USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 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 X(o=0,f=-0.42) 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+ 164:sc= 1.05 (180deg=0.842) 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= 1.56 K(o=1.6,f=-8.9!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0777 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.183 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0446) USER MOD Single : A 100 ASN : amide:sc= -0.168 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 68:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.996 6.688 9.538 1.00 1.00 N ATOM 2 CA ALA A 79 0.090 6.017 8.773 1.00 1.00 C ATOM 3 C ALA A 79 0.451 6.804 7.513 1.00 1.00 C ATOM 4 O ALA A 79 -0.366 7.550 6.992 1.00 1.00 O ATOM 5 CB ALA A 79 -0.346 4.583 8.420 1.00 1.00 C ATOM 0 HA ALA A 79 0.985 5.977 9.394 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.448 4.089 7.859 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.543 4.027 9.336 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.251 4.617 7.814 1.00 1.00 H new ATOM 11 N ARG A 80 1.669 6.622 6.989 1.00 1.00 N ATOM 12 CA ARG A 80 2.186 7.214 5.726 1.00 1.00 C ATOM 13 C ARG A 80 1.503 6.624 4.468 1.00 1.00 C ATOM 14 O ARG A 80 2.145 6.033 3.603 1.00 1.00 O ATOM 15 CB ARG A 80 3.728 7.114 5.707 1.00 1.00 C ATOM 16 CG ARG A 80 4.353 7.991 6.807 1.00 1.00 C ATOM 17 CD ARG A 80 4.404 9.479 6.440 1.00 1.00 C ATOM 18 NE ARG A 80 4.435 10.339 7.643 1.00 1.00 N ATOM 19 CZ ARG A 80 3.419 11.002 8.168 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.225 10.995 7.660 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.558 11.761 9.208 1.00 1.00 N ATOM 0 H ARG A 80 2.363 6.031 7.448 1.00 1.00 H new ATOM 0 HA ARG A 80 1.924 8.272 5.696 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.030 6.076 5.849 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.104 7.425 4.732 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.781 7.870 7.727 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.364 7.639 7.012 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.287 9.673 5.831 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.535 9.734 5.833 1.00 1.00 H new ATOM 0 HE ARG A 80 5.334 10.430 8.117 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.034 10.459 6.813 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.477 11.525 8.107 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.473 11.861 9.648 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.753 12.259 9.588 1.00 1.00 H new ATOM 35 N LYS A 81 0.174 6.752 4.401 1.00 1.00 N ATOM 36 CA LYS A 81 -0.732 6.325 3.335 1.00 1.00 C ATOM 37 C LYS A 81 -0.322 6.928 1.995 1.00 1.00 C ATOM 38 O LYS A 81 -0.098 8.130 1.852 1.00 1.00 O ATOM 39 CB LYS A 81 -2.165 6.769 3.691 1.00 1.00 C ATOM 40 CG LYS A 81 -2.799 5.960 4.838 1.00 1.00 C ATOM 41 CD LYS A 81 -3.854 6.780 5.600 1.00 1.00 C ATOM 42 CE LYS A 81 -4.618 5.883 6.587 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.399 6.681 7.575 1.00 1.00 N ATOM 0 H LYS A 81 -0.339 7.198 5.161 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.686 5.240 3.245 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.151 7.823 3.967 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.794 6.680 2.805 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.261 5.059 4.435 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.020 5.638 5.529 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.371 7.595 6.138 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.551 7.232 4.895 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.292 5.228 6.035 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.913 5.242 7.115 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.899 6.039 8.222 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.753 7.287 8.120 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.090 7.274 7.073 1.00 1.00 H new ATOM 57 N VAL A 82 -0.255 6.043 1.015 1.00 1.00 N ATOM 58 CA VAL A 82 -0.034 6.368 -0.395 1.00 1.00 C ATOM 59 C VAL A 82 -1.286 6.986 -1.016 1.00 1.00 C ATOM 60 O VAL A 82 -2.393 6.460 -0.880 1.00 1.00 O ATOM 61 CB VAL A 82 0.323 5.098 -1.193 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.462 5.366 -2.702 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.609 4.461 -0.662 1.00 1.00 C ATOM 0 H VAL A 82 -0.356 5.041 1.179 1.00 1.00 H new ATOM 0 HA VAL A 82 0.788 7.082 -0.439 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.508 4.407 -1.055 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.714 4.438 -3.215 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.480 5.751 -3.091 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.251 6.099 -2.870 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.839 3.567 -1.242 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.431 5.172 -0.750 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.475 4.190 0.385 1.00 1.00 H new ATOM 73 N LYS A 83 -1.097 8.073 -1.759 1.00 1.00 N ATOM 74 CA LYS A 83 -2.094 8.664 -2.638 1.00 1.00 C ATOM 75 C LYS A 83 -1.646 8.382 -4.061 1.00 1.00 C ATOM 76 O LYS A 83 -0.517 8.693 -4.448 1.00 1.00 O ATOM 77 CB LYS A 83 -2.244 10.178 -2.442 1.00 1.00 C ATOM 78 CG LYS A 83 -3.431 10.519 -1.536 1.00 1.00 C ATOM 79 CD LYS A 83 -3.465 12.032 -1.304 1.00 1.00 C ATOM 80 CE LYS A 83 -4.776 12.470 -0.655 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.638 13.800 -0.028 1.00 1.00 N ATOM 0 H LYS A 83 -0.213 8.582 -1.764 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.067 8.229 -2.412 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.329 10.581 -2.009 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.377 10.659 -3.411 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.362 10.188 -1.996 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.341 9.995 -0.585 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.628 12.322 -0.668 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.338 12.550 -2.255 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.566 12.498 -1.406 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.076 11.739 0.096 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.582 14.193 0.163 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -4.113 13.710 0.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.122 14.435 -0.670 1.00 1.00 H new ATOM 95 N GLN A 84 -2.507 7.716 -4.821 1.00 1.00 N ATOM 96 CA GLN A 84 -2.329 7.605 -6.250 1.00 1.00 C ATOM 97 C GLN A 84 -2.950 8.889 -6.799 1.00 1.00 C ATOM 98 O GLN A 84 -3.976 9.355 -6.303 1.00 1.00 O ATOM 99 CB GLN A 84 -2.983 6.325 -6.807 1.00 1.00 C ATOM 100 CG GLN A 84 -3.686 6.472 -8.160 1.00 1.00 C ATOM 101 CD GLN A 84 -4.196 5.125 -8.667 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.371 4.801 -8.583 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.334 4.273 -9.181 1.00 1.00 N ATOM 0 H GLN A 84 -3.337 7.245 -4.462 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.284 7.510 -6.545 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.215 5.557 -6.899 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.709 5.964 -6.079 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.520 7.167 -8.066 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.995 6.899 -8.887 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.349 4.528 -9.258 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.651 3.358 -9.502 1.00 1.00 H new ATOM 112 N TYR A 85 -2.349 9.417 -7.849 1.00 1.00 N ATOM 113 CA TYR A 85 -2.869 10.561 -8.587 1.00 1.00 C ATOM 114 C TYR A 85 -2.927 10.178 -10.063 1.00 1.00 C ATOM 115 O TYR A 85 -1.997 9.550 -10.563 1.00 1.00 O ATOM 116 CB TYR A 85 -1.960 11.780 -8.355 1.00 1.00 C ATOM 117 CG TYR A 85 -1.727 12.179 -6.907 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.668 12.991 -6.249 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.547 11.791 -6.243 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.430 13.450 -4.938 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.298 12.243 -4.933 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.233 13.086 -4.281 1.00 1.00 C ATOM 123 OH TYR A 85 -0.988 13.535 -3.021 1.00 1.00 O ATOM 0 H TYR A 85 -1.470 9.059 -8.222 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.869 10.829 -8.246 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.992 11.578 -8.814 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.390 12.633 -8.880 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.583 13.266 -6.754 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.166 11.148 -6.738 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.156 14.075 -4.440 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.607 11.947 -4.424 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.123 13.192 -2.714 1.00 1.00 H new ATOM 133 N LYS A 86 -3.996 10.552 -10.771 1.00 1.00 N ATOM 134 CA LYS A 86 -4.196 10.261 -12.201 1.00 1.00 C ATOM 135 C LYS A 86 -4.615 11.529 -12.933 1.00 1.00 C ATOM 136 O LYS A 86 -5.570 12.181 -12.528 1.00 1.00 O ATOM 137 CB LYS A 86 -5.239 9.138 -12.339 1.00 1.00 C ATOM 138 CG LYS A 86 -5.655 8.904 -13.803 1.00 1.00 C ATOM 139 CD LYS A 86 -6.430 7.588 -13.948 1.00 1.00 C ATOM 140 CE LYS A 86 -6.730 7.309 -15.428 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.516 6.054 -15.607 1.00 1.00 N ATOM 0 H LYS A 86 -4.767 11.078 -10.360 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.267 9.919 -12.657 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.832 8.214 -11.927 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.120 9.389 -11.749 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.272 9.734 -14.147 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.769 8.881 -14.438 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.850 6.767 -13.526 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.362 7.642 -13.385 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.283 8.148 -15.851 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.794 7.233 -15.981 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.699 5.900 -16.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -6.978 5.250 -15.226 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.421 6.136 -15.101 1.00 1.00 H new ATOM 155 N ASN A 87 -3.900 11.890 -13.990 1.00 1.00 N ATOM 156 CA ASN A 87 -4.092 13.157 -14.689 1.00 1.00 C ATOM 157 C ASN A 87 -5.085 13.018 -15.865 1.00 1.00 C ATOM 158 O ASN A 87 -4.732 12.413 -16.880 1.00 1.00 O ATOM 159 CB ASN A 87 -2.714 13.652 -15.130 1.00 1.00 C ATOM 160 CG ASN A 87 -2.745 15.046 -15.721 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.723 15.495 -16.299 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.688 15.795 -15.561 1.00 1.00 N ATOM 0 H ASN A 87 -3.164 11.308 -14.391 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.545 13.894 -14.026 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.040 13.642 -14.274 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.305 12.961 -15.866 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.681 16.751 -15.918 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.869 15.425 -15.079 1.00 1.00 H new ATOM 169 N PRO A 88 -6.297 13.606 -15.791 1.00 1.00 N ATOM 170 CA PRO A 88 -7.300 13.523 -16.857 1.00 1.00 C ATOM 171 C PRO A 88 -6.901 14.225 -18.173 1.00 1.00 C ATOM 172 O PRO A 88 -7.522 13.969 -19.205 1.00 1.00 O ATOM 173 CB PRO A 88 -8.587 14.102 -16.253 1.00 1.00 C ATOM 174 CG PRO A 88 -8.095 15.026 -15.140 1.00 1.00 C ATOM 175 CD PRO A 88 -6.832 14.332 -14.650 1.00 1.00 C ATOM 0 HA PRO A 88 -7.422 12.486 -17.170 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.166 14.648 -16.998 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.232 13.316 -15.862 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.886 16.029 -15.512 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.833 15.128 -14.345 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.109 15.058 -14.277 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -7.056 13.653 -13.827 1.00 1.00 H new ATOM 183 N HIS A 89 -5.865 15.079 -18.164 1.00 1.00 N ATOM 184 CA HIS A 89 -5.355 15.785 -19.352 1.00 1.00 C ATOM 185 C HIS A 89 -4.275 15.011 -20.130 1.00 1.00 C ATOM 186 O HIS A 89 -4.038 15.327 -21.296 1.00 1.00 O ATOM 187 CB HIS A 89 -4.836 17.174 -18.933 1.00 1.00 C ATOM 188 CG HIS A 89 -5.866 17.990 -18.193 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.926 18.675 -18.763 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.932 18.177 -16.837 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.622 19.269 -17.771 1.00 1.00 C ATOM 192 NE2 HIS A 89 -7.033 18.980 -16.592 1.00 1.00 N ATOM 0 H HIS A 89 -5.348 15.303 -17.314 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.191 15.882 -20.044 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.956 17.052 -18.302 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.518 17.720 -19.821 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.254 17.774 -16.099 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.506 19.876 -17.900 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.346 19.299 -15.675 1.00 1.00 H new ATOM 201 N THR A 90 -3.634 14.003 -19.520 1.00 1.00 N ATOM 202 CA THR A 90 -2.497 13.261 -20.116 1.00 1.00 C ATOM 203 C THR A 90 -2.648 11.737 -20.080 1.00 1.00 C ATOM 204 O THR A 90 -2.023 11.043 -20.884 1.00 1.00 O ATOM 205 CB THR A 90 -1.182 13.610 -19.408 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.224 13.113 -18.087 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.932 15.109 -19.287 1.00 1.00 C ATOM 0 H THR A 90 -3.888 13.671 -18.589 1.00 1.00 H new ATOM 0 HA THR A 90 -2.488 13.575 -21.160 1.00 1.00 H new ATOM 0 HB THR A 90 -0.391 13.168 -20.013 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.386 13.331 -17.629 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.016 15.280 -18.776 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.893 15.553 -20.282 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.740 15.568 -18.717 1.00 1.00 H new ATOM 215 N GLY A 91 -3.467 11.203 -19.164 1.00 1.00 N ATOM 216 CA GLY A 91 -3.592 9.768 -18.904 1.00 1.00 C ATOM 217 C GLY A 91 -2.439 9.166 -18.082 1.00 1.00 C ATOM 218 O GLY A 91 -2.376 7.944 -17.936 1.00 1.00 O ATOM 0 H GLY A 91 -4.073 11.771 -18.572 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.529 9.587 -18.378 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.655 9.243 -19.857 1.00 1.00 H new ATOM 222 N GLU A 92 -1.521 9.982 -17.547 1.00 1.00 N ATOM 223 CA GLU A 92 -0.477 9.542 -16.637 1.00 1.00 C ATOM 224 C GLU A 92 -1.031 9.340 -15.232 1.00 1.00 C ATOM 225 O GLU A 92 -2.016 9.948 -14.808 1.00 1.00 O ATOM 226 CB GLU A 92 0.681 10.548 -16.574 1.00 1.00 C ATOM 227 CG GLU A 92 1.621 10.418 -17.768 1.00 1.00 C ATOM 228 CD GLU A 92 2.650 9.281 -17.574 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.273 8.087 -17.651 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.848 9.574 -17.340 1.00 1.00 O ATOM 0 H GLU A 92 -1.490 10.982 -17.743 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.101 8.595 -17.024 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.279 11.561 -16.538 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.243 10.396 -15.653 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.038 10.229 -18.669 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.147 11.361 -17.920 1.00 1.00 H new ATOM 237 N VAL A 93 -0.323 8.504 -14.492 1.00 1.00 N ATOM 238 CA VAL A 93 -0.594 8.118 -13.107 1.00 1.00 C ATOM 239 C VAL A 93 0.710 8.119 -12.303 1.00 1.00 C ATOM 240 O VAL A 93 1.802 7.907 -12.833 1.00 1.00 O ATOM 241 CB VAL A 93 -1.257 6.732 -13.068 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.773 6.324 -11.671 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.451 6.655 -14.029 1.00 1.00 C ATOM 0 H VAL A 93 0.510 8.045 -14.860 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.278 8.839 -12.659 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.463 6.047 -13.363 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.227 5.335 -11.726 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.941 6.303 -10.968 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.516 7.046 -11.332 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.897 5.662 -13.977 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.194 7.401 -13.747 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.112 6.847 -15.047 1.00 1.00 H new ATOM 253 N ILE A 94 0.565 8.329 -11.002 1.00 1.00 N ATOM 254 CA ILE A 94 1.609 8.329 -9.973 1.00 1.00 C ATOM 255 C ILE A 94 1.053 7.723 -8.686 1.00 1.00 C ATOM 256 O ILE A 94 -0.158 7.614 -8.500 1.00 1.00 O ATOM 257 CB ILE A 94 2.146 9.750 -9.635 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.554 10.905 -10.465 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.681 9.757 -9.697 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.954 12.275 -9.915 1.00 1.00 C ATOM 0 H ILE A 94 -0.354 8.519 -10.603 1.00 1.00 H new ATOM 0 HA ILE A 94 2.436 7.745 -10.378 1.00 1.00 H new ATOM 0 HB ILE A 94 1.802 9.952 -8.621 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.891 10.818 -11.498 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.467 10.823 -10.476 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.050 10.755 -9.459 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.078 9.042 -8.976 1.00 1.00 H new ATOM 0 HG23 ILE A 94 4.006 9.479 -10.700 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.513 13.058 -10.532 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.594 12.375 -8.891 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.040 12.370 -9.929 1.00 1.00 H new ATOM 272 N GLU A 95 1.957 7.437 -7.757 1.00 1.00 N ATOM 273 CA GLU A 95 1.720 6.981 -6.388 1.00 1.00 C ATOM 274 C GLU A 95 2.819 7.542 -5.473 1.00 1.00 C ATOM 275 O GLU A 95 4.004 7.287 -5.694 1.00 1.00 O ATOM 276 CB GLU A 95 1.789 5.452 -6.337 1.00 1.00 C ATOM 277 CG GLU A 95 0.487 4.783 -6.776 1.00 1.00 C ATOM 278 CD GLU A 95 0.651 3.253 -6.882 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.953 2.588 -5.861 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.466 2.701 -7.994 1.00 1.00 O ATOM 0 H GLU A 95 2.954 7.524 -7.954 1.00 1.00 H new ATOM 0 HA GLU A 95 0.738 7.323 -6.061 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.602 5.108 -6.977 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.028 5.138 -5.321 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.303 5.018 -6.063 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.176 5.185 -7.740 1.00 1.00 H new ATOM 287 N THR A 96 2.433 8.311 -4.457 1.00 1.00 N ATOM 288 CA THR A 96 3.367 8.950 -3.505 1.00 1.00 C ATOM 289 C THR A 96 2.731 9.009 -2.109 1.00 1.00 C ATOM 290 O THR A 96 1.508 8.989 -1.986 1.00 1.00 O ATOM 291 CB THR A 96 3.819 10.363 -3.969 1.00 1.00 C ATOM 292 OG1 THR A 96 3.113 11.383 -3.288 1.00 1.00 O ATOM 293 CG2 THR A 96 3.634 10.658 -5.467 1.00 1.00 C ATOM 0 H THR A 96 1.453 8.516 -4.261 1.00 1.00 H new ATOM 0 HA THR A 96 4.267 8.336 -3.466 1.00 1.00 H new ATOM 0 HB THR A 96 4.885 10.359 -3.741 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.421 12.259 -3.601 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.980 11.669 -5.684 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.212 9.943 -6.053 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.579 10.572 -5.727 1.00 1.00 H new ATOM 301 N LYS A 97 3.530 9.082 -1.043 1.00 1.00 N ATOM 302 CA LYS A 97 3.045 9.255 0.345 1.00 1.00 C ATOM 303 C LYS A 97 3.114 10.731 0.794 1.00 1.00 C ATOM 304 O LYS A 97 2.971 11.029 1.982 1.00 1.00 O ATOM 305 CB LYS A 97 3.861 8.350 1.284 1.00 1.00 C ATOM 306 CG LYS A 97 3.927 6.869 0.859 1.00 1.00 C ATOM 307 CD LYS A 97 4.989 6.085 1.648 1.00 1.00 C ATOM 308 CE LYS A 97 5.351 4.738 1.003 1.00 1.00 C ATOM 309 NZ LYS A 97 6.118 4.901 -0.267 1.00 1.00 N ATOM 0 H LYS A 97 4.546 9.023 -1.110 1.00 1.00 H new ATOM 0 HA LYS A 97 1.996 8.964 0.387 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.877 8.740 1.350 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.432 8.408 2.284 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.951 6.406 1.008 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.150 6.808 -0.206 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.890 6.693 1.735 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.624 5.909 2.660 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.939 4.148 1.706 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.438 4.177 0.803 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.469 3.974 -0.582 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.497 5.303 -0.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.923 5.539 -0.107 1.00 1.00 H new ATOM 323 N GLY A 98 3.381 11.634 -0.155 1.00 1.00 N ATOM 324 CA GLY A 98 3.667 13.055 0.032 1.00 1.00 C ATOM 325 C GLY A 98 4.980 13.495 -0.624 1.00 1.00 C ATOM 326 O GLY A 98 5.569 12.782 -1.444 1.00 1.00 O ATOM 0 H GLY A 98 3.404 11.371 -1.140 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.847 13.642 -0.381 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.710 13.274 1.099 1.00 1.00 H new ATOM 330 N GLY A 99 5.434 14.684 -0.230 1.00 1.00 N ATOM 331 CA GLY A 99 6.752 15.230 -0.540 1.00 1.00 C ATOM 332 C GLY A 99 6.970 15.771 -1.960 1.00 1.00 C ATOM 333 O GLY A 99 6.184 15.568 -2.891 1.00 1.00 O ATOM 0 H GLY A 99 4.870 15.318 0.337 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.958 16.036 0.164 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.492 14.451 -0.358 1.00 1.00 H new ATOM 337 N ASN A 100 8.097 16.470 -2.111 1.00 1.00 N ATOM 338 CA ASN A 100 8.698 16.927 -3.363 1.00 1.00 C ATOM 339 C ASN A 100 8.961 15.703 -4.273 1.00 1.00 C ATOM 340 O ASN A 100 9.916 14.951 -4.068 1.00 1.00 O ATOM 341 CB ASN A 100 9.960 17.730 -2.965 1.00 1.00 C ATOM 342 CG ASN A 100 11.037 17.921 -4.023 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.850 17.737 -5.220 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.213 18.311 -3.579 1.00 1.00 N ATOM 0 H ASN A 100 8.652 16.751 -1.303 1.00 1.00 H new ATOM 0 HA ASN A 100 8.055 17.582 -3.951 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.639 18.717 -2.631 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.416 17.236 -2.107 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.980 18.463 -4.233 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.357 18.461 -2.580 1.00 1.00 H new ATOM 351 N HIS A 101 8.068 15.481 -5.253 1.00 1.00 N ATOM 352 CA HIS A 101 8.137 14.399 -6.249 1.00 1.00 C ATOM 353 C HIS A 101 7.938 14.983 -7.657 1.00 1.00 C ATOM 354 O HIS A 101 6.937 15.659 -7.893 1.00 1.00 O ATOM 355 CB HIS A 101 7.111 13.314 -5.867 1.00 1.00 C ATOM 356 CG HIS A 101 7.297 12.025 -6.629 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.267 11.061 -6.392 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.546 11.602 -7.693 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.103 10.076 -7.295 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.067 10.385 -8.101 1.00 1.00 N ATOM 0 H HIS A 101 7.247 16.073 -5.377 1.00 1.00 H new ATOM 0 HA HIS A 101 9.117 13.921 -6.259 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.187 13.111 -4.799 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.106 13.694 -6.048 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.706 12.120 -8.132 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.705 9.182 -7.363 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.725 9.819 -8.878 1.00 1.00 H new ATOM 369 N LYS A 102 8.860 14.717 -8.592 1.00 1.00 N ATOM 370 CA LYS A 102 8.953 15.379 -9.919 1.00 1.00 C ATOM 371 C LYS A 102 7.630 15.542 -10.677 1.00 1.00 C ATOM 372 O LYS A 102 7.151 16.664 -10.792 1.00 1.00 O ATOM 373 CB LYS A 102 10.055 14.714 -10.757 1.00 1.00 C ATOM 374 CG LYS A 102 10.448 15.665 -11.903 1.00 1.00 C ATOM 375 CD LYS A 102 11.653 15.163 -12.692 1.00 1.00 C ATOM 376 CE LYS A 102 12.941 15.160 -11.856 1.00 1.00 C ATOM 377 NZ LYS A 102 14.122 14.722 -12.648 1.00 1.00 N ATOM 0 H LYS A 102 9.587 14.016 -8.451 1.00 1.00 H new ATOM 0 HA LYS A 102 9.232 16.414 -9.722 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.922 14.495 -10.134 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.702 13.764 -11.159 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.600 15.785 -12.578 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.671 16.650 -11.493 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.454 14.153 -13.051 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.795 15.791 -13.571 1.00 1.00 H new ATOM 0 HE2 LYS A 102 13.120 16.161 -11.463 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.815 14.499 -10.999 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.969 14.735 -12.045 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.964 13.757 -13.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.260 15.367 -13.452 1.00 1.00 H new ATOM 391 N THR A 103 6.988 14.456 -11.117 1.00 1.00 N ATOM 392 CA THR A 103 5.754 14.534 -11.938 1.00 1.00 C ATOM 393 C THR A 103 4.617 15.251 -11.204 1.00 1.00 C ATOM 394 O THR A 103 3.934 16.100 -11.776 1.00 1.00 O ATOM 395 CB THR A 103 5.288 13.140 -12.395 1.00 1.00 C ATOM 396 OG1 THR A 103 6.358 12.472 -13.030 1.00 1.00 O ATOM 397 CG2 THR A 103 4.124 13.254 -13.377 1.00 1.00 C ATOM 0 H THR A 103 7.296 13.503 -10.923 1.00 1.00 H new ATOM 0 HA THR A 103 6.010 15.121 -12.820 1.00 1.00 H new ATOM 0 HB THR A 103 4.960 12.581 -11.519 1.00 1.00 H new ATOM 0 HG1 THR A 103 6.063 11.584 -13.320 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.811 12.257 -13.687 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.290 13.763 -12.895 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.440 13.823 -14.251 1.00 1.00 H new ATOM 405 N LEU A 104 4.467 14.969 -9.905 1.00 1.00 N ATOM 406 CA LEU A 104 3.467 15.600 -9.038 1.00 1.00 C ATOM 407 C LEU A 104 3.653 17.129 -8.979 1.00 1.00 C ATOM 408 O LEU A 104 2.676 17.875 -9.032 1.00 1.00 O ATOM 409 CB LEU A 104 3.554 14.922 -7.652 1.00 1.00 C ATOM 410 CG LEU A 104 2.507 15.352 -6.612 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.082 15.100 -7.098 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.712 14.559 -5.322 1.00 1.00 C ATOM 0 H LEU A 104 5.047 14.285 -9.419 1.00 1.00 H new ATOM 0 HA LEU A 104 2.464 15.457 -9.440 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.472 13.844 -7.793 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.544 15.115 -7.239 1.00 1.00 H new ATOM 0 HG LEU A 104 2.638 16.421 -6.445 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.375 15.418 -6.332 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.904 15.665 -8.013 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.948 14.037 -7.296 1.00 1.00 H new ATOM 0 HD21 LEU A 104 1.969 14.865 -4.585 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.602 13.494 -5.528 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.711 14.752 -4.931 1.00 1.00 H new ATOM 424 N LYS A 105 4.904 17.609 -8.941 1.00 1.00 N ATOM 425 CA LYS A 105 5.229 19.047 -8.989 1.00 1.00 C ATOM 426 C LYS A 105 4.922 19.684 -10.342 1.00 1.00 C ATOM 427 O LYS A 105 4.497 20.838 -10.373 1.00 1.00 O ATOM 428 CB LYS A 105 6.703 19.279 -8.597 1.00 1.00 C ATOM 429 CG LYS A 105 6.993 19.113 -7.089 1.00 1.00 C ATOM 430 CD LYS A 105 6.287 20.121 -6.159 1.00 1.00 C ATOM 431 CE LYS A 105 6.494 21.586 -6.588 1.00 1.00 C ATOM 432 NZ LYS A 105 5.918 22.537 -5.598 1.00 1.00 N ATOM 0 H LYS A 105 5.726 17.009 -8.876 1.00 1.00 H new ATOM 0 HA LYS A 105 4.582 19.540 -8.263 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.329 18.582 -9.154 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.994 20.284 -8.903 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.703 18.106 -6.790 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.069 19.194 -6.933 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.219 19.902 -6.139 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.658 19.990 -5.143 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.560 21.784 -6.705 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.031 21.749 -7.561 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.077 23.513 -5.921 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.897 22.365 -5.505 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.378 22.399 -4.675 1.00 1.00 H new ATOM 446 N GLU A 106 5.050 18.956 -11.454 1.00 1.00 N ATOM 447 CA GLU A 106 4.691 19.492 -12.773 1.00 1.00 C ATOM 448 C GLU A 106 3.191 19.682 -12.890 1.00 1.00 C ATOM 449 O GLU A 106 2.714 20.706 -13.369 1.00 1.00 O ATOM 450 CB GLU A 106 5.124 18.580 -13.922 1.00 1.00 C ATOM 451 CG GLU A 106 6.560 18.106 -13.791 1.00 1.00 C ATOM 452 CD GLU A 106 7.080 17.517 -15.115 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.924 16.294 -15.350 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.650 18.278 -15.936 1.00 1.00 O ATOM 0 H GLU A 106 5.398 17.997 -11.470 1.00 1.00 H new ATOM 0 HA GLU A 106 5.216 20.444 -12.853 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.463 17.714 -13.961 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.007 19.113 -14.866 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.194 18.940 -13.488 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.626 17.353 -13.005 1.00 1.00 H new ATOM 461 N TRP A 107 2.431 18.704 -12.404 1.00 1.00 N ATOM 462 CA TRP A 107 0.966 18.778 -12.432 1.00 1.00 C ATOM 463 C TRP A 107 0.422 19.960 -11.610 1.00 1.00 C ATOM 464 O TRP A 107 -0.527 20.628 -12.031 1.00 1.00 O ATOM 465 CB TRP A 107 0.352 17.460 -11.957 1.00 1.00 C ATOM 466 CG TRP A 107 0.599 16.228 -12.777 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.414 16.095 -13.853 1.00 1.00 C ATOM 468 CD2 TRP A 107 0.018 14.908 -12.564 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.379 14.791 -14.304 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.588 14.006 -13.505 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.927 14.380 -11.660 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.301 12.640 -13.508 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.284 13.019 -11.707 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.658 12.146 -12.612 1.00 1.00 C ATOM 0 H TRP A 107 2.801 17.850 -11.986 1.00 1.00 H new ATOM 0 HA TRP A 107 0.674 18.951 -13.468 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.716 17.267 -10.948 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.726 17.602 -11.885 1.00 1.00 H new ATOM 0 HD1 TRP A 107 2.001 16.889 -14.290 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.878 14.454 -15.127 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.382 15.027 -10.924 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.809 11.974 -14.190 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.046 12.643 -11.041 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.915 11.097 -12.618 1.00 1.00 H new ATOM 485 N LYS A 108 1.062 20.288 -10.480 1.00 1.00 N ATOM 486 CA LYS A 108 0.736 21.500 -9.709 1.00 1.00 C ATOM 487 C LYS A 108 1.065 22.787 -10.474 1.00 1.00 C ATOM 488 O LYS A 108 0.321 23.759 -10.366 1.00 1.00 O ATOM 489 CB LYS A 108 1.496 21.519 -8.379 1.00 1.00 C ATOM 490 CG LYS A 108 0.975 20.444 -7.431 1.00 1.00 C ATOM 491 CD LYS A 108 1.640 20.624 -6.066 1.00 1.00 C ATOM 492 CE LYS A 108 1.234 19.459 -5.165 1.00 1.00 C ATOM 493 NZ LYS A 108 1.746 19.665 -3.792 1.00 1.00 N ATOM 0 H LYS A 108 1.813 19.729 -10.076 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.339 21.466 -9.531 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.559 21.362 -8.562 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.394 22.499 -7.913 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.108 20.518 -7.335 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.193 19.453 -7.829 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.724 20.657 -6.175 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.336 21.571 -5.620 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.148 19.368 -5.145 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.625 18.525 -5.569 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.462 18.865 -3.192 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.784 19.729 -3.815 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.353 20.546 -3.403 1.00 1.00 H new ATOM 507 N ALA A 109 2.152 22.797 -11.252 1.00 1.00 N ATOM 508 CA ALA A 109 2.519 23.935 -12.087 1.00 1.00 C ATOM 509 C ALA A 109 1.499 24.140 -13.218 1.00 1.00 C ATOM 510 O ALA A 109 1.007 25.246 -13.459 1.00 1.00 O ATOM 511 CB ALA A 109 3.906 23.679 -12.688 1.00 1.00 C ATOM 0 H ALA A 109 2.801 22.012 -11.317 1.00 1.00 H new ATOM 0 HA ALA A 109 2.531 24.835 -11.473 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.192 24.523 -13.315 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.634 23.560 -11.885 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.879 22.772 -13.291 1.00 1.00 H new ATOM 517 N LYS A 110 1.194 23.036 -13.909 1.00 1.00 N ATOM 518 CA LYS A 110 0.433 22.993 -15.145 1.00 1.00 C ATOM 519 C LYS A 110 -1.080 23.202 -14.971 1.00 1.00 C ATOM 520 O LYS A 110 -1.702 23.802 -15.849 1.00 1.00 O ATOM 521 CB LYS A 110 0.737 21.669 -15.865 1.00 1.00 C ATOM 522 CG LYS A 110 2.129 21.669 -16.523 1.00 1.00 C ATOM 523 CD LYS A 110 2.474 20.331 -17.196 1.00 1.00 C ATOM 524 CE LYS A 110 1.696 20.090 -18.502 1.00 1.00 C ATOM 525 NZ LYS A 110 2.240 20.873 -19.651 1.00 1.00 N ATOM 0 H LYS A 110 1.489 22.110 -13.600 1.00 1.00 H new ATOM 0 HA LYS A 110 0.753 23.841 -15.750 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.675 20.847 -15.152 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.022 21.489 -16.626 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.174 22.465 -17.266 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.882 21.895 -15.768 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.543 20.303 -17.407 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.265 19.518 -16.501 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.724 19.028 -18.746 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.650 20.355 -18.351 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.679 20.673 -20.504 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.190 21.889 -19.434 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.231 20.603 -19.817 1.00 1.00 H new ATOM 539 N TRP A 111 -1.656 22.746 -13.849 1.00 1.00 N ATOM 540 CA TRP A 111 -3.107 22.808 -13.577 1.00 1.00 C ATOM 541 C TRP A 111 -3.454 23.302 -12.160 1.00 1.00 C ATOM 542 O TRP A 111 -4.269 24.217 -12.035 1.00 1.00 O ATOM 543 CB TRP A 111 -3.746 21.440 -13.855 1.00 1.00 C ATOM 544 CG TRP A 111 -3.572 20.929 -15.258 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.309 21.296 -16.331 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.563 20.008 -15.774 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.824 20.672 -17.469 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.740 19.869 -17.183 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.503 19.293 -15.187 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.909 19.051 -17.964 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.633 18.509 -15.970 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.850 18.362 -17.351 1.00 1.00 C ATOM 0 H TRP A 111 -1.123 22.317 -13.092 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.522 23.555 -14.254 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.322 20.711 -13.164 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.812 21.503 -13.637 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.149 21.974 -16.305 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.219 20.792 -18.402 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.354 19.346 -14.119 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.082 18.952 -19.025 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.208 18.016 -15.505 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.206 17.723 -17.937 1.00 1.00 H new ATOM 563 N GLY A 112 -2.827 22.763 -11.104 1.00 1.00 N ATOM 564 CA GLY A 112 -2.921 23.302 -9.730 1.00 1.00 C ATOM 565 C GLY A 112 -3.013 22.246 -8.620 1.00 1.00 C ATOM 566 O GLY A 112 -3.526 21.155 -8.860 1.00 1.00 O ATOM 0 H GLY A 112 -2.235 21.935 -11.175 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -2.049 23.929 -9.542 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.797 23.948 -9.669 1.00 1.00 H new ATOM 570 N PRO A 113 -2.583 22.546 -7.377 1.00 1.00 N ATOM 571 CA PRO A 113 -2.632 21.592 -6.260 1.00 1.00 C ATOM 572 C PRO A 113 -4.048 21.144 -5.878 1.00 1.00 C ATOM 573 O PRO A 113 -4.244 19.990 -5.507 1.00 1.00 O ATOM 574 CB PRO A 113 -1.906 22.274 -5.093 1.00 1.00 C ATOM 575 CG PRO A 113 -1.946 23.762 -5.440 1.00 1.00 C ATOM 576 CD PRO A 113 -1.947 23.790 -6.966 1.00 1.00 C ATOM 0 HA PRO A 113 -2.147 20.660 -6.550 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.403 22.074 -4.144 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.881 21.915 -4.998 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.835 24.242 -5.032 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.084 24.289 -5.032 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.495 24.654 -7.342 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.932 23.860 -7.358 1.00 1.00 H new ATOM 584 N GLU A 114 -5.046 22.022 -6.022 1.00 1.00 N ATOM 585 CA GLU A 114 -6.457 21.709 -5.759 1.00 1.00 C ATOM 586 C GLU A 114 -6.962 20.617 -6.703 1.00 1.00 C ATOM 587 O GLU A 114 -7.583 19.636 -6.293 1.00 1.00 O ATOM 588 CB GLU A 114 -7.323 22.953 -5.986 1.00 1.00 C ATOM 589 CG GLU A 114 -6.773 24.224 -5.335 1.00 1.00 C ATOM 590 CD GLU A 114 -7.803 25.367 -5.388 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.856 26.103 -6.405 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.573 25.541 -4.410 1.00 1.00 O ATOM 0 H GLU A 114 -4.896 22.983 -6.329 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.528 21.369 -4.726 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.424 23.121 -7.058 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.323 22.762 -5.597 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.507 24.019 -4.298 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.859 24.530 -5.844 1.00 1.00 H new ATOM 599 N ALA A 115 -6.637 20.801 -7.983 1.00 1.00 N ATOM 600 CA ALA A 115 -6.938 19.876 -9.067 1.00 1.00 C ATOM 601 C ALA A 115 -6.300 18.516 -8.775 1.00 1.00 C ATOM 602 O ALA A 115 -6.966 17.488 -8.714 1.00 1.00 O ATOM 603 CB ALA A 115 -6.380 20.456 -10.375 1.00 1.00 C ATOM 0 H ALA A 115 -6.138 21.632 -8.301 1.00 1.00 H new ATOM 0 HA ALA A 115 -8.016 19.741 -9.158 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.597 19.774 -11.197 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.845 21.422 -10.572 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.301 20.584 -10.285 1.00 1.00 H new ATOM 609 N VAL A 116 -4.993 18.562 -8.521 1.00 1.00 N ATOM 610 CA VAL A 116 -4.128 17.417 -8.304 1.00 1.00 C ATOM 611 C VAL A 116 -4.615 16.549 -7.139 1.00 1.00 C ATOM 612 O VAL A 116 -4.757 15.337 -7.291 1.00 1.00 O ATOM 613 CB VAL A 116 -2.694 17.935 -8.120 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.712 16.924 -7.530 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.163 18.385 -9.485 1.00 1.00 C ATOM 0 H VAL A 116 -4.489 19.447 -8.459 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.152 16.754 -9.169 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.758 18.750 -7.399 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.728 17.383 -7.439 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.059 16.612 -6.545 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.648 16.055 -8.184 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.144 18.757 -9.375 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.168 17.540 -10.174 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.798 19.179 -9.879 1.00 1.00 H new ATOM 625 N GLU A 117 -4.952 17.162 -6.001 1.00 1.00 N ATOM 626 CA GLU A 117 -5.560 16.468 -4.860 1.00 1.00 C ATOM 627 C GLU A 117 -6.955 15.912 -5.189 1.00 1.00 C ATOM 628 O GLU A 117 -7.306 14.818 -4.743 1.00 1.00 O ATOM 629 CB GLU A 117 -5.714 17.458 -3.693 1.00 1.00 C ATOM 630 CG GLU A 117 -4.417 17.708 -2.924 1.00 1.00 C ATOM 631 CD GLU A 117 -4.237 16.634 -1.828 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.045 15.442 -2.158 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.379 16.941 -0.618 1.00 1.00 O ATOM 0 H GLU A 117 -4.810 18.160 -5.843 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.906 15.635 -4.603 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.085 18.407 -4.080 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.468 17.078 -3.003 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.569 17.687 -3.608 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.438 18.700 -2.473 1.00 1.00 H new ATOM 640 N SER A 118 -7.756 16.646 -5.968 1.00 1.00 N ATOM 641 CA SER A 118 -9.115 16.223 -6.348 1.00 1.00 C ATOM 642 C SER A 118 -9.111 14.986 -7.253 1.00 1.00 C ATOM 643 O SER A 118 -10.033 14.170 -7.191 1.00 1.00 O ATOM 644 CB SER A 118 -9.895 17.351 -7.038 1.00 1.00 C ATOM 645 OG SER A 118 -10.039 18.476 -6.189 1.00 1.00 O ATOM 0 H SER A 118 -7.484 17.550 -6.355 1.00 1.00 H new ATOM 0 HA SER A 118 -9.614 15.966 -5.413 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.378 17.647 -7.951 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.879 16.987 -7.332 1.00 1.00 H new ATOM 0 HG SER A 118 -9.162 18.888 -6.040 1.00 1.00 H new ATOM 651 N TRP A 119 -8.058 14.812 -8.058 1.00 1.00 N ATOM 652 CA TRP A 119 -7.824 13.616 -8.869 1.00 1.00 C ATOM 653 C TRP A 119 -7.342 12.389 -8.063 1.00 1.00 C ATOM 654 O TRP A 119 -7.240 11.299 -8.634 1.00 1.00 O ATOM 655 CB TRP A 119 -6.774 13.920 -9.949 1.00 1.00 C ATOM 656 CG TRP A 119 -6.953 15.117 -10.835 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.114 15.746 -11.137 1.00 1.00 C ATOM 658 CD2 TRP A 119 -5.912 15.837 -11.568 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.857 16.827 -11.958 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.514 16.935 -12.253 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.519 15.667 -11.733 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.771 17.832 -13.035 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.765 16.551 -12.532 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.387 17.635 -13.173 1.00 1.00 C ATOM 0 H TRP A 119 -7.328 15.516 -8.165 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.792 13.360 -9.301 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.811 14.025 -9.449 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.705 13.044 -10.593 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.092 15.448 -10.789 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.572 17.467 -12.304 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.023 14.845 -11.238 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.257 18.663 -13.525 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.703 16.394 -12.652 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.801 18.317 -13.772 1.00 1.00 H new ATOM 675 N ALA A 120 -6.977 12.538 -6.780 1.00 1.00 N ATOM 676 CA ALA A 120 -6.348 11.475 -6.019 1.00 1.00 C ATOM 677 C ALA A 120 -7.276 10.311 -5.636 1.00 1.00 C ATOM 678 O ALA A 120 -8.509 10.357 -5.704 1.00 1.00 O ATOM 679 CB ALA A 120 -5.646 12.030 -4.770 1.00 1.00 C ATOM 0 H ALA A 120 -7.114 13.400 -6.253 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.612 11.048 -6.700 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.183 11.211 -4.219 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.879 12.744 -5.071 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.377 12.529 -4.133 1.00 1.00 H new ATOM 685 N THR A 121 -6.591 9.284 -5.162 1.00 1.00 N ATOM 686 CA THR A 121 -7.055 7.957 -4.745 1.00 1.00 C ATOM 687 C THR A 121 -6.221 7.510 -3.553 1.00 1.00 C ATOM 688 O THR A 121 -5.010 7.693 -3.551 1.00 1.00 O ATOM 689 CB THR A 121 -6.824 6.970 -5.896 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.463 7.391 -7.089 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.364 5.587 -5.540 1.00 1.00 C ATOM 0 H THR A 121 -5.581 9.362 -5.044 1.00 1.00 H new ATOM 0 HA THR A 121 -8.112 7.991 -4.483 1.00 1.00 H new ATOM 0 HB THR A 121 -5.747 6.931 -6.056 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.292 6.738 -7.800 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.189 4.903 -6.371 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.855 5.215 -4.651 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.434 5.654 -5.344 1.00 1.00 H new ATOM 699 N LEU A 122 -6.843 6.886 -2.559 1.00 1.00 N ATOM 700 CA LEU A 122 -6.195 6.451 -1.323 1.00 1.00 C ATOM 701 C LEU A 122 -5.835 4.965 -1.422 1.00 1.00 C ATOM 702 O LEU A 122 -6.699 4.130 -1.693 1.00 1.00 O ATOM 703 CB LEU A 122 -7.155 6.736 -0.156 1.00 1.00 C ATOM 704 CG LEU A 122 -6.740 6.124 1.198 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.372 6.597 1.698 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.776 6.474 2.267 1.00 1.00 C ATOM 0 H LEU A 122 -7.838 6.662 -2.589 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.265 6.995 -1.154 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.246 7.816 -0.036 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.144 6.360 -0.419 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.679 5.049 1.028 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.151 6.123 2.654 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.605 6.325 0.972 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.385 7.680 1.824 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.476 6.039 3.220 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.843 7.557 2.368 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.748 6.076 1.976 1.00 1.00 H new ATOM 718 N LEU A 123 -4.565 4.645 -1.174 1.00 1.00 N ATOM 719 CA LEU A 123 -3.989 3.307 -1.264 1.00 1.00 C ATOM 720 C LEU A 123 -3.318 2.903 0.058 1.00 1.00 C ATOM 721 O LEU A 123 -2.386 3.549 0.540 1.00 1.00 O ATOM 722 CB LEU A 123 -3.010 3.268 -2.450 1.00 1.00 C ATOM 723 CG LEU A 123 -3.656 3.582 -3.808 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.573 3.509 -4.876 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.750 2.586 -4.200 1.00 1.00 C ATOM 0 H LEU A 123 -3.879 5.346 -0.892 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.778 2.576 -1.440 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.207 3.982 -2.268 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.553 2.280 -2.497 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.112 4.569 -3.728 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.008 3.729 -5.851 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.793 4.238 -4.654 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.141 2.508 -4.889 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.165 2.864 -5.169 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.325 1.584 -4.262 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.540 2.599 -3.449 1.00 1.00 H new