USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 361 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 11 THR OG1 : rot -65:sc= 0.181 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0.171 USER MOD Single : A 1 ARG N :NH3+ 142:sc= -0.0361 (180deg=-0.145) USER MOD Single : A 2 GLN : amide:sc= -1.69 K(o=-1.7,f=-3.6!) USER MOD Single : A 7 LYS NZ :NH3+ -121:sc= -0.806 (180deg=-3.84!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -96:sc= -0.215 (180deg=-1.17) USER MOD Single : A 14 ASN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 21:sc= 0.152 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0136 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.954 0.080 7.377 1.00 0.00 N ATOM 2 CA ARG A 1 -12.557 1.242 8.214 1.00 0.00 C ATOM 3 C ARG A 1 -11.348 1.960 7.623 1.00 0.00 C ATOM 4 O ARG A 1 -10.465 2.413 8.351 1.00 0.00 O ATOM 5 CB ARG A 1 -12.236 0.741 9.623 1.00 0.00 C ATOM 6 CG ARG A 1 -13.442 0.709 10.547 1.00 0.00 C ATOM 7 CD ARG A 1 -14.038 -0.687 10.639 1.00 0.00 C ATOM 8 NE ARG A 1 -13.032 -1.690 10.981 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.482 -1.807 12.187 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.836 -0.987 13.169 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.574 -2.747 12.413 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.256 -0.703 7.991 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.740 0.354 6.754 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.144 -0.225 6.800 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.380 1.956 8.247 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.814 -0.262 9.556 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.470 1.381 10.061 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.149 1.047 11.541 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.198 1.405 10.184 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.828 -0.695 11.390 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.500 -0.947 9.687 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.734 -2.339 10.252 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -13.533 -0.262 13.001 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.411 -1.082 14.091 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.297 -3.380 11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.152 -2.837 13.337 1.00 0.00 H new ATOM 27 N GLN A 2 -11.316 2.061 6.298 1.00 0.00 N ATOM 28 CA GLN A 2 -10.215 2.724 5.608 1.00 0.00 C ATOM 29 C GLN A 2 -10.537 4.195 5.358 1.00 0.00 C ATOM 30 O GLN A 2 -11.696 4.605 5.420 1.00 0.00 O ATOM 31 CB GLN A 2 -9.919 2.021 4.282 1.00 0.00 C ATOM 32 CG GLN A 2 -11.158 1.768 3.438 1.00 0.00 C ATOM 33 CD GLN A 2 -10.899 1.945 1.955 1.00 0.00 C ATOM 34 OE1 GLN A 2 -9.767 1.810 1.490 1.00 0.00 O ATOM 35 NE2 GLN A 2 -11.950 2.248 1.203 1.00 0.00 N ATOM 0 H GLN A 2 -12.040 1.692 5.681 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.332 2.667 6.245 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.216 2.626 3.709 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -9.428 1.069 4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.518 0.756 3.622 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.950 2.449 3.749 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.870 2.350 1.630 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.837 2.378 0.198 1.00 0.00 H new ATOM 44 N PRO A 3 -9.513 5.006 5.040 1.00 0.00 N ATOM 45 CA PRO A 3 -9.671 6.418 4.746 1.00 0.00 C ATOM 46 C PRO A 3 -9.900 6.617 3.262 1.00 0.00 C ATOM 47 O PRO A 3 -9.570 5.728 2.482 1.00 0.00 O ATOM 48 CB PRO A 3 -8.324 7.015 5.174 1.00 0.00 C ATOM 49 CG PRO A 3 -7.369 5.856 5.295 1.00 0.00 C ATOM 50 CD PRO A 3 -8.114 4.611 4.881 1.00 0.00 C ATOM 0 HA PRO A 3 -10.520 6.878 5.252 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.968 7.738 4.440 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.417 7.544 6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.497 6.010 4.660 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.006 5.763 6.319 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.888 4.327 3.853 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.860 3.759 5.511 1.00 0.00 H new ATOM 58 N ARG A 4 -10.435 7.769 2.852 1.00 0.00 N ATOM 59 CA ARG A 4 -10.649 8.005 1.427 1.00 0.00 C ATOM 60 C ARG A 4 -9.371 7.633 0.680 1.00 0.00 C ATOM 61 O ARG A 4 -8.393 8.380 0.696 1.00 0.00 O ATOM 62 CB ARG A 4 -11.006 9.470 1.170 1.00 0.00 C ATOM 63 CG ARG A 4 -12.378 9.862 1.694 1.00 0.00 C ATOM 64 CD ARG A 4 -12.976 11.005 0.889 1.00 0.00 C ATOM 65 NE ARG A 4 -13.737 11.927 1.730 1.00 0.00 N ATOM 66 CZ ARG A 4 -13.185 12.746 2.621 1.00 0.00 C ATOM 67 NH1 ARG A 4 -11.868 12.762 2.792 1.00 0.00 N ATOM 68 NH2 ARG A 4 -13.950 13.552 3.344 1.00 0.00 N ATOM 0 H ARG A 4 -10.720 8.531 3.467 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.480 7.394 1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.253 10.106 1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.967 9.662 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -13.044 9.000 1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -12.299 10.155 2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -12.178 11.549 0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -13.626 10.601 0.113 1.00 0.00 H new ATOM 0 HE ARG A 4 -14.752 11.943 1.628 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.274 12.144 2.239 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.450 13.392 3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -14.962 13.544 3.217 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.527 14.180 4.027 1.00 0.00 H new ATOM 82 N PRO A 5 -9.352 6.452 0.040 1.00 0.00 N ATOM 83 CA PRO A 5 -8.183 5.966 -0.677 1.00 0.00 C ATOM 84 C PRO A 5 -8.147 6.418 -2.134 1.00 0.00 C ATOM 85 O PRO A 5 -9.163 6.391 -2.828 1.00 0.00 O ATOM 86 CB PRO A 5 -8.353 4.458 -0.536 1.00 0.00 C ATOM 87 CG PRO A 5 -9.824 4.252 -0.644 1.00 0.00 C ATOM 88 CD PRO A 5 -10.463 5.476 -0.027 1.00 0.00 C ATOM 0 HA PRO A 5 -7.239 6.346 -0.286 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.816 3.921 -1.317 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.968 4.100 0.419 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.126 4.137 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.131 3.346 -0.121 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.287 5.848 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.868 5.261 0.962 1.00 0.00 H new ATOM 96 N ALA A 6 -6.970 6.833 -2.590 1.00 0.00 N ATOM 97 CA ALA A 6 -6.800 7.291 -3.963 1.00 0.00 C ATOM 98 C ALA A 6 -6.140 6.213 -4.820 1.00 0.00 C ATOM 99 O ALA A 6 -6.149 5.035 -4.461 1.00 0.00 O ATOM 100 CB ALA A 6 -5.981 8.574 -3.990 1.00 0.00 C ATOM 0 H ALA A 6 -6.119 6.861 -2.028 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.785 7.496 -4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.860 8.907 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.495 9.346 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.000 8.389 -3.551 1.00 0.00 H new ATOM 106 N LYS A 7 -5.565 6.616 -5.951 1.00 0.00 N ATOM 107 CA LYS A 7 -4.902 5.672 -6.841 1.00 0.00 C ATOM 108 C LYS A 7 -3.396 5.709 -6.627 1.00 0.00 C ATOM 109 O LYS A 7 -2.786 6.776 -6.617 1.00 0.00 O ATOM 110 CB LYS A 7 -5.235 5.990 -8.304 1.00 0.00 C ATOM 111 CG LYS A 7 -4.430 5.179 -9.323 1.00 0.00 C ATOM 112 CD LYS A 7 -3.026 5.744 -9.552 1.00 0.00 C ATOM 113 CE LYS A 7 -3.025 7.261 -9.696 1.00 0.00 C ATOM 114 NZ LYS A 7 -2.026 7.725 -10.700 1.00 0.00 N ATOM 0 H LYS A 7 -5.546 7.585 -6.270 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.264 4.670 -6.610 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.297 5.809 -8.470 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.061 7.051 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.350 4.148 -8.979 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.968 5.158 -10.271 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.383 5.461 -8.718 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.600 5.297 -10.450 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.019 7.598 -9.991 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.807 7.717 -8.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.348 8.369 -10.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.517 6.905 -11.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.514 8.226 -11.470 1.00 0.00 H new ATOM 128 N TYR A 8 -2.812 4.530 -6.462 1.00 0.00 N ATOM 129 CA TYR A 8 -1.379 4.392 -6.246 1.00 0.00 C ATOM 130 C TYR A 8 -0.883 3.086 -6.841 1.00 0.00 C ATOM 131 O TYR A 8 -1.674 2.244 -7.259 1.00 0.00 O ATOM 132 CB TYR A 8 -1.051 4.459 -4.752 1.00 0.00 C ATOM 133 CG TYR A 8 -1.265 5.833 -4.158 1.00 0.00 C ATOM 134 CD1 TYR A 8 -0.901 6.975 -4.859 1.00 0.00 C ATOM 135 CD2 TYR A 8 -1.843 5.990 -2.904 1.00 0.00 C ATOM 136 CE1 TYR A 8 -1.106 8.233 -4.332 1.00 0.00 C ATOM 137 CE2 TYR A 8 -2.049 7.247 -2.367 1.00 0.00 C ATOM 138 CZ TYR A 8 -1.680 8.366 -3.085 1.00 0.00 C ATOM 139 OH TYR A 8 -1.886 9.619 -2.556 1.00 0.00 O ATOM 0 H TYR A 8 -3.317 3.644 -6.474 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.871 5.218 -6.745 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.670 3.738 -4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.013 4.162 -4.600 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.449 6.876 -5.835 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.136 5.117 -2.340 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.818 9.110 -4.893 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.497 7.353 -1.390 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.300 9.537 -1.672 1.00 0.00 H new ATOM 149 N LYS A 9 0.428 2.922 -6.894 1.00 0.00 N ATOM 150 CA LYS A 9 1.005 1.713 -7.451 1.00 0.00 C ATOM 151 C LYS A 9 1.790 0.957 -6.385 1.00 0.00 C ATOM 152 O LYS A 9 2.679 1.506 -5.735 1.00 0.00 O ATOM 153 CB LYS A 9 1.897 2.064 -8.640 1.00 0.00 C ATOM 154 CG LYS A 9 2.609 0.866 -9.243 1.00 0.00 C ATOM 155 CD LYS A 9 1.984 0.450 -10.565 1.00 0.00 C ATOM 156 CE LYS A 9 0.526 0.055 -10.393 1.00 0.00 C ATOM 157 NZ LYS A 9 -0.397 1.159 -10.775 1.00 0.00 N ATOM 0 H LYS A 9 1.108 3.606 -6.561 1.00 0.00 H new ATOM 0 HA LYS A 9 0.202 1.064 -7.800 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.290 2.540 -9.410 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.640 2.795 -8.322 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.661 1.107 -9.397 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.572 0.031 -8.544 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.058 1.271 -11.278 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.542 -0.387 -10.985 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.313 -0.823 -11.003 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.346 -0.226 -9.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.674 1.689 -9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.083 1.798 -11.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.245 0.762 -11.227 1.00 0.00 H new ATOM 171 N PHE A 10 1.426 -0.307 -6.207 1.00 0.00 N ATOM 172 CA PHE A 10 2.054 -1.169 -5.216 1.00 0.00 C ATOM 173 C PHE A 10 1.766 -2.630 -5.546 1.00 0.00 C ATOM 174 O PHE A 10 0.987 -2.920 -6.450 1.00 0.00 O ATOM 175 CB PHE A 10 1.529 -0.830 -3.810 1.00 0.00 C ATOM 176 CG PHE A 10 0.568 -1.851 -3.260 1.00 0.00 C ATOM 177 CD1 PHE A 10 -0.503 -2.292 -4.022 1.00 0.00 C ATOM 178 CD2 PHE A 10 0.746 -2.382 -1.995 1.00 0.00 C ATOM 179 CE1 PHE A 10 -1.375 -3.243 -3.537 1.00 0.00 C ATOM 180 CE2 PHE A 10 -0.128 -3.332 -1.501 1.00 0.00 C ATOM 181 CZ PHE A 10 -1.189 -3.763 -2.275 1.00 0.00 C ATOM 0 H PHE A 10 0.688 -0.762 -6.745 1.00 0.00 H new ATOM 0 HA PHE A 10 3.132 -1.006 -5.235 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.375 -0.736 -3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.035 0.141 -3.841 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.656 -1.884 -5.010 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.576 -2.051 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.202 -3.580 -4.145 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.018 -3.737 -0.511 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.871 -4.507 -1.891 1.00 0.00 H new ATOM 191 N THR A 11 2.375 -3.544 -4.800 1.00 0.00 N ATOM 192 CA THR A 11 2.148 -4.968 -5.019 1.00 0.00 C ATOM 193 C THR A 11 1.545 -5.631 -3.777 1.00 0.00 C ATOM 194 O THR A 11 2.208 -5.753 -2.747 1.00 0.00 O ATOM 195 CB THR A 11 3.458 -5.662 -5.395 1.00 0.00 C ATOM 196 OG1 THR A 11 4.074 -5.009 -6.491 1.00 0.00 O ATOM 197 CG2 THR A 11 3.279 -7.117 -5.768 1.00 0.00 C ATOM 0 H THR A 11 3.025 -3.328 -4.044 1.00 0.00 H new ATOM 0 HA THR A 11 1.438 -5.071 -5.840 1.00 0.00 H new ATOM 0 HB THR A 11 4.081 -5.608 -4.502 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.506 -5.096 -7.285 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.247 -7.549 -6.024 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.851 -7.659 -4.924 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.610 -7.193 -6.625 1.00 0.00 H new ATOM 205 N ASP A 12 0.290 -6.078 -3.889 1.00 0.00 N ATOM 206 CA ASP A 12 -0.398 -6.754 -2.783 1.00 0.00 C ATOM 207 C ASP A 12 0.474 -7.877 -2.226 1.00 0.00 C ATOM 208 O ASP A 12 1.562 -8.140 -2.737 1.00 0.00 O ATOM 209 CB ASP A 12 -1.729 -7.330 -3.270 1.00 0.00 C ATOM 210 CG ASP A 12 -2.695 -6.252 -3.720 1.00 0.00 C ATOM 211 OD1 ASP A 12 -3.464 -5.751 -2.873 1.00 0.00 O ATOM 212 OD2 ASP A 12 -2.683 -5.909 -4.921 1.00 0.00 O ATOM 0 H ASP A 12 -0.271 -5.984 -4.735 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.588 -6.027 -1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.544 -8.016 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.185 -7.911 -2.469 1.00 0.00 H new ATOM 217 N VAL A 13 -0.007 -8.540 -1.183 1.00 0.00 N ATOM 218 CA VAL A 13 0.739 -9.633 -0.572 1.00 0.00 C ATOM 219 C VAL A 13 0.577 -10.932 -1.354 1.00 0.00 C ATOM 220 O VAL A 13 1.264 -11.918 -1.088 1.00 0.00 O ATOM 221 CB VAL A 13 0.297 -9.870 0.882 1.00 0.00 C ATOM 222 CG1 VAL A 13 -1.155 -10.311 0.916 1.00 0.00 C ATOM 223 CG2 VAL A 13 1.194 -10.900 1.553 1.00 0.00 C ATOM 0 H VAL A 13 -0.906 -8.342 -0.744 1.00 0.00 H new ATOM 0 HA VAL A 13 1.788 -9.336 -0.587 1.00 0.00 H new ATOM 0 HB VAL A 13 0.389 -8.936 1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.461 -10.477 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.781 -9.537 0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.267 -11.236 0.351 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.865 -11.054 2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.136 -11.842 1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.224 -10.542 1.551 1.00 0.00 H new ATOM 233 N ASN A 14 -0.343 -10.930 -2.306 1.00 0.00 N ATOM 234 CA ASN A 14 -0.608 -12.109 -3.112 1.00 0.00 C ATOM 235 C ASN A 14 0.076 -12.030 -4.476 1.00 0.00 C ATOM 236 O ASN A 14 -0.052 -12.941 -5.294 1.00 0.00 O ATOM 237 CB ASN A 14 -2.112 -12.261 -3.283 1.00 0.00 C ATOM 238 CG ASN A 14 -2.568 -13.702 -3.168 1.00 0.00 C ATOM 239 OD1 ASN A 14 -3.048 -14.293 -4.136 1.00 0.00 O ATOM 240 ND2 ASN A 14 -2.418 -14.277 -1.980 1.00 0.00 N ATOM 0 H ASN A 14 -0.920 -10.122 -2.539 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.199 -12.979 -2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.622 -11.661 -2.530 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.405 -11.867 -4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.705 -15.246 -1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.015 -13.750 -1.205 1.00 0.00 H new ATOM 247 N GLY A 15 0.805 -10.944 -4.717 1.00 0.00 N ATOM 248 CA GLY A 15 1.495 -10.786 -5.985 1.00 0.00 C ATOM 249 C GLY A 15 0.839 -9.761 -6.892 1.00 0.00 C ATOM 250 O GLY A 15 1.461 -9.278 -7.839 1.00 0.00 O ATOM 0 H GLY A 15 0.930 -10.174 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.527 -10.489 -5.797 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.528 -11.748 -6.497 1.00 0.00 H new ATOM 254 N GLU A 16 -0.415 -9.423 -6.607 1.00 0.00 N ATOM 255 CA GLU A 16 -1.141 -8.447 -7.412 1.00 0.00 C ATOM 256 C GLU A 16 -0.516 -7.064 -7.265 1.00 0.00 C ATOM 257 O GLU A 16 0.277 -6.831 -6.355 1.00 0.00 O ATOM 258 CB GLU A 16 -2.613 -8.403 -6.998 1.00 0.00 C ATOM 259 CG GLU A 16 -3.234 -9.777 -6.813 1.00 0.00 C ATOM 260 CD GLU A 16 -4.648 -9.856 -7.355 1.00 0.00 C ATOM 261 OE1 GLU A 16 -5.381 -8.850 -7.250 1.00 0.00 O ATOM 262 OE2 GLU A 16 -5.022 -10.923 -7.885 1.00 0.00 O ATOM 0 H GLU A 16 -0.948 -9.809 -5.828 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.079 -8.750 -8.457 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.703 -7.844 -6.066 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.178 -7.857 -7.753 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.615 -10.522 -7.313 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.241 -10.029 -5.752 1.00 0.00 H new ATOM 269 N THR A 17 -0.871 -6.151 -8.165 1.00 0.00 N ATOM 270 CA THR A 17 -0.330 -4.797 -8.123 1.00 0.00 C ATOM 271 C THR A 17 -1.386 -3.767 -8.509 1.00 0.00 C ATOM 272 O THR A 17 -1.668 -3.568 -9.690 1.00 0.00 O ATOM 273 CB THR A 17 0.881 -4.683 -9.053 1.00 0.00 C ATOM 274 OG1 THR A 17 1.900 -5.586 -8.661 1.00 0.00 O ATOM 275 CG2 THR A 17 1.488 -3.297 -9.091 1.00 0.00 C ATOM 0 H THR A 17 -1.527 -6.323 -8.927 1.00 0.00 H new ATOM 0 HA THR A 17 -0.016 -4.592 -7.099 1.00 0.00 H new ATOM 0 HB THR A 17 0.500 -4.919 -10.047 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.665 -5.500 -9.268 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.341 -3.292 -9.770 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.742 -2.583 -9.440 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.819 -3.017 -8.091 1.00 0.00 H new ATOM 283 N LYS A 18 -1.968 -3.115 -7.505 1.00 0.00 N ATOM 284 CA LYS A 18 -2.998 -2.109 -7.742 1.00 0.00 C ATOM 285 C LYS A 18 -2.825 -0.901 -6.824 1.00 0.00 C ATOM 286 O LYS A 18 -1.739 -0.649 -6.307 1.00 0.00 O ATOM 287 CB LYS A 18 -4.381 -2.726 -7.532 1.00 0.00 C ATOM 288 CG LYS A 18 -5.329 -2.474 -8.692 1.00 0.00 C ATOM 289 CD LYS A 18 -5.530 -3.731 -9.523 1.00 0.00 C ATOM 290 CE LYS A 18 -4.219 -4.233 -10.105 1.00 0.00 C ATOM 291 NZ LYS A 18 -4.432 -5.318 -11.102 1.00 0.00 N ATOM 0 H LYS A 18 -1.744 -3.266 -6.521 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.900 -1.764 -8.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.274 -3.801 -7.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.818 -2.321 -6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.290 -2.130 -8.311 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.933 -1.678 -9.322 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.976 -4.510 -8.904 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.232 -3.525 -10.331 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.691 -3.405 -10.578 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.582 -4.600 -9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.513 -5.632 -11.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.913 -6.119 -10.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.019 -4.961 -11.883 1.00 0.00 H new ATOM 305 N THR A 19 -3.912 -0.156 -6.625 1.00 0.00 N ATOM 306 CA THR A 19 -3.891 1.019 -5.769 1.00 0.00 C ATOM 307 C THR A 19 -3.972 0.615 -4.328 1.00 0.00 C ATOM 308 O THR A 19 -4.829 -0.176 -3.934 1.00 0.00 O ATOM 309 CB THR A 19 -5.021 1.946 -6.141 1.00 0.00 C ATOM 310 OG1 THR A 19 -6.281 1.364 -5.856 1.00 0.00 O ATOM 311 CG2 THR A 19 -4.963 2.262 -7.597 1.00 0.00 C ATOM 0 H THR A 19 -4.819 -0.350 -7.049 1.00 0.00 H new ATOM 0 HA THR A 19 -2.951 1.551 -5.914 1.00 0.00 H new ATOM 0 HB THR A 19 -4.908 2.855 -5.550 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.169 0.648 -5.196 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.783 2.932 -7.857 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.013 2.745 -7.827 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.051 1.341 -8.173 1.00 0.00 H new ATOM 319 N TRP A 20 -3.030 1.105 -3.557 1.00 0.00 N ATOM 320 CA TRP A 20 -2.955 0.729 -2.176 1.00 0.00 C ATOM 321 C TRP A 20 -2.350 1.820 -1.302 1.00 0.00 C ATOM 322 O TRP A 20 -1.298 2.376 -1.616 1.00 0.00 O ATOM 323 CB TRP A 20 -2.126 -0.533 -2.147 1.00 0.00 C ATOM 324 CG TRP A 20 -2.353 -1.406 -0.952 1.00 0.00 C ATOM 325 CD1 TRP A 20 -3.337 -2.337 -0.785 1.00 0.00 C ATOM 326 CD2 TRP A 20 -1.564 -1.442 0.237 1.00 0.00 C ATOM 327 NE1 TRP A 20 -3.209 -2.942 0.442 1.00 0.00 N ATOM 328 CE2 TRP A 20 -2.129 -2.407 1.089 1.00 0.00 C ATOM 329 CE3 TRP A 20 -0.435 -0.747 0.662 1.00 0.00 C ATOM 330 CZ2 TRP A 20 -1.602 -2.693 2.344 1.00 0.00 C ATOM 331 CZ3 TRP A 20 0.091 -1.031 1.908 1.00 0.00 C ATOM 332 CH2 TRP A 20 -0.493 -1.997 2.737 1.00 0.00 C ATOM 0 H TRP A 20 -2.312 1.760 -3.865 1.00 0.00 H new ATOM 0 HA TRP A 20 -3.951 0.570 -1.763 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -2.338 -1.111 -3.047 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -1.072 -0.259 -2.184 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.104 -2.565 -1.511 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -3.820 -3.671 0.810 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.021 0.000 0.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.052 -3.437 2.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.967 -0.499 2.248 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.059 -2.196 3.706 1.00 0.00 H new ATOM 343 N THR A 21 -3.020 2.100 -0.193 1.00 0.00 N ATOM 344 CA THR A 21 -2.562 3.099 0.762 1.00 0.00 C ATOM 345 C THR A 21 -2.594 2.503 2.166 1.00 0.00 C ATOM 346 O THR A 21 -1.639 2.614 2.935 1.00 0.00 O ATOM 347 CB THR A 21 -3.438 4.356 0.691 1.00 0.00 C ATOM 348 OG1 THR A 21 -2.887 5.395 1.480 1.00 0.00 O ATOM 349 CG2 THR A 21 -4.859 4.128 1.161 1.00 0.00 C ATOM 0 H THR A 21 -3.893 1.643 0.069 1.00 0.00 H new ATOM 0 HA THR A 21 -1.540 3.389 0.516 1.00 0.00 H new ATOM 0 HB THR A 21 -3.463 4.629 -0.364 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.459 6.189 1.421 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.422 5.058 1.084 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.330 3.366 0.540 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.850 3.795 2.199 1.00 0.00 H new ATOM 357 N GLY A 22 -3.709 1.853 2.469 1.00 0.00 N ATOM 358 CA GLY A 22 -3.904 1.204 3.749 1.00 0.00 C ATOM 359 C GLY A 22 -5.102 0.272 3.689 1.00 0.00 C ATOM 360 O GLY A 22 -6.119 0.514 4.340 1.00 0.00 O ATOM 0 H GLY A 22 -4.501 1.763 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.010 0.642 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.056 1.954 4.525 1.00 0.00 H new ATOM 364 N GLN A 23 -4.997 -0.775 2.871 1.00 0.00 N ATOM 365 CA GLN A 23 -6.095 -1.722 2.686 1.00 0.00 C ATOM 366 C GLN A 23 -6.198 -2.706 3.849 1.00 0.00 C ATOM 367 O GLN A 23 -7.044 -2.554 4.730 1.00 0.00 O ATOM 368 CB GLN A 23 -5.918 -2.482 1.359 1.00 0.00 C ATOM 369 CG GLN A 23 -7.213 -2.655 0.583 1.00 0.00 C ATOM 370 CD GLN A 23 -7.305 -4.003 -0.104 1.00 0.00 C ATOM 371 OE1 GLN A 23 -6.311 -4.524 -0.611 1.00 0.00 O ATOM 372 NE2 GLN A 23 -8.503 -4.576 -0.125 1.00 0.00 N ATOM 0 H GLN A 23 -4.162 -0.988 2.326 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.024 -1.152 2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.199 -1.949 0.737 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.493 -3.464 1.566 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.058 -2.539 1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.293 -1.865 -0.163 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.300 -4.108 0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.626 -5.484 -0.574 1.00 0.00 H new ATOM 381 N GLY A 24 -5.339 -3.713 3.844 1.00 0.00 N ATOM 382 CA GLY A 24 -5.348 -4.711 4.894 1.00 0.00 C ATOM 383 C GLY A 24 -4.142 -5.609 4.793 1.00 0.00 C ATOM 384 O GLY A 24 -3.307 -5.649 5.697 1.00 0.00 O ATOM 0 H GLY A 24 -4.630 -3.858 3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.361 -4.220 5.867 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.258 -5.308 4.826 1.00 0.00 H new ATOM 388 N ARG A 25 -4.031 -6.309 3.671 1.00 0.00 N ATOM 389 CA ARG A 25 -2.896 -7.181 3.438 1.00 0.00 C ATOM 390 C ARG A 25 -1.643 -6.331 3.308 1.00 0.00 C ATOM 391 O ARG A 25 -1.569 -5.458 2.445 1.00 0.00 O ATOM 392 CB ARG A 25 -3.104 -8.019 2.172 1.00 0.00 C ATOM 393 CG ARG A 25 -2.802 -7.275 0.876 1.00 0.00 C ATOM 394 CD ARG A 25 -3.613 -7.824 -0.287 1.00 0.00 C ATOM 395 NE ARG A 25 -5.037 -7.910 0.030 1.00 0.00 N ATOM 396 CZ ARG A 25 -5.922 -8.574 -0.710 1.00 0.00 C ATOM 397 NH1 ARG A 25 -5.536 -9.210 -1.809 1.00 0.00 N ATOM 398 NH2 ARG A 25 -7.198 -8.602 -0.350 1.00 0.00 N ATOM 0 H ARG A 25 -4.713 -6.288 2.913 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.791 -7.868 4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.470 -8.904 2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.136 -8.368 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.021 -6.215 1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.739 -7.355 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.474 -7.185 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.241 -8.813 -0.554 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.372 -7.433 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.556 -9.192 -2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.219 -9.717 -2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.501 -8.115 0.493 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.877 -9.111 -0.917 1.00 0.00 H new ATOM 412 N THR A 26 -0.664 -6.572 4.162 1.00 0.00 N ATOM 413 CA THR A 26 0.560 -5.799 4.114 1.00 0.00 C ATOM 414 C THR A 26 1.663 -6.591 3.437 1.00 0.00 C ATOM 415 O THR A 26 2.463 -7.249 4.102 1.00 0.00 O ATOM 416 CB THR A 26 0.992 -5.375 5.517 1.00 0.00 C ATOM 417 OG1 THR A 26 0.028 -5.760 6.482 1.00 0.00 O ATOM 418 CG2 THR A 26 1.195 -3.880 5.637 1.00 0.00 C ATOM 0 H THR A 26 -0.693 -7.288 4.888 1.00 0.00 H new ATOM 0 HA THR A 26 0.370 -4.899 3.530 1.00 0.00 H new ATOM 0 HB THR A 26 1.942 -5.878 5.698 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.326 -5.480 7.372 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.501 -3.635 6.654 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.968 -3.561 4.938 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.262 -3.366 5.405 1.00 0.00 H new ATOM 426 N PRO A 27 1.725 -6.536 2.095 1.00 0.00 N ATOM 427 CA PRO A 27 2.738 -7.246 1.326 1.00 0.00 C ATOM 428 C PRO A 27 4.108 -7.143 1.989 1.00 0.00 C ATOM 429 O PRO A 27 4.432 -6.131 2.607 1.00 0.00 O ATOM 430 CB PRO A 27 2.718 -6.542 -0.044 1.00 0.00 C ATOM 431 CG PRO A 27 1.721 -5.431 0.074 1.00 0.00 C ATOM 432 CD PRO A 27 0.823 -5.784 1.218 1.00 0.00 C ATOM 0 HA PRO A 27 2.538 -8.315 1.249 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.705 -6.155 -0.297 1.00 0.00 H new ATOM 0 HB3 PRO A 27 2.435 -7.237 -0.835 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.221 -4.479 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 27 1.150 -5.323 -0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.421 -4.898 1.710 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -0.029 -6.384 0.898 1.00 0.00 H new ATOM 440 N LYS A 28 4.888 -8.210 1.891 1.00 0.00 N ATOM 441 CA LYS A 28 6.209 -8.264 2.515 1.00 0.00 C ATOM 442 C LYS A 28 7.007 -6.971 2.321 1.00 0.00 C ATOM 443 O LYS A 28 7.468 -6.378 3.297 1.00 0.00 O ATOM 444 CB LYS A 28 6.990 -9.466 1.980 1.00 0.00 C ATOM 445 CG LYS A 28 6.170 -10.752 1.920 1.00 0.00 C ATOM 446 CD LYS A 28 5.152 -10.838 3.055 1.00 0.00 C ATOM 447 CE LYS A 28 4.908 -12.278 3.476 1.00 0.00 C ATOM 448 NZ LYS A 28 3.769 -12.393 4.428 1.00 0.00 N ATOM 0 H LYS A 28 4.630 -9.056 1.383 1.00 0.00 H new ATOM 0 HA LYS A 28 6.057 -8.377 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.358 -9.233 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.863 -9.631 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.651 -10.806 0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.839 -11.611 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.509 -10.263 3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.212 -10.386 2.737 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.706 -12.885 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.810 -12.679 3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.635 -13.390 4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.972 -11.835 5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.903 -12.035 3.978 1.00 0.00 H new ATOM 462 N PRO A 29 7.185 -6.504 1.073 1.00 0.00 N ATOM 463 CA PRO A 29 7.935 -5.271 0.806 1.00 0.00 C ATOM 464 C PRO A 29 7.308 -4.057 1.489 1.00 0.00 C ATOM 465 O PRO A 29 7.955 -3.371 2.285 1.00 0.00 O ATOM 466 CB PRO A 29 7.870 -5.123 -0.720 1.00 0.00 C ATOM 467 CG PRO A 29 6.737 -5.992 -1.151 1.00 0.00 C ATOM 468 CD PRO A 29 6.681 -7.123 -0.164 1.00 0.00 C ATOM 0 HA PRO A 29 8.953 -5.325 1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 29 7.702 -4.085 -1.008 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.805 -5.435 -1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.800 -5.435 -1.159 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.895 -6.365 -2.163 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.667 -7.503 -0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.301 -7.964 -0.477 1.00 0.00 H new ATOM 476 N ILE A 30 6.044 -3.801 1.176 1.00 0.00 N ATOM 477 CA ILE A 30 5.323 -2.676 1.758 1.00 0.00 C ATOM 478 C ILE A 30 5.246 -2.794 3.276 1.00 0.00 C ATOM 479 O ILE A 30 5.222 -1.789 3.987 1.00 0.00 O ATOM 480 CB ILE A 30 3.895 -2.576 1.191 1.00 0.00 C ATOM 481 CG1 ILE A 30 3.936 -2.517 -0.342 1.00 0.00 C ATOM 482 CG2 ILE A 30 3.175 -1.366 1.773 1.00 0.00 C ATOM 483 CD1 ILE A 30 3.883 -1.114 -0.911 1.00 0.00 C ATOM 0 H ILE A 30 5.496 -4.359 0.521 1.00 0.00 H new ATOM 0 HA ILE A 30 5.878 -1.775 1.496 1.00 0.00 H new ATOM 0 HB ILE A 30 3.336 -3.466 1.479 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.848 -3.003 -0.689 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.098 -3.090 -0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.167 -1.310 1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.120 -1.462 2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.722 -0.459 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.917 -1.161 -1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.959 -0.629 -0.597 1.00 0.00 H new ATOM 0 HD13 ILE A 30 4.736 -0.541 -0.546 1.00 0.00 H new ATOM 495 N ALA A 31 5.201 -4.028 3.768 1.00 0.00 N ATOM 496 CA ALA A 31 5.119 -4.277 5.202 1.00 0.00 C ATOM 497 C ALA A 31 6.255 -3.584 5.942 1.00 0.00 C ATOM 498 O ALA A 31 6.037 -2.936 6.964 1.00 0.00 O ATOM 499 CB ALA A 31 5.141 -5.773 5.479 1.00 0.00 C ATOM 0 H ALA A 31 5.220 -4.871 3.194 1.00 0.00 H new ATOM 0 HA ALA A 31 4.178 -3.865 5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.079 -5.945 6.554 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.292 -6.247 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.068 -6.200 5.096 1.00 0.00 H new ATOM 505 N GLN A 32 7.466 -3.716 5.415 1.00 0.00 N ATOM 506 CA GLN A 32 8.632 -3.092 6.025 1.00 0.00 C ATOM 507 C GLN A 32 8.493 -1.574 6.018 1.00 0.00 C ATOM 508 O GLN A 32 8.775 -0.909 7.015 1.00 0.00 O ATOM 509 CB GLN A 32 9.906 -3.502 5.285 1.00 0.00 C ATOM 510 CG GLN A 32 10.081 -5.006 5.159 1.00 0.00 C ATOM 511 CD GLN A 32 11.001 -5.392 4.017 1.00 0.00 C ATOM 512 OE1 GLN A 32 10.748 -6.360 3.300 1.00 0.00 O ATOM 513 NE2 GLN A 32 12.078 -4.633 3.843 1.00 0.00 N ATOM 0 H GLN A 32 7.665 -4.249 4.568 1.00 0.00 H new ATOM 0 HA GLN A 32 8.699 -3.433 7.058 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.894 -3.062 4.288 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.768 -3.087 5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.481 -5.401 6.093 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.106 -5.470 5.008 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.248 -3.840 4.461 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.734 -4.844 3.091 1.00 0.00 H new ATOM 522 N ALA A 33 8.055 -1.032 4.885 1.00 0.00 N ATOM 523 CA ALA A 33 7.880 0.410 4.749 1.00 0.00 C ATOM 524 C ALA A 33 6.771 0.923 5.662 1.00 0.00 C ATOM 525 O ALA A 33 6.949 1.910 6.375 1.00 0.00 O ATOM 526 CB ALA A 33 7.581 0.769 3.302 1.00 0.00 C ATOM 0 H ALA A 33 7.816 -1.568 4.051 1.00 0.00 H new ATOM 0 HA ALA A 33 8.810 0.892 5.050 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.453 1.848 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.409 0.449 2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.667 0.268 2.984 1.00 0.00 H new ATOM 532 N LEU A 34 5.625 0.250 5.632 1.00 0.00 N ATOM 533 CA LEU A 34 4.487 0.643 6.456 1.00 0.00 C ATOM 534 C LEU A 34 4.760 0.373 7.931 1.00 0.00 C ATOM 535 O LEU A 34 4.417 1.181 8.794 1.00 0.00 O ATOM 536 CB LEU A 34 3.228 -0.105 6.011 1.00 0.00 C ATOM 537 CG LEU A 34 2.345 0.655 5.020 1.00 0.00 C ATOM 538 CD1 LEU A 34 1.101 -0.154 4.690 1.00 0.00 C ATOM 539 CD2 LEU A 34 1.968 2.019 5.580 1.00 0.00 C ATOM 0 H LEU A 34 5.460 -0.569 5.047 1.00 0.00 H new ATOM 0 HA LEU A 34 4.331 1.714 6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.526 -1.051 5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.635 -0.346 6.893 1.00 0.00 H new ATOM 0 HG LEU A 34 2.908 0.808 4.099 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.483 0.401 3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.393 -1.106 4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.534 -0.337 5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.340 2.546 4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.422 1.890 6.514 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.872 2.599 5.765 1.00 0.00 H new ATOM 551 N ALA A 35 5.380 -0.766 8.214 1.00 0.00 N ATOM 552 CA ALA A 35 5.700 -1.140 9.587 1.00 0.00 C ATOM 553 C ALA A 35 6.634 -0.120 10.229 1.00 0.00 C ATOM 554 O ALA A 35 6.701 -0.011 11.453 1.00 0.00 O ATOM 555 CB ALA A 35 6.324 -2.527 9.627 1.00 0.00 C ATOM 0 H ALA A 35 5.671 -1.446 7.512 1.00 0.00 H new ATOM 0 HA ALA A 35 4.772 -1.156 10.158 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.557 -2.792 10.658 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.623 -3.253 9.216 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.240 -2.531 9.036 1.00 0.00 H new ATOM 561 N GLU A 36 7.351 0.630 9.397 1.00 0.00 N ATOM 562 CA GLU A 36 8.276 1.644 9.889 1.00 0.00 C ATOM 563 C GLU A 36 7.522 2.873 10.398 1.00 0.00 C ATOM 564 O GLU A 36 8.090 3.714 11.095 1.00 0.00 O ATOM 565 CB GLU A 36 9.252 2.053 8.784 1.00 0.00 C ATOM 566 CG GLU A 36 10.480 1.161 8.694 1.00 0.00 C ATOM 567 CD GLU A 36 11.219 1.051 10.013 1.00 0.00 C ATOM 568 OE1 GLU A 36 11.252 2.052 10.760 1.00 0.00 O ATOM 569 OE2 GLU A 36 11.765 -0.035 10.300 1.00 0.00 O ATOM 0 H GLU A 36 7.309 0.554 8.381 1.00 0.00 H new ATOM 0 HA GLU A 36 8.836 1.215 10.720 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.731 2.037 7.827 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.572 3.081 8.956 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.178 0.166 8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.156 1.555 7.935 1.00 0.00 H new ATOM 576 N GLY A 37 6.240 2.970 10.049 1.00 0.00 N ATOM 577 CA GLY A 37 5.436 4.098 10.485 1.00 0.00 C ATOM 578 C GLY A 37 5.069 5.036 9.349 1.00 0.00 C ATOM 579 O GLY A 37 4.273 5.956 9.532 1.00 0.00 O ATOM 0 H GLY A 37 5.746 2.288 9.473 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.524 3.728 10.953 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.982 4.654 11.247 1.00 0.00 H new ATOM 583 N LYS A 38 5.649 4.808 8.173 1.00 0.00 N ATOM 584 CA LYS A 38 5.374 5.647 7.012 1.00 0.00 C ATOM 585 C LYS A 38 4.204 5.099 6.200 1.00 0.00 C ATOM 586 O LYS A 38 3.932 3.899 6.215 1.00 0.00 O ATOM 587 CB LYS A 38 6.617 5.752 6.127 1.00 0.00 C ATOM 588 CG LYS A 38 7.888 6.066 6.900 1.00 0.00 C ATOM 589 CD LYS A 38 8.051 7.562 7.118 1.00 0.00 C ATOM 590 CE LYS A 38 8.424 8.275 5.829 1.00 0.00 C ATOM 591 NZ LYS A 38 9.899 8.402 5.670 1.00 0.00 N ATOM 0 H LYS A 38 6.310 4.051 8.000 1.00 0.00 H new ATOM 0 HA LYS A 38 5.105 6.640 7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.751 4.813 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.456 6.528 5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.864 5.557 7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.751 5.680 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.122 7.977 7.509 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.821 7.740 7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.013 7.728 4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.971 9.266 5.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.111 8.894 4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.288 8.946 6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.329 7.455 5.654 1.00 0.00 H new ATOM 605 N SER A 39 3.521 5.989 5.487 1.00 0.00 N ATOM 606 CA SER A 39 2.384 5.603 4.659 1.00 0.00 C ATOM 607 C SER A 39 2.841 5.267 3.243 1.00 0.00 C ATOM 608 O SER A 39 4.021 5.388 2.915 1.00 0.00 O ATOM 609 CB SER A 39 1.351 6.731 4.618 1.00 0.00 C ATOM 610 OG SER A 39 0.079 6.243 4.227 1.00 0.00 O ATOM 0 H SER A 39 3.736 6.986 5.466 1.00 0.00 H new ATOM 0 HA SER A 39 1.926 4.717 5.098 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.279 7.198 5.600 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.678 7.503 3.921 1.00 0.00 H new ATOM 0 HG SER A 39 -0.564 6.982 4.210 1.00 0.00 H new ATOM 616 N LEU A 40 1.899 4.842 2.413 1.00 0.00 N ATOM 617 CA LEU A 40 2.193 4.481 1.030 1.00 0.00 C ATOM 618 C LEU A 40 2.657 5.683 0.215 1.00 0.00 C ATOM 619 O LEU A 40 3.194 5.533 -0.883 1.00 0.00 O ATOM 620 CB LEU A 40 0.960 3.862 0.387 1.00 0.00 C ATOM 621 CG LEU A 40 0.887 2.347 0.511 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.074 1.708 -0.193 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.841 1.933 1.976 1.00 0.00 C ATOM 0 H LEU A 40 0.918 4.738 2.674 1.00 0.00 H new ATOM 0 HA LEU A 40 3.007 3.757 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.070 4.296 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.941 4.130 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.028 1.999 0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.013 0.624 -0.099 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.062 1.982 -1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.000 2.060 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.789 0.846 2.046 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.739 2.286 2.482 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.038 2.369 2.450 1.00 0.00 H new ATOM 635 N ASP A 41 2.443 6.872 0.757 1.00 0.00 N ATOM 636 CA ASP A 41 2.835 8.105 0.080 1.00 0.00 C ATOM 637 C ASP A 41 4.303 8.058 -0.341 1.00 0.00 C ATOM 638 O ASP A 41 4.712 8.749 -1.273 1.00 0.00 O ATOM 639 CB ASP A 41 2.593 9.309 0.991 1.00 0.00 C ATOM 640 CG ASP A 41 1.197 9.880 0.837 1.00 0.00 C ATOM 641 OD1 ASP A 41 0.243 9.087 0.700 1.00 0.00 O ATOM 642 OD2 ASP A 41 1.059 11.122 0.852 1.00 0.00 O ATOM 0 H ASP A 41 2.000 7.012 1.665 1.00 0.00 H new ATOM 0 HA ASP A 41 2.224 8.205 -0.817 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.749 9.013 2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.326 10.084 0.767 1.00 0.00 H new ATOM 647 N ASP A 42 5.089 7.234 0.346 1.00 0.00 N ATOM 648 CA ASP A 42 6.506 7.096 0.034 1.00 0.00 C ATOM 649 C ASP A 42 6.700 6.376 -1.298 1.00 0.00 C ATOM 650 O ASP A 42 7.600 6.709 -2.069 1.00 0.00 O ATOM 651 CB ASP A 42 7.224 6.333 1.149 1.00 0.00 C ATOM 652 CG ASP A 42 8.732 6.448 1.049 1.00 0.00 C ATOM 653 OD1 ASP A 42 9.289 6.051 0.004 1.00 0.00 O ATOM 654 OD2 ASP A 42 9.356 6.935 2.015 1.00 0.00 O ATOM 0 H ASP A 42 4.768 6.653 1.121 1.00 0.00 H new ATOM 0 HA ASP A 42 6.935 8.095 -0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.897 6.715 2.116 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.939 5.282 1.108 1.00 0.00 H new ATOM 659 N PHE A 43 5.849 5.387 -1.563 1.00 0.00 N ATOM 660 CA PHE A 43 5.928 4.623 -2.804 1.00 0.00 C ATOM 661 C PHE A 43 4.736 4.915 -3.711 1.00 0.00 C ATOM 662 O PHE A 43 4.406 4.118 -4.589 1.00 0.00 O ATOM 663 CB PHE A 43 5.991 3.121 -2.506 1.00 0.00 C ATOM 664 CG PHE A 43 6.973 2.749 -1.429 1.00 0.00 C ATOM 665 CD1 PHE A 43 8.076 3.547 -1.162 1.00 0.00 C ATOM 666 CD2 PHE A 43 6.791 1.595 -0.684 1.00 0.00 C ATOM 667 CE1 PHE A 43 8.977 3.199 -0.173 1.00 0.00 C ATOM 668 CE2 PHE A 43 7.688 1.243 0.305 1.00 0.00 C ATOM 669 CZ PHE A 43 8.783 2.046 0.561 1.00 0.00 C ATOM 0 H PHE A 43 5.099 5.097 -0.936 1.00 0.00 H new ATOM 0 HA PHE A 43 6.838 4.927 -3.320 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.999 2.778 -2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.254 2.591 -3.421 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.232 4.450 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.937 0.963 -0.879 1.00 0.00 H new ATOM 0 HE1 PHE A 43 9.832 3.829 0.025 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.534 0.341 0.878 1.00 0.00 H new ATOM 0 HZ PHE A 43 9.486 1.772 1.334 1.00 0.00 H new ATOM 679 N LEU A 44 4.091 6.058 -3.497 1.00 0.00 N ATOM 680 CA LEU A 44 2.937 6.440 -4.302 1.00 0.00 C ATOM 681 C LEU A 44 3.317 6.569 -5.775 1.00 0.00 C ATOM 682 O LEU A 44 4.288 7.242 -6.120 1.00 0.00 O ATOM 683 CB LEU A 44 2.340 7.755 -3.788 1.00 0.00 C ATOM 684 CG LEU A 44 3.039 9.030 -4.268 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.486 9.464 -5.618 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.877 10.141 -3.242 1.00 0.00 C ATOM 0 H LEU A 44 4.347 6.733 -2.776 1.00 0.00 H new ATOM 0 HA LEU A 44 2.186 5.655 -4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 44 1.293 7.800 -4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.358 7.740 -2.698 1.00 0.00 H new ATOM 0 HG LEU A 44 4.102 8.820 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.994 10.372 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 44 2.650 8.673 -6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.417 9.659 -5.528 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.379 11.041 -3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.817 10.350 -3.097 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.318 9.829 -2.295 1.00 0.00 H new ATOM 698 N ILE A 45 2.543 5.916 -6.638 1.00 0.00 N ATOM 699 CA ILE A 45 2.792 5.953 -8.077 1.00 0.00 C ATOM 700 C ILE A 45 4.264 5.707 -8.395 1.00 0.00 C ATOM 701 O ILE A 45 4.637 4.532 -8.595 1.00 0.00 O ATOM 702 CB ILE A 45 2.363 7.302 -8.686 1.00 0.00 C ATOM 703 CG1 ILE A 45 0.936 7.648 -8.258 1.00 0.00 C ATOM 704 CG2 ILE A 45 2.471 7.259 -10.203 1.00 0.00 C ATOM 705 CD1 ILE A 45 -0.083 6.596 -8.641 1.00 0.00 C ATOM 706 OXT ILE A 45 5.031 6.692 -8.443 1.00 0.00 O ATOM 0 H ILE A 45 1.737 5.354 -6.365 1.00 0.00 H new ATOM 0 HA ILE A 45 2.195 5.155 -8.519 1.00 0.00 H new ATOM 0 HB ILE A 45 3.032 8.079 -8.317 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.913 7.787 -7.177 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.651 8.599 -8.708 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.164 8.220 -10.617 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.503 7.054 -10.489 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.824 6.473 -10.592 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.072 6.908 -8.306 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.089 6.473 -9.724 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.177 5.648 -8.169 1.00 0.00 H new TER 718 ILE A 45