USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 446 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -113:sc=-0.00452 (180deg=-0.109) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot -143:sc= 0.731 USER MOD Single : A 19 GLN : amide:sc=-0.00503 K(o=-0.005,f=-0.53) USER MOD Single : A 20 ASN : amide:sc= -1.3 K(o=-1.3,f=-4.1!) USER MOD Single : A 35 MET CE :methyl -165:sc= -1.91 (180deg=-2.15) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 37 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.54!) USER MOD Single : A 38 CYS SG : rot 74:sc= -0.733 USER MOD Single : A 47 SER OG : rot 180:sc= -0.227 USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 59 ASN : amide:sc= -5.86! C(o=-5.9!,f=-5!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -10.048 -4.896 5.542 1.00 0.00 N ATOM 60 CA GLY A 7 -8.892 -4.677 4.692 1.00 0.00 C ATOM 61 C GLY A 7 -7.933 -5.851 4.705 1.00 0.00 C ATOM 62 O GLY A 7 -7.739 -6.493 5.737 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.225 -4.495 3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.368 -3.780 5.021 1.00 0.00 H new ATOM 66 N THR A 8 -7.331 -6.135 3.554 1.00 0.00 N ATOM 67 CA THR A 8 -6.390 -7.241 3.435 1.00 0.00 C ATOM 68 C THR A 8 -4.978 -6.803 3.809 1.00 0.00 C ATOM 69 O THR A 8 -4.526 -5.714 3.455 1.00 0.00 O ATOM 70 CB THR A 8 -6.375 -7.816 2.007 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.669 -8.334 1.675 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.334 -8.918 1.878 1.00 0.00 C ATOM 0 H THR A 8 -7.479 -5.613 2.690 1.00 0.00 H new ATOM 0 HA THR A 8 -6.723 -8.015 4.126 1.00 0.00 H new ATOM 0 HB THR A 8 -6.117 -7.012 1.317 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.653 -8.697 0.765 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.342 -9.309 0.861 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.347 -8.514 2.104 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.566 -9.721 2.577 1.00 0.00 H new ATOM 80 N PRO A 9 -4.263 -7.670 4.541 1.00 0.00 N ATOM 81 CA PRO A 9 -2.891 -7.395 4.977 1.00 0.00 C ATOM 82 C PRO A 9 -1.901 -7.406 3.817 1.00 0.00 C ATOM 83 O PRO A 9 -2.035 -8.195 2.881 1.00 0.00 O ATOM 84 CB PRO A 9 -2.591 -8.540 5.948 1.00 0.00 C ATOM 85 CG PRO A 9 -3.492 -9.646 5.519 1.00 0.00 C ATOM 86 CD PRO A 9 -4.739 -8.986 4.999 1.00 0.00 C ATOM 0 HA PRO A 9 -2.795 -6.405 5.422 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.544 -8.839 5.896 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.788 -8.246 6.979 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.022 -10.255 4.747 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.720 -10.309 6.353 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.186 -9.557 4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.497 -8.891 5.776 1.00 0.00 H new ATOM 94 N TYR A 10 -0.906 -6.528 3.886 1.00 0.00 N ATOM 95 CA TYR A 10 0.106 -6.436 2.840 1.00 0.00 C ATOM 96 C TYR A 10 1.476 -6.126 3.435 1.00 0.00 C ATOM 97 O TYR A 10 1.603 -5.871 4.632 1.00 0.00 O ATOM 98 CB TYR A 10 -0.277 -5.359 1.824 1.00 0.00 C ATOM 99 CG TYR A 10 -1.176 -5.863 0.718 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.527 -6.096 0.945 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.674 -6.108 -0.555 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.352 -6.557 -0.063 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.492 -6.567 -1.569 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.830 -6.791 -1.318 1.00 0.00 C ATOM 105 OH TYR A 10 -3.647 -7.250 -2.325 1.00 0.00 O ATOM 0 H TYR A 10 -0.779 -5.870 4.655 1.00 0.00 H new ATOM 0 HA TYR A 10 0.159 -7.400 2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.778 -4.542 2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.631 -4.947 1.384 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.939 -5.914 1.926 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.373 -5.937 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.400 -6.733 0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.086 -6.750 -2.553 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.123 -7.362 -3.146 1.00 0.00 H new ATOM 115 N ARG A 11 2.500 -6.151 2.588 1.00 0.00 N ATOM 116 CA ARG A 11 3.862 -5.873 3.028 1.00 0.00 C ATOM 117 C ARG A 11 4.637 -5.115 1.954 1.00 0.00 C ATOM 118 O ARG A 11 4.679 -5.529 0.796 1.00 0.00 O ATOM 119 CB ARG A 11 4.587 -7.177 3.369 1.00 0.00 C ATOM 120 CG ARG A 11 6.102 -7.056 3.346 1.00 0.00 C ATOM 121 CD ARG A 11 6.766 -8.253 4.007 1.00 0.00 C ATOM 122 NE ARG A 11 6.978 -9.350 3.066 1.00 0.00 N ATOM 123 CZ ARG A 11 7.601 -10.480 3.382 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.071 -10.661 4.609 1.00 0.00 N ATOM 125 NH2 ARG A 11 7.755 -11.432 2.471 1.00 0.00 N ATOM 0 H ARG A 11 2.412 -6.361 1.594 1.00 0.00 H new ATOM 0 HA ARG A 11 3.808 -5.250 3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.273 -7.510 4.358 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.282 -7.948 2.662 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.446 -6.971 2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.403 -6.142 3.859 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.723 -7.949 4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.147 -8.600 4.835 1.00 0.00 H new ATOM 0 HE ARG A 11 6.628 -9.242 2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.954 -9.932 5.313 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.549 -11.530 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.395 -11.297 1.526 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.234 -12.299 2.715 1.00 0.00 H new ATOM 139 N ALA A 12 5.247 -4.001 2.346 1.00 0.00 N ATOM 140 CA ALA A 12 6.020 -3.186 1.418 1.00 0.00 C ATOM 141 C ALA A 12 7.327 -3.875 1.040 1.00 0.00 C ATOM 142 O ALA A 12 8.213 -4.048 1.876 1.00 0.00 O ATOM 143 CB ALA A 12 6.299 -1.818 2.023 1.00 0.00 C ATOM 0 H ALA A 12 5.220 -3.643 3.301 1.00 0.00 H new ATOM 0 HA ALA A 12 5.431 -3.057 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.877 -1.220 1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.356 -1.316 2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.864 -1.937 2.947 1.00 0.00 H new ATOM 149 N MET A 13 7.440 -4.267 -0.225 1.00 0.00 N ATOM 150 CA MET A 13 8.639 -4.937 -0.713 1.00 0.00 C ATOM 151 C MET A 13 9.770 -3.936 -0.933 1.00 0.00 C ATOM 152 O MET A 13 10.947 -4.291 -0.869 1.00 0.00 O ATOM 153 CB MET A 13 8.340 -5.680 -2.017 1.00 0.00 C ATOM 154 CG MET A 13 7.147 -6.617 -1.921 1.00 0.00 C ATOM 155 SD MET A 13 7.205 -7.941 -3.144 1.00 0.00 S ATOM 156 CE MET A 13 6.548 -7.101 -4.583 1.00 0.00 C ATOM 0 H MET A 13 6.716 -4.132 -0.930 1.00 0.00 H new ATOM 0 HA MET A 13 8.955 -5.656 0.042 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.157 -4.952 -2.807 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.220 -6.253 -2.309 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.110 -7.052 -0.922 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.229 -6.045 -2.054 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.582 -7.531 -4.846 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.425 -6.041 -4.361 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.237 -7.219 -5.419 1.00 0.00 H new ATOM 166 N TYR A 14 9.404 -2.686 -1.193 1.00 0.00 N ATOM 167 CA TYR A 14 10.388 -1.635 -1.425 1.00 0.00 C ATOM 168 C TYR A 14 9.912 -0.306 -0.847 1.00 0.00 C ATOM 169 O TYR A 14 8.784 0.122 -1.094 1.00 0.00 O ATOM 170 CB TYR A 14 10.660 -1.484 -2.922 1.00 0.00 C ATOM 171 CG TYR A 14 10.591 -2.788 -3.685 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.492 -3.814 -3.428 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.626 -2.993 -4.663 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.433 -5.007 -4.122 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.558 -4.183 -5.361 1.00 0.00 C ATOM 176 CZ TYR A 14 10.464 -5.187 -5.087 1.00 0.00 C ATOM 177 OH TYR A 14 10.401 -6.373 -5.782 1.00 0.00 O ATOM 0 H TYR A 14 8.434 -2.376 -1.248 1.00 0.00 H new ATOM 0 HA TYR A 14 11.312 -1.920 -0.921 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.937 -0.786 -3.345 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.647 -1.043 -3.061 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.252 -3.676 -2.673 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.917 -2.208 -4.881 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.141 -5.794 -3.910 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.800 -4.327 -6.117 1.00 0.00 H new ATOM 0 HH TYR A 14 9.661 -6.337 -6.424 1.00 0.00 H new ATOM 187 N GLN A 15 10.780 0.342 -0.077 1.00 0.00 N ATOM 188 CA GLN A 15 10.449 1.623 0.537 1.00 0.00 C ATOM 189 C GLN A 15 9.931 2.609 -0.506 1.00 0.00 C ATOM 190 O GLN A 15 10.343 2.574 -1.666 1.00 0.00 O ATOM 191 CB GLN A 15 11.674 2.206 1.243 1.00 0.00 C ATOM 192 CG GLN A 15 11.385 3.492 2.000 1.00 0.00 C ATOM 193 CD GLN A 15 12.609 4.376 2.138 1.00 0.00 C ATOM 194 OE1 GLN A 15 13.658 3.935 2.606 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.480 5.633 1.729 1.00 0.00 N ATOM 0 H GLN A 15 11.717 0.001 0.137 1.00 0.00 H new ATOM 0 HA GLN A 15 9.662 1.453 1.272 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.069 1.466 1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.453 2.396 0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.599 4.044 1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.004 3.248 2.992 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.591 5.956 1.347 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.270 6.275 1.797 1.00 0.00 H new ATOM 204 N TYR A 16 9.026 3.485 -0.086 1.00 0.00 N ATOM 205 CA TYR A 16 8.450 4.479 -0.984 1.00 0.00 C ATOM 206 C TYR A 16 8.496 5.870 -0.359 1.00 0.00 C ATOM 207 O TYR A 16 8.383 6.021 0.858 1.00 0.00 O ATOM 208 CB TYR A 16 7.006 4.110 -1.327 1.00 0.00 C ATOM 209 CG TYR A 16 6.358 5.055 -2.314 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.731 5.056 -3.652 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.371 5.945 -1.908 1.00 0.00 C ATOM 212 CE1 TYR A 16 6.142 5.918 -4.557 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.776 6.810 -2.806 1.00 0.00 C ATOM 214 CZ TYR A 16 5.165 6.792 -4.130 1.00 0.00 C ATOM 215 OH TYR A 16 4.575 7.651 -5.028 1.00 0.00 O ATOM 0 H TYR A 16 8.675 3.527 0.871 1.00 0.00 H new ATOM 0 HA TYR A 16 9.043 4.492 -1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.985 3.100 -1.736 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.416 4.095 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.494 4.371 -3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.064 5.961 -0.873 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.445 5.907 -5.593 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.011 7.496 -2.474 1.00 0.00 H new ATOM 0 HH TYR A 16 4.402 8.512 -4.592 1.00 0.00 H new ATOM 225 N ARG A 17 8.664 6.884 -1.201 1.00 0.00 N ATOM 226 CA ARG A 17 8.727 8.264 -0.734 1.00 0.00 C ATOM 227 C ARG A 17 7.603 9.096 -1.344 1.00 0.00 C ATOM 228 O ARG A 17 7.719 9.624 -2.451 1.00 0.00 O ATOM 229 CB ARG A 17 10.082 8.882 -1.082 1.00 0.00 C ATOM 230 CG ARG A 17 11.171 8.574 -0.068 1.00 0.00 C ATOM 231 CD ARG A 17 12.182 9.706 0.025 1.00 0.00 C ATOM 232 NE ARG A 17 11.809 10.692 1.035 1.00 0.00 N ATOM 233 CZ ARG A 17 11.814 10.445 2.341 1.00 0.00 C ATOM 234 NH1 ARG A 17 12.170 9.250 2.791 1.00 0.00 N ATOM 235 NH2 ARG A 17 11.461 11.394 3.198 1.00 0.00 N ATOM 0 H ARG A 17 8.759 6.776 -2.211 1.00 0.00 H new ATOM 0 HA ARG A 17 8.606 8.260 0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.396 8.520 -2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.968 9.963 -1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.721 8.405 0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.680 7.652 -0.348 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.164 9.296 0.264 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.268 10.196 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 17 11.529 11.621 0.721 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.441 8.518 2.135 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.173 9.063 3.794 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.185 12.314 2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.465 11.204 4.200 1.00 0.00 H new ATOM 249 N PRO A 18 6.489 9.218 -0.608 1.00 0.00 N ATOM 250 CA PRO A 18 5.323 9.985 -1.057 1.00 0.00 C ATOM 251 C PRO A 18 5.590 11.486 -1.078 1.00 0.00 C ATOM 252 O PRO A 18 5.979 12.070 -0.067 1.00 0.00 O ATOM 253 CB PRO A 18 4.253 9.647 -0.015 1.00 0.00 C ATOM 254 CG PRO A 18 5.019 9.274 1.207 1.00 0.00 C ATOM 255 CD PRO A 18 6.281 8.616 0.720 1.00 0.00 C ATOM 0 HA PRO A 18 5.038 9.732 -2.078 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.599 10.499 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.619 8.826 -0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.245 10.154 1.810 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.443 8.596 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.120 8.814 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.171 7.533 0.658 1.00 0.00 H new ATOM 263 N GLN A 19 5.378 12.104 -2.236 1.00 0.00 N ATOM 264 CA GLN A 19 5.596 13.537 -2.387 1.00 0.00 C ATOM 265 C GLN A 19 4.270 14.290 -2.416 1.00 0.00 C ATOM 266 O GLN A 19 4.205 15.436 -2.858 1.00 0.00 O ATOM 267 CB GLN A 19 6.385 13.822 -3.666 1.00 0.00 C ATOM 268 CG GLN A 19 5.686 13.348 -4.931 1.00 0.00 C ATOM 269 CD GLN A 19 6.660 12.972 -6.030 1.00 0.00 C ATOM 270 OE1 GLN A 19 7.792 13.455 -6.064 1.00 0.00 O ATOM 271 NE2 GLN A 19 6.224 12.105 -6.936 1.00 0.00 N ATOM 0 H GLN A 19 5.056 11.635 -3.082 1.00 0.00 H new ATOM 0 HA GLN A 19 6.171 13.884 -1.528 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.565 14.894 -3.740 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.360 13.339 -3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.060 12.487 -4.695 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.023 14.134 -5.292 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.278 11.730 -6.869 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.835 11.814 -7.699 1.00 0.00 H new ATOM 280 N ASN A 20 3.214 13.637 -1.942 1.00 0.00 N ATOM 281 CA ASN A 20 1.889 14.244 -1.914 1.00 0.00 C ATOM 282 C ASN A 20 1.207 14.001 -0.571 1.00 0.00 C ATOM 283 O ASN A 20 1.765 13.348 0.310 1.00 0.00 O ATOM 284 CB ASN A 20 1.025 13.685 -3.046 1.00 0.00 C ATOM 285 CG ASN A 20 -0.033 14.670 -3.507 1.00 0.00 C ATOM 286 OD1 ASN A 20 -0.048 15.826 -3.083 1.00 0.00 O ATOM 287 ND2 ASN A 20 -0.924 14.215 -4.380 1.00 0.00 N ATOM 0 H ASN A 20 3.250 12.687 -1.572 1.00 0.00 H new ATOM 0 HA ASN A 20 2.006 15.319 -2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.663 13.420 -3.889 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.542 12.767 -2.711 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.659 14.831 -4.727 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.873 13.249 -4.704 1.00 0.00 H new ATOM 294 N GLU A 21 -0.004 14.531 -0.423 1.00 0.00 N ATOM 295 CA GLU A 21 -0.761 14.371 0.812 1.00 0.00 C ATOM 296 C GLU A 21 -1.700 13.171 0.724 1.00 0.00 C ATOM 297 O GLU A 21 -2.249 12.723 1.730 1.00 0.00 O ATOM 298 CB GLU A 21 -1.563 15.639 1.112 1.00 0.00 C ATOM 299 CG GLU A 21 -2.138 15.677 2.519 1.00 0.00 C ATOM 300 CD GLU A 21 -1.153 16.216 3.537 1.00 0.00 C ATOM 301 OE1 GLU A 21 -0.495 17.237 3.244 1.00 0.00 O ATOM 302 OE2 GLU A 21 -1.040 15.618 4.627 1.00 0.00 O ATOM 0 H GLU A 21 -0.481 15.074 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.053 14.197 1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.921 16.508 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.378 15.722 0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.035 16.296 2.524 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.442 14.672 2.810 1.00 0.00 H new ATOM 309 N ASP A 22 -1.878 12.655 -0.487 1.00 0.00 N ATOM 310 CA ASP A 22 -2.750 11.507 -0.709 1.00 0.00 C ATOM 311 C ASP A 22 -1.931 10.244 -0.957 1.00 0.00 C ATOM 312 O ASP A 22 -2.471 9.212 -1.354 1.00 0.00 O ATOM 313 CB ASP A 22 -3.681 11.768 -1.894 1.00 0.00 C ATOM 314 CG ASP A 22 -2.935 12.254 -3.120 1.00 0.00 C ATOM 315 OD1 ASP A 22 -1.735 11.935 -3.251 1.00 0.00 O ATOM 316 OD2 ASP A 22 -3.552 12.954 -3.951 1.00 0.00 O ATOM 0 H ASP A 22 -1.430 13.013 -1.330 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.351 11.359 0.188 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.218 10.852 -2.139 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.428 12.509 -1.609 1.00 0.00 H new ATOM 321 N GLU A 23 -0.626 10.334 -0.722 1.00 0.00 N ATOM 322 CA GLU A 23 0.266 9.199 -0.923 1.00 0.00 C ATOM 323 C GLU A 23 0.803 8.686 0.411 1.00 0.00 C ATOM 324 O GLU A 23 1.363 9.447 1.201 1.00 0.00 O ATOM 325 CB GLU A 23 1.429 9.591 -1.836 1.00 0.00 C ATOM 326 CG GLU A 23 1.015 9.838 -3.277 1.00 0.00 C ATOM 327 CD GLU A 23 2.117 9.511 -4.266 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.267 9.941 -4.035 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.831 8.825 -5.269 1.00 0.00 O ATOM 0 H GLU A 23 -0.163 11.181 -0.392 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.305 8.401 -1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.901 10.492 -1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.180 8.801 -1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.136 9.236 -3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.726 10.882 -3.394 1.00 0.00 H new ATOM 336 N LEU A 24 0.628 7.392 0.654 1.00 0.00 N ATOM 337 CA LEU A 24 1.094 6.777 1.892 1.00 0.00 C ATOM 338 C LEU A 24 2.549 6.335 1.766 1.00 0.00 C ATOM 339 O LEU A 24 2.990 5.916 0.697 1.00 0.00 O ATOM 340 CB LEU A 24 0.215 5.578 2.251 1.00 0.00 C ATOM 341 CG LEU A 24 0.249 5.134 3.714 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.028 6.311 4.635 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.755 4.016 3.956 1.00 0.00 C ATOM 0 H LEU A 24 0.167 6.748 0.011 1.00 0.00 H new ATOM 0 HA LEU A 24 1.026 7.520 2.686 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.816 5.817 1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.515 4.734 1.629 1.00 0.00 H new ATOM 0 HG LEU A 24 1.246 4.753 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.000 5.976 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.729 7.080 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.013 6.723 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.717 3.713 5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.758 4.370 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.510 3.164 3.322 1.00 0.00 H new ATOM 355 N GLU A 25 3.288 6.431 2.867 1.00 0.00 N ATOM 356 CA GLU A 25 4.693 6.040 2.880 1.00 0.00 C ATOM 357 C GLU A 25 4.839 4.545 3.151 1.00 0.00 C ATOM 358 O GLU A 25 3.997 3.937 3.814 1.00 0.00 O ATOM 359 CB GLU A 25 5.458 6.838 3.937 1.00 0.00 C ATOM 360 CG GLU A 25 6.967 6.779 3.770 1.00 0.00 C ATOM 361 CD GLU A 25 7.582 5.568 4.445 1.00 0.00 C ATOM 362 OE1 GLU A 25 6.972 5.051 5.404 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.672 5.137 4.014 1.00 0.00 O ATOM 0 H GLU A 25 2.938 6.776 3.761 1.00 0.00 H new ATOM 0 HA GLU A 25 5.113 6.257 1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.137 7.879 3.897 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.195 6.461 4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.211 6.761 2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.410 7.685 4.183 1.00 0.00 H new ATOM 370 N LEU A 26 5.913 3.958 2.634 1.00 0.00 N ATOM 371 CA LEU A 26 6.171 2.535 2.819 1.00 0.00 C ATOM 372 C LEU A 26 7.643 2.283 3.129 1.00 0.00 C ATOM 373 O LEU A 26 8.522 2.978 2.617 1.00 0.00 O ATOM 374 CB LEU A 26 5.760 1.755 1.569 1.00 0.00 C ATOM 375 CG LEU A 26 4.288 1.856 1.168 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.062 1.222 -0.196 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.403 1.200 2.217 1.00 0.00 C ATOM 0 H LEU A 26 6.619 4.446 2.083 1.00 0.00 H new ATOM 0 HA LEU A 26 5.577 2.191 3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.368 2.101 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.002 0.704 1.725 1.00 0.00 H new ATOM 0 HG LEU A 26 4.020 2.911 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.009 1.303 -0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.668 1.737 -0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.347 0.171 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.359 1.282 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.672 0.148 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.543 1.700 3.175 1.00 0.00 H new ATOM 389 N ARG A 27 7.905 1.285 3.966 1.00 0.00 N ATOM 390 CA ARG A 27 9.271 0.942 4.342 1.00 0.00 C ATOM 391 C ARG A 27 9.562 -0.527 4.052 1.00 0.00 C ATOM 392 O ARG A 27 8.801 -1.410 4.446 1.00 0.00 O ATOM 393 CB ARG A 27 9.503 1.235 5.826 1.00 0.00 C ATOM 394 CG ARG A 27 10.971 1.252 6.221 1.00 0.00 C ATOM 395 CD ARG A 27 11.142 1.170 7.730 1.00 0.00 C ATOM 396 NE ARG A 27 12.460 1.631 8.157 1.00 0.00 N ATOM 397 CZ ARG A 27 12.848 2.900 8.102 1.00 0.00 C ATOM 398 NH1 ARG A 27 12.022 3.830 7.642 1.00 0.00 N ATOM 399 NH2 ARG A 27 14.064 3.242 8.509 1.00 0.00 N ATOM 0 H ARG A 27 7.189 0.700 4.397 1.00 0.00 H new ATOM 0 HA ARG A 27 9.949 1.554 3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.058 2.199 6.071 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.984 0.484 6.421 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.486 0.415 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.438 2.164 5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.373 1.771 8.215 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.995 0.140 8.056 1.00 0.00 H new ATOM 0 HE ARG A 27 13.119 0.941 8.517 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.086 3.571 7.329 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.323 4.804 7.601 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.702 2.530 8.865 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.361 4.217 8.466 1.00 0.00 H new ATOM 413 N GLU A 28 10.668 -0.781 3.359 1.00 0.00 N ATOM 414 CA GLU A 28 11.057 -2.143 3.014 1.00 0.00 C ATOM 415 C GLU A 28 11.010 -3.049 4.241 1.00 0.00 C ATOM 416 O GLU A 28 11.868 -2.969 5.120 1.00 0.00 O ATOM 417 CB GLU A 28 12.463 -2.158 2.410 1.00 0.00 C ATOM 418 CG GLU A 28 12.940 -3.544 2.013 1.00 0.00 C ATOM 419 CD GLU A 28 14.448 -3.623 1.867 1.00 0.00 C ATOM 420 OE1 GLU A 28 15.007 -2.846 1.064 1.00 0.00 O ATOM 421 OE2 GLU A 28 15.068 -4.461 2.554 1.00 0.00 O ATOM 0 H GLU A 28 11.310 -0.062 3.026 1.00 0.00 H new ATOM 0 HA GLU A 28 10.348 -2.520 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.479 -1.512 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.163 -1.734 3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.613 -4.265 2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.472 -3.829 1.071 1.00 0.00 H new ATOM 428 N GLY A 29 10.000 -3.912 4.294 1.00 0.00 N ATOM 429 CA GLY A 29 9.858 -4.820 5.417 1.00 0.00 C ATOM 430 C GLY A 29 8.829 -4.343 6.422 1.00 0.00 C ATOM 431 O GLY A 29 9.006 -4.510 7.629 1.00 0.00 O ATOM 0 H GLY A 29 9.278 -3.998 3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.572 -5.806 5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.822 -4.932 5.914 1.00 0.00 H new ATOM 435 N ASP A 30 7.751 -3.746 5.925 1.00 0.00 N ATOM 436 CA ASP A 30 6.689 -3.242 6.789 1.00 0.00 C ATOM 437 C ASP A 30 5.322 -3.703 6.295 1.00 0.00 C ATOM 438 O ASP A 30 5.113 -3.884 5.095 1.00 0.00 O ATOM 439 CB ASP A 30 6.735 -1.714 6.850 1.00 0.00 C ATOM 440 CG ASP A 30 7.673 -1.206 7.927 1.00 0.00 C ATOM 441 OD1 ASP A 30 8.795 -1.743 8.040 1.00 0.00 O ATOM 442 OD2 ASP A 30 7.286 -0.270 8.657 1.00 0.00 O ATOM 0 H ASP A 30 7.589 -3.599 4.929 1.00 0.00 H new ATOM 0 HA ASP A 30 6.847 -3.643 7.790 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.052 -1.324 5.883 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.732 -1.330 7.035 1.00 0.00 H new ATOM 447 N ARG A 31 4.394 -3.893 7.228 1.00 0.00 N ATOM 448 CA ARG A 31 3.048 -4.335 6.887 1.00 0.00 C ATOM 449 C ARG A 31 2.197 -3.165 6.404 1.00 0.00 C ATOM 450 O ARG A 31 2.528 -2.003 6.641 1.00 0.00 O ATOM 451 CB ARG A 31 2.384 -4.997 8.096 1.00 0.00 C ATOM 452 CG ARG A 31 2.956 -6.365 8.432 1.00 0.00 C ATOM 453 CD ARG A 31 2.479 -7.425 7.452 1.00 0.00 C ATOM 454 NE ARG A 31 3.163 -8.700 7.648 1.00 0.00 N ATOM 455 CZ ARG A 31 4.446 -8.896 7.369 1.00 0.00 C ATOM 456 NH1 ARG A 31 5.182 -7.905 6.885 1.00 0.00 N ATOM 457 NH2 ARG A 31 4.997 -10.086 7.576 1.00 0.00 N ATOM 0 H ARG A 31 4.550 -3.748 8.225 1.00 0.00 H new ATOM 0 HA ARG A 31 3.126 -5.063 6.079 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.493 -4.344 8.962 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.316 -5.096 7.904 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.045 -6.319 8.418 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.662 -6.645 9.444 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.405 -7.569 7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.646 -7.077 6.433 1.00 0.00 H new ATOM 0 HE ARG A 31 2.626 -9.483 8.020 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.763 -6.989 6.726 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.168 -8.059 6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.434 -10.850 7.950 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.983 -10.236 7.361 1.00 0.00 H new ATOM 471 N VAL A 32 1.098 -3.479 5.724 1.00 0.00 N ATOM 472 CA VAL A 32 0.199 -2.454 5.208 1.00 0.00 C ATOM 473 C VAL A 32 -1.224 -2.986 5.078 1.00 0.00 C ATOM 474 O VAL A 32 -1.441 -4.092 4.583 1.00 0.00 O ATOM 475 CB VAL A 32 0.669 -1.935 3.836 1.00 0.00 C ATOM 476 CG1 VAL A 32 0.002 -0.607 3.511 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.184 -1.802 3.807 1.00 0.00 C ATOM 0 H VAL A 32 0.809 -4.435 5.518 1.00 0.00 H new ATOM 0 HA VAL A 32 0.212 -1.632 5.923 1.00 0.00 H new ATOM 0 HB VAL A 32 0.377 -2.657 3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.346 -0.256 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.080 -0.739 3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.261 0.127 4.274 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.498 -1.434 2.830 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.503 -1.101 4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.638 -2.775 3.991 1.00 0.00 H new ATOM 487 N ASP A 33 -2.189 -2.190 5.526 1.00 0.00 N ATOM 488 CA ASP A 33 -3.593 -2.580 5.459 1.00 0.00 C ATOM 489 C ASP A 33 -4.253 -2.020 4.202 1.00 0.00 C ATOM 490 O ASP A 33 -4.494 -0.817 4.098 1.00 0.00 O ATOM 491 CB ASP A 33 -4.339 -2.094 6.702 1.00 0.00 C ATOM 492 CG ASP A 33 -3.983 -2.891 7.941 1.00 0.00 C ATOM 493 OD1 ASP A 33 -3.430 -4.001 7.792 1.00 0.00 O ATOM 494 OD2 ASP A 33 -4.257 -2.407 9.058 1.00 0.00 O ATOM 0 H ASP A 33 -2.025 -1.272 5.939 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.641 -3.668 5.419 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.109 -1.042 6.872 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.413 -2.161 6.527 1.00 0.00 H new ATOM 499 N VAL A 34 -4.542 -2.900 3.249 1.00 0.00 N ATOM 500 CA VAL A 34 -5.174 -2.494 2.000 1.00 0.00 C ATOM 501 C VAL A 34 -6.676 -2.751 2.034 1.00 0.00 C ATOM 502 O VAL A 34 -7.121 -3.844 2.384 1.00 0.00 O ATOM 503 CB VAL A 34 -4.565 -3.237 0.795 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.484 -3.139 -0.413 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.185 -2.686 0.472 1.00 0.00 C ATOM 0 H VAL A 34 -4.348 -3.899 3.318 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.994 -1.425 1.888 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.459 -4.290 1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.037 -3.669 -1.254 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.449 -3.586 -0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.625 -2.091 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.770 -3.222 -0.381 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.264 -1.626 0.231 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.531 -2.815 1.334 1.00 0.00 H new ATOM 515 N MET A 35 -7.453 -1.737 1.669 1.00 0.00 N ATOM 516 CA MET A 35 -8.907 -1.853 1.657 1.00 0.00 C ATOM 517 C MET A 35 -9.462 -1.591 0.261 1.00 0.00 C ATOM 518 O MET A 35 -10.280 -2.358 -0.246 1.00 0.00 O ATOM 519 CB MET A 35 -9.527 -0.876 2.657 1.00 0.00 C ATOM 520 CG MET A 35 -9.011 0.547 2.515 1.00 0.00 C ATOM 521 SD MET A 35 -9.425 1.581 3.934 1.00 0.00 S ATOM 522 CE MET A 35 -8.051 1.223 5.026 1.00 0.00 C ATOM 0 H MET A 35 -7.100 -0.825 1.377 1.00 0.00 H new ATOM 0 HA MET A 35 -9.167 -2.871 1.947 1.00 0.00 H new ATOM 0 HB2 MET A 35 -10.609 -0.876 2.529 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.326 -1.228 3.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.928 0.526 2.389 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.428 0.992 1.612 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.288 1.566 6.033 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.870 0.148 5.042 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.158 1.736 4.668 1.00 0.00 H new ATOM 532 N GLN A 36 -9.011 -0.503 -0.355 1.00 0.00 N ATOM 533 CA GLN A 36 -9.465 -0.140 -1.693 1.00 0.00 C ATOM 534 C GLN A 36 -8.363 -0.371 -2.722 1.00 0.00 C ATOM 535 O GLN A 36 -7.179 -0.226 -2.420 1.00 0.00 O ATOM 536 CB GLN A 36 -9.909 1.323 -1.724 1.00 0.00 C ATOM 537 CG GLN A 36 -10.249 1.827 -3.118 1.00 0.00 C ATOM 538 CD GLN A 36 -10.224 3.340 -3.214 1.00 0.00 C ATOM 539 OE1 GLN A 36 -10.124 4.036 -2.203 1.00 0.00 O ATOM 540 NE2 GLN A 36 -10.315 3.857 -4.433 1.00 0.00 N ATOM 0 H GLN A 36 -8.333 0.142 0.050 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.314 -0.775 -1.947 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -10.781 1.443 -1.081 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.116 1.943 -1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.541 1.410 -3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.238 1.465 -3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.396 3.242 -5.243 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -10.304 4.869 -4.560 1.00 0.00 H new ATOM 549 N GLN A 37 -8.762 -0.730 -3.938 1.00 0.00 N ATOM 550 CA GLN A 37 -7.808 -0.982 -5.011 1.00 0.00 C ATOM 551 C GLN A 37 -8.131 -0.133 -6.237 1.00 0.00 C ATOM 552 O GLN A 37 -9.297 0.138 -6.526 1.00 0.00 O ATOM 553 CB GLN A 37 -7.811 -2.464 -5.387 1.00 0.00 C ATOM 554 CG GLN A 37 -7.857 -3.396 -4.187 1.00 0.00 C ATOM 555 CD GLN A 37 -7.784 -4.858 -4.580 1.00 0.00 C ATOM 556 OE1 GLN A 37 -6.708 -5.384 -4.865 1.00 0.00 O ATOM 557 NE2 GLN A 37 -8.933 -5.525 -4.598 1.00 0.00 N ATOM 0 H GLN A 37 -9.739 -0.853 -4.204 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.816 -0.708 -4.653 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.670 -2.666 -6.027 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.918 -2.683 -5.973 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.029 -3.162 -3.518 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.777 -3.219 -3.630 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.802 -5.050 -4.355 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.946 -6.512 -4.855 1.00 0.00 H new ATOM 566 N CYS A 38 -7.092 0.282 -6.953 1.00 0.00 N ATOM 567 CA CYS A 38 -7.266 1.101 -8.148 1.00 0.00 C ATOM 568 C CYS A 38 -7.129 0.256 -9.410 1.00 0.00 C ATOM 569 O CYS A 38 -6.646 -0.875 -9.363 1.00 0.00 O ATOM 570 CB CYS A 38 -6.242 2.237 -8.166 1.00 0.00 C ATOM 571 SG CYS A 38 -6.034 3.068 -6.574 1.00 0.00 S ATOM 0 H CYS A 38 -6.121 0.065 -6.727 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.269 1.527 -8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.279 1.838 -8.484 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.545 2.973 -8.911 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.362 2.301 -5.768 1.00 0.00 H new ATOM 577 N ASP A 39 -7.557 0.813 -10.538 1.00 0.00 N ATOM 578 CA ASP A 39 -7.483 0.111 -11.814 1.00 0.00 C ATOM 579 C ASP A 39 -6.089 0.234 -12.421 1.00 0.00 C ATOM 580 O ASP A 39 -5.493 -0.760 -12.837 1.00 0.00 O ATOM 581 CB ASP A 39 -8.527 0.664 -12.785 1.00 0.00 C ATOM 582 CG ASP A 39 -8.447 2.171 -12.926 1.00 0.00 C ATOM 583 OD1 ASP A 39 -8.089 2.841 -11.934 1.00 0.00 O ATOM 584 OD2 ASP A 39 -8.742 2.681 -14.027 1.00 0.00 O ATOM 0 H ASP A 39 -7.959 1.749 -10.594 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.689 -0.944 -11.634 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.389 0.203 -13.763 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.523 0.387 -12.439 1.00 0.00 H new ATOM 589 N ASP A 40 -5.577 1.458 -12.470 1.00 0.00 N ATOM 590 CA ASP A 40 -4.253 1.712 -13.027 1.00 0.00 C ATOM 591 C ASP A 40 -3.230 0.731 -12.462 1.00 0.00 C ATOM 592 O ASP A 40 -2.305 0.314 -13.158 1.00 0.00 O ATOM 593 CB ASP A 40 -3.818 3.148 -12.732 1.00 0.00 C ATOM 594 CG ASP A 40 -3.188 3.293 -11.361 1.00 0.00 C ATOM 595 OD1 ASP A 40 -3.767 2.772 -10.384 1.00 0.00 O ATOM 596 OD2 ASP A 40 -2.117 3.926 -11.265 1.00 0.00 O ATOM 0 H ASP A 40 -6.058 2.291 -12.131 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.307 1.573 -14.107 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.106 3.472 -13.491 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.683 3.808 -12.803 1.00 0.00 H new ATOM 601 N GLY A 41 -3.402 0.368 -11.195 1.00 0.00 N ATOM 602 CA GLY A 41 -2.485 -0.559 -10.558 1.00 0.00 C ATOM 603 C GLY A 41 -1.986 -0.053 -9.219 1.00 0.00 C ATOM 604 O GLY A 41 -0.918 -0.454 -8.755 1.00 0.00 O ATOM 0 H GLY A 41 -4.160 0.699 -10.598 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.982 -1.519 -10.418 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.634 -0.734 -11.217 1.00 0.00 H new ATOM 608 N TRP A 42 -2.759 0.830 -8.597 1.00 0.00 N ATOM 609 CA TRP A 42 -2.388 1.393 -7.304 1.00 0.00 C ATOM 610 C TRP A 42 -3.338 0.918 -6.210 1.00 0.00 C ATOM 611 O TRP A 42 -4.525 0.702 -6.457 1.00 0.00 O ATOM 612 CB TRP A 42 -2.391 2.921 -7.370 1.00 0.00 C ATOM 613 CG TRP A 42 -1.118 3.494 -7.915 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.554 3.229 -9.130 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.250 4.428 -7.263 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.612 3.942 -9.273 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.820 4.686 -8.142 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.274 5.074 -6.024 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.855 5.560 -7.818 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.754 5.940 -5.704 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.806 6.178 -6.599 1.00 0.00 C ATOM 0 H TRP A 42 -3.646 1.171 -8.967 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.383 1.048 -7.061 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.224 3.249 -7.991 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.562 3.320 -6.370 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.964 2.558 -9.870 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.223 3.921 -10.089 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.082 4.899 -5.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.668 5.743 -8.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.747 6.442 -4.748 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.593 6.863 -6.321 1.00 0.00 H new ATOM 632 N PHE A 43 -2.810 0.756 -5.002 1.00 0.00 N ATOM 633 CA PHE A 43 -3.612 0.305 -3.871 1.00 0.00 C ATOM 634 C PHE A 43 -3.860 1.447 -2.890 1.00 0.00 C ATOM 635 O PHE A 43 -3.062 2.380 -2.791 1.00 0.00 O ATOM 636 CB PHE A 43 -2.916 -0.855 -3.155 1.00 0.00 C ATOM 637 CG PHE A 43 -2.952 -2.143 -3.927 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.124 -2.576 -4.526 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.812 -2.921 -4.054 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.160 -3.760 -5.237 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.842 -4.107 -4.764 1.00 0.00 C ATOM 642 CZ PHE A 43 -3.017 -4.527 -5.355 1.00 0.00 C ATOM 0 H PHE A 43 -1.830 0.930 -4.781 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.574 -0.037 -4.253 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.878 -0.584 -2.965 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.388 -1.009 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.021 -1.981 -4.436 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.890 -2.597 -3.593 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.080 -4.085 -5.700 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.947 -4.704 -4.856 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.043 -5.454 -5.909 1.00 0.00 H new ATOM 652 N VAL A 44 -4.971 1.367 -2.165 1.00 0.00 N ATOM 653 CA VAL A 44 -5.325 2.392 -1.191 1.00 0.00 C ATOM 654 C VAL A 44 -5.687 1.772 0.153 1.00 0.00 C ATOM 655 O VAL A 44 -6.518 0.867 0.228 1.00 0.00 O ATOM 656 CB VAL A 44 -6.506 3.250 -1.683 1.00 0.00 C ATOM 657 CG1 VAL A 44 -6.998 4.168 -0.575 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.106 4.051 -2.913 1.00 0.00 C ATOM 0 H VAL A 44 -5.642 0.602 -2.234 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.449 3.029 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.324 2.586 -1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -7.832 4.766 -0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.326 3.569 0.275 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.188 4.828 -0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.952 4.651 -3.247 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.271 4.707 -2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -5.807 3.370 -3.710 1.00 0.00 H new ATOM 668 N GLY A 45 -5.058 2.265 1.216 1.00 0.00 N ATOM 669 CA GLY A 45 -5.327 1.748 2.544 1.00 0.00 C ATOM 670 C GLY A 45 -4.630 2.545 3.629 1.00 0.00 C ATOM 671 O GLY A 45 -4.512 3.766 3.533 1.00 0.00 O ATOM 0 H GLY A 45 -4.366 3.014 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.402 1.758 2.724 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.005 0.708 2.598 1.00 0.00 H new ATOM 675 N VAL A 46 -4.169 1.853 4.666 1.00 0.00 N ATOM 676 CA VAL A 46 -3.481 2.504 5.775 1.00 0.00 C ATOM 677 C VAL A 46 -2.152 1.819 6.075 1.00 0.00 C ATOM 678 O VAL A 46 -2.005 0.613 5.877 1.00 0.00 O ATOM 679 CB VAL A 46 -4.346 2.504 7.049 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.579 3.110 8.215 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.647 3.254 6.809 1.00 0.00 C ATOM 0 H VAL A 46 -4.259 0.842 4.761 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.295 3.534 5.472 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.589 1.472 7.302 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.206 3.102 9.107 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.677 2.526 8.400 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.304 4.137 7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.246 3.244 7.720 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.427 4.285 6.531 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.202 2.772 6.004 1.00 0.00 H new ATOM 691 N SER A 47 -1.187 2.597 6.555 1.00 0.00 N ATOM 692 CA SER A 47 0.131 2.066 6.881 1.00 0.00 C ATOM 693 C SER A 47 0.136 1.438 8.271 1.00 0.00 C ATOM 694 O SER A 47 -0.829 1.564 9.024 1.00 0.00 O ATOM 695 CB SER A 47 1.183 3.174 6.805 1.00 0.00 C ATOM 696 OG SER A 47 2.483 2.661 7.039 1.00 0.00 O ATOM 0 H SER A 47 -1.293 3.597 6.727 1.00 0.00 H new ATOM 0 HA SER A 47 0.374 1.293 6.152 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.147 3.647 5.824 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.956 3.946 7.540 1.00 0.00 H new ATOM 0 HG SER A 47 3.137 3.389 6.983 1.00 0.00 H new ATOM 702 N ARG A 48 1.231 0.762 8.604 1.00 0.00 N ATOM 703 CA ARG A 48 1.362 0.113 9.903 1.00 0.00 C ATOM 704 C ARG A 48 2.462 0.771 10.731 1.00 0.00 C ATOM 705 O ARG A 48 2.925 0.211 11.724 1.00 0.00 O ATOM 706 CB ARG A 48 1.666 -1.376 9.725 1.00 0.00 C ATOM 707 CG ARG A 48 0.558 -2.144 9.022 1.00 0.00 C ATOM 708 CD ARG A 48 -0.676 -2.272 9.901 1.00 0.00 C ATOM 709 NE ARG A 48 -0.355 -2.818 11.217 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.185 -2.771 12.254 1.00 0.00 C ATOM 711 NH1 ARG A 48 -2.377 -2.207 12.128 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.821 -3.291 13.420 1.00 0.00 N ATOM 0 H ARG A 48 2.040 0.650 7.993 1.00 0.00 H new ATOM 0 HA ARG A 48 0.416 0.223 10.433 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.589 -1.484 9.156 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.841 -1.822 10.704 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.294 -1.636 8.094 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.917 -3.137 8.751 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.141 -1.293 10.018 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.406 -2.915 9.410 1.00 0.00 H new ATOM 0 HE ARG A 48 0.555 -3.259 11.347 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.660 -1.807 11.233 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.012 -2.172 12.926 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.096 -3.727 13.520 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.458 -3.255 14.216 1.00 0.00 H new ATOM 726 N ARG A 49 2.875 1.964 10.314 1.00 0.00 N ATOM 727 CA ARG A 49 3.921 2.698 11.016 1.00 0.00 C ATOM 728 C ARG A 49 3.465 4.118 11.339 1.00 0.00 C ATOM 729 O ARG A 49 3.821 4.676 12.378 1.00 0.00 O ATOM 730 CB ARG A 49 5.197 2.740 10.174 1.00 0.00 C ATOM 731 CG ARG A 49 6.322 3.539 10.812 1.00 0.00 C ATOM 732 CD ARG A 49 6.271 5.001 10.397 1.00 0.00 C ATOM 733 NE ARG A 49 7.468 5.728 10.809 1.00 0.00 N ATOM 734 CZ ARG A 49 7.881 6.852 10.232 1.00 0.00 C ATOM 735 NH1 ARG A 49 7.196 7.373 9.224 1.00 0.00 N ATOM 736 NH2 ARG A 49 8.981 7.456 10.664 1.00 0.00 N ATOM 0 H ARG A 49 2.501 2.442 9.494 1.00 0.00 H new ATOM 0 HA ARG A 49 4.129 2.179 11.952 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.541 1.720 9.999 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.965 3.170 9.199 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.252 3.465 11.897 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.282 3.111 10.524 1.00 0.00 H new ATOM 0 HD2 ARG A 49 6.161 5.067 9.315 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.392 5.472 10.836 1.00 0.00 H new ATOM 0 HE ARG A 49 8.018 5.353 11.582 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.350 6.911 8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.515 8.236 8.783 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.510 7.058 11.440 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.297 8.318 10.220 1.00 0.00 H new ATOM 750 N THR A 50 2.676 4.700 10.441 1.00 0.00 N ATOM 751 CA THR A 50 2.173 6.055 10.628 1.00 0.00 C ATOM 752 C THR A 50 0.652 6.068 10.724 1.00 0.00 C ATOM 753 O THR A 50 0.047 7.108 10.986 1.00 0.00 O ATOM 754 CB THR A 50 2.612 6.981 9.479 1.00 0.00 C ATOM 755 OG1 THR A 50 1.777 6.772 8.335 1.00 0.00 O ATOM 756 CG2 THR A 50 4.065 6.728 9.105 1.00 0.00 C ATOM 0 H THR A 50 2.371 4.253 9.576 1.00 0.00 H new ATOM 0 HA THR A 50 2.596 6.423 11.563 1.00 0.00 H new ATOM 0 HB THR A 50 2.514 8.013 9.816 1.00 0.00 H new ATOM 0 HG1 THR A 50 2.062 7.366 7.609 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.352 7.394 8.291 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.701 6.916 9.970 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.184 5.693 8.786 1.00 0.00 H new ATOM 764 N GLN A 51 0.039 4.908 10.509 1.00 0.00 N ATOM 765 CA GLN A 51 -1.413 4.788 10.571 1.00 0.00 C ATOM 766 C GLN A 51 -2.084 5.855 9.713 1.00 0.00 C ATOM 767 O GLN A 51 -3.195 6.296 10.009 1.00 0.00 O ATOM 768 CB GLN A 51 -1.893 4.904 12.019 1.00 0.00 C ATOM 769 CG GLN A 51 -1.575 3.681 12.865 1.00 0.00 C ATOM 770 CD GLN A 51 -2.322 3.674 14.184 1.00 0.00 C ATOM 771 OE1 GLN A 51 -1.818 4.156 15.199 1.00 0.00 O ATOM 772 NE2 GLN A 51 -3.532 3.126 14.177 1.00 0.00 N ATOM 0 H GLN A 51 0.525 4.038 10.290 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.689 3.808 10.181 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.434 5.781 12.476 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.970 5.069 12.024 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.827 2.781 12.304 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.503 3.647 13.059 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.911 2.738 13.313 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.082 3.093 15.035 1.00 0.00 H new ATOM 781 N LYS A 52 -1.403 6.267 8.650 1.00 0.00 N ATOM 782 CA LYS A 52 -1.933 7.283 7.747 1.00 0.00 C ATOM 783 C LYS A 52 -2.720 6.641 6.609 1.00 0.00 C ATOM 784 O LYS A 52 -2.630 5.434 6.381 1.00 0.00 O ATOM 785 CB LYS A 52 -0.795 8.133 7.178 1.00 0.00 C ATOM 786 CG LYS A 52 -0.284 9.189 8.143 1.00 0.00 C ATOM 787 CD LYS A 52 0.391 10.335 7.409 1.00 0.00 C ATOM 788 CE LYS A 52 1.139 11.248 8.368 1.00 0.00 C ATOM 789 NZ LYS A 52 2.194 12.038 7.674 1.00 0.00 N ATOM 0 H LYS A 52 -0.482 5.913 8.392 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.607 7.924 8.316 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.031 7.479 6.898 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.138 8.622 6.266 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.114 9.574 8.735 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.422 8.736 8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.085 9.936 6.669 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.358 10.911 6.866 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.434 11.927 8.848 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.594 10.650 9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.680 12.647 8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.882 11.391 7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.758 12.628 6.937 1.00 0.00 H new ATOM 803 N PHE A 53 -3.490 7.456 5.895 1.00 0.00 N ATOM 804 CA PHE A 53 -4.293 6.967 4.780 1.00 0.00 C ATOM 805 C PHE A 53 -3.936 7.701 3.491 1.00 0.00 C ATOM 806 O PHE A 53 -3.696 8.908 3.496 1.00 0.00 O ATOM 807 CB PHE A 53 -5.783 7.139 5.082 1.00 0.00 C ATOM 808 CG PHE A 53 -6.679 6.589 4.010 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.006 5.243 3.985 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.194 7.419 3.027 1.00 0.00 C ATOM 811 CE1 PHE A 53 -7.831 4.734 3.000 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.020 6.915 2.040 1.00 0.00 C ATOM 813 CZ PHE A 53 -8.338 5.571 2.025 1.00 0.00 C ATOM 0 H PHE A 53 -3.575 8.458 6.069 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.077 5.907 4.646 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.014 6.645 6.026 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -5.998 8.199 5.216 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.612 4.584 4.744 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -6.947 8.470 3.032 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.079 3.683 2.993 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.417 7.572 1.280 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.981 5.175 1.253 1.00 0.00 H new ATOM 823 N GLY A 54 -3.902 6.962 2.386 1.00 0.00 N ATOM 824 CA GLY A 54 -3.573 7.559 1.104 1.00 0.00 C ATOM 825 C GLY A 54 -3.599 6.551 -0.028 1.00 0.00 C ATOM 826 O GLY A 54 -4.440 5.652 -0.050 1.00 0.00 O ATOM 0 H GLY A 54 -4.096 5.961 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.279 8.361 0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -2.583 8.012 1.161 1.00 0.00 H new ATOM 830 N THR A 55 -2.675 6.701 -0.973 1.00 0.00 N ATOM 831 CA THR A 55 -2.597 5.799 -2.115 1.00 0.00 C ATOM 832 C THR A 55 -1.148 5.514 -2.492 1.00 0.00 C ATOM 833 O THR A 55 -0.327 6.428 -2.575 1.00 0.00 O ATOM 834 CB THR A 55 -3.331 6.377 -3.339 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.083 5.562 -4.489 1.00 0.00 O ATOM 836 CG2 THR A 55 -2.880 7.804 -3.616 1.00 0.00 C ATOM 0 H THR A 55 -1.971 7.439 -0.969 1.00 0.00 H new ATOM 0 HA THR A 55 -3.081 4.869 -1.817 1.00 0.00 H new ATOM 0 HB THR A 55 -4.400 6.385 -3.124 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.555 5.936 -5.263 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.412 8.191 -4.485 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.097 8.429 -2.750 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.808 7.815 -3.812 1.00 0.00 H new ATOM 844 N PHE A 56 -0.840 4.242 -2.722 1.00 0.00 N ATOM 845 CA PHE A 56 0.512 3.837 -3.091 1.00 0.00 C ATOM 846 C PHE A 56 0.482 2.801 -4.211 1.00 0.00 C ATOM 847 O PHE A 56 -0.504 2.091 -4.408 1.00 0.00 O ATOM 848 CB PHE A 56 1.247 3.271 -1.875 1.00 0.00 C ATOM 849 CG PHE A 56 0.414 2.326 -1.057 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.414 2.802 -0.053 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.458 0.961 -1.292 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.182 1.936 0.701 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.308 0.090 -0.542 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.129 0.577 0.457 1.00 0.00 C ATOM 0 H PHE A 56 -1.508 3.474 -2.659 1.00 0.00 H new ATOM 0 HA PHE A 56 1.044 4.718 -3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.145 2.753 -2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.574 4.096 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.459 3.863 0.142 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.099 0.574 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.823 2.321 1.480 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.265 -0.972 -0.736 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.728 -0.103 1.045 1.00 0.00 H new ATOM 864 N PRO A 57 1.590 2.711 -4.962 1.00 0.00 N ATOM 865 CA PRO A 57 1.717 1.765 -6.075 1.00 0.00 C ATOM 866 C PRO A 57 1.804 0.319 -5.599 1.00 0.00 C ATOM 867 O PRO A 57 2.717 -0.048 -4.860 1.00 0.00 O ATOM 868 CB PRO A 57 3.024 2.186 -6.750 1.00 0.00 C ATOM 869 CG PRO A 57 3.810 2.851 -5.674 1.00 0.00 C ATOM 870 CD PRO A 57 2.803 3.526 -4.783 1.00 0.00 C ATOM 0 HA PRO A 57 0.851 1.794 -6.737 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.556 1.325 -7.154 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.839 2.865 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.400 2.124 -5.116 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.509 3.575 -6.092 1.00 0.00 H new ATOM 0 HD2 PRO A 57 3.130 3.537 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.638 4.563 -5.076 1.00 0.00 H new ATOM 878 N GLY A 58 0.848 -0.499 -6.028 1.00 0.00 N ATOM 879 CA GLY A 58 0.836 -1.896 -5.636 1.00 0.00 C ATOM 880 C GLY A 58 2.090 -2.630 -6.066 1.00 0.00 C ATOM 881 O GLY A 58 2.373 -3.726 -5.584 1.00 0.00 O ATOM 0 H GLY A 58 0.082 -0.219 -6.640 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.732 -1.965 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -0.035 -2.385 -6.072 1.00 0.00 H new ATOM 885 N ASN A 59 2.844 -2.026 -6.979 1.00 0.00 N ATOM 886 CA ASN A 59 4.074 -2.630 -7.477 1.00 0.00 C ATOM 887 C ASN A 59 5.179 -2.557 -6.428 1.00 0.00 C ATOM 888 O ASN A 59 6.272 -3.090 -6.623 1.00 0.00 O ATOM 889 CB ASN A 59 4.527 -1.932 -8.761 1.00 0.00 C ATOM 890 CG ASN A 59 4.239 -0.443 -8.741 1.00 0.00 C ATOM 891 OD1 ASN A 59 5.137 0.372 -8.528 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.981 -0.081 -8.965 1.00 0.00 N ATOM 0 H ASN A 59 2.624 -1.118 -7.389 1.00 0.00 H new ATOM 0 HA ASN A 59 3.872 -3.679 -7.694 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.596 -2.091 -8.900 1.00 0.00 H new ATOM 0 HB3 ASN A 59 4.024 -2.385 -9.615 1.00 0.00 H new ATOM 0 HD21 ASN A 59 2.727 0.907 -8.965 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.269 -0.791 -9.137 1.00 0.00 H new ATOM 899 N TYR A 60 4.887 -1.894 -5.314 1.00 0.00 N ATOM 900 CA TYR A 60 5.856 -1.750 -4.234 1.00 0.00 C ATOM 901 C TYR A 60 5.498 -2.651 -3.057 1.00 0.00 C ATOM 902 O TYR A 60 6.364 -3.042 -2.273 1.00 0.00 O ATOM 903 CB TYR A 60 5.923 -0.293 -3.773 1.00 0.00 C ATOM 904 CG TYR A 60 6.744 0.593 -4.683 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.263 0.979 -5.928 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.001 1.044 -4.298 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.009 1.787 -6.763 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.753 1.854 -5.126 1.00 0.00 C ATOM 909 CZ TYR A 60 8.253 2.223 -6.358 1.00 0.00 C ATOM 910 OH TYR A 60 9.000 3.028 -7.186 1.00 0.00 O ATOM 0 H TYR A 60 3.987 -1.448 -5.136 1.00 0.00 H new ATOM 0 HA TYR A 60 6.833 -2.050 -4.614 1.00 0.00 H new ATOM 0 HB2 TYR A 60 4.911 0.106 -3.708 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.344 -0.258 -2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.288 0.641 -6.248 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.396 0.756 -3.335 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.620 2.076 -7.728 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.727 2.197 -4.811 1.00 0.00 H new ATOM 0 HH TYR A 60 9.850 3.247 -6.750 1.00 0.00 H new ATOM 920 N VAL A 61 4.216 -2.980 -2.939 1.00 0.00 N ATOM 921 CA VAL A 61 3.742 -3.837 -1.859 1.00 0.00 C ATOM 922 C VAL A 61 3.345 -5.212 -2.384 1.00 0.00 C ATOM 923 O VAL A 61 3.336 -5.449 -3.591 1.00 0.00 O ATOM 924 CB VAL A 61 2.537 -3.210 -1.133 1.00 0.00 C ATOM 925 CG1 VAL A 61 2.909 -1.852 -0.557 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.349 -3.091 -2.075 1.00 0.00 C ATOM 0 H VAL A 61 3.486 -2.666 -3.579 1.00 0.00 H new ATOM 0 HA VAL A 61 4.566 -3.944 -1.154 1.00 0.00 H new ATOM 0 HB VAL A 61 2.252 -3.863 -0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.046 -1.424 -0.048 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.728 -1.970 0.153 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.221 -1.188 -1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.507 -2.646 -1.545 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.618 -2.460 -2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.069 -4.081 -2.434 1.00 0.00 H new ATOM 936 N ALA A 62 3.017 -6.117 -1.467 1.00 0.00 N ATOM 937 CA ALA A 62 2.617 -7.469 -1.837 1.00 0.00 C ATOM 938 C ALA A 62 1.688 -8.072 -0.788 1.00 0.00 C ATOM 939 O ALA A 62 1.776 -7.770 0.402 1.00 0.00 O ATOM 940 CB ALA A 62 3.843 -8.349 -2.027 1.00 0.00 C ATOM 0 H ALA A 62 3.021 -5.938 -0.463 1.00 0.00 H new ATOM 0 HA ALA A 62 2.073 -7.416 -2.780 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.529 -9.356 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.469 -7.935 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.410 -8.388 -1.097 1.00 0.00 H new ATOM 946 N PRO A 63 0.775 -8.946 -1.238 1.00 0.00 N ATOM 947 CA PRO A 63 -0.188 -9.610 -0.355 1.00 0.00 C ATOM 948 C PRO A 63 0.476 -10.628 0.566 1.00 0.00 C ATOM 949 O PRO A 63 0.978 -11.656 0.111 1.00 0.00 O ATOM 950 CB PRO A 63 -1.139 -10.310 -1.329 1.00 0.00 C ATOM 951 CG PRO A 63 -0.330 -10.522 -2.562 1.00 0.00 C ATOM 952 CD PRO A 63 0.613 -9.353 -2.644 1.00 0.00 C ATOM 0 HA PRO A 63 -0.683 -8.904 0.312 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.496 -11.256 -0.922 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.018 -9.698 -1.533 1.00 0.00 H new ATOM 0 HG2 PRO A 63 0.218 -11.463 -2.512 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -0.968 -10.571 -3.444 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.565 -9.636 -3.093 1.00 0.00 H new ATOM 0 HD3 PRO A 63 0.201 -8.547 -3.251 1.00 0.00 H new ATOM 960 N VAL A 64 0.475 -10.336 1.862 1.00 0.00 N ATOM 961 CA VAL A 64 1.077 -11.227 2.847 1.00 0.00 C ATOM 962 C VAL A 64 0.076 -12.273 3.325 1.00 0.00 C ATOM 963 O VAL A 64 0.425 -13.183 4.078 1.00 0.00 O ATOM 964 CB VAL A 64 1.604 -10.444 4.064 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.584 -9.411 4.518 1.00 0.00 C ATOM 966 CG2 VAL A 64 1.953 -11.396 5.199 1.00 0.00 C ATOM 0 H VAL A 64 0.064 -9.489 2.255 1.00 0.00 H new ATOM 0 HA VAL A 64 1.913 -11.725 2.355 1.00 0.00 H new ATOM 0 HB VAL A 64 2.512 -9.917 3.770 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.974 -8.868 5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.389 -8.711 3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.343 -9.913 4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.324 -10.826 6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.063 -11.952 5.494 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.722 -12.093 4.866 1.00 0.00 H new ATOM 976 N SER A 65 -1.170 -12.138 2.882 1.00 0.00 N ATOM 977 CA SER A 65 -2.223 -13.071 3.266 1.00 0.00 C ATOM 978 C SER A 65 -2.073 -14.396 2.525 1.00 0.00 C ATOM 979 O SER A 65 -2.916 -15.285 2.643 1.00 0.00 O ATOM 980 CB SER A 65 -3.599 -12.466 2.980 1.00 0.00 C ATOM 981 OG SER A 65 -3.941 -12.603 1.611 1.00 0.00 O ATOM 0 H SER A 65 -1.475 -11.392 2.257 1.00 0.00 H new ATOM 0 HA SER A 65 -2.133 -13.261 4.335 1.00 0.00 H new ATOM 0 HB2 SER A 65 -4.351 -12.957 3.597 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.600 -11.411 3.255 1.00 0.00 H new ATOM 0 HG SER A 65 -4.825 -12.210 1.454 1.00 0.00 H new