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=-0.5) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 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 87 ASN : amide:sc= 1.88 K(o=1.9,f=-9.2!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.167 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.219 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0395) USER MOD Single : A 100 ASN : amide:sc= -0.187 K(o=-0.19,f=-1.4) 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 -0.947 6.396 9.577 1.00 1.00 N ATOM 2 CA ALA A 79 0.180 5.800 8.805 1.00 1.00 C ATOM 3 C ALA A 79 0.497 6.628 7.560 1.00 1.00 C ATOM 4 O ALA A 79 -0.365 7.337 7.060 1.00 1.00 O ATOM 5 CB ALA A 79 -0.175 4.354 8.421 1.00 1.00 C ATOM 0 HA ALA A 79 1.073 5.799 9.431 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.647 3.915 7.856 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.347 3.769 9.325 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.077 4.351 7.810 1.00 1.00 H new ATOM 11 N ARG A 80 1.724 6.527 7.034 1.00 1.00 N ATOM 12 CA ARG A 80 2.208 7.165 5.781 1.00 1.00 C ATOM 13 C ARG A 80 1.532 6.595 4.509 1.00 1.00 C ATOM 14 O ARG A 80 2.183 6.036 3.629 1.00 1.00 O ATOM 15 CB ARG A 80 3.755 7.103 5.741 1.00 1.00 C ATOM 16 CG ARG A 80 4.381 7.964 6.856 1.00 1.00 C ATOM 17 CD ARG A 80 4.421 9.459 6.515 1.00 1.00 C ATOM 18 NE ARG A 80 4.506 10.292 7.735 1.00 1.00 N ATOM 19 CZ ARG A 80 3.510 10.914 8.338 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.284 10.869 7.919 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.697 11.669 9.370 1.00 1.00 N ATOM 0 H ARG A 80 2.451 5.972 7.486 1.00 1.00 H new ATOM 0 HA ARG A 80 1.911 8.214 5.786 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.082 6.069 5.850 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.110 7.448 4.770 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.814 7.823 7.776 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.395 7.615 7.050 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.278 9.664 5.873 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.528 9.728 5.951 1.00 1.00 H new ATOM 0 HE ARG A 80 5.430 10.396 8.154 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.050 10.333 7.083 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.553 11.370 8.425 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.637 11.799 9.743 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.904 12.135 9.811 1.00 1.00 H new ATOM 35 N LYS A 81 0.199 6.697 4.447 1.00 1.00 N ATOM 36 CA LYS A 81 -0.702 6.292 3.369 1.00 1.00 C ATOM 37 C LYS A 81 -0.298 6.918 2.039 1.00 1.00 C ATOM 38 O LYS A 81 -0.044 8.116 1.919 1.00 1.00 O ATOM 39 CB LYS A 81 -2.136 6.722 3.732 1.00 1.00 C ATOM 40 CG LYS A 81 -2.784 5.872 4.839 1.00 1.00 C ATOM 41 CD LYS A 81 -3.814 6.679 5.646 1.00 1.00 C ATOM 42 CE LYS A 81 -4.591 5.752 6.597 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.347 6.523 7.623 1.00 1.00 N ATOM 0 H LYS A 81 -0.321 7.103 5.224 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.646 5.209 3.256 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.122 7.764 4.050 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.757 6.670 2.838 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.270 5.004 4.394 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.011 5.496 5.509 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.309 7.458 6.218 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.506 7.179 4.969 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.283 5.137 6.021 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.896 5.073 7.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.858 5.865 8.245 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.684 7.091 8.189 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.028 7.153 7.152 1.00 1.00 H new ATOM 57 N VAL A 82 -0.263 6.053 1.041 1.00 1.00 N ATOM 58 CA VAL A 82 -0.051 6.398 -0.366 1.00 1.00 C ATOM 59 C VAL A 82 -1.299 7.023 -0.985 1.00 1.00 C ATOM 60 O VAL A 82 -2.408 6.504 -0.854 1.00 1.00 O ATOM 61 CB VAL A 82 0.293 5.136 -1.184 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.422 5.415 -2.689 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.585 4.493 -0.676 1.00 1.00 C ATOM 0 H VAL A 82 -0.385 5.051 1.187 1.00 1.00 H new ATOM 0 HA VAL A 82 0.770 7.114 -0.394 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.542 4.450 -1.045 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.665 4.490 -3.211 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.521 5.809 -3.068 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.214 6.145 -2.857 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.807 3.605 -1.268 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.406 5.204 -0.767 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.464 4.211 0.370 1.00 1.00 H new ATOM 73 N LYS A 83 -1.109 8.111 -1.729 1.00 1.00 N ATOM 74 CA LYS A 83 -2.108 8.697 -2.603 1.00 1.00 C ATOM 75 C LYS A 83 -1.653 8.441 -4.031 1.00 1.00 C ATOM 76 O LYS A 83 -0.527 8.772 -4.412 1.00 1.00 O ATOM 77 CB LYS A 83 -2.292 10.204 -2.372 1.00 1.00 C ATOM 78 CG LYS A 83 -3.480 10.477 -1.447 1.00 1.00 C ATOM 79 CD LYS A 83 -3.633 11.987 -1.241 1.00 1.00 C ATOM 80 CE LYS A 83 -5.031 12.350 -0.721 1.00 1.00 C ATOM 81 NZ LYS A 83 -5.202 12.026 0.722 1.00 1.00 N ATOM 0 H LYS A 83 -0.226 8.621 -1.736 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.076 8.241 -2.395 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.384 10.622 -1.937 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.448 10.705 -3.327 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.392 10.064 -1.878 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.328 9.982 -0.488 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.880 12.336 -0.535 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.450 12.503 -2.183 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.208 13.415 -0.875 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.782 11.815 -1.302 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -6.161 12.289 1.026 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -5.060 11.006 0.868 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.504 12.556 1.282 1.00 1.00 H new ATOM 95 N GLN A 84 -2.509 7.788 -4.808 1.00 1.00 N ATOM 96 CA GLN A 84 -2.329 7.694 -6.239 1.00 1.00 C ATOM 97 C GLN A 84 -2.934 8.985 -6.780 1.00 1.00 C ATOM 98 O GLN A 84 -3.958 9.448 -6.282 1.00 1.00 O ATOM 99 CB GLN A 84 -3.002 6.428 -6.808 1.00 1.00 C ATOM 100 CG GLN A 84 -3.717 6.580 -8.156 1.00 1.00 C ATOM 101 CD GLN A 84 -4.242 5.237 -8.661 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.426 4.942 -8.611 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.384 4.360 -9.142 1.00 1.00 N ATOM 0 H GLN A 84 -3.342 7.313 -4.459 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.283 7.595 -6.530 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.241 5.654 -6.911 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.726 6.068 -6.077 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.545 7.281 -8.054 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.030 7.003 -8.889 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.392 4.591 -9.191 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.712 3.450 -9.466 1.00 1.00 H new ATOM 112 N TYR A 85 -2.328 9.526 -7.821 1.00 1.00 N ATOM 113 CA TYR A 85 -2.844 10.676 -8.561 1.00 1.00 C ATOM 114 C TYR A 85 -2.971 10.254 -10.023 1.00 1.00 C ATOM 115 O TYR A 85 -2.069 9.600 -10.541 1.00 1.00 O ATOM 116 CB TYR A 85 -1.902 11.876 -8.361 1.00 1.00 C ATOM 117 CG TYR A 85 -1.695 12.300 -6.919 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.635 13.147 -6.310 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.552 11.887 -6.200 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.437 13.610 -4.997 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.345 12.341 -4.884 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.286 13.211 -4.284 1.00 1.00 C ATOM 123 OH TYR A 85 -1.103 13.667 -3.016 1.00 1.00 O ATOM 0 H TYR A 85 -1.444 9.175 -8.188 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.825 10.991 -8.204 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.932 11.632 -8.794 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.297 12.725 -8.920 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.518 13.446 -6.855 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.164 11.222 -6.660 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.161 14.267 -4.537 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.529 12.026 -4.334 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.267 13.305 -2.656 1.00 1.00 H new ATOM 133 N LYS A 86 -4.080 10.597 -10.685 1.00 1.00 N ATOM 134 CA LYS A 86 -4.448 10.075 -12.016 1.00 1.00 C ATOM 135 C LYS A 86 -4.936 11.226 -12.913 1.00 1.00 C ATOM 136 O LYS A 86 -6.078 11.665 -12.808 1.00 1.00 O ATOM 137 CB LYS A 86 -5.498 8.966 -11.760 1.00 1.00 C ATOM 138 CG LYS A 86 -5.693 7.889 -12.834 1.00 1.00 C ATOM 139 CD LYS A 86 -5.973 8.436 -14.244 1.00 1.00 C ATOM 140 CE LYS A 86 -6.262 7.333 -15.276 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.589 6.676 -15.074 1.00 1.00 N ATOM 0 H LYS A 86 -4.762 11.256 -10.310 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.609 9.641 -12.560 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -5.232 8.464 -10.830 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.461 9.451 -11.596 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -4.800 7.265 -12.871 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -6.520 7.244 -12.538 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -6.824 9.116 -14.200 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -5.115 9.020 -14.577 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -6.224 7.761 -16.278 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.477 6.578 -15.222 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.727 5.943 -15.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.621 6.241 -14.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.344 7.387 -15.153 1.00 1.00 H new ATOM 155 N ASN A 87 -4.049 11.757 -13.755 1.00 1.00 N ATOM 156 CA ASN A 87 -4.267 12.987 -14.523 1.00 1.00 C ATOM 157 C ASN A 87 -5.284 12.804 -15.676 1.00 1.00 C ATOM 158 O ASN A 87 -5.014 12.030 -16.601 1.00 1.00 O ATOM 159 CB ASN A 87 -2.899 13.471 -15.030 1.00 1.00 C ATOM 160 CG ASN A 87 -2.926 14.841 -15.687 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.901 15.262 -16.283 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.862 15.598 -15.578 1.00 1.00 N ATOM 0 H ASN A 87 -3.137 11.335 -13.927 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.715 13.741 -13.876 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.202 13.496 -14.192 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.512 12.745 -15.745 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.855 16.531 -15.990 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -1.040 15.254 -15.081 1.00 1.00 H new ATOM 169 N PRO A 88 -6.416 13.537 -15.692 1.00 1.00 N ATOM 170 CA PRO A 88 -7.433 13.437 -16.740 1.00 1.00 C ATOM 171 C PRO A 88 -7.019 14.067 -18.087 1.00 1.00 C ATOM 172 O PRO A 88 -7.593 13.722 -19.123 1.00 1.00 O ATOM 173 CB PRO A 88 -8.669 14.122 -16.152 1.00 1.00 C ATOM 174 CG PRO A 88 -8.087 15.164 -15.202 1.00 1.00 C ATOM 175 CD PRO A 88 -6.821 14.497 -14.675 1.00 1.00 C ATOM 0 HA PRO A 88 -7.609 12.392 -16.997 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.278 14.584 -16.929 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.308 13.413 -15.626 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.864 16.098 -15.718 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.780 15.404 -14.396 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.037 15.233 -14.500 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -7.010 14.000 -13.723 1.00 1.00 H new ATOM 183 N HIS A 89 -6.024 14.970 -18.101 1.00 1.00 N ATOM 184 CA HIS A 89 -5.534 15.656 -19.310 1.00 1.00 C ATOM 185 C HIS A 89 -4.500 14.845 -20.107 1.00 1.00 C ATOM 186 O HIS A 89 -4.335 15.088 -21.303 1.00 1.00 O ATOM 187 CB HIS A 89 -4.948 17.025 -18.921 1.00 1.00 C ATOM 188 CG HIS A 89 -5.933 17.917 -18.204 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.977 18.609 -18.790 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.952 18.184 -16.862 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.620 19.293 -17.824 1.00 1.00 C ATOM 192 NE2 HIS A 89 -7.009 19.052 -16.644 1.00 1.00 N ATOM 0 H HIS A 89 -5.527 15.250 -17.255 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.393 15.779 -19.970 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -4.077 16.871 -18.283 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.599 17.531 -19.821 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.274 17.794 -16.117 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.481 19.929 -17.969 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.281 19.444 -15.742 1.00 1.00 H new ATOM 201 N THR A 90 -3.820 13.884 -19.469 1.00 1.00 N ATOM 202 CA THR A 90 -2.688 13.137 -20.063 1.00 1.00 C ATOM 203 C THR A 90 -2.834 11.612 -19.988 1.00 1.00 C ATOM 204 O THR A 90 -2.219 10.900 -20.785 1.00 1.00 O ATOM 205 CB THR A 90 -1.370 13.505 -19.368 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.432 13.078 -18.026 1.00 1.00 O ATOM 207 CG2 THR A 90 -1.107 15.007 -19.331 1.00 1.00 C ATOM 0 H THR A 90 -4.037 13.595 -18.515 1.00 1.00 H new ATOM 0 HA THR A 90 -2.687 13.428 -21.113 1.00 1.00 H new ATOM 0 HB THR A 90 -0.575 13.024 -19.938 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.669 13.443 -17.531 1.00 1.00 H new ATOM 0 HG21 THR A 90 -0.160 15.198 -18.826 1.00 1.00 H new ATOM 0 HG22 THR A 90 -1.060 15.393 -20.349 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.913 15.504 -18.791 1.00 1.00 H new ATOM 215 N GLY A 91 -3.639 11.100 -19.048 1.00 1.00 N ATOM 216 CA GLY A 91 -3.744 9.672 -18.748 1.00 1.00 C ATOM 217 C GLY A 91 -2.559 9.109 -17.944 1.00 1.00 C ATOM 218 O GLY A 91 -2.511 7.898 -17.722 1.00 1.00 O ATOM 0 H GLY A 91 -4.245 11.679 -18.466 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.664 9.496 -18.190 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.828 9.120 -19.684 1.00 1.00 H new ATOM 222 N GLU A 92 -1.606 9.942 -17.504 1.00 1.00 N ATOM 223 CA GLU A 92 -0.548 9.534 -16.593 1.00 1.00 C ATOM 224 C GLU A 92 -1.093 9.361 -15.182 1.00 1.00 C ATOM 225 O GLU A 92 -2.073 9.973 -14.752 1.00 1.00 O ATOM 226 CB GLU A 92 0.603 10.550 -16.563 1.00 1.00 C ATOM 227 CG GLU A 92 1.549 10.396 -17.748 1.00 1.00 C ATOM 228 CD GLU A 92 2.570 9.260 -17.531 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.188 8.067 -17.610 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.769 9.551 -17.288 1.00 1.00 O ATOM 0 H GLU A 92 -1.554 10.923 -17.777 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.163 8.583 -16.960 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.192 11.560 -16.559 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.164 10.431 -15.636 1.00 1.00 H new ATOM 0 HG2 GLU A 92 0.970 10.196 -18.650 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.080 11.334 -17.912 1.00 1.00 H new ATOM 237 N VAL A 93 -0.377 8.535 -14.442 1.00 1.00 N ATOM 238 CA VAL A 93 -0.663 8.152 -13.066 1.00 1.00 C ATOM 239 C VAL A 93 0.643 8.144 -12.261 1.00 1.00 C ATOM 240 O VAL A 93 1.733 7.918 -12.791 1.00 1.00 O ATOM 241 CB VAL A 93 -1.320 6.764 -13.036 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.973 6.447 -11.676 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.393 6.584 -14.124 1.00 1.00 C ATOM 0 H VAL A 93 0.466 8.087 -14.802 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.352 8.870 -12.621 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.497 6.074 -13.221 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.422 5.454 -11.711 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.215 6.475 -10.893 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.744 7.187 -11.461 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.820 5.584 -14.052 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.180 7.326 -13.985 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -1.940 6.715 -15.107 1.00 1.00 H new ATOM 253 N ILE A 94 0.507 8.368 -10.960 1.00 1.00 N ATOM 254 CA ILE A 94 1.568 8.360 -9.950 1.00 1.00 C ATOM 255 C ILE A 94 1.023 7.759 -8.657 1.00 1.00 C ATOM 256 O ILE A 94 -0.185 7.645 -8.469 1.00 1.00 O ATOM 257 CB ILE A 94 2.115 9.776 -9.623 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.549 10.925 -10.481 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.654 9.769 -9.658 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.942 12.300 -9.945 1.00 1.00 C ATOM 0 H ILE A 94 -0.405 8.574 -10.552 1.00 1.00 H new ATOM 0 HA ILE A 94 2.387 7.772 -10.364 1.00 1.00 H new ATOM 0 HB ILE A 94 1.758 9.994 -8.617 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.908 10.821 -11.505 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.462 10.848 -10.515 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.028 10.767 -9.427 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.031 9.061 -8.921 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.994 9.475 -10.651 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.519 13.074 -10.585 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.560 12.418 -8.931 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.028 12.390 -9.936 1.00 1.00 H new ATOM 272 N GLU A 95 1.930 7.485 -7.731 1.00 1.00 N ATOM 273 CA GLU A 95 1.695 7.033 -6.358 1.00 1.00 C ATOM 274 C GLU A 95 2.797 7.590 -5.450 1.00 1.00 C ATOM 275 O GLU A 95 3.983 7.336 -5.680 1.00 1.00 O ATOM 276 CB GLU A 95 1.760 5.505 -6.313 1.00 1.00 C ATOM 277 CG GLU A 95 0.454 4.846 -6.749 1.00 1.00 C ATOM 278 CD GLU A 95 0.598 3.315 -6.846 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.909 2.655 -5.826 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.399 2.759 -7.954 1.00 1.00 O ATOM 0 H GLU A 95 2.926 7.578 -7.930 1.00 1.00 H new ATOM 0 HA GLU A 95 0.717 7.379 -6.023 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.569 5.161 -6.958 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.003 5.186 -5.299 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.335 5.094 -6.038 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.149 5.246 -7.716 1.00 1.00 H new ATOM 287 N THR A 96 2.418 8.355 -4.424 1.00 1.00 N ATOM 288 CA THR A 96 3.358 8.981 -3.471 1.00 1.00 C ATOM 289 C THR A 96 2.724 9.031 -2.074 1.00 1.00 C ATOM 290 O THR A 96 1.501 9.049 -1.946 1.00 1.00 O ATOM 291 CB THR A 96 3.826 10.394 -3.927 1.00 1.00 C ATOM 292 OG1 THR A 96 3.174 11.417 -3.205 1.00 1.00 O ATOM 293 CG2 THR A 96 3.595 10.726 -5.412 1.00 1.00 C ATOM 0 H THR A 96 1.440 8.564 -4.223 1.00 1.00 H new ATOM 0 HA THR A 96 4.255 8.362 -3.438 1.00 1.00 H new ATOM 0 HB THR A 96 4.899 10.356 -3.738 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.492 12.290 -3.515 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.957 11.733 -5.620 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.134 10.011 -6.033 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.530 10.670 -5.636 1.00 1.00 H new ATOM 301 N LYS A 97 3.529 9.055 -1.010 1.00 1.00 N ATOM 302 CA LYS A 97 3.059 9.226 0.383 1.00 1.00 C ATOM 303 C LYS A 97 3.132 10.697 0.841 1.00 1.00 C ATOM 304 O LYS A 97 2.974 10.990 2.031 1.00 1.00 O ATOM 305 CB LYS A 97 3.883 8.322 1.314 1.00 1.00 C ATOM 306 CG LYS A 97 3.949 6.843 0.883 1.00 1.00 C ATOM 307 CD LYS A 97 5.023 6.061 1.658 1.00 1.00 C ATOM 308 CE LYS A 97 5.376 4.717 1.005 1.00 1.00 C ATOM 309 NZ LYS A 97 6.142 4.888 -0.266 1.00 1.00 N ATOM 0 H LYS A 97 4.541 8.956 -1.083 1.00 1.00 H new ATOM 0 HA LYS A 97 2.010 8.935 0.428 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.898 8.714 1.374 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.461 8.375 2.317 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.977 6.376 1.041 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.160 6.786 -0.185 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.924 6.670 1.733 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.672 5.884 2.675 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.963 4.120 1.703 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.460 4.162 0.803 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.474 3.960 -0.599 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.526 5.315 -0.988 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.960 5.508 -0.098 1.00 1.00 H new ATOM 323 N GLY A 98 3.417 11.604 -0.097 1.00 1.00 N ATOM 324 CA GLY A 98 3.696 13.023 0.105 1.00 1.00 C ATOM 325 C GLY A 98 4.994 13.488 -0.565 1.00 1.00 C ATOM 326 O GLY A 98 5.577 12.796 -1.407 1.00 1.00 O ATOM 0 H GLY A 98 3.461 11.346 -1.083 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.864 13.609 -0.285 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.755 13.226 1.174 1.00 1.00 H new ATOM 330 N GLY A 99 5.440 14.677 -0.160 1.00 1.00 N ATOM 331 CA GLY A 99 6.742 15.245 -0.482 1.00 1.00 C ATOM 332 C GLY A 99 6.946 15.787 -1.906 1.00 1.00 C ATOM 333 O GLY A 99 6.153 15.590 -2.830 1.00 1.00 O ATOM 0 H GLY A 99 4.877 15.294 0.426 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.938 16.057 0.218 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.497 14.480 -0.302 1.00 1.00 H new ATOM 337 N ASN A 100 8.075 16.483 -2.059 1.00 1.00 N ATOM 338 CA ASN A 100 8.675 16.942 -3.308 1.00 1.00 C ATOM 339 C ASN A 100 8.937 15.720 -4.222 1.00 1.00 C ATOM 340 O ASN A 100 9.877 14.954 -4.008 1.00 1.00 O ATOM 341 CB ASN A 100 9.941 17.740 -2.906 1.00 1.00 C ATOM 342 CG ASN A 100 11.015 17.935 -3.965 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.824 17.749 -5.160 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.187 18.337 -3.523 1.00 1.00 N ATOM 0 H ASN A 100 8.633 16.760 -1.251 1.00 1.00 H new ATOM 0 HA ASN A 100 8.033 17.599 -3.894 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.623 18.725 -2.564 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.398 17.239 -2.053 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.952 18.498 -4.179 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.331 18.488 -2.525 1.00 1.00 H new ATOM 351 N HIS A 101 8.051 15.513 -5.211 1.00 1.00 N ATOM 352 CA HIS A 101 8.125 14.443 -6.218 1.00 1.00 C ATOM 353 C HIS A 101 7.940 15.037 -7.626 1.00 1.00 C ATOM 354 O HIS A 101 6.984 15.781 -7.846 1.00 1.00 O ATOM 355 CB HIS A 101 7.098 13.350 -5.859 1.00 1.00 C ATOM 356 CG HIS A 101 7.292 12.065 -6.629 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.259 11.097 -6.385 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.544 11.641 -7.693 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.096 10.112 -7.290 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.060 10.420 -8.097 1.00 1.00 N ATOM 0 H HIS A 101 7.233 16.110 -5.335 1.00 1.00 H new ATOM 0 HA HIS A 101 9.106 13.969 -6.221 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.163 13.138 -4.792 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.094 13.730 -6.048 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.707 12.161 -8.136 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.699 9.218 -7.358 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.716 9.852 -8.871 1.00 1.00 H new ATOM 369 N LYS A 102 8.818 14.697 -8.580 1.00 1.00 N ATOM 370 CA LYS A 102 8.922 15.353 -9.909 1.00 1.00 C ATOM 371 C LYS A 102 7.602 15.514 -10.673 1.00 1.00 C ATOM 372 O LYS A 102 7.131 16.638 -10.801 1.00 1.00 O ATOM 373 CB LYS A 102 10.031 14.688 -10.735 1.00 1.00 C ATOM 374 CG LYS A 102 10.420 15.629 -11.888 1.00 1.00 C ATOM 375 CD LYS A 102 11.632 15.129 -12.666 1.00 1.00 C ATOM 376 CE LYS A 102 12.916 15.147 -11.822 1.00 1.00 C ATOM 377 NZ LYS A 102 14.105 14.721 -12.607 1.00 1.00 N ATOM 0 H LYS A 102 9.494 13.943 -8.455 1.00 1.00 H new ATOM 0 HA LYS A 102 9.202 16.389 -9.718 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.898 14.482 -10.107 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.687 13.731 -11.128 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.574 15.735 -12.568 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.633 16.620 -11.488 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.443 14.114 -13.015 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.773 15.749 -13.551 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.080 16.152 -11.433 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.794 14.488 -10.962 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.949 14.747 -12.000 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.961 13.753 -12.958 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.238 15.365 -13.413 1.00 1.00 H new ATOM 391 N THR A 103 6.964 14.427 -11.114 1.00 1.00 N ATOM 392 CA THR A 103 5.742 14.509 -11.951 1.00 1.00 C ATOM 393 C THR A 103 4.602 15.236 -11.239 1.00 1.00 C ATOM 394 O THR A 103 3.926 16.080 -11.824 1.00 1.00 O ATOM 395 CB THR A 103 5.277 13.118 -12.407 1.00 1.00 C ATOM 396 OG1 THR A 103 6.352 12.447 -13.035 1.00 1.00 O ATOM 397 CG2 THR A 103 4.118 13.233 -13.399 1.00 1.00 C ATOM 0 H THR A 103 7.266 13.474 -10.911 1.00 1.00 H new ATOM 0 HA THR A 103 6.012 15.092 -12.832 1.00 1.00 H new ATOM 0 HB THR A 103 4.941 12.561 -11.532 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.058 11.558 -13.325 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.804 12.236 -13.709 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.282 13.745 -12.923 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.441 13.800 -14.272 1.00 1.00 H new ATOM 405 N LEU A 104 4.442 14.969 -9.935 1.00 1.00 N ATOM 406 CA LEU A 104 3.449 15.618 -9.074 1.00 1.00 C ATOM 407 C LEU A 104 3.638 17.146 -9.034 1.00 1.00 C ATOM 408 O LEU A 104 2.658 17.884 -9.088 1.00 1.00 O ATOM 409 CB LEU A 104 3.546 14.962 -7.679 1.00 1.00 C ATOM 410 CG LEU A 104 2.509 15.415 -6.637 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.078 15.168 -7.111 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.714 14.641 -5.336 1.00 1.00 C ATOM 0 H LEU A 104 5.012 14.282 -9.442 1.00 1.00 H new ATOM 0 HA LEU A 104 2.445 15.473 -9.472 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.458 13.883 -7.802 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.541 15.157 -7.278 1.00 1.00 H new ATOM 0 HG LEU A 104 2.652 16.485 -6.486 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.378 15.502 -6.345 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.899 15.722 -8.033 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.934 14.103 -7.294 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.978 14.965 -4.600 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.594 13.574 -5.525 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.717 14.831 -4.954 1.00 1.00 H new ATOM 424 N LYS A 105 4.892 17.629 -9.018 1.00 1.00 N ATOM 425 CA LYS A 105 5.210 19.063 -9.092 1.00 1.00 C ATOM 426 C LYS A 105 4.867 19.670 -10.454 1.00 1.00 C ATOM 427 O LYS A 105 4.366 20.790 -10.500 1.00 1.00 O ATOM 428 CB LYS A 105 6.688 19.288 -8.707 1.00 1.00 C ATOM 429 CG LYS A 105 7.162 20.755 -8.773 1.00 1.00 C ATOM 430 CD LYS A 105 6.415 21.738 -7.857 1.00 1.00 C ATOM 431 CE LYS A 105 6.766 21.520 -6.378 1.00 1.00 C ATOM 432 NZ LYS A 105 6.026 22.467 -5.497 1.00 1.00 N ATOM 0 H LYS A 105 5.716 17.032 -8.953 1.00 1.00 H new ATOM 0 HA LYS A 105 4.581 19.589 -8.374 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.845 18.916 -7.694 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.315 18.689 -9.367 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.222 20.787 -8.522 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.068 21.102 -9.802 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.663 22.760 -8.142 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.340 21.620 -7.997 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.528 20.495 -6.094 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.839 21.650 -6.234 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.286 22.293 -4.505 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.272 23.444 -5.753 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 5.003 22.325 -5.617 1.00 1.00 H new ATOM 446 N GLU A 106 5.050 18.944 -11.556 1.00 1.00 N ATOM 447 CA GLU A 106 4.715 19.457 -12.888 1.00 1.00 C ATOM 448 C GLU A 106 3.214 19.644 -13.032 1.00 1.00 C ATOM 449 O GLU A 106 2.746 20.655 -13.541 1.00 1.00 O ATOM 450 CB GLU A 106 5.170 18.527 -14.016 1.00 1.00 C ATOM 451 CG GLU A 106 6.600 18.049 -13.846 1.00 1.00 C ATOM 452 CD GLU A 106 7.143 17.420 -15.144 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.968 16.194 -15.354 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.749 18.150 -15.967 1.00 1.00 O ATOM 0 H GLU A 106 5.429 17.997 -11.555 1.00 1.00 H new ATOM 0 HA GLU A 106 5.242 20.407 -12.976 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.506 17.664 -14.058 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.077 19.048 -14.969 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.233 18.887 -13.554 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.647 17.318 -13.039 1.00 1.00 H new ATOM 461 N TRP A 107 2.448 18.682 -12.531 1.00 1.00 N ATOM 462 CA TRP A 107 0.986 18.766 -12.551 1.00 1.00 C ATOM 463 C TRP A 107 0.453 19.963 -11.744 1.00 1.00 C ATOM 464 O TRP A 107 -0.472 20.650 -12.186 1.00 1.00 O ATOM 465 CB TRP A 107 0.373 17.461 -12.045 1.00 1.00 C ATOM 466 CG TRP A 107 0.607 16.213 -12.840 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.424 16.048 -13.909 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.008 14.906 -12.603 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.375 14.737 -14.335 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.569 13.978 -13.525 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.952 14.408 -11.696 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.257 12.618 -13.510 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.329 13.051 -11.722 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.710 12.152 -12.608 1.00 1.00 C ATOM 0 H TRP A 107 2.813 17.831 -12.104 1.00 1.00 H new ATOM 0 HA TRP A 107 0.687 18.925 -13.587 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.746 17.287 -11.036 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.704 17.608 -11.966 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.023 16.826 -14.359 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.874 14.378 -15.149 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.402 15.074 -10.975 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.753 11.934 -14.183 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.101 12.698 -11.055 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.978 11.106 -12.594 1.00 1.00 H new ATOM 485 N LYS A 108 1.072 20.275 -10.594 1.00 1.00 N ATOM 486 CA LYS A 108 0.754 21.491 -9.823 1.00 1.00 C ATOM 487 C LYS A 108 1.108 22.771 -10.589 1.00 1.00 C ATOM 488 O LYS A 108 0.389 23.760 -10.466 1.00 1.00 O ATOM 489 CB LYS A 108 1.492 21.493 -8.482 1.00 1.00 C ATOM 490 CG LYS A 108 0.934 20.446 -7.519 1.00 1.00 C ATOM 491 CD LYS A 108 1.573 20.633 -6.142 1.00 1.00 C ATOM 492 CE LYS A 108 1.180 19.465 -5.233 1.00 1.00 C ATOM 493 NZ LYS A 108 1.698 19.669 -3.859 1.00 1.00 N ATOM 0 H LYS A 108 1.801 19.698 -10.174 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.323 21.478 -9.653 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.552 21.301 -8.651 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.415 22.481 -8.028 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.149 20.543 -7.446 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.139 19.444 -7.895 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.658 20.685 -6.237 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.246 21.575 -5.703 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.095 19.368 -5.207 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.573 18.533 -5.640 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.420 18.865 -3.260 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.735 19.738 -3.886 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.303 20.547 -3.466 1.00 1.00 H new ATOM 507 N ALA A 109 2.185 22.755 -11.378 1.00 1.00 N ATOM 508 CA ALA A 109 2.574 23.889 -12.208 1.00 1.00 C ATOM 509 C ALA A 109 1.566 24.107 -13.348 1.00 1.00 C ATOM 510 O ALA A 109 1.094 25.221 -13.590 1.00 1.00 O ATOM 511 CB ALA A 109 3.966 23.613 -12.798 1.00 1.00 C ATOM 0 H ALA A 109 2.810 21.953 -11.457 1.00 1.00 H new ATOM 0 HA ALA A 109 2.592 24.789 -11.594 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.270 24.454 -13.422 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.685 23.483 -11.989 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.932 22.707 -13.402 1.00 1.00 H new ATOM 517 N LYS A 110 1.254 23.008 -14.048 1.00 1.00 N ATOM 518 CA LYS A 110 0.505 22.970 -15.290 1.00 1.00 C ATOM 519 C LYS A 110 -1.000 23.239 -15.133 1.00 1.00 C ATOM 520 O LYS A 110 -1.586 23.889 -15.998 1.00 1.00 O ATOM 521 CB LYS A 110 0.750 21.620 -15.984 1.00 1.00 C ATOM 522 CG LYS A 110 2.137 21.563 -16.651 1.00 1.00 C ATOM 523 CD LYS A 110 2.437 20.196 -17.283 1.00 1.00 C ATOM 524 CE LYS A 110 1.631 19.932 -18.567 1.00 1.00 C ATOM 525 NZ LYS A 110 2.175 20.669 -19.749 1.00 1.00 N ATOM 0 H LYS A 110 1.537 22.078 -13.738 1.00 1.00 H new ATOM 0 HA LYS A 110 0.873 23.791 -15.905 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.664 20.815 -15.254 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.022 21.452 -16.735 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.198 22.334 -17.419 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.902 21.791 -15.909 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.501 20.134 -17.510 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.220 19.412 -16.558 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.631 18.863 -18.778 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.593 20.225 -18.407 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.597 20.457 -20.587 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.151 21.692 -19.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.157 20.372 -19.922 1.00 1.00 H new ATOM 539 N TRP A 111 -1.600 22.774 -14.030 1.00 1.00 N ATOM 540 CA TRP A 111 -3.054 22.863 -13.781 1.00 1.00 C ATOM 541 C TRP A 111 -3.410 23.376 -12.376 1.00 1.00 C ATOM 542 O TRP A 111 -4.228 24.292 -12.264 1.00 1.00 O ATOM 543 CB TRP A 111 -3.711 21.498 -14.052 1.00 1.00 C ATOM 544 CG TRP A 111 -3.521 20.957 -15.442 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.224 21.326 -16.537 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.550 19.973 -15.914 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.753 20.645 -17.645 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.717 19.796 -17.317 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.538 19.217 -15.289 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.923 18.912 -18.064 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.710 18.353 -16.031 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.914 18.183 -17.412 1.00 1.00 C ATOM 0 H TRP A 111 -1.088 22.319 -13.274 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.449 23.608 -14.472 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.313 20.774 -13.341 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.780 21.583 -13.856 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.031 22.044 -16.545 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.126 20.757 -18.588 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.395 19.302 -14.222 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.085 18.794 -19.125 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.087 17.817 -15.536 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.297 17.494 -17.970 1.00 1.00 H new ATOM 563 N GLY A 112 -2.789 22.845 -11.314 1.00 1.00 N ATOM 564 CA GLY A 112 -2.882 23.391 -9.946 1.00 1.00 C ATOM 565 C GLY A 112 -3.011 22.333 -8.841 1.00 1.00 C ATOM 566 O GLY A 112 -3.526 21.245 -9.097 1.00 1.00 O ATOM 0 H GLY A 112 -2.200 22.015 -11.378 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.997 23.996 -9.750 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.742 24.059 -9.893 1.00 1.00 H new ATOM 570 N PRO A 113 -2.610 22.628 -7.589 1.00 1.00 N ATOM 571 CA PRO A 113 -2.716 21.683 -6.470 1.00 1.00 C ATOM 572 C PRO A 113 -4.156 21.267 -6.146 1.00 1.00 C ATOM 573 O PRO A 113 -4.399 20.107 -5.824 1.00 1.00 O ATOM 574 CB PRO A 113 -2.025 22.356 -5.279 1.00 1.00 C ATOM 575 CG PRO A 113 -2.010 23.841 -5.635 1.00 1.00 C ATOM 576 CD PRO A 113 -1.965 23.861 -7.160 1.00 1.00 C ATOM 0 HA PRO A 113 -2.233 20.742 -6.733 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.568 22.176 -4.351 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -1.015 21.972 -5.137 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.896 24.350 -5.256 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.145 24.345 -5.205 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.485 24.733 -7.556 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.938 23.912 -7.521 1.00 1.00 H new ATOM 584 N GLU A 114 -5.132 22.167 -6.307 1.00 1.00 N ATOM 585 CA GLU A 114 -6.553 21.870 -6.070 1.00 1.00 C ATOM 586 C GLU A 114 -7.052 20.764 -6.998 1.00 1.00 C ATOM 587 O GLU A 114 -7.704 19.804 -6.581 1.00 1.00 O ATOM 588 CB GLU A 114 -7.403 23.114 -6.336 1.00 1.00 C ATOM 589 CG GLU A 114 -6.860 24.392 -5.694 1.00 1.00 C ATOM 590 CD GLU A 114 -7.883 25.542 -5.805 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.870 26.280 -6.822 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.706 25.722 -4.873 1.00 1.00 O ATOM 0 H GLU A 114 -4.960 23.127 -6.607 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.645 21.550 -5.032 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.479 23.265 -7.413 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.413 22.936 -5.967 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.628 24.207 -4.645 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.928 24.681 -6.181 1.00 1.00 H new ATOM 599 N ALA A 115 -6.677 20.909 -8.270 1.00 1.00 N ATOM 600 CA ALA A 115 -6.937 19.946 -9.331 1.00 1.00 C ATOM 601 C ALA A 115 -6.299 18.598 -8.982 1.00 1.00 C ATOM 602 O ALA A 115 -6.969 17.574 -8.883 1.00 1.00 O ATOM 603 CB ALA A 115 -6.361 20.499 -10.640 1.00 1.00 C ATOM 0 H ALA A 115 -6.167 21.730 -8.597 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.010 19.789 -9.445 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.546 19.790 -11.447 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.839 21.450 -10.875 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.287 20.650 -10.530 1.00 1.00 H new ATOM 609 N VAL A 116 -4.996 18.649 -8.714 1.00 1.00 N ATOM 610 CA VAL A 116 -4.143 17.502 -8.461 1.00 1.00 C ATOM 611 C VAL A 116 -4.633 16.666 -7.279 1.00 1.00 C ATOM 612 O VAL A 116 -4.757 15.449 -7.399 1.00 1.00 O ATOM 613 CB VAL A 116 -2.703 18.005 -8.283 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.729 16.997 -7.675 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.167 18.423 -9.661 1.00 1.00 C ATOM 0 H VAL A 116 -4.489 19.533 -8.666 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.178 16.822 -9.312 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.759 18.830 -7.573 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.741 17.450 -7.592 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.079 16.705 -6.685 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.671 16.116 -8.314 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.144 18.784 -9.559 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.184 17.565 -10.333 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.793 19.216 -10.070 1.00 1.00 H new ATOM 625 N GLU A 117 -4.983 17.303 -6.160 1.00 1.00 N ATOM 626 CA GLU A 117 -5.553 16.609 -4.999 1.00 1.00 C ATOM 627 C GLU A 117 -6.950 16.033 -5.291 1.00 1.00 C ATOM 628 O GLU A 117 -7.283 14.950 -4.805 1.00 1.00 O ATOM 629 CB GLU A 117 -5.645 17.567 -3.803 1.00 1.00 C ATOM 630 CG GLU A 117 -4.283 17.966 -3.220 1.00 1.00 C ATOM 631 CD GLU A 117 -4.488 18.844 -1.965 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.811 18.294 -0.880 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.351 20.090 -2.050 1.00 1.00 O ATOM 0 H GLU A 117 -4.881 18.310 -6.031 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.887 15.778 -4.767 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.175 18.468 -4.112 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.241 17.099 -3.020 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.712 17.074 -2.962 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -3.703 18.511 -3.965 1.00 1.00 H new ATOM 640 N SER A 118 -7.763 16.716 -6.108 1.00 1.00 N ATOM 641 CA SER A 118 -9.086 16.226 -6.521 1.00 1.00 C ATOM 642 C SER A 118 -8.995 14.964 -7.398 1.00 1.00 C ATOM 643 O SER A 118 -9.833 14.061 -7.297 1.00 1.00 O ATOM 644 CB SER A 118 -9.857 17.333 -7.249 1.00 1.00 C ATOM 645 OG SER A 118 -11.209 16.947 -7.449 1.00 1.00 O ATOM 0 H SER A 118 -7.522 17.625 -6.502 1.00 1.00 H new ATOM 0 HA SER A 118 -9.626 15.947 -5.616 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.818 18.254 -6.668 1.00 1.00 H new ATOM 0 HB3 SER A 118 -9.386 17.541 -8.210 1.00 1.00 H new ATOM 0 HG SER A 118 -11.689 17.664 -7.913 1.00 1.00 H new ATOM 651 N TRP A 119 -7.931 14.846 -8.200 1.00 1.00 N ATOM 652 CA TRP A 119 -7.612 13.661 -9.001 1.00 1.00 C ATOM 653 C TRP A 119 -7.088 12.475 -8.169 1.00 1.00 C ATOM 654 O TRP A 119 -6.827 11.412 -8.740 1.00 1.00 O ATOM 655 CB TRP A 119 -6.561 14.003 -10.067 1.00 1.00 C ATOM 656 CG TRP A 119 -6.791 15.185 -10.962 1.00 1.00 C ATOM 657 CD1 TRP A 119 -7.973 15.779 -11.245 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.784 15.930 -11.711 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.760 16.873 -12.065 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.425 17.011 -12.383 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.392 15.786 -11.898 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.717 17.919 -13.179 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.675 16.679 -12.713 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.333 17.750 -13.343 1.00 1.00 C ATOM 0 H TRP A 119 -7.248 15.595 -8.312 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.553 13.356 -9.459 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.611 14.158 -9.555 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.441 13.127 -10.704 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -8.937 15.449 -10.885 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.497 17.498 -12.393 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -3.870 14.978 -11.407 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.229 18.739 -13.661 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.613 16.542 -12.856 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.773 18.443 -13.954 1.00 1.00 H new ATOM 675 N ALA A 120 -6.861 12.635 -6.860 1.00 1.00 N ATOM 676 CA ALA A 120 -6.278 11.591 -6.041 1.00 1.00 C ATOM 677 C ALA A 120 -7.234 10.439 -5.692 1.00 1.00 C ATOM 678 O ALA A 120 -8.461 10.492 -5.824 1.00 1.00 O ATOM 679 CB ALA A 120 -5.642 12.172 -4.772 1.00 1.00 C ATOM 0 H ALA A 120 -7.079 13.491 -6.350 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.502 11.146 -6.664 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.213 11.365 -4.178 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.857 12.876 -5.048 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.403 12.688 -4.187 1.00 1.00 H new ATOM 685 N THR A 121 -6.582 9.418 -5.161 1.00 1.00 N ATOM 686 CA THR A 121 -7.069 8.100 -4.744 1.00 1.00 C ATOM 687 C THR A 121 -6.230 7.652 -3.557 1.00 1.00 C ATOM 688 O THR A 121 -5.020 7.825 -3.565 1.00 1.00 O ATOM 689 CB THR A 121 -6.842 7.108 -5.887 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.478 7.527 -7.082 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.381 5.728 -5.525 1.00 1.00 C ATOM 0 H THR A 121 -5.580 9.496 -4.989 1.00 1.00 H new ATOM 0 HA THR A 121 -8.127 8.145 -4.487 1.00 1.00 H new ATOM 0 HB THR A 121 -5.765 7.064 -6.047 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.310 6.870 -7.790 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.208 5.041 -6.353 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.870 5.360 -4.635 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.451 5.796 -5.327 1.00 1.00 H new ATOM 699 N LEU A 122 -6.848 7.039 -2.553 1.00 1.00 N ATOM 700 CA LEU A 122 -6.188 6.599 -1.324 1.00 1.00 C ATOM 701 C LEU A 122 -5.879 5.099 -1.409 1.00 1.00 C ATOM 702 O LEU A 122 -6.767 4.286 -1.669 1.00 1.00 O ATOM 703 CB LEU A 122 -7.113 6.943 -0.143 1.00 1.00 C ATOM 704 CG LEU A 122 -6.707 6.319 1.210 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.301 6.701 1.677 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.697 6.742 2.297 1.00 1.00 C ATOM 0 H LEU A 122 -7.846 6.828 -2.569 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.235 7.107 -1.180 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.145 8.027 -0.031 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.124 6.617 -0.387 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.717 5.241 1.048 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.093 6.222 2.634 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.570 6.370 0.939 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.237 7.783 1.791 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.404 6.298 3.248 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.696 7.828 2.388 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.698 6.401 2.030 1.00 1.00 H new ATOM 718 N LEU A 123 -4.616 4.747 -1.169 1.00 1.00 N ATOM 719 CA LEU A 123 -4.066 3.400 -1.260 1.00 1.00 C ATOM 720 C LEU A 123 -3.399 2.987 0.062 1.00 1.00 C ATOM 721 O LEU A 123 -2.478 3.634 0.560 1.00 1.00 O ATOM 722 CB LEU A 123 -3.082 3.348 -2.441 1.00 1.00 C ATOM 723 CG LEU A 123 -3.717 3.688 -3.800 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.631 3.604 -4.863 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.830 2.718 -4.196 1.00 1.00 C ATOM 0 H LEU A 123 -3.914 5.433 -0.891 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.868 2.684 -1.438 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.264 4.043 -2.250 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.647 2.350 -2.494 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.152 4.684 -3.719 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.057 3.841 -5.838 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.838 4.315 -4.630 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.219 2.595 -4.883 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.239 3.009 -5.163 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.426 1.708 -4.262 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.620 2.744 -3.445 1.00 1.00 H new