USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 370 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 125 GLN : amide:sc= 2.08 K(o=4.1,f=-4.3) USER MOD Set 1.2: A 127 LYS NZ :NH3+ -147:sc= 2.06 (180deg=0.293) USER MOD Set 2.1: A 109 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 114 THR OG1 : rot 160:sc= 0.0488 USER MOD Single : A 91 GLN : amide:sc= -1.39 K(o=-1.4,f=-0.67) USER MOD Single : A 95 LYS NZ :NH3+ 169:sc=-0.00238 (180deg=-0.132) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 180:sc= -0.0471 USER MOD Single : A 98 TYR OH : rot -130:sc= 1.34 USER MOD Single : A 102 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= -0.267 USER MOD Single : A 106 LYS NZ :NH3+ -162:sc= 0.822 (180deg=0.0799) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 111 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 LYS NZ :NH3+ 169:sc= 1.02 (180deg=0.545) USER MOD Single : A 122 MET CE :methyl -161:sc= -0.0644 (180deg=-0.494) USER MOD Single : A 128 SER OG : rot 41:sc= 0.485 USER MOD Single : A 135 LYS NZ :NH3+ 148:sc= -0.153 (180deg=-0.681) USER MOD Single : A 136 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -4.211 -10.375 -1.360 1.00 0.00 N ATOM 2 CA ALA A 90 -3.303 -10.699 -2.478 1.00 0.00 C ATOM 3 C ALA A 90 -2.886 -9.419 -3.198 1.00 0.00 C ATOM 4 O ALA A 90 -3.246 -9.201 -4.352 1.00 0.00 O ATOM 5 CB ALA A 90 -3.977 -11.673 -3.448 1.00 0.00 C ATOM 0 HA ALA A 90 -2.410 -11.181 -2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -3.295 -11.902 -4.267 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -4.233 -12.592 -2.921 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -4.884 -11.219 -3.848 1.00 0.00 H new ATOM 13 N GLN A 91 -2.126 -8.572 -2.499 1.00 0.00 N ATOM 14 CA GLN A 91 -1.663 -7.302 -3.034 1.00 0.00 C ATOM 15 C GLN A 91 -0.556 -6.755 -2.135 1.00 0.00 C ATOM 16 O GLN A 91 -0.277 -7.319 -1.076 1.00 0.00 O ATOM 17 CB GLN A 91 -2.835 -6.296 -3.140 1.00 0.00 C ATOM 18 CG GLN A 91 -3.918 -6.559 -2.074 1.00 0.00 C ATOM 19 CD GLN A 91 -3.329 -6.741 -0.677 1.00 0.00 C ATOM 20 OE1 GLN A 91 -3.427 -7.827 -0.100 1.00 0.00 O ATOM 21 NE2 GLN A 91 -2.720 -5.688 -0.134 1.00 0.00 N ATOM 0 H GLN A 91 -1.817 -8.754 -1.544 1.00 0.00 H new ATOM 0 HA GLN A 91 -1.267 -7.454 -4.038 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -2.453 -5.281 -3.027 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -3.280 -6.361 -4.133 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -4.622 -5.727 -2.063 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -4.483 -7.451 -2.346 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -2.663 -4.810 -0.650 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -2.310 -5.760 0.797 1.00 0.00 H new ATOM 30 N ARG A 92 0.073 -5.652 -2.556 1.00 0.00 N ATOM 31 CA ARG A 92 1.130 -5.026 -1.781 1.00 0.00 C ATOM 32 C ARG A 92 0.517 -4.308 -0.568 1.00 0.00 C ATOM 33 O ARG A 92 -0.546 -3.696 -0.690 1.00 0.00 O ATOM 34 CB ARG A 92 1.922 -4.047 -2.665 1.00 0.00 C ATOM 35 CG ARG A 92 0.979 -3.072 -3.392 1.00 0.00 C ATOM 36 CD ARG A 92 0.981 -3.370 -4.895 1.00 0.00 C ATOM 37 NE ARG A 92 0.015 -2.517 -5.598 1.00 0.00 N ATOM 38 CZ ARG A 92 -0.197 -2.585 -6.924 1.00 0.00 C ATOM 39 NH1 ARG A 92 0.497 -3.453 -7.674 1.00 0.00 N ATOM 40 NH2 ARG A 92 -1.104 -1.784 -7.497 1.00 0.00 N ATOM 0 H ARG A 92 -0.139 -5.179 -3.434 1.00 0.00 H new ATOM 0 HA ARG A 92 1.822 -5.787 -1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 92 2.627 -3.487 -2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 92 2.508 -4.604 -3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -0.032 -3.165 -2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 92 1.297 -2.045 -3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 92 1.979 -3.207 -5.301 1.00 0.00 H new ATOM 0 HD3 ARG A 92 0.736 -4.419 -5.062 1.00 0.00 H new ATOM 0 HE ARG A 92 -0.521 -1.840 -5.055 1.00 0.00 H new ATOM 0 HH11 ARG A 92 1.188 -4.064 -7.239 1.00 0.00 H new ATOM 0 HH12 ARG A 92 0.334 -3.502 -8.680 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -1.633 -1.123 -6.928 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -1.266 -1.834 -8.503 1.00 0.00 H new ATOM 54 N PRO A 93 1.176 -4.376 0.610 1.00 0.00 N ATOM 55 CA PRO A 93 0.689 -3.729 1.811 1.00 0.00 C ATOM 56 C PRO A 93 0.715 -2.211 1.637 1.00 0.00 C ATOM 57 O PRO A 93 -0.325 -1.559 1.694 1.00 0.00 O ATOM 58 CB PRO A 93 1.627 -4.180 2.936 1.00 0.00 C ATOM 59 CG PRO A 93 2.810 -4.885 2.264 1.00 0.00 C ATOM 60 CD PRO A 93 2.420 -5.095 0.800 1.00 0.00 C ATOM 0 HA PRO A 93 -0.343 -3.999 2.034 1.00 0.00 H new ATOM 0 HB2 PRO A 93 1.967 -3.326 3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 93 1.113 -4.854 3.622 1.00 0.00 H new ATOM 0 HG2 PRO A 93 3.715 -4.282 2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 93 3.020 -5.838 2.750 1.00 0.00 H new ATOM 0 HD2 PRO A 93 3.194 -4.718 0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 93 2.296 -6.155 0.578 1.00 0.00 H new ATOM 68 N ALA A 94 1.914 -1.655 1.423 1.00 0.00 N ATOM 69 CA ALA A 94 2.086 -0.225 1.239 1.00 0.00 C ATOM 70 C ALA A 94 1.888 0.135 -0.231 1.00 0.00 C ATOM 71 O ALA A 94 2.148 -0.684 -1.113 1.00 0.00 O ATOM 72 CB ALA A 94 3.484 0.179 1.711 1.00 0.00 C ATOM 0 H ALA A 94 2.782 -2.188 1.374 1.00 0.00 H new ATOM 0 HA ALA A 94 1.344 0.315 1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 94 3.618 1.252 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 94 3.598 -0.070 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.234 -0.357 1.129 1.00 0.00 H new ATOM 78 N LYS A 95 1.429 1.366 -0.488 1.00 0.00 N ATOM 79 CA LYS A 95 1.204 1.853 -1.844 1.00 0.00 C ATOM 80 C LYS A 95 1.644 3.316 -1.939 1.00 0.00 C ATOM 81 O LYS A 95 1.038 4.106 -2.660 1.00 0.00 O ATOM 82 CB LYS A 95 -0.281 1.688 -2.208 1.00 0.00 C ATOM 83 CG LYS A 95 -1.169 2.411 -1.186 1.00 0.00 C ATOM 84 CD LYS A 95 -2.632 2.331 -1.635 1.00 0.00 C ATOM 85 CE LYS A 95 -3.536 3.022 -0.609 1.00 0.00 C ATOM 86 NZ LYS A 95 -3.303 4.479 -0.582 1.00 0.00 N ATOM 0 H LYS A 95 1.206 2.046 0.239 1.00 0.00 H new ATOM 0 HA LYS A 95 1.794 1.274 -2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 95 -0.464 2.089 -3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 95 -0.539 0.629 -2.238 1.00 0.00 H new ATOM 0 HG2 LYS A 95 -1.054 1.956 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.862 3.453 -1.094 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -2.748 2.804 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -2.929 1.288 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -4.580 2.823 -0.850 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -3.352 2.604 0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -4.049 4.939 -0.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -2.376 4.674 -0.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -3.320 4.851 -1.553 1.00 0.00 H new ATOM 100 N TYR A 96 2.704 3.665 -1.198 1.00 0.00 N ATOM 101 CA TYR A 96 3.240 5.018 -1.169 1.00 0.00 C ATOM 102 C TYR A 96 4.704 4.969 -1.606 1.00 0.00 C ATOM 103 O TYR A 96 5.534 4.395 -0.906 1.00 0.00 O ATOM 104 CB TYR A 96 3.110 5.567 0.265 1.00 0.00 C ATOM 105 CG TYR A 96 2.738 7.039 0.360 1.00 0.00 C ATOM 106 CD1 TYR A 96 3.114 7.954 -0.647 1.00 0.00 C ATOM 107 CD2 TYR A 96 2.008 7.493 1.476 1.00 0.00 C ATOM 108 CE1 TYR A 96 2.748 9.307 -0.535 1.00 0.00 C ATOM 109 CE2 TYR A 96 1.650 8.845 1.584 1.00 0.00 C ATOM 110 CZ TYR A 96 2.019 9.753 0.578 1.00 0.00 C ATOM 111 OH TYR A 96 1.669 11.066 0.682 1.00 0.00 O ATOM 0 H TYR A 96 3.210 3.010 -0.603 1.00 0.00 H new ATOM 0 HA TYR A 96 2.693 5.674 -1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.357 4.983 0.794 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.056 5.413 0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.681 7.616 -1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 96 1.723 6.797 2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 96 3.029 10.006 -1.309 1.00 0.00 H new ATOM 0 HE2 TYR A 96 1.090 9.188 2.441 1.00 0.00 H new ATOM 0 HH TYR A 96 1.167 11.206 1.512 1.00 0.00 H new ATOM 121 N SER A 97 5.018 5.557 -2.765 1.00 0.00 N ATOM 122 CA SER A 97 6.380 5.559 -3.283 1.00 0.00 C ATOM 123 C SER A 97 7.131 6.782 -2.765 1.00 0.00 C ATOM 124 O SER A 97 6.540 7.658 -2.131 1.00 0.00 O ATOM 125 CB SER A 97 6.348 5.551 -4.812 1.00 0.00 C ATOM 126 OG SER A 97 7.642 5.283 -5.311 1.00 0.00 O ATOM 0 H SER A 97 4.342 6.037 -3.359 1.00 0.00 H new ATOM 0 HA SER A 97 6.901 4.665 -2.940 1.00 0.00 H new ATOM 0 HB2 SER A 97 5.647 4.796 -5.167 1.00 0.00 H new ATOM 0 HB3 SER A 97 5.996 6.513 -5.184 1.00 0.00 H new ATOM 0 HG SER A 97 7.620 5.276 -6.291 1.00 0.00 H new ATOM 132 N TYR A 98 8.436 6.838 -3.037 1.00 0.00 N ATOM 133 CA TYR A 98 9.265 7.950 -2.612 1.00 0.00 C ATOM 134 C TYR A 98 10.599 7.904 -3.351 1.00 0.00 C ATOM 135 O TYR A 98 11.135 6.822 -3.604 1.00 0.00 O ATOM 136 CB TYR A 98 9.467 7.889 -1.083 1.00 0.00 C ATOM 137 CG TYR A 98 10.912 7.729 -0.651 1.00 0.00 C ATOM 138 CD1 TYR A 98 11.783 8.834 -0.667 1.00 0.00 C ATOM 139 CD2 TYR A 98 11.383 6.472 -0.239 1.00 0.00 C ATOM 140 CE1 TYR A 98 13.125 8.675 -0.288 1.00 0.00 C ATOM 141 CE2 TYR A 98 12.724 6.313 0.139 1.00 0.00 C ATOM 142 CZ TYR A 98 13.598 7.413 0.111 1.00 0.00 C ATOM 143 OH TYR A 98 14.902 7.258 0.473 1.00 0.00 O ATOM 0 H TYR A 98 8.938 6.116 -3.554 1.00 0.00 H new ATOM 0 HA TYR A 98 8.775 8.894 -2.853 1.00 0.00 H new ATOM 0 HB2 TYR A 98 9.066 8.800 -0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 98 8.886 7.057 -0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.419 9.804 -0.971 1.00 0.00 H new ATOM 0 HD2 TYR A 98 10.712 5.626 -0.213 1.00 0.00 H new ATOM 0 HE1 TYR A 98 13.794 9.522 -0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 98 13.085 5.345 0.452 1.00 0.00 H new ATOM 0 HH TYR A 98 15.286 6.493 -0.005 1.00 0.00 H new ATOM 153 N VAL A 99 11.131 9.086 -3.682 1.00 0.00 N ATOM 154 CA VAL A 99 12.413 9.213 -4.352 1.00 0.00 C ATOM 155 C VAL A 99 13.265 10.229 -3.595 1.00 0.00 C ATOM 156 O VAL A 99 12.783 11.308 -3.244 1.00 0.00 O ATOM 157 CB VAL A 99 12.199 9.627 -5.824 1.00 0.00 C ATOM 158 CG1 VAL A 99 11.485 10.984 -5.909 1.00 0.00 C ATOM 159 CG2 VAL A 99 13.550 9.722 -6.537 1.00 0.00 C ATOM 0 H VAL A 99 10.677 9.979 -3.489 1.00 0.00 H new ATOM 0 HA VAL A 99 12.937 8.257 -4.356 1.00 0.00 H new ATOM 0 HB VAL A 99 11.579 8.871 -6.306 1.00 0.00 H new ATOM 0 HG11 VAL A 99 11.344 11.256 -6.955 1.00 0.00 H new ATOM 0 HG12 VAL A 99 10.514 10.916 -5.418 1.00 0.00 H new ATOM 0 HG13 VAL A 99 12.089 11.745 -5.414 1.00 0.00 H new ATOM 0 HG21 VAL A 99 13.394 10.014 -7.575 1.00 0.00 H new ATOM 0 HG22 VAL A 99 14.172 10.466 -6.040 1.00 0.00 H new ATOM 0 HG23 VAL A 99 14.048 8.753 -6.504 1.00 0.00 H new ATOM 169 N ASP A 100 14.528 9.878 -3.338 1.00 0.00 N ATOM 170 CA ASP A 100 15.449 10.752 -2.631 1.00 0.00 C ATOM 171 C ASP A 100 16.127 11.677 -3.648 1.00 0.00 C ATOM 172 O ASP A 100 15.456 12.460 -4.316 1.00 0.00 O ATOM 173 CB ASP A 100 16.465 9.890 -1.866 1.00 0.00 C ATOM 174 CG ASP A 100 17.401 10.746 -1.017 1.00 0.00 C ATOM 175 OD1 ASP A 100 16.917 11.280 0.001 1.00 0.00 O ATOM 176 OD2 ASP A 100 18.587 10.847 -1.412 1.00 0.00 O ATOM 0 H ASP A 100 14.933 8.984 -3.615 1.00 0.00 H new ATOM 0 HA ASP A 100 14.926 11.374 -1.905 1.00 0.00 H new ATOM 0 HB2 ASP A 100 15.935 9.184 -1.226 1.00 0.00 H new ATOM 0 HB3 ASP A 100 17.050 9.302 -2.573 1.00 0.00 H new ATOM 181 N GLU A 101 17.452 11.581 -3.765 1.00 0.00 N ATOM 182 CA GLU A 101 18.217 12.384 -4.700 1.00 0.00 C ATOM 183 C GLU A 101 19.599 11.759 -4.870 1.00 0.00 C ATOM 184 O GLU A 101 20.133 11.724 -5.978 1.00 0.00 O ATOM 185 CB GLU A 101 18.319 13.827 -4.186 1.00 0.00 C ATOM 186 CG GLU A 101 18.749 14.753 -5.329 1.00 0.00 C ATOM 187 CD GLU A 101 18.332 16.191 -5.052 1.00 0.00 C ATOM 188 OE1 GLU A 101 19.133 16.905 -4.416 1.00 0.00 O ATOM 189 OE2 GLU A 101 17.211 16.549 -5.483 1.00 0.00 O ATOM 0 H GLU A 101 18.020 10.941 -3.210 1.00 0.00 H new ATOM 0 HA GLU A 101 17.720 12.410 -5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 101 17.358 14.150 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 101 19.039 13.882 -3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 101 19.830 14.702 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 101 18.302 14.415 -6.264 1.00 0.00 H new ATOM 196 N ASN A 102 20.175 11.253 -3.766 1.00 0.00 N ATOM 197 CA ASN A 102 21.482 10.615 -3.795 1.00 0.00 C ATOM 198 C ASN A 102 21.343 9.157 -4.246 1.00 0.00 C ATOM 199 O ASN A 102 21.906 8.257 -3.626 1.00 0.00 O ATOM 200 CB ASN A 102 22.115 10.699 -2.399 1.00 0.00 C ATOM 201 CG ASN A 102 22.309 12.150 -1.970 1.00 0.00 C ATOM 202 OD1 ASN A 102 21.676 12.610 -1.026 1.00 0.00 O ATOM 203 ND2 ASN A 102 23.190 12.870 -2.666 1.00 0.00 N ATOM 0 H ASN A 102 19.744 11.279 -2.842 1.00 0.00 H new ATOM 0 HA ASN A 102 22.128 11.128 -4.507 1.00 0.00 H new ATOM 0 HB2 ASN A 102 21.480 10.185 -1.677 1.00 0.00 H new ATOM 0 HB3 ASN A 102 23.076 10.185 -2.401 1.00 0.00 H new ATOM 0 HD21 ASN A 102 23.360 13.845 -2.420 1.00 0.00 H new ATOM 0 HD22 ASN A 102 23.694 12.445 -3.444 1.00 0.00 H new ATOM 210 N GLY A 103 20.595 8.932 -5.334 1.00 0.00 N ATOM 211 CA GLY A 103 20.399 7.601 -5.889 1.00 0.00 C ATOM 212 C GLY A 103 19.653 6.695 -4.908 1.00 0.00 C ATOM 213 O GLY A 103 20.235 5.749 -4.378 1.00 0.00 O ATOM 0 H GLY A 103 20.113 9.670 -5.848 1.00 0.00 H new ATOM 0 HA2 GLY A 103 19.838 7.672 -6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 103 21.366 7.160 -6.132 1.00 0.00 H new ATOM 217 N GLU A 104 18.362 6.976 -4.679 1.00 0.00 N ATOM 218 CA GLU A 104 17.538 6.156 -3.799 1.00 0.00 C ATOM 219 C GLU A 104 16.071 6.285 -4.208 1.00 0.00 C ATOM 220 O GLU A 104 15.583 7.391 -4.456 1.00 0.00 O ATOM 221 CB GLU A 104 17.740 6.584 -2.335 1.00 0.00 C ATOM 222 CG GLU A 104 17.865 5.346 -1.436 1.00 0.00 C ATOM 223 CD GLU A 104 16.561 4.555 -1.392 1.00 0.00 C ATOM 224 OE1 GLU A 104 15.713 4.903 -0.540 1.00 0.00 O ATOM 225 OE2 GLU A 104 16.435 3.617 -2.210 1.00 0.00 O ATOM 0 H GLU A 104 17.871 7.768 -5.095 1.00 0.00 H new ATOM 0 HA GLU A 104 17.835 5.111 -3.890 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.636 7.198 -2.248 1.00 0.00 H new ATOM 0 HB3 GLU A 104 16.900 7.197 -2.008 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.668 4.707 -1.804 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.140 5.654 -0.427 1.00 0.00 H new ATOM 232 N THR A 105 15.376 5.147 -4.278 1.00 0.00 N ATOM 233 CA THR A 105 13.969 5.094 -4.647 1.00 0.00 C ATOM 234 C THR A 105 13.379 3.822 -4.052 1.00 0.00 C ATOM 235 O THR A 105 13.875 2.728 -4.323 1.00 0.00 O ATOM 236 CB THR A 105 13.824 5.099 -6.177 1.00 0.00 C ATOM 237 OG1 THR A 105 14.598 6.142 -6.730 1.00 0.00 O ATOM 238 CG2 THR A 105 12.357 5.306 -6.557 1.00 0.00 C ATOM 0 H THR A 105 15.781 4.233 -4.078 1.00 0.00 H new ATOM 0 HA THR A 105 13.438 5.965 -4.262 1.00 0.00 H new ATOM 0 HB THR A 105 14.172 4.142 -6.567 1.00 0.00 H new ATOM 0 HG1 THR A 105 14.502 6.139 -7.705 1.00 0.00 H new ATOM 0 HG21 THR A 105 12.259 5.309 -7.643 1.00 0.00 H new ATOM 0 HG22 THR A 105 11.756 4.498 -6.141 1.00 0.00 H new ATOM 0 HG23 THR A 105 12.009 6.259 -6.159 1.00 0.00 H new ATOM 246 N LYS A 106 12.331 3.953 -3.229 1.00 0.00 N ATOM 247 CA LYS A 106 11.744 2.802 -2.563 1.00 0.00 C ATOM 248 C LYS A 106 10.336 3.132 -2.072 1.00 0.00 C ATOM 249 O LYS A 106 9.943 4.295 -2.026 1.00 0.00 O ATOM 250 CB LYS A 106 12.652 2.422 -1.379 1.00 0.00 C ATOM 251 CG LYS A 106 12.455 0.950 -0.988 1.00 0.00 C ATOM 252 CD LYS A 106 13.410 0.588 0.158 1.00 0.00 C ATOM 253 CE LYS A 106 12.675 0.640 1.505 1.00 0.00 C ATOM 254 NZ LYS A 106 12.088 1.970 1.754 1.00 0.00 N ATOM 0 H LYS A 106 11.880 4.842 -3.014 1.00 0.00 H new ATOM 0 HA LYS A 106 11.665 1.966 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 106 13.695 2.595 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 106 12.430 3.062 -0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 106 11.423 0.780 -0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 106 12.643 0.307 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 106 13.818 -0.410 -0.002 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.253 1.279 0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 106 11.888 -0.114 1.520 1.00 0.00 H new ATOM 0 HE3 LYS A 106 13.369 0.392 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 11.873 2.071 2.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 12.764 2.707 1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 11.212 2.072 1.202 1.00 0.00 H new ATOM 268 N THR A 107 9.586 2.096 -1.688 1.00 0.00 N ATOM 269 CA THR A 107 8.260 2.258 -1.123 1.00 0.00 C ATOM 270 C THR A 107 8.414 2.591 0.366 1.00 0.00 C ATOM 271 O THR A 107 9.424 2.228 0.979 1.00 0.00 O ATOM 272 CB THR A 107 7.467 0.956 -1.328 1.00 0.00 C ATOM 273 OG1 THR A 107 7.521 0.582 -2.689 1.00 0.00 O ATOM 274 CG2 THR A 107 6.002 1.150 -0.928 1.00 0.00 C ATOM 0 H THR A 107 9.888 1.125 -1.763 1.00 0.00 H new ATOM 0 HA THR A 107 7.716 3.066 -1.612 1.00 0.00 H new ATOM 0 HB THR A 107 7.909 0.179 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 107 7.017 -0.248 -2.820 1.00 0.00 H new ATOM 0 HG21 THR A 107 5.457 0.218 -1.080 1.00 0.00 H new ATOM 0 HG22 THR A 107 5.946 1.436 0.122 1.00 0.00 H new ATOM 0 HG23 THR A 107 5.558 1.934 -1.541 1.00 0.00 H new ATOM 282 N TRP A 108 7.425 3.280 0.947 1.00 0.00 N ATOM 283 CA TRP A 108 7.467 3.643 2.360 1.00 0.00 C ATOM 284 C TRP A 108 7.426 2.371 3.213 1.00 0.00 C ATOM 285 O TRP A 108 7.113 1.292 2.709 1.00 0.00 O ATOM 286 CB TRP A 108 6.269 4.539 2.705 1.00 0.00 C ATOM 287 CG TRP A 108 6.262 5.914 2.096 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.848 6.282 0.941 1.00 0.00 C ATOM 289 CD2 TRP A 108 5.614 7.126 2.596 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.616 7.608 0.671 1.00 0.00 N ATOM 291 CE2 TRP A 108 5.857 8.188 1.668 1.00 0.00 C ATOM 292 CE3 TRP A 108 4.837 7.440 3.737 1.00 0.00 C ATOM 293 CZ2 TRP A 108 5.363 9.481 1.862 1.00 0.00 C ATOM 294 CZ3 TRP A 108 4.338 8.746 3.937 1.00 0.00 C ATOM 295 CH2 TRP A 108 4.603 9.762 3.001 1.00 0.00 C ATOM 0 H TRP A 108 6.588 3.595 0.457 1.00 0.00 H new ATOM 0 HA TRP A 108 8.388 4.189 2.566 1.00 0.00 H new ATOM 0 HB2 TRP A 108 5.359 4.025 2.397 1.00 0.00 H new ATOM 0 HB3 TRP A 108 6.224 4.646 3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.424 5.621 0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.958 8.099 -0.155 1.00 0.00 H new ATOM 0 HE3 TRP A 108 4.623 6.671 4.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 5.567 10.256 1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 3.749 8.966 4.815 1.00 0.00 H new ATOM 0 HH2 TRP A 108 4.219 10.759 3.162 1.00 0.00 H new ATOM 306 N THR A 109 7.734 2.498 4.510 1.00 0.00 N ATOM 307 CA THR A 109 7.709 1.361 5.418 1.00 0.00 C ATOM 308 C THR A 109 6.271 0.867 5.568 1.00 0.00 C ATOM 309 O THR A 109 6.008 -0.330 5.459 1.00 0.00 O ATOM 310 CB THR A 109 8.297 1.774 6.772 1.00 0.00 C ATOM 311 OG1 THR A 109 9.559 2.374 6.571 1.00 0.00 O ATOM 312 CG2 THR A 109 8.458 0.544 7.670 1.00 0.00 C ATOM 0 H THR A 109 8.002 3.380 4.947 1.00 0.00 H new ATOM 0 HA THR A 109 8.314 0.547 5.018 1.00 0.00 H new ATOM 0 HB THR A 109 7.623 2.483 7.253 1.00 0.00 H new ATOM 0 HG1 THR A 109 9.936 2.640 7.435 1.00 0.00 H new ATOM 0 HG21 THR A 109 8.876 0.847 8.630 1.00 0.00 H new ATOM 0 HG22 THR A 109 7.485 0.079 7.829 1.00 0.00 H new ATOM 0 HG23 THR A 109 9.128 -0.171 7.192 1.00 0.00 H new ATOM 320 N GLY A 110 5.338 1.799 5.812 1.00 0.00 N ATOM 321 CA GLY A 110 3.928 1.471 5.958 1.00 0.00 C ATOM 322 C GLY A 110 3.659 0.865 7.332 1.00 0.00 C ATOM 323 O GLY A 110 2.991 1.479 8.161 1.00 0.00 O ATOM 0 H GLY A 110 5.546 2.793 5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 110 3.324 2.369 5.826 1.00 0.00 H new ATOM 0 HA3 GLY A 110 3.630 0.769 5.180 1.00 0.00 H new ATOM 327 N GLN A 111 4.183 -0.344 7.568 1.00 0.00 N ATOM 328 CA GLN A 111 3.996 -1.043 8.834 1.00 0.00 C ATOM 329 C GLN A 111 4.976 -0.503 9.884 1.00 0.00 C ATOM 330 O GLN A 111 5.728 -1.266 10.490 1.00 0.00 O ATOM 331 CB GLN A 111 4.184 -2.557 8.618 1.00 0.00 C ATOM 332 CG GLN A 111 5.494 -2.840 7.865 1.00 0.00 C ATOM 333 CD GLN A 111 5.893 -4.304 8.004 1.00 0.00 C ATOM 334 OE1 GLN A 111 6.917 -4.617 8.602 1.00 0.00 O ATOM 335 NE2 GLN A 111 5.080 -5.203 7.446 1.00 0.00 N ATOM 0 H GLN A 111 4.744 -0.858 6.888 1.00 0.00 H new ATOM 0 HA GLN A 111 2.985 -0.871 9.203 1.00 0.00 H new ATOM 0 HB2 GLN A 111 4.194 -3.068 9.581 1.00 0.00 H new ATOM 0 HB3 GLN A 111 3.341 -2.956 8.054 1.00 0.00 H new ATOM 0 HG2 GLN A 111 5.374 -2.590 6.811 1.00 0.00 H new ATOM 0 HG3 GLN A 111 6.288 -2.203 8.256 1.00 0.00 H new ATOM 0 HE21 GLN A 111 4.238 -4.896 6.958 1.00 0.00 H new ATOM 0 HE22 GLN A 111 5.300 -6.197 7.507 1.00 0.00 H new ATOM 344 N GLY A 112 4.957 0.817 10.097 1.00 0.00 N ATOM 345 CA GLY A 112 5.830 1.464 11.063 1.00 0.00 C ATOM 346 C GLY A 112 6.267 2.826 10.542 1.00 0.00 C ATOM 347 O GLY A 112 5.884 3.230 9.442 1.00 0.00 O ATOM 0 H GLY A 112 4.336 1.458 9.603 1.00 0.00 H new ATOM 0 HA2 GLY A 112 5.311 1.579 12.014 1.00 0.00 H new ATOM 0 HA3 GLY A 112 6.704 0.840 11.250 1.00 0.00 H new ATOM 351 N ARG A 113 7.077 3.536 11.336 1.00 0.00 N ATOM 352 CA ARG A 113 7.579 4.847 10.957 1.00 0.00 C ATOM 353 C ARG A 113 8.432 4.720 9.696 1.00 0.00 C ATOM 354 O ARG A 113 9.072 3.690 9.483 1.00 0.00 O ATOM 355 CB ARG A 113 8.398 5.425 12.119 1.00 0.00 C ATOM 356 CG ARG A 113 8.784 6.878 11.820 1.00 0.00 C ATOM 357 CD ARG A 113 9.456 7.509 13.045 1.00 0.00 C ATOM 358 NE ARG A 113 10.763 6.884 13.320 1.00 0.00 N ATOM 359 CZ ARG A 113 10.965 5.943 14.268 1.00 0.00 C ATOM 360 NH1 ARG A 113 9.940 5.455 14.984 1.00 0.00 N ATOM 361 NH2 ARG A 113 12.204 5.490 14.496 1.00 0.00 N ATOM 0 H ARG A 113 7.396 3.215 12.250 1.00 0.00 H new ATOM 0 HA ARG A 113 6.750 5.522 10.743 1.00 0.00 H new ATOM 0 HB2 ARG A 113 7.819 5.377 13.041 1.00 0.00 H new ATOM 0 HB3 ARG A 113 9.296 4.827 12.274 1.00 0.00 H new ATOM 0 HG2 ARG A 113 9.460 6.914 10.966 1.00 0.00 H new ATOM 0 HG3 ARG A 113 7.896 7.449 11.548 1.00 0.00 H new ATOM 0 HD2 ARG A 113 9.589 8.578 12.879 1.00 0.00 H new ATOM 0 HD3 ARG A 113 8.808 7.400 13.915 1.00 0.00 H new ATOM 0 HE ARG A 113 11.563 7.180 12.761 1.00 0.00 H new ATOM 0 HH11 ARG A 113 8.993 5.794 14.816 1.00 0.00 H new ATOM 0 HH12 ARG A 113 10.108 4.745 15.696 1.00 0.00 H new ATOM 0 HH21 ARG A 113 12.988 5.855 13.955 1.00 0.00 H new ATOM 0 HH22 ARG A 113 12.364 4.780 15.210 1.00 0.00 H new ATOM 375 N THR A 114 8.437 5.770 8.864 1.00 0.00 N ATOM 376 CA THR A 114 9.203 5.786 7.626 1.00 0.00 C ATOM 377 C THR A 114 10.179 6.970 7.637 1.00 0.00 C ATOM 378 O THR A 114 9.857 8.033 7.125 1.00 0.00 O ATOM 379 CB THR A 114 8.231 5.892 6.437 1.00 0.00 C ATOM 380 OG1 THR A 114 7.330 4.804 6.466 1.00 0.00 O ATOM 381 CG2 THR A 114 9.003 5.867 5.117 1.00 0.00 C ATOM 0 H THR A 114 7.910 6.626 9.036 1.00 0.00 H new ATOM 0 HA THR A 114 9.781 4.867 7.532 1.00 0.00 H new ATOM 0 HB THR A 114 7.683 6.831 6.514 1.00 0.00 H new ATOM 0 HG1 THR A 114 6.536 5.022 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 114 8.303 5.943 4.285 1.00 0.00 H new ATOM 0 HG22 THR A 114 9.697 6.707 5.085 1.00 0.00 H new ATOM 0 HG23 THR A 114 9.560 4.933 5.039 1.00 0.00 H new ATOM 389 N PRO A 115 11.381 6.798 8.221 1.00 0.00 N ATOM 390 CA PRO A 115 12.392 7.836 8.256 1.00 0.00 C ATOM 391 C PRO A 115 13.182 7.885 6.933 1.00 0.00 C ATOM 392 O PRO A 115 14.256 8.482 6.882 1.00 0.00 O ATOM 393 CB PRO A 115 13.309 7.439 9.413 1.00 0.00 C ATOM 394 CG PRO A 115 13.074 5.939 9.646 1.00 0.00 C ATOM 395 CD PRO A 115 11.792 5.579 8.887 1.00 0.00 C ATOM 0 HA PRO A 115 11.957 8.827 8.388 1.00 0.00 H new ATOM 0 HB2 PRO A 115 14.353 7.637 9.169 1.00 0.00 H new ATOM 0 HB3 PRO A 115 13.077 8.014 10.309 1.00 0.00 H new ATOM 0 HG2 PRO A 115 13.918 5.353 9.283 1.00 0.00 H new ATOM 0 HG3 PRO A 115 12.970 5.723 10.709 1.00 0.00 H new ATOM 0 HD2 PRO A 115 11.973 4.781 8.167 1.00 0.00 H new ATOM 0 HD3 PRO A 115 11.019 5.224 9.569 1.00 0.00 H new ATOM 403 N ALA A 116 12.659 7.247 5.872 1.00 0.00 N ATOM 404 CA ALA A 116 13.350 7.172 4.587 1.00 0.00 C ATOM 405 C ALA A 116 13.196 8.476 3.797 1.00 0.00 C ATOM 406 O ALA A 116 12.695 8.459 2.678 1.00 0.00 O ATOM 407 CB ALA A 116 12.792 5.987 3.796 1.00 0.00 C ATOM 0 H ALA A 116 11.755 6.776 5.886 1.00 0.00 H new ATOM 0 HA ALA A 116 14.416 7.027 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 116 13.300 5.920 2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.954 5.066 4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.724 6.129 3.633 1.00 0.00 H new ATOM 413 N VAL A 117 13.646 9.597 4.389 1.00 0.00 N ATOM 414 CA VAL A 117 13.622 10.920 3.755 1.00 0.00 C ATOM 415 C VAL A 117 12.364 11.110 2.889 1.00 0.00 C ATOM 416 O VAL A 117 12.455 11.539 1.741 1.00 0.00 O ATOM 417 CB VAL A 117 14.904 11.106 2.914 1.00 0.00 C ATOM 418 CG1 VAL A 117 15.172 12.602 2.701 1.00 0.00 C ATOM 419 CG2 VAL A 117 16.107 10.486 3.633 1.00 0.00 C ATOM 0 H VAL A 117 14.040 9.606 5.330 1.00 0.00 H new ATOM 0 HA VAL A 117 13.588 11.680 4.535 1.00 0.00 H new ATOM 0 HB VAL A 117 14.762 10.612 1.953 1.00 0.00 H new ATOM 0 HG11 VAL A 117 16.077 12.729 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 117 14.329 13.052 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 117 15.301 13.090 3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 117 17.003 10.625 3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 117 16.243 10.971 4.600 1.00 0.00 H new ATOM 0 HG23 VAL A 117 15.932 9.421 3.783 1.00 0.00 H new ATOM 429 N ILE A 118 11.189 10.791 3.444 1.00 0.00 N ATOM 430 CA ILE A 118 9.932 10.931 2.711 1.00 0.00 C ATOM 431 C ILE A 118 9.459 12.387 2.769 1.00 0.00 C ATOM 432 O ILE A 118 9.857 13.196 1.934 1.00 0.00 O ATOM 433 CB ILE A 118 8.876 9.963 3.277 1.00 0.00 C ATOM 434 CG1 ILE A 118 8.998 9.855 4.806 1.00 0.00 C ATOM 435 CG2 ILE A 118 9.084 8.579 2.662 1.00 0.00 C ATOM 436 CD1 ILE A 118 7.632 9.518 5.407 1.00 0.00 C ATOM 0 H ILE A 118 11.086 10.436 4.395 1.00 0.00 H new ATOM 0 HA ILE A 118 10.087 10.670 1.664 1.00 0.00 H new ATOM 0 HB ILE A 118 7.885 10.345 3.030 1.00 0.00 H new ATOM 0 HG12 ILE A 118 9.723 9.085 5.070 1.00 0.00 H new ATOM 0 HG13 ILE A 118 9.367 10.794 5.219 1.00 0.00 H new ATOM 0 HG21 ILE A 118 8.339 7.889 3.059 1.00 0.00 H new ATOM 0 HG22 ILE A 118 8.979 8.643 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 118 10.082 8.217 2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 118 7.720 9.442 6.491 1.00 0.00 H new ATOM 0 HD12 ILE A 118 6.920 10.304 5.155 1.00 0.00 H new ATOM 0 HD13 ILE A 118 7.281 8.568 5.004 1.00 0.00 H new ATOM 448 N LYS A 119 8.613 12.722 3.758 1.00 0.00 N ATOM 449 CA LYS A 119 8.118 14.080 3.930 1.00 0.00 C ATOM 450 C LYS A 119 9.293 15.057 4.017 1.00 0.00 C ATOM 451 O LYS A 119 9.169 16.205 3.605 1.00 0.00 O ATOM 452 CB LYS A 119 7.257 14.149 5.197 1.00 0.00 C ATOM 453 CG LYS A 119 6.654 15.553 5.340 1.00 0.00 C ATOM 454 CD LYS A 119 5.743 15.601 6.570 1.00 0.00 C ATOM 455 CE LYS A 119 5.201 17.024 6.745 1.00 0.00 C ATOM 456 NZ LYS A 119 4.352 17.126 7.946 1.00 0.00 N ATOM 0 H LYS A 119 8.262 12.060 4.449 1.00 0.00 H new ATOM 0 HA LYS A 119 7.506 14.360 3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 119 6.462 13.405 5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 119 7.862 13.912 6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 119 7.449 16.293 5.435 1.00 0.00 H new ATOM 0 HG3 LYS A 119 6.087 15.808 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 119 4.919 14.897 6.454 1.00 0.00 H new ATOM 0 HD3 LYS A 119 6.297 15.299 7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 119 6.032 17.726 6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 119 4.625 17.308 5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 3.999 18.100 8.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 3.547 16.473 7.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 4.910 16.878 8.788 1.00 0.00 H new ATOM 470 N LYS A 120 10.433 14.591 4.552 1.00 0.00 N ATOM 471 CA LYS A 120 11.627 15.412 4.677 1.00 0.00 C ATOM 472 C LYS A 120 11.944 16.068 3.329 1.00 0.00 C ATOM 473 O LYS A 120 12.078 17.279 3.252 1.00 0.00 O ATOM 474 CB LYS A 120 12.800 14.531 5.146 1.00 0.00 C ATOM 475 CG LYS A 120 13.814 15.352 5.963 1.00 0.00 C ATOM 476 CD LYS A 120 14.292 16.573 5.165 1.00 0.00 C ATOM 477 CE LYS A 120 15.611 17.099 5.744 1.00 0.00 C ATOM 478 NZ LYS A 120 16.770 16.508 5.048 1.00 0.00 N ATOM 0 H LYS A 120 10.543 13.640 4.905 1.00 0.00 H new ATOM 0 HA LYS A 120 11.463 16.200 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 120 12.422 13.707 5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 120 13.296 14.090 4.282 1.00 0.00 H new ATOM 0 HG2 LYS A 120 13.357 15.678 6.897 1.00 0.00 H new ATOM 0 HG3 LYS A 120 14.667 14.727 6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 120 14.428 16.302 4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 120 13.535 17.356 5.196 1.00 0.00 H new ATOM 0 HE2 LYS A 120 15.644 18.185 5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 120 15.664 16.866 6.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 17.636 17.012 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 16.856 15.504 5.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 16.636 16.590 4.020 1.00 0.00 H new ATOM 492 N ALA A 121 12.065 15.258 2.270 1.00 0.00 N ATOM 493 CA ALA A 121 12.392 15.759 0.940 1.00 0.00 C ATOM 494 C ALA A 121 11.380 16.820 0.496 1.00 0.00 C ATOM 495 O ALA A 121 11.764 17.858 -0.042 1.00 0.00 O ATOM 496 CB ALA A 121 12.412 14.591 -0.047 1.00 0.00 C ATOM 0 H ALA A 121 11.939 14.247 2.315 1.00 0.00 H new ATOM 0 HA ALA A 121 13.376 16.227 0.966 1.00 0.00 H new ATOM 0 HB1 ALA A 121 12.656 14.960 -1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 121 13.162 13.864 0.264 1.00 0.00 H new ATOM 0 HB3 ALA A 121 11.432 14.115 -0.067 1.00 0.00 H new ATOM 502 N MET A 122 10.089 16.555 0.720 1.00 0.00 N ATOM 503 CA MET A 122 9.030 17.474 0.326 1.00 0.00 C ATOM 504 C MET A 122 9.194 18.817 1.049 1.00 0.00 C ATOM 505 O MET A 122 9.182 19.870 0.418 1.00 0.00 O ATOM 506 CB MET A 122 7.671 16.830 0.643 1.00 0.00 C ATOM 507 CG MET A 122 6.535 17.616 -0.026 1.00 0.00 C ATOM 508 SD MET A 122 6.055 19.142 0.831 1.00 0.00 S ATOM 509 CE MET A 122 5.344 18.438 2.339 1.00 0.00 C ATOM 0 H MET A 122 9.756 15.705 1.175 1.00 0.00 H new ATOM 0 HA MET A 122 9.087 17.671 -0.745 1.00 0.00 H new ATOM 0 HB2 MET A 122 7.661 15.797 0.294 1.00 0.00 H new ATOM 0 HB3 MET A 122 7.517 16.804 1.722 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.836 17.867 -1.043 1.00 0.00 H new ATOM 0 HG3 MET A 122 5.661 16.969 -0.103 1.00 0.00 H new ATOM 0 HE1 MET A 122 4.706 19.179 2.821 1.00 0.00 H new ATOM 0 HE2 MET A 122 4.752 17.559 2.086 1.00 0.00 H new ATOM 0 HE3 MET A 122 6.146 18.152 3.020 1.00 0.00 H new ATOM 519 N ASP A 123 9.341 18.774 2.372 1.00 0.00 N ATOM 520 CA ASP A 123 9.473 19.977 3.180 1.00 0.00 C ATOM 521 C ASP A 123 10.805 20.686 2.896 1.00 0.00 C ATOM 522 O ASP A 123 10.891 21.908 2.992 1.00 0.00 O ATOM 523 CB ASP A 123 9.376 19.581 4.656 1.00 0.00 C ATOM 524 CG ASP A 123 9.398 20.807 5.559 1.00 0.00 C ATOM 525 OD1 ASP A 123 8.334 21.456 5.658 1.00 0.00 O ATOM 526 OD2 ASP A 123 10.475 21.069 6.134 1.00 0.00 O ATOM 0 H ASP A 123 9.371 17.907 2.908 1.00 0.00 H new ATOM 0 HA ASP A 123 8.674 20.675 2.930 1.00 0.00 H new ATOM 0 HB2 ASP A 123 8.458 19.019 4.825 1.00 0.00 H new ATOM 0 HB3 ASP A 123 10.205 18.922 4.913 1.00 0.00 H new ATOM 531 N GLU A 124 11.842 19.911 2.559 1.00 0.00 N ATOM 532 CA GLU A 124 13.177 20.444 2.329 1.00 0.00 C ATOM 533 C GLU A 124 13.272 21.152 0.973 1.00 0.00 C ATOM 534 O GLU A 124 13.441 22.370 0.932 1.00 0.00 O ATOM 535 CB GLU A 124 14.185 19.292 2.429 1.00 0.00 C ATOM 536 CG GLU A 124 15.617 19.821 2.342 1.00 0.00 C ATOM 537 CD GLU A 124 16.600 18.796 2.896 1.00 0.00 C ATOM 538 OE1 GLU A 124 16.430 17.602 2.561 1.00 0.00 O ATOM 539 OE2 GLU A 124 17.500 19.216 3.652 1.00 0.00 O ATOM 0 H GLU A 124 11.773 18.900 2.440 1.00 0.00 H new ATOM 0 HA GLU A 124 13.404 21.194 3.087 1.00 0.00 H new ATOM 0 HB2 GLU A 124 14.045 18.760 3.370 1.00 0.00 H new ATOM 0 HB3 GLU A 124 14.007 18.575 1.627 1.00 0.00 H new ATOM 0 HG2 GLU A 124 15.865 20.048 1.305 1.00 0.00 H new ATOM 0 HG3 GLU A 124 15.701 20.753 2.901 1.00 0.00 H new ATOM 546 N GLN A 125 13.180 20.394 -0.136 1.00 0.00 N ATOM 547 CA GLN A 125 13.322 20.965 -1.477 1.00 0.00 C ATOM 548 C GLN A 125 11.978 21.013 -2.209 1.00 0.00 C ATOM 549 O GLN A 125 11.765 21.896 -3.038 1.00 0.00 O ATOM 550 CB GLN A 125 14.362 20.157 -2.272 1.00 0.00 C ATOM 551 CG GLN A 125 13.788 18.798 -2.693 1.00 0.00 C ATOM 552 CD GLN A 125 14.865 17.911 -3.307 1.00 0.00 C ATOM 553 OE1 GLN A 125 15.010 16.753 -2.923 1.00 0.00 O ATOM 554 NE2 GLN A 125 15.618 18.447 -4.266 1.00 0.00 N ATOM 0 H GLN A 125 13.008 19.389 -0.124 1.00 0.00 H new ATOM 0 HA GLN A 125 13.670 21.994 -1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 125 14.667 20.718 -3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 125 15.255 20.008 -1.665 1.00 0.00 H new ATOM 0 HG2 GLN A 125 13.353 18.300 -1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 125 12.983 18.947 -3.412 1.00 0.00 H new ATOM 0 HE21 GLN A 125 15.464 19.413 -4.555 1.00 0.00 H new ATOM 0 HE22 GLN A 125 16.348 17.891 -4.711 1.00 0.00 H new ATOM 563 N GLY A 126 11.073 20.071 -1.913 1.00 0.00 N ATOM 564 CA GLY A 126 9.769 20.030 -2.563 1.00 0.00 C ATOM 565 C GLY A 126 9.866 19.295 -3.894 1.00 0.00 C ATOM 566 O GLY A 126 9.849 19.919 -4.953 1.00 0.00 O ATOM 0 H GLY A 126 11.225 19.331 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 126 9.048 19.531 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 126 9.404 21.044 -2.725 1.00 0.00 H new ATOM 570 N LYS A 127 9.962 17.961 -3.838 1.00 0.00 N ATOM 571 CA LYS A 127 10.036 17.143 -5.037 1.00 0.00 C ATOM 572 C LYS A 127 8.639 16.983 -5.638 1.00 0.00 C ATOM 573 O LYS A 127 7.646 17.381 -5.027 1.00 0.00 O ATOM 574 CB LYS A 127 10.625 15.771 -4.692 1.00 0.00 C ATOM 575 CG LYS A 127 11.978 15.936 -3.991 1.00 0.00 C ATOM 576 CD LYS A 127 12.784 14.638 -4.124 1.00 0.00 C ATOM 577 CE LYS A 127 13.615 14.670 -5.415 1.00 0.00 C ATOM 578 NZ LYS A 127 15.019 15.007 -5.125 1.00 0.00 N ATOM 0 H LYS A 127 9.990 17.431 -2.967 1.00 0.00 H new ATOM 0 HA LYS A 127 10.682 17.629 -5.768 1.00 0.00 H new ATOM 0 HB2 LYS A 127 9.937 15.224 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 127 10.748 15.181 -5.600 1.00 0.00 H new ATOM 0 HG2 LYS A 127 12.530 16.766 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 127 11.828 16.177 -2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 127 13.440 14.517 -3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 127 12.111 13.781 -4.135 1.00 0.00 H new ATOM 0 HE2 LYS A 127 13.564 13.700 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 127 13.196 15.402 -6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 15.416 15.552 -5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 15.067 15.575 -4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 15.567 14.132 -4.998 1.00 0.00 H new ATOM 592 N SER A 128 8.565 16.395 -6.837 1.00 0.00 N ATOM 593 CA SER A 128 7.298 16.171 -7.507 1.00 0.00 C ATOM 594 C SER A 128 6.538 15.058 -6.791 1.00 0.00 C ATOM 595 O SER A 128 6.916 13.890 -6.885 1.00 0.00 O ATOM 596 CB SER A 128 7.562 15.795 -8.967 1.00 0.00 C ATOM 597 OG SER A 128 8.516 14.754 -9.023 1.00 0.00 O ATOM 0 H SER A 128 9.378 16.067 -7.359 1.00 0.00 H new ATOM 0 HA SER A 128 6.693 17.077 -7.482 1.00 0.00 H new ATOM 0 HB2 SER A 128 6.635 15.478 -9.445 1.00 0.00 H new ATOM 0 HB3 SER A 128 7.924 16.664 -9.517 1.00 0.00 H new ATOM 0 HG SER A 128 8.331 14.102 -8.315 1.00 0.00 H new ATOM 603 N LEU A 129 5.464 15.423 -6.076 1.00 0.00 N ATOM 604 CA LEU A 129 4.654 14.455 -5.343 1.00 0.00 C ATOM 605 C LEU A 129 4.051 13.411 -6.292 1.00 0.00 C ATOM 606 O LEU A 129 3.557 12.387 -5.836 1.00 0.00 O ATOM 607 CB LEU A 129 3.565 15.180 -4.530 1.00 0.00 C ATOM 608 CG LEU A 129 2.399 15.660 -5.420 1.00 0.00 C ATOM 609 CD1 LEU A 129 1.283 16.201 -4.522 1.00 0.00 C ATOM 610 CD2 LEU A 129 2.859 16.774 -6.369 1.00 0.00 C ATOM 0 H LEU A 129 5.140 16.387 -5.993 1.00 0.00 H new ATOM 0 HA LEU A 129 5.297 13.920 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 129 3.181 14.510 -3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 129 4.005 16.035 -4.017 1.00 0.00 H new ATOM 0 HG LEU A 129 2.042 14.820 -6.015 1.00 0.00 H new ATOM 0 HD11 LEU A 129 0.453 16.544 -5.140 1.00 0.00 H new ATOM 0 HD12 LEU A 129 0.937 15.411 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 129 1.663 17.034 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 129 2.020 17.096 -6.986 1.00 0.00 H new ATOM 0 HD22 LEU A 129 3.227 17.619 -5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 129 3.658 16.400 -7.009 1.00 0.00 H new ATOM 622 N ASP A 130 4.098 13.667 -7.607 1.00 0.00 N ATOM 623 CA ASP A 130 3.597 12.727 -8.597 1.00 0.00 C ATOM 624 C ASP A 130 4.365 11.412 -8.485 1.00 0.00 C ATOM 625 O ASP A 130 3.778 10.340 -8.620 1.00 0.00 O ATOM 626 CB ASP A 130 3.751 13.336 -9.992 1.00 0.00 C ATOM 627 CG ASP A 130 3.128 14.726 -10.043 1.00 0.00 C ATOM 628 OD1 ASP A 130 3.873 15.688 -9.750 1.00 0.00 O ATOM 629 OD2 ASP A 130 1.923 14.799 -10.367 1.00 0.00 O ATOM 0 H ASP A 130 4.482 14.525 -8.003 1.00 0.00 H new ATOM 0 HA ASP A 130 2.541 12.523 -8.421 1.00 0.00 H new ATOM 0 HB2 ASP A 130 4.807 13.395 -10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 130 3.275 12.691 -10.731 1.00 0.00 H new ATOM 634 N ASP A 131 5.680 11.496 -8.222 1.00 0.00 N ATOM 635 CA ASP A 131 6.506 10.310 -8.040 1.00 0.00 C ATOM 636 C ASP A 131 6.015 9.548 -6.810 1.00 0.00 C ATOM 637 O ASP A 131 5.962 8.321 -6.813 1.00 0.00 O ATOM 638 CB ASP A 131 7.969 10.729 -7.867 1.00 0.00 C ATOM 639 CG ASP A 131 8.841 9.527 -7.519 1.00 0.00 C ATOM 640 OD1 ASP A 131 8.911 9.208 -6.311 1.00 0.00 O ATOM 641 OD2 ASP A 131 9.421 8.952 -8.464 1.00 0.00 O ATOM 0 H ASP A 131 6.186 12.377 -8.132 1.00 0.00 H new ATOM 0 HA ASP A 131 6.432 9.662 -8.913 1.00 0.00 H new ATOM 0 HB2 ASP A 131 8.330 11.192 -8.785 1.00 0.00 H new ATOM 0 HB3 ASP A 131 8.046 11.479 -7.080 1.00 0.00 H new ATOM 646 N PHE A 132 5.644 10.298 -5.765 1.00 0.00 N ATOM 647 CA PHE A 132 5.136 9.730 -4.527 1.00 0.00 C ATOM 648 C PHE A 132 3.666 9.305 -4.713 1.00 0.00 C ATOM 649 O PHE A 132 3.077 8.731 -3.803 1.00 0.00 O ATOM 650 CB PHE A 132 5.243 10.778 -3.403 1.00 0.00 C ATOM 651 CG PHE A 132 6.664 11.196 -3.042 1.00 0.00 C ATOM 652 CD1 PHE A 132 7.453 11.926 -3.954 1.00 0.00 C ATOM 653 CD2 PHE A 132 7.184 10.878 -1.772 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.755 12.322 -3.601 1.00 0.00 C ATOM 655 CE2 PHE A 132 8.484 11.282 -1.420 1.00 0.00 C ATOM 656 CZ PHE A 132 9.270 12.001 -2.335 1.00 0.00 C ATOM 0 H PHE A 132 5.691 11.317 -5.762 1.00 0.00 H new ATOM 0 HA PHE A 132 5.726 8.853 -4.259 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.684 11.665 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 132 4.760 10.381 -2.510 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.057 12.182 -4.926 1.00 0.00 H new ATOM 0 HD2 PHE A 132 6.583 10.323 -1.067 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.360 12.874 -4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 132 8.879 11.039 -0.444 1.00 0.00 H new ATOM 0 HZ PHE A 132 10.270 12.307 -2.065 1.00 0.00 H new ATOM 666 N LEU A 133 3.099 9.606 -5.904 1.00 0.00 N ATOM 667 CA LEU A 133 1.708 9.319 -6.269 1.00 0.00 C ATOM 668 C LEU A 133 0.733 9.629 -5.117 1.00 0.00 C ATOM 669 O LEU A 133 0.992 10.524 -4.314 1.00 0.00 O ATOM 670 CB LEU A 133 1.565 7.888 -6.841 1.00 0.00 C ATOM 671 CG LEU A 133 1.748 6.801 -5.768 1.00 0.00 C ATOM 672 CD1 LEU A 133 0.687 5.713 -5.958 1.00 0.00 C ATOM 673 CD2 LEU A 133 3.135 6.170 -5.901 1.00 0.00 C ATOM 0 H LEU A 133 3.617 10.067 -6.652 1.00 0.00 H new ATOM 0 HA LEU A 133 1.421 9.996 -7.074 1.00 0.00 H new ATOM 0 HB2 LEU A 133 0.581 7.780 -7.298 1.00 0.00 H new ATOM 0 HB3 LEU A 133 2.302 7.741 -7.631 1.00 0.00 H new ATOM 0 HG LEU A 133 1.645 7.253 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 133 0.816 4.942 -5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 133 -0.306 6.153 -5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 133 0.795 5.269 -6.947 1.00 0.00 H new ATOM 0 HD21 LEU A 133 3.259 5.401 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 133 3.237 5.722 -6.889 1.00 0.00 H new ATOM 0 HD23 LEU A 133 3.898 6.937 -5.770 1.00 0.00 H new ATOM 685 N ILE A 134 -0.403 8.912 -5.066 1.00 0.00 N ATOM 686 CA ILE A 134 -1.464 9.178 -4.094 1.00 0.00 C ATOM 687 C ILE A 134 -1.891 10.642 -4.241 1.00 0.00 C ATOM 688 O ILE A 134 -1.649 11.464 -3.360 1.00 0.00 O ATOM 689 CB ILE A 134 -1.011 8.860 -2.653 1.00 0.00 C ATOM 690 CG1 ILE A 134 -0.414 7.442 -2.594 1.00 0.00 C ATOM 691 CG2 ILE A 134 -2.226 8.947 -1.713 1.00 0.00 C ATOM 692 CD1 ILE A 134 -0.339 6.955 -1.146 1.00 0.00 C ATOM 0 H ILE A 134 -0.606 8.136 -5.697 1.00 0.00 H new ATOM 0 HA ILE A 134 -2.314 8.526 -4.293 1.00 0.00 H new ATOM 0 HB ILE A 134 -0.252 9.578 -2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 134 -1.025 6.758 -3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 134 0.582 7.441 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 134 -1.914 8.723 -0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 134 -2.645 9.952 -1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 134 -2.981 8.227 -2.027 1.00 0.00 H new ATOM 0 HD11 ILE A 134 0.085 5.951 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 134 0.292 7.630 -0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 134 -1.340 6.936 -0.716 1.00 0.00 H new ATOM 704 N LYS A 135 -2.523 10.958 -5.378 1.00 0.00 N ATOM 705 CA LYS A 135 -2.967 12.311 -5.667 1.00 0.00 C ATOM 706 C LYS A 135 -4.284 12.579 -4.937 1.00 0.00 C ATOM 707 O LYS A 135 -5.338 12.678 -5.564 1.00 0.00 O ATOM 708 CB LYS A 135 -3.128 12.488 -7.190 1.00 0.00 C ATOM 709 CG LYS A 135 -1.896 11.950 -7.951 1.00 0.00 C ATOM 710 CD LYS A 135 -0.600 12.655 -7.512 1.00 0.00 C ATOM 711 CE LYS A 135 -0.621 14.134 -7.928 1.00 0.00 C ATOM 712 NZ LYS A 135 -1.068 15.000 -6.821 1.00 0.00 N ATOM 0 H LYS A 135 -2.736 10.283 -6.113 1.00 0.00 H new ATOM 0 HA LYS A 135 -2.227 13.030 -5.317 1.00 0.00 H new ATOM 0 HB2 LYS A 135 -4.023 11.965 -7.526 1.00 0.00 H new ATOM 0 HB3 LYS A 135 -3.269 13.543 -7.423 1.00 0.00 H new ATOM 0 HG2 LYS A 135 -1.802 10.878 -7.779 1.00 0.00 H new ATOM 0 HG3 LYS A 135 -2.041 12.090 -9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 135 -0.486 12.577 -6.431 1.00 0.00 H new ATOM 0 HD3 LYS A 135 0.260 12.158 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 135 0.376 14.437 -8.249 1.00 0.00 H new ATOM 0 HE3 LYS A 135 -1.284 14.263 -8.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 -0.594 15.923 -6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 -2.098 15.134 -6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 -0.828 14.554 -5.913 1.00 0.00 H new ATOM 726 N GLN A 136 -4.211 12.693 -3.607 1.00 0.00 N ATOM 727 CA GLN A 136 -5.377 12.943 -2.777 1.00 0.00 C ATOM 728 C GLN A 136 -4.973 13.826 -1.599 1.00 0.00 C ATOM 729 O GLN A 136 -3.838 13.635 -1.110 1.00 0.00 O ATOM 730 CB GLN A 136 -5.940 11.604 -2.289 1.00 0.00 C ATOM 731 CG GLN A 136 -7.238 11.834 -1.508 1.00 0.00 C ATOM 732 CD GLN A 136 -7.843 10.512 -1.041 1.00 0.00 C ATOM 733 OE1 GLN A 136 -7.311 9.441 -1.326 1.00 0.00 O ATOM 734 NE2 GLN A 136 -8.961 10.589 -0.319 1.00 0.00 N ATOM 735 OXT GLN A 136 -5.755 14.754 -1.295 1.00 0.00 O ATOM 0 H GLN A 136 -3.339 12.613 -3.083 1.00 0.00 H new ATOM 0 HA GLN A 136 -6.148 13.458 -3.349 1.00 0.00 H new ATOM 0 HB2 GLN A 136 -6.129 10.948 -3.139 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -5.209 11.102 -1.655 1.00 0.00 H new ATOM 0 HG2 GLN A 136 -7.039 12.471 -0.646 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -7.955 12.363 -2.136 1.00 0.00 H new ATOM 0 HE21 GLN A 136 -9.369 11.499 -0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 136 -9.409 9.738 0.020 1.00 0.00 H new TER 744 GLN A 136