 13.059 -16.059 1.00 1.00 C ATOM 158 O ASN A 87 -4.591 12.448 -17.062 1.00 1.00 O ATOM 159 CB ASN A 87 -2.619 13.635 -15.229 1.00 1.00 C ATOM 160 CG ASN A 87 -2.583 15.010 -15.863 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.534 15.491 -16.461 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.492 15.715 -15.713 1.00 1.00 N ATOM 0 H ASN A 87 -3.324 11.220 -14.597 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.498 13.931 -14.205 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -1.988 13.636 -14.340 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.191 12.912 -15.923 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.439 16.660 -16.094 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.694 15.320 -15.215 1.00 1.00 H new ATOM 169 N PRO A 88 -6.178 13.670 -16.019 1.00 1.00 N ATOM 170 CA PRO A 88 -7.130 13.694 -17.136 1.00 1.00 C ATOM 171 C PRO A 88 -6.578 14.200 -18.481 1.00 1.00 C ATOM 172 O PRO A 88 -7.095 13.820 -19.535 1.00 1.00 O ATOM 173 CB PRO A 88 -8.283 14.594 -16.669 1.00 1.00 C ATOM 174 CG PRO A 88 -8.240 14.501 -15.148 1.00 1.00 C ATOM 175 CD PRO A 88 -6.750 14.362 -14.869 1.00 1.00 C ATOM 0 HA PRO A 88 -7.423 12.667 -17.355 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.149 15.621 -17.009 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.240 14.251 -17.062 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.660 15.388 -14.675 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.804 13.645 -14.778 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.287 15.340 -14.735 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.578 13.799 -13.952 1.00 1.00 H new ATOM 183 N HIS A 89 -5.542 15.055 -18.464 1.00 1.00 N ATOM 184 CA HIS A 89 -4.984 15.715 -19.658 1.00 1.00 C ATOM 185 C HIS A 89 -3.875 14.910 -20.357 1.00 1.00 C ATOM 186 O HIS A 89 -3.589 15.167 -21.528 1.00 1.00 O ATOM 187 CB HIS A 89 -4.462 17.109 -19.254 1.00 1.00 C ATOM 188 CG HIS A 89 -5.493 17.954 -18.546 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.523 18.654 -19.149 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.580 18.160 -17.194 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.226 19.279 -18.180 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.666 18.993 -16.985 1.00 1.00 N ATOM 0 H HIS A 89 -5.059 15.312 -17.603 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.789 15.795 -20.388 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.594 16.990 -18.606 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.123 17.635 -20.147 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -4.927 17.751 -16.437 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.093 19.904 -18.335 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -6.989 19.334 -16.080 1.00 1.00 H new ATOM 201 N THR A 90 -3.259 13.941 -19.667 1.00 1.00 N ATOM 202 CA THR A 90 -2.075 13.195 -20.159 1.00 1.00 C ATOM 203 C THR A 90 -2.202 11.669 -20.068 1.00 1.00 C ATOM 204 O THR A 90 -1.485 10.957 -20.776 1.00 1.00 O ATOM 205 CB THR A 90 -0.812 13.610 -19.392 1.00 1.00 C ATOM 206 OG1 THR A 90 -0.924 13.201 -18.052 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.597 15.118 -19.360 1.00 1.00 C ATOM 0 H THR A 90 -3.566 13.644 -18.741 1.00 1.00 H new ATOM 0 HA THR A 90 -2.006 13.458 -21.215 1.00 1.00 H new ATOM 0 HB THR A 90 0.023 13.140 -19.912 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.052 13.278 -17.612 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.312 15.344 -18.803 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.501 15.494 -20.379 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.448 15.597 -18.875 1.00 1.00 H new ATOM 215 N GLY A 91 -3.111 11.146 -19.231 1.00 1.00 N ATOM 216 CA GLY A 91 -3.231 9.708 -18.955 1.00 1.00 C ATOM 217 C GLY A 91 -2.085 9.132 -18.102 1.00 1.00 C ATOM 218 O GLY A 91 -1.954 7.910 -17.986 1.00 1.00 O ATOM 0 H GLY A 91 -3.788 11.715 -18.723 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.177 9.525 -18.445 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.270 9.170 -19.902 1.00 1.00 H new ATOM 222 N GLU A 92 -1.246 9.986 -17.508 1.00 1.00 N ATOM 223 CA GLU A 92 -0.235 9.628 -16.530 1.00 1.00 C ATOM 224 C GLU A 92 -0.907 9.346 -15.184 1.00 1.00 C ATOM 225 O GLU A 92 -1.905 9.964 -14.803 1.00 1.00 O ATOM 226 CB GLU A 92 0.739 10.800 -16.327 1.00 1.00 C ATOM 227 CG GLU A 92 1.635 11.140 -17.519 1.00 1.00 C ATOM 228 CD GLU A 92 2.457 12.420 -17.247 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.873 13.460 -16.854 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.700 12.390 -17.439 1.00 1.00 O ATOM 0 H GLU A 92 -1.260 10.986 -17.710 1.00 1.00 H new ATOM 0 HA GLU A 92 0.300 8.749 -16.890 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.161 11.687 -16.068 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.376 10.574 -15.472 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.309 10.307 -17.721 1.00 1.00 H new ATOM 0 HG3 GLU A 92 1.023 11.279 -18.410 1.00 1.00 H new ATOM 237 N VAL A 93 -0.284 8.454 -14.429 1.00 1.00 N ATOM 238 CA VAL A 93 -0.602 8.104 -13.046 1.00 1.00 C ATOM 239 C VAL A 93 0.693 8.096 -12.221 1.00 1.00 C ATOM 240 O VAL A 93 1.795 7.877 -12.735 1.00 1.00 O ATOM 241 CB VAL A 93 -1.290 6.727 -12.990 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.843 6.351 -11.599 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.453 6.641 -13.986 1.00 1.00 C ATOM 0 H VAL A 93 0.508 7.919 -14.785 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.288 8.841 -12.630 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.497 6.024 -13.245 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.311 5.368 -11.647 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.027 6.330 -10.877 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.582 7.090 -11.289 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.916 5.656 -13.920 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.192 7.406 -13.749 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.078 6.799 -14.997 1.00 1.00 H new ATOM 253 N ILE A 94 0.539 8.315 -10.924 1.00 1.00 N ATOM 254 CA ILE A 94 1.581 8.319 -9.894 1.00 1.00 C ATOM 255 C ILE A 94 1.019 7.729 -8.602 1.00 1.00 C ATOM 256 O ILE A 94 -0.190 7.633 -8.415 1.00 1.00 O ATOM 257 CB ILE A 94 2.122 9.739 -9.566 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.527 10.893 -10.393 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.658 9.745 -9.647 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.919 12.260 -9.833 1.00 1.00 C ATOM 0 H ILE A 94 -0.381 8.509 -10.530 1.00 1.00 H new ATOM 0 HA ILE A 94 2.405 7.728 -10.293 1.00 1.00 H new ATOM 0 HB ILE A 94 1.787 9.942 -8.549 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.868 10.813 -11.425 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.441 10.805 -10.408 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.031 10.743 -9.416 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.063 9.031 -8.929 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.970 9.465 -10.653 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.478 13.045 -10.447 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.555 12.352 -8.810 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.004 12.359 -9.842 1.00 1.00 H new ATOM 272 N GLU A 95 1.922 7.440 -7.673 1.00 1.00 N ATOM 273 CA GLU A 95 1.677 6.987 -6.304 1.00 1.00 C ATOM 274 C GLU A 95 2.779 7.543 -5.392 1.00 1.00 C ATOM 275 O GLU A 95 3.964 7.279 -5.612 1.00 1.00 O ATOM 276 CB GLU A 95 1.737 5.457 -6.254 1.00 1.00 C ATOM 277 CG GLU A 95 0.434 4.799 -6.706 1.00 1.00 C ATOM 278 CD GLU A 95 0.582 3.268 -6.822 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.917 2.596 -5.817 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.350 2.721 -7.927 1.00 1.00 O ATOM 0 H GLU A 95 2.920 7.521 -7.869 1.00 1.00 H new ATOM 0 HA GLU A 95 0.697 7.333 -5.976 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.553 5.109 -6.887 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.965 5.140 -5.236 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.359 5.036 -5.997 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.133 5.210 -7.670 1.00 1.00 H new ATOM 287 N THR A 96 2.401 8.328 -4.385 1.00 1.00 N ATOM 288 CA THR A 96 3.344 8.970 -3.446 1.00 1.00 C ATOM 289 C THR A 96 2.715 9.033 -2.048 1.00 1.00 C ATOM 290 O THR A 96 1.491 9.048 -1.919 1.00 1.00 O ATOM 291 CB THR A 96 3.803 10.377 -3.918 1.00 1.00 C ATOM 292 OG1 THR A 96 3.139 11.407 -3.211 1.00 1.00 O ATOM 293 CG2 THR A 96 3.564 10.690 -5.405 1.00 1.00 C ATOM 0 H THR A 96 1.424 8.544 -4.189 1.00 1.00 H new ATOM 0 HA THR A 96 4.245 8.357 -3.412 1.00 1.00 H new ATOM 0 HB THR A 96 4.876 10.347 -3.728 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.452 12.278 -3.532 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.921 11.696 -5.627 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.104 9.970 -6.020 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.498 10.627 -5.623 1.00 1.00 H new ATOM 301 N LYS A 97 3.521 9.062 -0.984 1.00 1.00 N ATOM 302 CA LYS A 97 3.044 9.225 0.407 1.00 1.00 C ATOM 303 C LYS A 97 3.112 10.701 0.862 1.00 1.00 C ATOM 304 O LYS A 97 2.961 10.995 2.050 1.00 1.00 O ATOM 305 CB LYS A 97 3.871 8.322 1.337 1.00 1.00 C ATOM 306 CG LYS A 97 3.926 6.844 0.904 1.00 1.00 C ATOM 307 CD LYS A 97 5.002 6.058 1.674 1.00 1.00 C ATOM 308 CE LYS A 97 5.346 4.712 1.015 1.00 1.00 C ATOM 309 NZ LYS A 97 6.096 4.880 -0.265 1.00 1.00 N ATOM 0 H LYS A 97 4.535 8.973 -1.056 1.00 1.00 H new ATOM 0 HA LYS A 97 1.997 8.927 0.455 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.888 8.710 1.391 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.455 8.378 2.343 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.953 6.382 1.068 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.130 6.787 -0.165 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.906 6.663 1.745 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.656 5.880 2.692 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.941 4.114 1.706 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.427 4.158 0.824 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.437 3.953 -0.592 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.467 5.291 -0.984 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.907 5.513 -0.112 1.00 1.00 H new ATOM 323 N GLY A 98 3.393 11.608 -0.079 1.00 1.00 N ATOM 324 CA GLY A 98 3.680 13.024 0.118 1.00 1.00 C ATOM 325 C GLY A 98 4.982 13.476 -0.555 1.00 1.00 C ATOM 326 O GLY A 98 5.573 12.765 -1.373 1.00 1.00 O ATOM 0 H GLY A 98 3.427 11.350 -1.065 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.852 13.614 -0.275 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.740 13.231 1.187 1.00 1.00 H new ATOM 330 N GLY A 99 5.419 14.674 -0.172 1.00 1.00 N ATOM 331 CA GLY A 99 6.723 15.239 -0.496 1.00 1.00 C ATOM 332 C GLY A 99 6.924 15.773 -1.922 1.00 1.00 C ATOM 333 O GLY A 99 6.131 15.561 -2.844 1.00 1.00 O ATOM 0 H GLY A 99 4.849 15.301 0.396 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.920 16.054 0.200 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.477 14.474 -0.313 1.00 1.00 H new ATOM 337 N ASN A 100 8.047 16.476 -2.084 1.00 1.00 N ATOM 338 CA ASN A 100 8.640 16.935 -3.336 1.00 1.00 C ATOM 339 C ASN A 100 8.904 15.709 -4.247 1.00 1.00 C ATOM 340 O ASN A 100 9.848 14.949 -4.034 1.00 1.00 O ATOM 341 CB ASN A 100 9.904 17.738 -2.938 1.00 1.00 C ATOM 342 CG ASN A 100 10.981 17.927 -3.999 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.789 17.743 -5.194 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.156 18.318 -3.554 1.00 1.00 N ATOM 0 H ASN A 100 8.606 16.759 -1.279 1.00 1.00 H new ATOM 0 HA ASN A 100 7.995 17.589 -3.923 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.584 18.725 -2.604 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.360 17.244 -2.080 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.923 18.472 -4.208 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.299 18.467 -2.555 1.00 1.00 H new ATOM 351 N HIS A 101 8.017 15.496 -5.234 1.00 1.00 N ATOM 352 CA HIS A 101 8.096 14.420 -6.237 1.00 1.00 C ATOM 353 C HIS A 101 7.901 15.010 -7.644 1.00 1.00 C ATOM 354 O HIS A 101 6.929 15.728 -7.869 1.00 1.00 O ATOM 355 CB HIS A 101 7.084 13.318 -5.866 1.00 1.00 C ATOM 356 CG HIS A 101 7.283 12.034 -6.638 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.254 11.074 -6.400 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.539 11.614 -7.706 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.104 10.093 -7.311 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.069 10.400 -8.119 1.00 1.00 N ATOM 0 H HIS A 101 7.197 16.089 -5.360 1.00 1.00 H new ATOM 0 HA HIS A 101 9.080 13.951 -6.245 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.162 13.108 -4.799 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.074 13.688 -6.045 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.698 12.130 -8.145 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.714 9.205 -7.383 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.733 9.836 -8.900 1.00 1.00 H new ATOM 369 N LYS A 102 8.787 14.690 -8.600 1.00 1.00 N ATOM 370 CA LYS A 102 8.876 15.348 -9.930 1.00 1.00 C ATOM 371 C LYS A 102 7.554 15.499 -10.695 1.00 1.00 C ATOM 372 O LYS A 102 7.077 16.616 -10.850 1.00 1.00 O ATOM 373 CB LYS A 102 9.987 14.687 -10.755 1.00 1.00 C ATOM 374 CG LYS A 102 10.383 15.632 -11.902 1.00 1.00 C ATOM 375 CD LYS A 102 11.603 15.132 -12.670 1.00 1.00 C ATOM 376 CE LYS A 102 12.881 15.155 -11.815 1.00 1.00 C ATOM 377 NZ LYS A 102 14.076 14.729 -12.591 1.00 1.00 N ATOM 0 H LYS A 102 9.480 13.952 -8.476 1.00 1.00 H new ATOM 0 HA LYS A 102 9.140 16.388 -9.740 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.851 14.477 -10.124 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.644 13.733 -11.154 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.543 15.738 -12.588 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.592 16.623 -11.498 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.419 14.115 -13.017 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.750 15.750 -13.556 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.040 16.161 -11.427 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.754 14.498 -10.955 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.916 14.758 -11.979 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.936 13.759 -12.940 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.213 15.371 -13.398 1.00 1.00 H new ATOM 391 N THR A 103 6.913 14.404 -11.114 1.00 1.00 N ATOM 392 CA THR A 103 5.684 14.477 -11.943 1.00 1.00 C ATOM 393 C THR A 103 4.540 15.178 -11.208 1.00 1.00 C ATOM 394 O THR A 103 3.849 16.016 -11.784 1.00 1.00 O ATOM 395 CB THR A 103 5.235 13.081 -12.410 1.00 1.00 C ATOM 396 OG1 THR A 103 6.309 12.448 -13.075 1.00 1.00 O ATOM 397 CG2 THR A 103 4.059 13.185 -13.379 1.00 1.00 C ATOM 0 H THR A 103 7.216 13.454 -10.899 1.00 1.00 H new ATOM 0 HA THR A 103 5.936 15.072 -12.821 1.00 1.00 H new ATOM 0 HB THR A 103 4.928 12.506 -11.536 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.030 11.557 -13.373 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.759 12.186 -13.696 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.221 13.675 -12.883 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.356 13.768 -14.251 1.00 1.00 H new ATOM 405 N LEU A 104 4.404 14.916 -9.904 1.00 1.00 N ATOM 406 CA LEU A 104 3.406 15.559 -9.043 1.00 1.00 C ATOM 407 C LEU A 104 3.584 17.088 -9.008 1.00 1.00 C ATOM 408 O LEU A 104 2.598 17.822 -9.081 1.00 1.00 O ATOM 409 CB LEU A 104 3.504 14.910 -7.644 1.00 1.00 C ATOM 410 CG LEU A 104 2.470 15.372 -6.604 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.034 15.131 -7.071 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.672 14.602 -5.299 1.00 1.00 C ATOM 0 H LEU A 104 4.991 14.243 -9.411 1.00 1.00 H new ATOM 0 HA LEU A 104 2.403 15.402 -9.441 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.413 13.830 -7.761 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.500 15.104 -7.246 1.00 1.00 H new ATOM 0 HG LEU A 104 2.620 16.442 -6.461 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.340 15.473 -6.304 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.854 15.682 -7.994 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.883 14.066 -7.248 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.938 14.932 -4.564 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.547 13.535 -5.483 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.676 14.789 -4.918 1.00 1.00 H new ATOM 424 N LYS A 105 4.832 17.579 -8.975 1.00 1.00 N ATOM 425 CA LYS A 105 5.146 19.016 -9.046 1.00 1.00 C ATOM 426 C LYS A 105 4.806 19.623 -10.410 1.00 1.00 C ATOM 427 O LYS A 105 4.312 20.748 -10.460 1.00 1.00 O ATOM 428 CB LYS A 105 6.622 19.243 -8.665 1.00 1.00 C ATOM 429 CG LYS A 105 7.093 20.707 -8.743 1.00 1.00 C ATOM 430 CD LYS A 105 6.350 21.698 -7.831 1.00 1.00 C ATOM 431 CE LYS A 105 6.707 21.502 -6.350 1.00 1.00 C ATOM 432 NZ LYS A 105 5.966 22.456 -5.476 1.00 1.00 N ATOM 0 H LYS A 105 5.659 16.986 -8.898 1.00 1.00 H new ATOM 0 HA LYS A 105 4.515 19.538 -8.327 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.780 18.879 -7.650 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.249 18.639 -9.321 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.154 20.741 -8.497 1.00 1.00 H new ATOM 0 HG3 LYS A 105 6.994 21.047 -9.774 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.594 22.717 -8.130 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.275 21.575 -7.963 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.476 20.479 -6.052 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.780 21.639 -6.212 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.231 22.295 -4.483 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.206 23.431 -5.745 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 4.943 22.308 -5.589 1.00 1.00 H new ATOM 446 N GLU A 106 4.985 18.889 -11.508 1.00 1.00 N ATOM 447 CA GLU A 106 4.677 19.412 -12.849 1.00 1.00 C ATOM 448 C GLU A 106 3.187 19.622 -13.000 1.00 1.00 C ATOM 449 O GLU A 106 2.730 20.644 -13.496 1.00 1.00 O ATOM 450 CB GLU A 106 5.073 18.476 -13.986 1.00 1.00 C ATOM 451 CG GLU A 106 6.535 18.088 -13.949 1.00 1.00 C ATOM 452 CD GLU A 106 7.445 19.185 -14.538 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.779 20.163 -13.826 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.832 19.075 -15.728 1.00 1.00 O ATOM 0 H GLU A 106 5.340 17.933 -11.501 1.00 1.00 H new ATOM 0 HA GLU A 106 5.251 20.336 -12.922 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.462 17.575 -13.937 1.00 1.00 H new ATOM 0 HB3 GLU A 106 4.854 18.958 -14.939 1.00 1.00 H new ATOM 0 HG2 GLU A 106 6.830 17.888 -12.919 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.678 17.162 -14.507 1.00 1.00 H new ATOM 461 N TRP A 107 2.418 18.646 -12.536 1.00 1.00 N ATOM 462 CA TRP A 107 0.957 18.749 -12.559 1.00 1.00 C ATOM 463 C TRP A 107 0.439 19.946 -11.745 1.00 1.00 C ATOM 464 O TRP A 107 -0.474 20.650 -12.187 1.00 1.00 O ATOM 465 CB TRP A 107 0.315 17.454 -12.073 1.00 1.00 C ATOM 466 CG TRP A 107 0.548 16.190 -12.842 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.355 15.987 -13.913 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.064 14.899 -12.563 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.288 14.661 -14.298 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.514 13.932 -13.431 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.046 14.451 -11.658 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.220 12.572 -13.325 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.428 13.098 -11.629 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.773 12.152 -12.433 1.00 1.00 C ATOM 0 H TRP A 107 2.775 17.776 -12.140 1.00 1.00 H new ATOM 0 HA TRP A 107 0.669 18.918 -13.597 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.653 17.283 -11.051 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.762 17.618 -12.029 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.957 16.745 -14.392 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.753 14.275 -15.119 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.510 15.153 -10.980 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.754 11.850 -13.926 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.233 12.784 -10.982 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.034 11.106 -12.364 1.00 1.00 H new ATOM 485 N LYS A 108 1.056 20.241 -10.591 1.00 1.00 N ATOM 486 CA LYS A 108 0.750 21.466 -9.823 1.00 1.00 C ATOM 487 C LYS A 108 1.138 22.745 -10.577 1.00 1.00 C ATOM 488 O LYS A 108 0.439 23.749 -10.458 1.00 1.00 O ATOM 489 CB LYS A 108 1.464 21.464 -8.467 1.00 1.00 C ATOM 490 CG LYS A 108 0.902 20.405 -7.517 1.00 1.00 C ATOM 491 CD LYS A 108 1.538 20.580 -6.136 1.00 1.00 C ATOM 492 CE LYS A 108 1.140 19.406 -5.236 1.00 1.00 C ATOM 493 NZ LYS A 108 1.641 19.608 -3.855 1.00 1.00 N ATOM 0 H LYS A 108 1.771 19.650 -10.166 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.330 21.462 -9.676 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.528 21.284 -8.619 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.370 22.448 -8.008 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.181 20.501 -7.446 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.109 19.407 -7.902 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.623 20.630 -6.228 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.212 21.520 -5.691 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.055 19.304 -5.223 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.543 18.478 -5.642 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.360 18.801 -3.262 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.678 19.683 -3.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.237 20.482 -3.463 1.00 1.00 H new ATOM 507 N ALA A 109 2.225 22.712 -11.354 1.00 1.00 N ATOM 508 CA ALA A 109 2.655 23.834 -12.176 1.00 1.00 C ATOM 509 C ALA A 109 1.665 24.095 -13.321 1.00 1.00 C ATOM 510 O ALA A 109 1.226 25.225 -13.557 1.00 1.00 O ATOM 511 CB ALA A 109 4.042 23.521 -12.760 1.00 1.00 C ATOM 0 H ALA A 109 2.833 21.896 -11.427 1.00 1.00 H new ATOM 0 HA ALA A 109 2.697 24.728 -11.553 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.373 24.356 -13.378 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.752 23.366 -11.948 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.985 22.619 -13.369 1.00 1.00 H new ATOM 517 N LYS A 110 1.336 23.013 -14.036 1.00 1.00 N ATOM 518 CA LYS A 110 0.600 23.012 -15.285 1.00 1.00 C ATOM 519 C LYS A 110 -0.911 23.259 -15.144 1.00 1.00 C ATOM 520 O LYS A 110 -1.490 23.914 -16.011 1.00 1.00 O ATOM 521 CB LYS A 110 0.879 21.693 -16.022 1.00 1.00 C ATOM 522 CG LYS A 110 2.287 21.673 -16.649 1.00 1.00 C ATOM 523 CD LYS A 110 2.612 20.350 -17.360 1.00 1.00 C ATOM 524 CE LYS A 110 1.868 20.188 -18.697 1.00 1.00 C ATOM 525 NZ LYS A 110 2.466 21.004 -19.793 1.00 1.00 N ATOM 0 H LYS A 110 1.593 22.073 -13.736 1.00 1.00 H new ATOM 0 HA LYS A 110 0.958 23.863 -15.863 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.779 20.860 -15.326 1.00 1.00 H new ATOM 0 HB3 LYS A 110 0.132 21.548 -16.802 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.372 22.492 -17.363 1.00 1.00 H new ATOM 0 HG3 LYS A 110 3.028 21.851 -15.870 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.686 20.294 -17.539 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.354 19.518 -16.704 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.875 19.137 -18.987 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.825 20.475 -18.564 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.926 20.857 -20.670 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.436 22.010 -19.533 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.454 20.714 -19.942 1.00 1.00 H new ATOM 539 N TRP A 111 -1.528 22.781 -14.056 1.00 1.00 N ATOM 540 CA TRP A 111 -2.986 22.869 -13.828 1.00 1.00 C ATOM 541 C TRP A 111 -3.362 23.367 -12.421 1.00 1.00 C ATOM 542 O TRP A 111 -4.185 24.277 -12.310 1.00 1.00 O ATOM 543 CB TRP A 111 -3.644 21.511 -14.131 1.00 1.00 C ATOM 544 CG TRP A 111 -3.427 20.999 -15.526 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.097 21.392 -16.633 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.427 20.042 -15.994 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.577 20.754 -17.745 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.526 19.923 -17.410 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.425 19.286 -15.353 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.670 19.098 -18.156 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.531 18.488 -16.097 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.665 18.374 -17.491 1.00 1.00 C ATOM 0 H TRP A 111 -1.028 22.316 -13.298 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.370 23.623 -14.515 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.262 20.773 -13.426 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.716 21.596 -13.954 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -4.915 22.097 -16.647 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -3.927 20.882 -18.695 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.340 19.318 -14.277 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -1.782 19.020 -19.227 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.264 17.960 -15.591 1.00 1.00 H new ATOM 0 HH2 TRP A 111 0.001 17.733 -18.049 1.00 1.00 H new ATOM 563 N GLY A 112 -2.749 22.829 -11.357 1.00 1.00 N ATOM 564 CA GLY A 112 -2.865 23.373 -9.987 1.00 1.00 C ATOM 565 C GLY A 112 -3.012 22.318 -8.881 1.00 1.00 C ATOM 566 O GLY A 112 -3.541 21.238 -9.135 1.00 1.00 O ATOM 0 H GLY A 112 -2.156 22.001 -11.418 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.983 23.978 -9.776 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.726 24.040 -9.949 1.00 1.00 H new ATOM 570 N PRO A 113 -2.608 22.611 -7.629 1.00 1.00 N ATOM 571 CA PRO A 113 -2.723 21.669 -6.509 1.00 1.00 C ATOM 572 C PRO A 113 -4.169 21.264 -6.181 1.00 1.00 C ATOM 573 O PRO A 113 -4.411 20.108 -5.845 1.00 1.00 O ATOM 574 CB PRO A 113 -2.031 22.341 -5.320 1.00 1.00 C ATOM 575 CG PRO A 113 -2.017 23.824 -5.673 1.00 1.00 C ATOM 576 CD PRO A 113 -1.969 23.847 -7.197 1.00 1.00 C ATOM 0 HA PRO A 113 -2.248 20.724 -6.772 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.572 22.159 -4.392 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -1.021 21.957 -5.180 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.905 24.331 -5.295 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.153 24.328 -5.240 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.492 24.718 -7.592 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.941 23.903 -7.556 1.00 1.00 H new ATOM 584 N GLU A 114 -5.141 22.167 -6.349 1.00 1.00 N ATOM 585 CA GLU A 114 -6.564 21.878 -6.116 1.00 1.00 C ATOM 586 C GLU A 114 -7.064 20.768 -7.036 1.00 1.00 C ATOM 587 O GLU A 114 -7.716 19.814 -6.614 1.00 1.00 O ATOM 588 CB GLU A 114 -7.407 23.126 -6.387 1.00 1.00 C ATOM 589 CG GLU A 114 -6.855 24.405 -5.758 1.00 1.00 C ATOM 590 CD GLU A 114 -7.865 25.564 -5.875 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.852 26.289 -6.902 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.678 25.764 -4.940 1.00 1.00 O ATOM 0 H GLU A 114 -4.964 23.125 -6.652 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.663 21.563 -5.077 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.487 23.270 -7.465 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.417 22.957 -6.012 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.622 24.226 -4.708 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.922 24.681 -6.249 1.00 1.00 H new ATOM 599 N ALA A 115 -6.692 20.905 -8.310 1.00 1.00 N ATOM 600 CA ALA A 115 -6.967 19.940 -9.362 1.00 1.00 C ATOM 601 C ALA A 115 -6.336 18.589 -9.009 1.00 1.00 C ATOM 602 O ALA A 115 -7.007 17.562 -8.912 1.00 1.00 O ATOM 603 CB ALA A 115 -6.389 20.479 -10.677 1.00 1.00 C ATOM 0 H ALA A 115 -6.175 21.719 -8.643 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.042 19.793 -9.468 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.586 19.768 -11.479 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.857 21.434 -10.916 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.313 20.619 -10.571 1.00 1.00 H new ATOM 609 N VAL A 116 -5.029 18.636 -8.752 1.00 1.00 N ATOM 610 CA VAL A 116 -4.172 17.489 -8.503 1.00 1.00 C ATOM 611 C VAL A 116 -4.660 16.664 -7.312 1.00 1.00 C ATOM 612 O VAL A 116 -4.812 15.448 -7.430 1.00 1.00 O ATOM 613 CB VAL A 116 -2.734 17.993 -8.326 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.760 16.981 -7.720 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.196 18.414 -9.698 1.00 1.00 C ATOM 0 H VAL A 116 -4.520 19.519 -8.711 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.206 16.809 -9.354 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.792 18.819 -7.617 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.772 17.433 -7.636 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.110 16.687 -6.730 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.704 16.101 -8.361 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.173 18.776 -9.592 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.210 17.558 -10.373 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.821 19.208 -10.106 1.00 1.00 H new ATOM 625 N GLU A 117 -4.973 17.308 -6.186 1.00 1.00 N ATOM 626 CA GLU A 117 -5.523 16.638 -5.009 1.00 1.00 C ATOM 627 C GLU A 117 -6.938 16.089 -5.262 1.00 1.00 C ATOM 628 O GLU A 117 -7.277 15.015 -4.760 1.00 1.00 O ATOM 629 CB GLU A 117 -5.568 17.608 -3.815 1.00 1.00 C ATOM 630 CG GLU A 117 -4.182 17.965 -3.263 1.00 1.00 C ATOM 631 CD GLU A 117 -4.335 18.885 -2.033 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.712 18.384 -0.941 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.112 20.117 -2.141 1.00 1.00 O ATOM 0 H GLU A 117 -4.851 18.314 -6.066 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.865 15.798 -4.786 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.076 18.523 -4.120 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.164 17.163 -3.018 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.645 17.058 -2.986 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.591 18.464 -4.031 1.00 1.00 H new ATOM 640 N SER A 118 -7.759 16.788 -6.056 1.00 1.00 N ATOM 641 CA SER A 118 -9.117 16.338 -6.403 1.00 1.00 C ATOM 642 C SER A 118 -9.105 15.053 -7.245 1.00 1.00 C ATOM 643 O SER A 118 -9.962 14.181 -7.073 1.00 1.00 O ATOM 644 CB SER A 118 -9.883 17.450 -7.129 1.00 1.00 C ATOM 645 OG SER A 118 -11.244 17.090 -7.314 1.00 1.00 O ATOM 0 H SER A 118 -7.503 17.681 -6.477 1.00 1.00 H new ATOM 0 HA SER A 118 -9.629 16.107 -5.469 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.822 18.374 -6.554 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.419 17.645 -8.096 1.00 1.00 H new ATOM 0 HG SER A 118 -11.714 17.814 -7.778 1.00 1.00 H new ATOM 651 N TRP A 119 -8.095 14.890 -8.108 1.00 1.00 N ATOM 652 CA TRP A 119 -7.878 13.682 -8.905 1.00 1.00 C ATOM 653 C TRP A 119 -7.376 12.473 -8.087 1.00 1.00 C ATOM 654 O TRP A 119 -7.293 11.371 -8.635 1.00 1.00 O ATOM 655 CB TRP A 119 -6.863 13.960 -10.025 1.00 1.00 C ATOM 656 CG TRP A 119 -7.057 15.138 -10.938 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.229 15.745 -11.239 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.035 15.856 -11.703 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.999 16.808 -12.092 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.664 16.923 -12.410 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.639 15.710 -11.874 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.946 17.812 -13.226 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.912 16.585 -12.705 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.559 17.638 -13.374 1.00 1.00 C ATOM 0 H TRP A 119 -7.392 15.611 -8.273 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.856 13.421 -9.309 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.885 14.070 -9.556 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.818 13.069 -10.651 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.198 15.444 -10.868 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.728 17.430 -12.442 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.121 14.914 -11.359 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.453 18.619 -13.734 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.848 16.445 -12.829 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.992 18.311 -14.000 1.00 1.00 H new ATOM 675 N ALA A 120 -6.988 12.647 -6.815 1.00 1.00 N ATOM 676 CA ALA A 120 -6.359 11.598 -6.033 1.00 1.00 C ATOM 677 C ALA A 120 -7.294 10.450 -5.611 1.00 1.00 C ATOM 678 O ALA A 120 -8.526 10.508 -5.654 1.00 1.00 O ATOM 679 CB ALA A 120 -5.645 12.187 -4.807 1.00 1.00 C ATOM 0 H ALA A 120 -7.106 13.524 -6.308 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.632 11.143 -6.706 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.181 11.383 -4.235 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.878 12.889 -5.135 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.369 12.707 -4.180 1.00 1.00 H new ATOM 685 N THR A 121 -6.611 9.427 -5.123 1.00 1.00 N ATOM 686 CA THR A 121 -7.073 8.104 -4.682 1.00 1.00 C ATOM 687 C THR A 121 -6.227 7.690 -3.488 1.00 1.00 C ATOM 688 O THR A 121 -5.029 7.938 -3.484 1.00 1.00 O ATOM 689 CB THR A 121 -6.849 7.097 -5.814 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.559 7.474 -6.978 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.339 5.709 -5.409 1.00 1.00 C ATOM 0 H THR A 121 -5.600 9.505 -5.010 1.00 1.00 H new ATOM 0 HA THR A 121 -8.130 8.134 -4.418 1.00 1.00 H new ATOM 0 HB THR A 121 -5.778 7.081 -6.015 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.398 6.816 -7.687 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.170 5.010 -6.228 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.793 5.373 -4.527 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.404 5.751 -5.182 1.00 1.00 H new ATOM 699 N LEU A 122 -6.809 7.025 -2.494 1.00 1.00 N ATOM 700 CA LEU A 122 -6.122 6.640 -1.252 1.00 1.00 C ATOM 701 C LEU A 122 -5.878 5.124 -1.242 1.00 1.00 C ATOM 702 O LEU A 122 -6.807 4.327 -1.390 1.00 1.00 O ATOM 703 CB LEU A 122 -6.952 7.147 -0.058 1.00 1.00 C ATOM 704 CG LEU A 122 -6.135 7.380 1.230 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.041 7.995 2.298 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.514 6.108 1.808 1.00 1.00 C ATOM 0 H LEU A 122 -7.785 6.731 -2.523 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.137 7.101 -1.179 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.439 8.081 -0.339 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.742 6.426 0.152 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.316 8.045 0.954 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.467 8.161 3.210 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.434 8.946 1.938 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.868 7.317 2.508 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.956 6.354 2.712 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.303 5.396 2.051 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.840 5.666 1.074 1.00 1.00 H new ATOM 718 N LEU A 123 -4.606 4.749 -1.090 1.00 1.00 N ATOM 719 CA LEU A 123 -4.078 3.393 -1.189 1.00 1.00 C ATOM 720 C LEU A 123 -3.387 2.981 0.124 1.00 1.00 C ATOM 721 O LEU A 123 -2.539 3.688 0.668 1.00 1.00 O ATOM 722 CB LEU A 123 -3.110 3.334 -2.386 1.00 1.00 C ATOM 723 CG LEU A 123 -3.737 3.694 -3.743 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.653 3.573 -4.805 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.896 2.777 -4.135 1.00 1.00 C ATOM 0 H LEU A 123 -3.875 5.429 -0.882 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.890 2.684 -1.352 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.278 4.012 -2.195 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.694 2.328 -2.449 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.137 4.705 -3.664 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.070 3.823 -5.781 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.838 4.258 -4.572 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.274 2.551 -4.824 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.293 3.086 -5.102 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.540 1.749 -4.200 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.682 2.842 -3.383 1.00 1.00 H new