USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 29 THR OG1 : rot 180:sc= -0.112 USER MOD Set 1.2: A 36 ASN : amide:sc= 0 X(o=-0.11,f=-0.11) USER MOD Single : A 1 CYS N :NH3+ -120:sc= 0.113 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.106 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.45 X(o=-1.5,f=-1.3) USER MOD Single : A 10 ASN : amide:sc= -1.38 K(o=-1.4,f=-14!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -32:sc= 0.397 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.032 K(o=-0.032,f=-2) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc=-0.00712 (180deg=-0.0995) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0505 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.129 0.452 1.200 1.00 4.41 N ATOM 2 CA CYS A 1 1.771 0.440 -0.109 1.00 23.32 C ATOM 3 C CYS A 1 2.918 -0.567 -0.143 1.00 10.44 C ATOM 4 O CYS A 1 3.292 -1.132 0.885 1.00 50.43 O ATOM 5 CB CYS A 1 2.292 1.835 -0.458 1.00 43.12 C ATOM 6 SG CYS A 1 3.688 2.387 0.574 1.00 42.54 S ATOM 0 H1 CYS A 1 0.126 0.195 1.097 1.00 4.41 H new ATOM 0 H2 CYS A 1 1.600 -0.234 1.824 1.00 4.41 H new ATOM 0 H3 CYS A 1 1.202 1.403 1.614 1.00 4.41 H new ATOM 0 HA CYS A 1 1.027 0.142 -0.848 1.00 23.32 H new ATOM 0 HB2 CYS A 1 2.601 1.845 -1.503 1.00 43.12 H new ATOM 0 HB3 CYS A 1 1.476 2.551 -0.360 1.00 43.12 H new ATOM 11 N ALA A 2 3.472 -0.785 -1.331 1.00 14.21 N ATOM 12 CA ALA A 2 4.577 -1.720 -1.499 1.00 33.44 C ATOM 13 C ALA A 2 5.910 -0.986 -1.580 1.00 44.33 C ATOM 14 O ALA A 2 5.975 0.154 -2.042 1.00 21.33 O ATOM 15 CB ALA A 2 4.364 -2.571 -2.742 1.00 33.32 C ATOM 0 H ALA A 2 3.173 -0.326 -2.192 1.00 14.21 H new ATOM 0 HA ALA A 2 4.604 -2.372 -0.626 1.00 33.44 H new ATOM 0 HB1 ALA A 2 5.197 -3.265 -2.855 1.00 33.32 H new ATOM 0 HB2 ALA A 2 3.435 -3.132 -2.644 1.00 33.32 H new ATOM 0 HB3 ALA A 2 4.307 -1.926 -3.619 1.00 33.32 H new ATOM 21 N SER A 3 6.973 -1.645 -1.129 1.00 14.03 N ATOM 22 CA SER A 3 8.305 -1.052 -1.147 1.00 33.23 C ATOM 23 C SER A 3 9.152 -1.653 -2.265 1.00 14.24 C ATOM 24 O SER A 3 8.699 -2.532 -2.999 1.00 4.33 O ATOM 25 CB SER A 3 8.997 -1.261 0.202 1.00 62.05 C ATOM 26 OG SER A 3 10.200 -0.516 0.278 1.00 63.33 O ATOM 0 H SER A 3 6.937 -2.590 -0.747 1.00 14.03 H new ATOM 0 HA SER A 3 8.198 0.017 -1.331 1.00 33.23 H new ATOM 0 HB2 SER A 3 8.328 -0.960 1.008 1.00 62.05 H new ATOM 0 HB3 SER A 3 9.212 -2.320 0.344 1.00 62.05 H new ATOM 0 HG SER A 3 10.622 -0.665 1.150 1.00 63.33 H new ATOM 32 N LYS A 4 10.384 -1.172 -2.388 1.00 40.11 N ATOM 33 CA LYS A 4 11.297 -1.660 -3.415 1.00 21.23 C ATOM 34 C LYS A 4 11.563 -3.152 -3.242 1.00 34.33 C ATOM 35 O LYS A 4 11.678 -3.645 -2.121 1.00 25.53 O ATOM 36 CB LYS A 4 12.617 -0.887 -3.362 1.00 72.11 C ATOM 37 CG LYS A 4 13.461 -1.207 -2.140 1.00 54.33 C ATOM 38 CD LYS A 4 13.940 0.058 -1.447 1.00 60.14 C ATOM 39 CE LYS A 4 15.309 -0.138 -0.814 1.00 60.24 C ATOM 40 NZ LYS A 4 15.607 0.911 0.199 1.00 12.14 N ATOM 0 H LYS A 4 10.774 -0.444 -1.789 1.00 40.11 H new ATOM 0 HA LYS A 4 10.829 -1.502 -4.387 1.00 21.23 H new ATOM 0 HB2 LYS A 4 13.194 -1.108 -4.260 1.00 72.11 H new ATOM 0 HB3 LYS A 4 12.403 0.182 -3.376 1.00 72.11 H new ATOM 0 HG2 LYS A 4 12.878 -1.808 -1.441 1.00 54.33 H new ATOM 0 HG3 LYS A 4 14.320 -1.808 -2.437 1.00 54.33 H new ATOM 0 HD2 LYS A 4 13.985 0.874 -2.168 1.00 60.14 H new ATOM 0 HD3 LYS A 4 13.222 0.349 -0.680 1.00 60.14 H new ATOM 0 HE2 LYS A 4 15.354 -1.120 -0.344 1.00 60.24 H new ATOM 0 HE3 LYS A 4 16.074 -0.121 -1.590 1.00 60.24 H new ATOM 0 HZ1 LYS A 4 16.549 0.742 0.607 1.00 12.14 H new ATOM 0 HZ2 LYS A 4 15.589 1.847 -0.255 1.00 12.14 H new ATOM 0 HZ3 LYS A 4 14.892 0.878 0.953 1.00 12.14 H new ATOM 54 N ASN A 5 11.659 -3.865 -4.359 1.00 70.13 N ATOM 55 CA ASN A 5 11.912 -5.301 -4.331 1.00 30.15 C ATOM 56 C ASN A 5 10.654 -6.067 -3.934 1.00 33.30 C ATOM 57 O ASN A 5 10.681 -7.288 -3.784 1.00 74.30 O ATOM 58 CB ASN A 5 13.046 -5.621 -3.355 1.00 1.34 C ATOM 59 CG ASN A 5 14.147 -4.578 -3.386 1.00 61.32 C ATOM 60 OD1 ASN A 5 14.504 -4.069 -4.448 1.00 45.24 O ATOM 61 ND2 ASN A 5 14.691 -4.257 -2.218 1.00 53.41 N ATOM 0 H ASN A 5 11.565 -3.472 -5.295 1.00 70.13 H new ATOM 0 HA ASN A 5 12.205 -5.613 -5.333 1.00 30.15 H new ATOM 0 HB2 ASN A 5 12.643 -5.690 -2.344 1.00 1.34 H new ATOM 0 HB3 ASN A 5 13.467 -6.597 -3.598 1.00 1.34 H new ATOM 0 HD21 ASN A 5 15.437 -3.562 -2.176 1.00 53.41 H new ATOM 0 HD22 ASN A 5 14.363 -4.705 -1.362 1.00 53.41 H new ATOM 68 N GLU A 6 9.553 -5.341 -3.766 1.00 40.35 N ATOM 69 CA GLU A 6 8.285 -5.953 -3.387 1.00 50.42 C ATOM 70 C GLU A 6 7.366 -6.094 -4.597 1.00 13.10 C ATOM 71 O GLU A 6 7.512 -5.378 -5.588 1.00 61.40 O ATOM 72 CB GLU A 6 7.596 -5.121 -2.304 1.00 12.25 C ATOM 73 CG GLU A 6 8.468 -4.864 -1.086 1.00 63.03 C ATOM 74 CD GLU A 6 7.658 -4.651 0.178 1.00 62.13 C ATOM 75 OE1 GLU A 6 6.413 -4.695 0.098 1.00 75.13 O ATOM 76 OE2 GLU A 6 8.269 -4.440 1.246 1.00 30.31 O ATOM 0 H GLU A 6 9.514 -4.329 -3.886 1.00 40.35 H new ATOM 0 HA GLU A 6 8.494 -6.948 -2.993 1.00 50.42 H new ATOM 0 HB2 GLU A 6 7.292 -4.165 -2.731 1.00 12.25 H new ATOM 0 HB3 GLU A 6 6.687 -5.633 -1.988 1.00 12.25 H new ATOM 0 HG2 GLU A 6 9.143 -5.708 -0.943 1.00 63.03 H new ATOM 0 HG3 GLU A 6 9.089 -3.987 -1.267 1.00 63.03 H new ATOM 83 N ARG A 7 6.419 -7.022 -4.508 1.00 33.11 N ATOM 84 CA ARG A 7 5.477 -7.259 -5.595 1.00 35.21 C ATOM 85 C ARG A 7 4.550 -6.061 -5.782 1.00 70.42 C ATOM 86 O ARG A 7 4.009 -5.524 -4.815 1.00 72.23 O ATOM 87 CB ARG A 7 4.652 -8.517 -5.318 1.00 74.30 C ATOM 88 CG ARG A 7 3.495 -8.712 -6.284 1.00 54.13 C ATOM 89 CD ARG A 7 2.766 -10.021 -6.024 1.00 71.05 C ATOM 90 NE ARG A 7 3.330 -11.124 -6.798 1.00 32.23 N ATOM 91 CZ ARG A 7 3.118 -12.404 -6.514 1.00 74.40 C ATOM 92 NH1 ARG A 7 2.358 -12.741 -5.481 1.00 12.22 N ATOM 93 NH2 ARG A 7 3.666 -13.351 -7.265 1.00 35.30 N ATOM 0 H ARG A 7 6.284 -7.622 -3.694 1.00 33.11 H new ATOM 0 HA ARG A 7 6.048 -7.402 -6.512 1.00 35.21 H new ATOM 0 HB2 ARG A 7 5.306 -9.388 -5.367 1.00 74.30 H new ATOM 0 HB3 ARG A 7 4.261 -8.468 -4.302 1.00 74.30 H new ATOM 0 HG2 ARG A 7 2.797 -7.880 -6.189 1.00 54.13 H new ATOM 0 HG3 ARG A 7 3.869 -8.700 -7.308 1.00 54.13 H new ATOM 0 HD2 ARG A 7 2.817 -10.260 -4.962 1.00 71.05 H new ATOM 0 HD3 ARG A 7 1.711 -9.905 -6.274 1.00 71.05 H new ATOM 0 HE ARG A 7 3.919 -10.899 -7.600 1.00 32.23 H new ATOM 0 HH11 ARG A 7 1.934 -12.016 -4.902 1.00 12.22 H new ATOM 0 HH12 ARG A 7 2.197 -13.725 -5.266 1.00 12.22 H new ATOM 0 HH21 ARG A 7 4.251 -13.096 -8.061 1.00 35.30 H new ATOM 0 HH22 ARG A 7 3.503 -14.334 -7.046 1.00 35.30 H new ATOM 107 N CYS A 8 4.372 -5.647 -7.032 1.00 61.33 N ATOM 108 CA CYS A 8 3.512 -4.513 -7.348 1.00 4.14 C ATOM 109 C CYS A 8 2.492 -4.885 -8.420 1.00 3.11 C ATOM 110 O CYS A 8 2.618 -5.915 -9.081 1.00 45.31 O ATOM 111 CB CYS A 8 4.353 -3.324 -7.818 1.00 61.53 C ATOM 112 SG CYS A 8 4.980 -3.485 -9.521 1.00 70.22 S ATOM 0 H CYS A 8 4.812 -6.081 -7.843 1.00 61.33 H new ATOM 0 HA CYS A 8 2.974 -4.233 -6.442 1.00 4.14 H new ATOM 0 HB2 CYS A 8 3.752 -2.417 -7.747 1.00 61.53 H new ATOM 0 HB3 CYS A 8 5.198 -3.200 -7.141 1.00 61.53 H new ATOM 117 N GLY A 9 1.481 -4.038 -8.586 1.00 50.13 N ATOM 118 CA GLY A 9 0.454 -4.295 -9.579 1.00 40.50 C ATOM 119 C GLY A 9 0.584 -3.397 -10.793 1.00 45.15 C ATOM 120 O GLY A 9 1.250 -2.364 -10.741 1.00 42.32 O ATOM 0 H GLY A 9 1.355 -3.179 -8.051 1.00 50.13 H new ATOM 0 HA2 GLY A 9 0.510 -5.337 -9.894 1.00 40.50 H new ATOM 0 HA3 GLY A 9 -0.528 -4.151 -9.128 1.00 40.50 H new ATOM 124 N ASN A 10 -0.052 -3.793 -11.891 1.00 42.22 N ATOM 125 CA ASN A 10 -0.002 -3.017 -13.125 1.00 62.43 C ATOM 126 C ASN A 10 -1.140 -3.412 -14.062 1.00 2.41 C ATOM 127 O ASN A 10 -1.142 -4.505 -14.627 1.00 1.13 O ATOM 128 CB ASN A 10 1.343 -3.220 -13.825 1.00 64.35 C ATOM 129 CG ASN A 10 1.554 -2.245 -14.967 1.00 52.33 C ATOM 130 OD1 ASN A 10 0.609 -1.875 -15.664 1.00 50.25 O ATOM 131 ND2 ASN A 10 2.798 -1.823 -15.164 1.00 32.43 N ATOM 0 H ASN A 10 -0.608 -4.646 -11.951 1.00 42.22 H new ATOM 0 HA ASN A 10 -0.115 -1.964 -12.868 1.00 62.43 H new ATOM 0 HB2 ASN A 10 2.148 -3.105 -13.099 1.00 64.35 H new ATOM 0 HB3 ASN A 10 1.401 -4.240 -14.206 1.00 64.35 H new ATOM 0 HD21 ASN A 10 3.000 -1.166 -15.917 1.00 32.43 H new ATOM 0 HD22 ASN A 10 3.551 -2.156 -14.562 1.00 32.43 H new ATOM 138 N ALA A 11 -2.106 -2.513 -14.222 1.00 5.31 N ATOM 139 CA ALA A 11 -3.248 -2.765 -15.092 1.00 24.13 C ATOM 140 C ALA A 11 -2.802 -2.987 -16.533 1.00 24.11 C ATOM 141 O ALA A 11 -3.403 -3.773 -17.266 1.00 33.32 O ATOM 142 CB ALA A 11 -4.235 -1.610 -15.015 1.00 30.03 C ATOM 0 H ALA A 11 -2.120 -1.604 -13.760 1.00 5.31 H new ATOM 0 HA ALA A 11 -3.742 -3.674 -14.748 1.00 24.13 H new ATOM 0 HB1 ALA A 11 -5.083 -1.812 -15.670 1.00 30.03 H new ATOM 0 HB2 ALA A 11 -4.587 -1.500 -13.989 1.00 30.03 H new ATOM 0 HB3 ALA A 11 -3.744 -0.690 -15.331 1.00 30.03 H new ATOM 148 N LEU A 12 -1.745 -2.290 -16.934 1.00 44.31 N ATOM 149 CA LEU A 12 -1.218 -2.410 -18.289 1.00 61.22 C ATOM 150 C LEU A 12 -0.776 -3.842 -18.576 1.00 50.44 C ATOM 151 O LEU A 12 -0.680 -4.252 -19.733 1.00 70.22 O ATOM 152 CB LEU A 12 -0.042 -1.452 -18.488 1.00 12.04 C ATOM 153 CG LEU A 12 -0.264 -0.012 -18.022 1.00 62.35 C ATOM 154 CD1 LEU A 12 0.921 0.861 -18.406 1.00 31.13 C ATOM 155 CD2 LEU A 12 -1.552 0.546 -18.610 1.00 20.41 C ATOM 0 H LEU A 12 -1.236 -1.636 -16.340 1.00 44.31 H new ATOM 0 HA LEU A 12 -2.014 -2.147 -18.986 1.00 61.22 H new ATOM 0 HB2 LEU A 12 0.822 -1.855 -17.960 1.00 12.04 H new ATOM 0 HB3 LEU A 12 0.212 -1.435 -19.548 1.00 12.04 H new ATOM 0 HG LEU A 12 -0.354 -0.011 -16.936 1.00 62.35 H new ATOM 0 HD11 LEU A 12 0.746 1.882 -18.067 1.00 31.13 H new ATOM 0 HD12 LEU A 12 1.826 0.473 -17.938 1.00 31.13 H new ATOM 0 HD13 LEU A 12 1.042 0.854 -19.489 1.00 31.13 H new ATOM 0 HD21 LEU A 12 -1.694 1.571 -18.268 1.00 20.41 H new ATOM 0 HD22 LEU A 12 -1.491 0.532 -19.698 1.00 20.41 H new ATOM 0 HD23 LEU A 12 -2.395 -0.065 -18.286 1.00 20.41 H new ATOM 167 N TYR A 13 -0.510 -4.597 -17.517 1.00 14.05 N ATOM 168 CA TYR A 13 -0.079 -5.983 -17.655 1.00 3.25 C ATOM 169 C TYR A 13 -1.158 -6.941 -17.161 1.00 71.42 C ATOM 170 O TYR A 13 -0.885 -8.105 -16.870 1.00 31.12 O ATOM 171 CB TYR A 13 1.219 -6.215 -16.878 1.00 14.41 C ATOM 172 CG TYR A 13 2.466 -5.972 -17.697 1.00 62.30 C ATOM 173 CD1 TYR A 13 2.938 -4.684 -17.915 1.00 42.31 C ATOM 174 CD2 TYR A 13 3.172 -7.031 -18.254 1.00 24.43 C ATOM 175 CE1 TYR A 13 4.077 -4.457 -18.663 1.00 62.23 C ATOM 176 CE2 TYR A 13 4.313 -6.814 -19.002 1.00 21.50 C ATOM 177 CZ TYR A 13 4.761 -5.526 -19.204 1.00 44.22 C ATOM 178 OH TYR A 13 5.897 -5.306 -19.950 1.00 55.52 O ATOM 0 H TYR A 13 -0.585 -4.273 -16.553 1.00 14.05 H new ATOM 0 HA TYR A 13 0.098 -6.178 -18.713 1.00 3.25 H new ATOM 0 HB2 TYR A 13 1.233 -5.560 -16.007 1.00 14.41 H new ATOM 0 HB3 TYR A 13 1.232 -7.240 -16.507 1.00 14.41 H new ATOM 0 HD1 TYR A 13 2.405 -3.845 -17.492 1.00 42.31 H new ATOM 0 HD2 TYR A 13 2.823 -8.041 -18.100 1.00 24.43 H new ATOM 0 HE1 TYR A 13 4.430 -3.449 -18.823 1.00 62.23 H new ATOM 0 HE2 TYR A 13 4.851 -7.649 -19.426 1.00 21.50 H new ATOM 0 HH TYR A 13 6.258 -6.164 -20.257 1.00 55.52 H new ATOM 188 N GLY A 14 -2.387 -6.442 -17.071 1.00 33.42 N ATOM 189 CA GLY A 14 -3.491 -7.267 -16.613 1.00 43.42 C ATOM 190 C GLY A 14 -3.210 -7.920 -15.275 1.00 10.05 C ATOM 191 O GLY A 14 -3.762 -8.976 -14.962 1.00 4.21 O ATOM 0 H GLY A 14 -2.638 -5.482 -17.307 1.00 33.42 H new ATOM 0 HA2 GLY A 14 -4.389 -6.655 -16.534 1.00 43.42 H new ATOM 0 HA3 GLY A 14 -3.696 -8.039 -17.355 1.00 43.42 H new ATOM 195 N THR A 15 -2.348 -7.292 -14.480 1.00 61.55 N ATOM 196 CA THR A 15 -1.992 -7.820 -13.169 1.00 74.54 C ATOM 197 C THR A 15 -2.520 -6.925 -12.054 1.00 43.45 C ATOM 198 O THR A 15 -2.237 -5.727 -12.020 1.00 54.32 O ATOM 199 CB THR A 15 -0.467 -7.966 -13.017 1.00 45.02 C ATOM 200 OG1 THR A 15 0.149 -6.673 -12.999 1.00 65.51 O ATOM 201 CG2 THR A 15 0.114 -8.794 -14.154 1.00 21.14 C ATOM 0 H THR A 15 -1.884 -6.417 -14.722 1.00 61.55 H new ATOM 0 HA THR A 15 -2.453 -8.805 -13.089 1.00 74.54 H new ATOM 0 HB THR A 15 -0.265 -8.478 -12.076 1.00 45.02 H new ATOM 0 HG1 THR A 15 -0.363 -6.059 -13.566 1.00 65.51 H new ATOM 0 HG21 THR A 15 1.193 -8.883 -14.025 1.00 21.14 H new ATOM 0 HG22 THR A 15 -0.336 -9.787 -14.148 1.00 21.14 H new ATOM 0 HG23 THR A 15 -0.098 -8.306 -15.105 1.00 21.14 H new ATOM 209 N LYS A 16 -3.287 -7.512 -11.143 1.00 21.34 N ATOM 210 CA LYS A 16 -3.853 -6.768 -10.024 1.00 21.23 C ATOM 211 C LYS A 16 -2.961 -6.877 -8.791 1.00 33.40 C ATOM 212 O LYS A 16 -2.965 -7.894 -8.098 1.00 72.03 O ATOM 213 CB LYS A 16 -5.256 -7.285 -9.699 1.00 12.14 C ATOM 214 CG LYS A 16 -5.317 -8.788 -9.488 1.00 12.11 C ATOM 215 CD LYS A 16 -6.140 -9.470 -10.568 1.00 43.44 C ATOM 216 CE LYS A 16 -5.632 -10.875 -10.852 1.00 34.35 C ATOM 217 NZ LYS A 16 -5.930 -11.302 -12.247 1.00 12.11 N ATOM 0 H LYS A 16 -3.532 -8.502 -11.157 1.00 21.34 H new ATOM 0 HA LYS A 16 -3.917 -5.719 -10.313 1.00 21.23 H new ATOM 0 HB2 LYS A 16 -5.619 -6.786 -8.801 1.00 12.14 H new ATOM 0 HB3 LYS A 16 -5.931 -7.013 -10.510 1.00 12.14 H new ATOM 0 HG2 LYS A 16 -4.307 -9.197 -9.486 1.00 12.11 H new ATOM 0 HG3 LYS A 16 -5.749 -9.002 -8.510 1.00 12.11 H new ATOM 0 HD2 LYS A 16 -7.184 -9.515 -10.257 1.00 43.44 H new ATOM 0 HD3 LYS A 16 -6.105 -8.878 -11.482 1.00 43.44 H new ATOM 0 HE2 LYS A 16 -4.556 -10.913 -10.683 1.00 34.35 H new ATOM 0 HE3 LYS A 16 -6.090 -11.575 -10.153 1.00 34.35 H new ATOM 0 HZ1 LYS A 16 -5.568 -12.265 -12.400 1.00 12.11 H new ATOM 0 HZ2 LYS A 16 -6.958 -11.290 -12.401 1.00 12.11 H new ATOM 0 HZ3 LYS A 16 -5.472 -10.649 -12.915 1.00 12.11 H new ATOM 231 N GLY A 17 -2.198 -5.822 -8.522 1.00 54.03 N ATOM 232 CA GLY A 17 -1.313 -5.820 -7.372 1.00 55.21 C ATOM 233 C GLY A 17 -1.342 -4.504 -6.621 1.00 13.41 C ATOM 234 O GLY A 17 -1.982 -3.539 -7.040 1.00 40.22 O ATOM 0 H GLY A 17 -2.177 -4.969 -9.080 1.00 54.03 H new ATOM 0 HA2 GLY A 17 -1.598 -6.627 -6.697 1.00 55.21 H new ATOM 0 HA3 GLY A 17 -0.294 -6.025 -7.701 1.00 55.21 H new ATOM 238 N PRO A 18 -0.637 -4.453 -5.481 1.00 51.30 N ATOM 239 CA PRO A 18 -0.570 -3.251 -4.645 1.00 5.50 C ATOM 240 C PRO A 18 0.229 -2.131 -5.304 1.00 14.55 C ATOM 241 O PRO A 18 0.973 -2.362 -6.255 1.00 61.31 O ATOM 242 CB PRO A 18 0.139 -3.738 -3.379 1.00 35.54 C ATOM 243 CG PRO A 18 0.941 -4.912 -3.822 1.00 64.50 C ATOM 244 CD PRO A 18 0.149 -5.565 -4.921 1.00 10.20 C ATOM 0 HA PRO A 18 -1.557 -2.827 -4.461 1.00 5.50 H new ATOM 0 HB2 PRO A 18 0.776 -2.960 -2.958 1.00 35.54 H new ATOM 0 HB3 PRO A 18 -0.578 -4.017 -2.606 1.00 35.54 H new ATOM 0 HG2 PRO A 18 1.922 -4.601 -4.180 1.00 64.50 H new ATOM 0 HG3 PRO A 18 1.107 -5.604 -2.997 1.00 64.50 H new ATOM 0 HD2 PRO A 18 0.799 -6.016 -5.671 1.00 10.20 H new ATOM 0 HD3 PRO A 18 -0.493 -6.358 -4.537 1.00 10.20 H new ATOM 252 N GLY A 19 0.068 -0.915 -4.790 1.00 4.51 N ATOM 253 CA GLY A 19 0.781 0.223 -5.341 1.00 1.31 C ATOM 254 C GLY A 19 2.042 0.548 -4.565 1.00 43.34 C ATOM 255 O GLY A 19 2.021 0.631 -3.337 1.00 51.40 O ATOM 0 H GLY A 19 -0.543 -0.698 -4.003 1.00 4.51 H new ATOM 0 HA2 GLY A 19 1.040 0.017 -6.380 1.00 1.31 H new ATOM 0 HA3 GLY A 19 0.125 1.093 -5.342 1.00 1.31 H new ATOM 259 N CYS A 20 3.146 0.731 -5.283 1.00 54.31 N ATOM 260 CA CYS A 20 4.423 1.047 -4.656 1.00 21.25 C ATOM 261 C CYS A 20 4.494 2.524 -4.279 1.00 62.03 C ATOM 262 O CYS A 20 4.049 3.390 -5.033 1.00 45.20 O ATOM 263 CB CYS A 20 5.578 0.692 -5.595 1.00 13.34 C ATOM 264 SG CYS A 20 6.034 -1.071 -5.579 1.00 22.20 S ATOM 0 H CYS A 20 3.181 0.666 -6.300 1.00 54.31 H new ATOM 0 HA CYS A 20 4.509 0.454 -3.746 1.00 21.25 H new ATOM 0 HB2 CYS A 20 5.306 0.977 -6.611 1.00 13.34 H new ATOM 0 HB3 CYS A 20 6.451 1.285 -5.320 1.00 13.34 H new ATOM 269 N CYS A 21 5.057 2.804 -3.108 1.00 53.14 N ATOM 270 CA CYS A 21 5.187 4.175 -2.631 1.00 12.25 C ATOM 271 C CYS A 21 6.226 4.939 -3.446 1.00 1.21 C ATOM 272 O CYS A 21 6.109 6.148 -3.644 1.00 33.33 O ATOM 273 CB CYS A 21 5.574 4.187 -1.151 1.00 23.05 C ATOM 274 SG CYS A 21 4.154 4.211 -0.010 1.00 71.31 S ATOM 0 H CYS A 21 5.430 2.099 -2.472 1.00 53.14 H new ATOM 0 HA CYS A 21 4.223 4.668 -2.752 1.00 12.25 H new ATOM 0 HB2 CYS A 21 6.182 3.308 -0.939 1.00 23.05 H new ATOM 0 HB3 CYS A 21 6.197 5.060 -0.957 1.00 23.05 H new ATOM 279 N ASN A 22 7.243 4.224 -3.916 1.00 50.45 N ATOM 280 CA ASN A 22 8.303 4.835 -4.710 1.00 65.52 C ATOM 281 C ASN A 22 9.119 3.770 -5.438 1.00 41.21 C ATOM 282 O ASN A 22 9.749 2.920 -4.811 1.00 61.53 O ATOM 283 CB ASN A 22 9.220 5.673 -3.817 1.00 32.23 C ATOM 284 CG ASN A 22 10.213 6.494 -4.616 1.00 24.22 C ATOM 285 OD1 ASN A 22 10.139 6.556 -5.843 1.00 42.11 O ATOM 286 ND2 ASN A 22 11.150 7.129 -3.921 1.00 64.52 N ATOM 0 H ASN A 22 7.356 3.222 -3.761 1.00 50.45 H new ATOM 0 HA ASN A 22 7.839 5.484 -5.453 1.00 65.52 H new ATOM 0 HB2 ASN A 22 8.614 6.339 -3.202 1.00 32.23 H new ATOM 0 HB3 ASN A 22 9.761 5.015 -3.137 1.00 32.23 H new ATOM 0 HD21 ASN A 22 11.846 7.697 -4.404 1.00 64.52 H new ATOM 0 HD22 ASN A 22 11.173 7.049 -2.904 1.00 64.52 H new ATOM 293 N GLY A 23 9.103 3.825 -6.767 1.00 14.25 N ATOM 294 CA GLY A 23 9.844 2.861 -7.558 1.00 44.31 C ATOM 295 C GLY A 23 9.114 2.468 -8.827 1.00 11.12 C ATOM 296 O GLY A 23 7.885 2.389 -8.846 1.00 44.42 O ATOM 0 H GLY A 23 8.590 4.520 -7.309 1.00 14.25 H new ATOM 0 HA2 GLY A 23 10.817 3.279 -7.817 1.00 44.31 H new ATOM 0 HA3 GLY A 23 10.030 1.970 -6.959 1.00 44.31 H new ATOM 300 N LYS A 24 9.870 2.222 -9.891 1.00 24.20 N ATOM 301 CA LYS A 24 9.289 1.835 -11.171 1.00 13.12 C ATOM 302 C LYS A 24 8.969 0.344 -11.195 1.00 23.31 C ATOM 303 O LYS A 24 9.825 -0.490 -10.896 1.00 1.32 O ATOM 304 CB LYS A 24 10.245 2.181 -12.314 1.00 51.14 C ATOM 305 CG LYS A 24 10.753 3.612 -12.271 1.00 31.14 C ATOM 306 CD LYS A 24 10.515 4.329 -13.589 1.00 72.21 C ATOM 307 CE LYS A 24 10.286 5.818 -13.380 1.00 75.24 C ATOM 308 NZ LYS A 24 8.945 6.096 -12.795 1.00 72.00 N ATOM 0 H LYS A 24 10.888 2.284 -9.892 1.00 24.20 H new ATOM 0 HA LYS A 24 8.360 2.390 -11.302 1.00 13.12 H new ATOM 0 HB2 LYS A 24 11.096 1.501 -12.283 1.00 51.14 H new ATOM 0 HB3 LYS A 24 9.738 2.013 -13.264 1.00 51.14 H new ATOM 0 HG2 LYS A 24 10.253 4.152 -11.467 1.00 31.14 H new ATOM 0 HG3 LYS A 24 11.819 3.614 -12.042 1.00 31.14 H new ATOM 0 HD2 LYS A 24 11.372 4.180 -14.245 1.00 72.21 H new ATOM 0 HD3 LYS A 24 9.651 3.894 -14.090 1.00 72.21 H new ATOM 0 HE2 LYS A 24 11.059 6.215 -12.722 1.00 75.24 H new ATOM 0 HE3 LYS A 24 10.381 6.337 -14.334 1.00 75.24 H new ATOM 0 HZ1 LYS A 24 8.730 7.109 -12.886 1.00 72.00 H new ATOM 0 HZ2 LYS A 24 8.224 5.542 -13.301 1.00 72.00 H new ATOM 0 HZ3 LYS A 24 8.943 5.831 -11.789 1.00 72.00 H new ATOM 322 N CYS A 25 7.733 0.014 -11.554 1.00 22.32 N ATOM 323 CA CYS A 25 7.301 -1.377 -11.618 1.00 73.02 C ATOM 324 C CYS A 25 7.943 -2.092 -12.803 1.00 63.31 C ATOM 325 O CYS A 25 8.018 -1.546 -13.904 1.00 71.54 O ATOM 326 CB CYS A 25 5.777 -1.454 -11.727 1.00 74.43 C ATOM 327 SG CYS A 25 4.916 -1.461 -10.122 1.00 34.21 S ATOM 0 H CYS A 25 7.013 0.691 -11.805 1.00 22.32 H new ATOM 0 HA CYS A 25 7.619 -1.873 -10.701 1.00 73.02 H new ATOM 0 HB2 CYS A 25 5.422 -0.607 -12.314 1.00 74.43 H new ATOM 0 HB3 CYS A 25 5.508 -2.357 -12.276 1.00 74.43 H new ATOM 332 N ILE A 26 8.405 -3.316 -12.569 1.00 4.23 N ATOM 333 CA ILE A 26 9.040 -4.106 -13.616 1.00 41.13 C ATOM 334 C ILE A 26 8.242 -5.372 -13.910 1.00 1.31 C ATOM 335 O ILE A 26 8.485 -6.423 -13.317 1.00 72.41 O ATOM 336 CB ILE A 26 10.479 -4.497 -13.232 1.00 63.25 C ATOM 337 CG1 ILE A 26 11.325 -3.245 -12.993 1.00 11.24 C ATOM 338 CG2 ILE A 26 11.101 -5.362 -14.319 1.00 34.42 C ATOM 339 CD1 ILE A 26 11.435 -2.348 -14.206 1.00 74.30 C ATOM 0 H ILE A 26 8.351 -3.782 -11.663 1.00 4.23 H new ATOM 0 HA ILE A 26 9.068 -3.482 -14.509 1.00 41.13 H new ATOM 0 HB ILE A 26 10.448 -5.074 -12.308 1.00 63.25 H new ATOM 0 HG12 ILE A 26 10.893 -2.677 -12.169 1.00 11.24 H new ATOM 0 HG13 ILE A 26 12.325 -3.546 -12.682 1.00 11.24 H new ATOM 0 HG21 ILE A 26 12.118 -5.630 -14.033 1.00 34.42 H new ATOM 0 HG22 ILE A 26 10.509 -6.268 -14.446 1.00 34.42 H new ATOM 0 HG23 ILE A 26 11.122 -4.808 -15.257 1.00 34.42 H new ATOM 0 HD11 ILE A 26 12.049 -1.481 -13.963 1.00 74.30 H new ATOM 0 HD12 ILE A 26 11.895 -2.900 -15.026 1.00 74.30 H new ATOM 0 HD13 ILE A 26 10.441 -2.016 -14.505 1.00 74.30 H new ATOM 351 N CYS A 27 7.290 -5.264 -14.830 1.00 54.11 N ATOM 352 CA CYS A 27 6.456 -6.399 -15.205 1.00 33.51 C ATOM 353 C CYS A 27 7.120 -7.222 -16.305 1.00 72.32 C ATOM 354 O CYS A 27 7.703 -6.672 -17.240 1.00 33.32 O ATOM 355 CB CYS A 27 5.081 -5.917 -15.673 1.00 22.23 C ATOM 356 SG CYS A 27 4.074 -5.155 -14.360 1.00 21.43 S ATOM 0 H CYS A 27 7.077 -4.401 -15.330 1.00 54.11 H new ATOM 0 HA CYS A 27 6.332 -7.032 -14.326 1.00 33.51 H new ATOM 0 HB2 CYS A 27 5.216 -5.195 -16.478 1.00 22.23 H new ATOM 0 HB3 CYS A 27 4.534 -6.762 -16.091 1.00 22.23 H new ATOM 361 N ARG A 28 7.027 -8.543 -16.187 1.00 13.31 N ATOM 362 CA ARG A 28 7.619 -9.442 -17.170 1.00 53.43 C ATOM 363 C ARG A 28 6.736 -10.667 -17.388 1.00 54.33 C ATOM 364 O ARG A 28 5.990 -11.075 -16.497 1.00 71.13 O ATOM 365 CB ARG A 28 9.013 -9.879 -16.719 1.00 4.25 C ATOM 366 CG ARG A 28 9.680 -10.862 -17.667 1.00 4.23 C ATOM 367 CD ARG A 28 11.196 -10.773 -17.586 1.00 3.33 C ATOM 368 NE ARG A 28 11.847 -11.558 -18.631 1.00 24.13 N ATOM 369 CZ ARG A 28 13.154 -11.527 -18.867 1.00 22.01 C ATOM 370 NH1 ARG A 28 13.945 -10.754 -18.136 1.00 2.13 N ATOM 371 NH2 ARG A 28 13.672 -12.271 -19.836 1.00 4.21 N ATOM 0 H ARG A 28 6.547 -9.014 -15.420 1.00 13.31 H new ATOM 0 HA ARG A 28 7.702 -8.903 -18.114 1.00 53.43 H new ATOM 0 HB2 ARG A 28 9.646 -8.997 -16.619 1.00 4.25 H new ATOM 0 HB3 ARG A 28 8.940 -10.333 -15.731 1.00 4.25 H new ATOM 0 HG2 ARG A 28 9.361 -11.876 -17.426 1.00 4.23 H new ATOM 0 HG3 ARG A 28 9.357 -10.661 -18.688 1.00 4.23 H new ATOM 0 HD2 ARG A 28 11.503 -9.731 -17.671 1.00 3.33 H new ATOM 0 HD3 ARG A 28 11.528 -11.124 -16.609 1.00 3.33 H new ATOM 0 HE ARG A 28 11.267 -12.163 -19.212 1.00 24.13 H new ATOM 0 HH11 ARG A 28 13.550 -10.181 -17.390 1.00 2.13 H new ATOM 0 HH12 ARG A 28 14.948 -10.732 -18.320 1.00 2.13 H new ATOM 0 HH21 ARG A 28 13.067 -12.867 -20.400 1.00 4.21 H new ATOM 0 HH22 ARG A 28 14.676 -12.247 -20.017 1.00 4.21 H new ATOM 385 N THR A 29 6.824 -11.249 -18.580 1.00 23.51 N ATOM 386 CA THR A 29 6.033 -12.426 -18.916 1.00 71.21 C ATOM 387 C THR A 29 6.773 -13.323 -19.901 1.00 60.54 C ATOM 388 O THR A 29 6.883 -13.004 -21.085 1.00 62.43 O ATOM 389 CB THR A 29 4.671 -12.034 -19.520 1.00 1.33 C ATOM 390 OG1 THR A 29 4.248 -10.771 -18.993 1.00 74.14 O ATOM 391 CG2 THR A 29 3.621 -13.092 -19.219 1.00 73.21 C ATOM 0 H THR A 29 7.435 -10.924 -19.329 1.00 23.51 H new ATOM 0 HA THR A 29 5.867 -12.971 -17.987 1.00 71.21 H new ATOM 0 HB THR A 29 4.786 -11.957 -20.601 1.00 1.33 H new ATOM 0 HG1 THR A 29 3.382 -10.528 -19.382 1.00 74.14 H new ATOM 0 HG21 THR A 29 2.668 -12.793 -19.655 1.00 73.21 H new ATOM 0 HG22 THR A 29 3.932 -14.045 -19.646 1.00 73.21 H new ATOM 0 HG23 THR A 29 3.509 -13.197 -18.140 1.00 73.21 H new ATOM 399 N VAL A 30 7.279 -14.448 -19.406 1.00 32.35 N ATOM 400 CA VAL A 30 8.007 -15.393 -20.243 1.00 64.43 C ATOM 401 C VAL A 30 7.914 -16.809 -19.684 1.00 44.40 C ATOM 402 O VAL A 30 7.930 -17.026 -18.472 1.00 74.23 O ATOM 403 CB VAL A 30 9.491 -15.001 -20.373 1.00 2.24 C ATOM 404 CG1 VAL A 30 9.646 -13.788 -21.278 1.00 72.40 C ATOM 405 CG2 VAL A 30 10.092 -14.733 -19.001 1.00 44.42 C ATOM 0 H VAL A 30 7.198 -14.727 -18.428 1.00 32.35 H new ATOM 0 HA VAL A 30 7.543 -15.364 -21.229 1.00 64.43 H new ATOM 0 HB VAL A 30 10.031 -15.833 -20.826 1.00 2.24 H new ATOM 0 HG11 VAL A 30 10.701 -13.526 -21.358 1.00 72.40 H new ATOM 0 HG12 VAL A 30 9.254 -14.020 -22.268 1.00 72.40 H new ATOM 0 HG13 VAL A 30 9.094 -12.947 -20.857 1.00 72.40 H new ATOM 0 HG21 VAL A 30 11.141 -14.457 -19.111 1.00 44.42 H new ATOM 0 HG22 VAL A 30 9.551 -13.918 -18.520 1.00 44.42 H new ATOM 0 HG23 VAL A 30 10.015 -15.631 -18.388 1.00 44.42 H new ATOM 415 N PRO A 31 7.816 -17.796 -20.586 1.00 62.14 N ATOM 416 CA PRO A 31 7.720 -19.209 -20.207 1.00 11.33 C ATOM 417 C PRO A 31 8.769 -19.604 -19.173 1.00 14.14 C ATOM 418 O PRO A 31 8.559 -20.525 -18.383 1.00 10.21 O ATOM 419 CB PRO A 31 7.964 -19.948 -21.525 1.00 13.32 C ATOM 420 CG PRO A 31 7.542 -18.986 -22.582 1.00 21.22 C ATOM 421 CD PRO A 31 7.792 -17.610 -22.047 1.00 2.31 C ATOM 0 HA PRO A 31 6.761 -19.442 -19.743 1.00 11.33 H new ATOM 0 HB2 PRO A 31 9.013 -20.224 -21.636 1.00 13.32 H new ATOM 0 HB3 PRO A 31 7.385 -20.870 -21.575 1.00 13.32 H new ATOM 0 HG2 PRO A 31 8.105 -19.151 -23.501 1.00 21.22 H new ATOM 0 HG3 PRO A 31 6.488 -19.119 -22.826 1.00 21.22 H new ATOM 0 HD2 PRO A 31 8.735 -17.204 -22.413 1.00 2.31 H new ATOM 0 HD3 PRO A 31 7.008 -16.916 -22.348 1.00 2.31 H new ATOM 429 N ARG A 32 9.897 -18.902 -19.183 1.00 11.33 N ATOM 430 CA ARG A 32 10.979 -19.180 -18.246 1.00 35.33 C ATOM 431 C ARG A 32 10.623 -18.691 -16.845 1.00 25.44 C ATOM 432 O ARG A 32 11.190 -17.715 -16.354 1.00 0.24 O ATOM 433 CB ARG A 32 12.273 -18.516 -18.716 1.00 45.45 C ATOM 434 CG ARG A 32 13.041 -19.335 -19.741 1.00 23.13 C ATOM 435 CD ARG A 32 14.484 -19.553 -19.312 1.00 11.13 C ATOM 436 NE ARG A 32 15.422 -19.317 -20.406 1.00 31.20 N ATOM 437 CZ ARG A 32 16.739 -19.253 -20.244 1.00 52.21 C ATOM 438 NH1 ARG A 32 17.270 -19.406 -19.039 1.00 62.21 N ATOM 439 NH2 ARG A 32 17.527 -19.035 -21.289 1.00 60.10 N ATOM 0 H ARG A 32 10.086 -18.136 -19.830 1.00 11.33 H new ATOM 0 HA ARG A 32 11.126 -20.259 -18.209 1.00 35.33 H new ATOM 0 HB2 ARG A 32 12.037 -17.542 -19.145 1.00 45.45 H new ATOM 0 HB3 ARG A 32 12.914 -18.337 -17.853 1.00 45.45 H new ATOM 0 HG2 ARG A 32 12.552 -20.299 -19.879 1.00 23.13 H new ATOM 0 HG3 ARG A 32 13.020 -18.826 -20.705 1.00 23.13 H new ATOM 0 HD2 ARG A 32 14.720 -18.887 -18.482 1.00 11.13 H new ATOM 0 HD3 ARG A 32 14.603 -20.573 -18.946 1.00 11.13 H new ATOM 0 HE ARG A 32 15.045 -19.195 -21.346 1.00 31.20 H new ATOM 0 HH11 ARG A 32 16.667 -19.573 -18.233 1.00 62.21 H new ATOM 0 HH12 ARG A 32 18.282 -19.356 -18.917 1.00 62.21 H new ATOM 0 HH21 ARG A 32 17.122 -18.916 -22.217 1.00 60.10 H new ATOM 0 HH22 ARG A 32 18.538 -18.986 -21.164 1.00 60.10 H new ATOM 453 N LYS A 33 9.681 -19.377 -16.206 1.00 4.34 N ATOM 454 CA LYS A 33 9.250 -19.014 -14.861 1.00 21.22 C ATOM 455 C LYS A 33 8.898 -17.532 -14.783 1.00 42.03 C ATOM 456 O LYS A 33 9.351 -16.823 -13.886 1.00 45.42 O ATOM 457 CB LYS A 33 10.347 -19.343 -13.845 1.00 52.32 C ATOM 458 CG LYS A 33 10.386 -20.807 -13.445 1.00 31.33 C ATOM 459 CD LYS A 33 11.570 -21.107 -12.541 1.00 45.14 C ATOM 460 CE LYS A 33 12.472 -22.175 -13.140 1.00 70.55 C ATOM 461 NZ LYS A 33 12.955 -23.135 -12.109 1.00 63.25 N ATOM 0 H LYS A 33 9.202 -20.187 -16.598 1.00 4.34 H new ATOM 0 HA LYS A 33 8.358 -19.594 -14.624 1.00 21.22 H new ATOM 0 HB2 LYS A 33 11.314 -19.064 -14.264 1.00 52.32 H new ATOM 0 HB3 LYS A 33 10.198 -18.735 -12.953 1.00 52.32 H new ATOM 0 HG2 LYS A 33 9.460 -21.070 -12.933 1.00 31.33 H new ATOM 0 HG3 LYS A 33 10.443 -21.428 -14.339 1.00 31.33 H new ATOM 0 HD2 LYS A 33 12.144 -20.195 -12.377 1.00 45.14 H new ATOM 0 HD3 LYS A 33 11.211 -21.438 -11.566 1.00 45.14 H new ATOM 0 HE2 LYS A 33 11.929 -22.717 -13.914 1.00 70.55 H new ATOM 0 HE3 LYS A 33 13.326 -21.700 -13.623 1.00 70.55 H new ATOM 0 HZ1 LYS A 33 13.567 -23.847 -12.557 1.00 63.25 H new ATOM 0 HZ2 LYS A 33 13.495 -22.622 -11.383 1.00 63.25 H new ATOM 0 HZ3 LYS A 33 12.141 -23.607 -11.666 1.00 63.25 H new ATOM 475 N GLY A 34 8.086 -17.071 -15.729 1.00 54.23 N ATOM 476 CA GLY A 34 7.686 -15.676 -15.749 1.00 11.24 C ATOM 477 C GLY A 34 6.197 -15.502 -15.972 1.00 33.44 C ATOM 478 O GLY A 34 5.772 -14.999 -17.012 1.00 33.42 O ATOM 0 H GLY A 34 7.698 -17.639 -16.482 1.00 54.23 H new ATOM 0 HA2 GLY A 34 7.966 -15.208 -14.805 1.00 11.24 H new ATOM 0 HA3 GLY A 34 8.231 -15.156 -16.537 1.00 11.24 H new ATOM 482 N VAL A 35 5.401 -15.921 -14.993 1.00 75.51 N ATOM 483 CA VAL A 35 3.950 -15.811 -15.087 1.00 52.44 C ATOM 484 C VAL A 35 3.477 -14.422 -14.673 1.00 13.12 C ATOM 485 O VAL A 35 2.855 -14.254 -13.625 1.00 31.23 O ATOM 486 CB VAL A 35 3.248 -16.863 -14.209 1.00 61.40 C ATOM 487 CG1 VAL A 35 1.737 -16.738 -14.329 1.00 40.11 C ATOM 488 CG2 VAL A 35 3.707 -18.264 -14.587 1.00 51.44 C ATOM 0 H VAL A 35 5.737 -16.340 -14.126 1.00 75.51 H new ATOM 0 HA VAL A 35 3.687 -15.986 -16.130 1.00 52.44 H new ATOM 0 HB VAL A 35 3.521 -16.683 -13.169 1.00 61.40 H new ATOM 0 HG11 VAL A 35 1.259 -17.490 -13.701 1.00 40.11 H new ATOM 0 HG12 VAL A 35 1.427 -15.744 -14.005 1.00 40.11 H new ATOM 0 HG13 VAL A 35 1.441 -16.890 -15.367 1.00 40.11 H new ATOM 0 HG21 VAL A 35 3.201 -18.995 -13.957 1.00 51.44 H new ATOM 0 HG22 VAL A 35 3.465 -18.457 -15.632 1.00 51.44 H new ATOM 0 HG23 VAL A 35 4.784 -18.345 -14.443 1.00 51.44 H new ATOM 498 N ASN A 36 3.776 -13.428 -15.504 1.00 34.44 N ATOM 499 CA ASN A 36 3.381 -12.053 -15.223 1.00 53.34 C ATOM 500 C ASN A 36 3.964 -11.579 -13.896 1.00 20.14 C ATOM 501 O ASN A 36 3.229 -11.234 -12.971 1.00 12.13 O ATOM 502 CB ASN A 36 1.856 -11.934 -15.195 1.00 14.34 C ATOM 503 CG ASN A 36 1.233 -12.153 -16.560 1.00 33.22 C ATOM 504 OD1 ASN A 36 0.761 -13.247 -16.871 1.00 22.13 O ATOM 505 ND2 ASN A 36 1.229 -11.111 -17.382 1.00 55.25 N ATOM 0 H ASN A 36 4.290 -13.549 -16.377 1.00 34.44 H new ATOM 0 HA ASN A 36 3.774 -11.419 -16.018 1.00 53.34 H new ATOM 0 HB2 ASN A 36 1.450 -12.662 -14.493 1.00 14.34 H new ATOM 0 HB3 ASN A 36 1.578 -10.947 -14.826 1.00 14.34 H new ATOM 0 HD21 ASN A 36 0.823 -11.198 -18.314 1.00 55.25 H new ATOM 0 HD22 ASN A 36 1.631 -10.223 -17.082 1.00 55.25 H new ATOM 512 N SER A 37 5.290 -11.565 -13.810 1.00 4.13 N ATOM 513 CA SER A 37 5.973 -11.137 -12.594 1.00 41.34 C ATOM 514 C SER A 37 6.274 -9.642 -12.638 1.00 40.34 C ATOM 515 O SER A 37 7.006 -9.169 -13.509 1.00 30.04 O ATOM 516 CB SER A 37 7.271 -11.925 -12.409 1.00 4.41 C ATOM 517 OG SER A 37 7.822 -12.302 -13.659 1.00 33.21 O ATOM 0 H SER A 37 5.913 -11.845 -14.567 1.00 4.13 H new ATOM 0 HA SER A 37 5.314 -11.333 -11.748 1.00 41.34 H new ATOM 0 HB2 SER A 37 7.992 -11.321 -11.858 1.00 4.41 H new ATOM 0 HB3 SER A 37 7.077 -12.815 -11.810 1.00 4.41 H new ATOM 0 HG SER A 37 8.652 -12.803 -13.513 1.00 33.21 H new ATOM 523 N CYS A 38 5.704 -8.902 -11.693 1.00 52.23 N ATOM 524 CA CYS A 38 5.909 -7.460 -11.622 1.00 71.23 C ATOM 525 C CYS A 38 6.624 -7.075 -10.330 1.00 71.53 C ATOM 526 O CYS A 38 5.995 -6.916 -9.284 1.00 55.23 O ATOM 527 CB CYS A 38 4.569 -6.728 -11.714 1.00 34.12 C ATOM 528 SG CYS A 38 3.702 -6.959 -13.299 1.00 72.33 S ATOM 0 H CYS A 38 5.096 -9.277 -10.965 1.00 52.23 H new ATOM 0 HA CYS A 38 6.535 -7.165 -12.464 1.00 71.23 H new ATOM 0 HB2 CYS A 38 3.923 -7.072 -10.906 1.00 34.12 H new ATOM 0 HB3 CYS A 38 4.738 -5.663 -11.556 1.00 34.12 H new ATOM 533 N ARG A 39 7.942 -6.928 -10.411 1.00 63.14 N ATOM 534 CA ARG A 39 8.743 -6.563 -9.249 1.00 62.22 C ATOM 535 C ARG A 39 9.003 -5.060 -9.218 1.00 42.14 C ATOM 536 O ARG A 39 9.298 -4.449 -10.246 1.00 4.21 O ATOM 537 CB ARG A 39 10.072 -7.321 -9.260 1.00 71.35 C ATOM 538 CG ARG A 39 10.610 -7.628 -7.872 1.00 50.14 C ATOM 539 CD ARG A 39 9.683 -8.561 -7.109 1.00 52.21 C ATOM 540 NE ARG A 39 9.285 -9.714 -7.912 1.00 15.02 N ATOM 541 CZ ARG A 39 10.109 -10.704 -8.235 1.00 73.31 C ATOM 542 NH1 ARG A 39 11.370 -10.682 -7.826 1.00 34.23 N ATOM 543 NH2 ARG A 39 9.672 -11.720 -8.969 1.00 11.11 N ATOM 0 H ARG A 39 8.478 -7.056 -11.269 1.00 63.14 H new ATOM 0 HA ARG A 39 8.184 -6.836 -8.354 1.00 62.22 H new ATOM 0 HB2 ARG A 39 9.943 -8.256 -9.805 1.00 71.35 H new ATOM 0 HB3 ARG A 39 10.811 -6.734 -9.805 1.00 71.35 H new ATOM 0 HG2 ARG A 39 11.597 -8.083 -7.956 1.00 50.14 H new ATOM 0 HG3 ARG A 39 10.733 -6.699 -7.315 1.00 50.14 H new ATOM 0 HD2 ARG A 39 10.181 -8.905 -6.202 1.00 52.21 H new ATOM 0 HD3 ARG A 39 8.794 -8.013 -6.796 1.00 52.21 H new ATOM 0 HE ARG A 39 8.321 -9.761 -8.243 1.00 15.02 H new ATOM 0 HH11 ARG A 39 11.710 -9.903 -7.262 1.00 34.23 H new ATOM 0 HH12 ARG A 39 12.001 -11.444 -8.076 1.00 34.23 H new ATOM 0 HH21 ARG A 39 8.703 -11.741 -9.285 1.00 11.11 H new ATOM 0 HH22 ARG A 39 10.306 -12.480 -9.217 1.00 11.11 H new ATOM 557 N CYS A 40 8.891 -4.469 -8.033 1.00 61.53 N ATOM 558 CA CYS A 40 9.113 -3.038 -7.867 1.00 73.14 C ATOM 559 C CYS A 40 10.601 -2.708 -7.925 1.00 4.04 C ATOM 560 O CYS A 40 11.364 -3.078 -7.033 1.00 2.14 O ATOM 561 CB CYS A 40 8.524 -2.560 -6.539 1.00 32.23 C ATOM 562 SG CYS A 40 7.913 -0.844 -6.571 1.00 33.45 S ATOM 0 H CYS A 40 8.647 -4.960 -7.173 1.00 61.53 H new ATOM 0 HA CYS A 40 8.612 -2.521 -8.685 1.00 73.14 H new ATOM 0 HB2 CYS A 40 7.704 -3.221 -6.259 1.00 32.23 H new ATOM 0 HB3 CYS A 40 9.285 -2.649 -5.763 1.00 32.23 H new ATOM 567 N MET A 41 11.007 -2.009 -8.980 1.00 73.30 N ATOM 568 CA MET A 41 12.404 -1.628 -9.153 1.00 14.21 C ATOM 569 C MET A 41 12.656 -0.227 -8.605 1.00 44.22 C ATOM 570 O MET A 41 12.013 0.738 -9.020 1.00 3.42 O ATOM 571 CB MET A 41 12.792 -1.688 -10.632 1.00 14.25 C ATOM 572 CG MET A 41 14.124 -1.022 -10.938 1.00 34.33 C ATOM 573 SD MET A 41 14.766 -1.469 -12.562 1.00 23.51 S ATOM 574 CE MET A 41 15.926 -0.134 -12.846 1.00 71.44 C ATOM 0 H MET A 41 10.388 -1.695 -9.728 1.00 73.30 H new ATOM 0 HA MET A 41 13.020 -2.334 -8.595 1.00 14.21 H new ATOM 0 HB2 MET A 41 12.836 -2.731 -10.946 1.00 14.25 H new ATOM 0 HB3 MET A 41 12.011 -1.210 -11.224 1.00 14.25 H new ATOM 0 HG2 MET A 41 14.006 0.060 -10.883 1.00 34.33 H new ATOM 0 HG3 MET A 41 14.850 -1.302 -10.175 1.00 34.33 H new ATOM 0 HE1 MET A 41 16.406 -0.269 -13.815 1.00 71.44 H new ATOM 0 HE2 MET A 41 15.395 0.818 -12.834 1.00 71.44 H new ATOM 0 HE3 MET A 41 16.683 -0.137 -12.062 1.00 71.44 H new