USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 44 HIS : no HD1:sc= -0.992 K(o=0.23,f=-15!) USER MOD Set 1.2: A 46 SER OG : rot -114:sc= 1.22 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -4.03! K(o=-4!,f=-2.8) USER MOD Single : A 12 GLN : amide:sc= -4.74! K(o=-4.7!,f=-1.7) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -94:sc= -0.542 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 159:sc= -0.69 (180deg=-2.24) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 2.721 6.931 -11.527 1.00 0.00 N ATOM 21 CA TYR A 2 2.362 7.239 -10.115 1.00 0.00 C ATOM 22 C TYR A 2 0.872 6.942 -9.896 1.00 0.00 C ATOM 23 O TYR A 2 0.025 7.403 -10.636 1.00 0.00 O ATOM 24 CB TYR A 2 2.668 8.731 -9.833 1.00 0.00 C ATOM 25 CG TYR A 2 3.242 8.900 -8.439 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.584 8.335 -7.341 1.00 0.00 C ATOM 27 CD2 TYR A 2 4.432 9.615 -8.249 1.00 0.00 C ATOM 28 CE1 TYR A 2 3.113 8.485 -6.054 1.00 0.00 C ATOM 29 CE2 TYR A 2 4.962 9.765 -6.962 1.00 0.00 C ATOM 30 CZ TYR A 2 4.302 9.198 -5.865 1.00 0.00 C ATOM 31 OH TYR A 2 4.823 9.346 -4.595 1.00 0.00 O ATOM 0 HA TYR A 2 2.945 6.622 -9.432 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.374 9.110 -10.572 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.756 9.320 -9.932 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.667 7.783 -7.487 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.941 10.051 -9.096 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.603 8.050 -5.207 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.879 10.317 -6.815 1.00 0.00 H new ATOM 0 HH TYR A 2 5.652 9.866 -4.640 1.00 0.00 H new ATOM 41 N LEU A 3 0.550 6.171 -8.884 1.00 0.00 N ATOM 42 CA LEU A 3 -0.882 5.828 -8.598 1.00 0.00 C ATOM 43 C LEU A 3 -1.254 6.340 -7.206 1.00 0.00 C ATOM 44 O LEU A 3 -0.403 6.560 -6.367 1.00 0.00 O ATOM 45 CB LEU A 3 -1.059 4.305 -8.627 1.00 0.00 C ATOM 46 CG LEU A 3 -0.618 3.742 -9.989 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.359 2.238 -9.859 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.714 3.974 -11.037 1.00 0.00 C ATOM 0 H LEU A 3 1.224 5.761 -8.238 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.522 6.289 -9.350 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.472 3.849 -7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.102 4.050 -8.441 1.00 0.00 H new ATOM 0 HG LEU A 3 0.293 4.251 -10.303 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.046 1.838 -10.824 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.427 2.066 -9.123 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.273 1.738 -9.538 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.391 3.571 -11.997 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.630 3.473 -10.723 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.902 5.043 -11.137 1.00 0.00 H new ATOM 60 N THR A 4 -2.523 6.523 -6.950 1.00 0.00 N ATOM 61 CA THR A 4 -2.965 7.012 -5.607 1.00 0.00 C ATOM 62 C THR A 4 -3.425 5.818 -4.769 1.00 0.00 C ATOM 63 O THR A 4 -3.656 4.742 -5.283 1.00 0.00 O ATOM 64 CB THR A 4 -4.129 7.991 -5.778 1.00 0.00 C ATOM 65 OG1 THR A 4 -5.266 7.293 -6.264 1.00 0.00 O ATOM 66 CG2 THR A 4 -3.736 9.087 -6.770 1.00 0.00 C ATOM 0 H THR A 4 -3.277 6.354 -7.616 1.00 0.00 H new ATOM 0 HA THR A 4 -2.138 7.517 -5.108 1.00 0.00 H new ATOM 0 HB THR A 4 -4.366 8.445 -4.816 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.012 7.919 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.566 9.783 -6.891 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.865 9.623 -6.394 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.497 8.637 -7.734 1.00 0.00 H new ATOM 74 N LEU A 5 -3.565 5.998 -3.483 1.00 0.00 N ATOM 75 CA LEU A 5 -4.014 4.871 -2.615 1.00 0.00 C ATOM 76 C LEU A 5 -5.224 4.185 -3.258 1.00 0.00 C ATOM 77 O LEU A 5 -5.208 3.003 -3.534 1.00 0.00 O ATOM 78 CB LEU A 5 -4.403 5.422 -1.235 1.00 0.00 C ATOM 79 CG LEU A 5 -4.398 4.293 -0.192 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.651 4.887 1.199 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.493 3.262 -0.519 1.00 0.00 C ATOM 0 H LEU A 5 -3.388 6.877 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.207 4.146 -2.503 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.705 6.205 -0.938 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.392 5.878 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.429 3.795 -0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.648 4.089 1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.867 5.606 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.618 5.389 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.479 2.467 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.467 3.751 -0.510 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.309 2.837 -1.506 1.00 0.00 H new ATOM 93 N GLN A 6 -6.270 4.924 -3.500 1.00 0.00 N ATOM 94 CA GLN A 6 -7.485 4.324 -4.125 1.00 0.00 C ATOM 95 C GLN A 6 -7.077 3.447 -5.314 1.00 0.00 C ATOM 96 O GLN A 6 -7.501 2.315 -5.433 1.00 0.00 O ATOM 97 CB GLN A 6 -8.413 5.441 -4.609 1.00 0.00 C ATOM 98 CG GLN A 6 -9.061 6.127 -3.404 1.00 0.00 C ATOM 99 CD GLN A 6 -10.081 7.158 -3.891 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.885 8.346 -3.733 1.00 0.00 O ATOM 101 NE2 GLN A 6 -11.171 6.751 -4.480 1.00 0.00 N ATOM 0 H GLN A 6 -6.338 5.920 -3.292 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.004 3.711 -3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.850 6.168 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.182 5.031 -5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.550 5.387 -2.771 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.299 6.613 -2.796 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.337 5.753 -4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.858 7.430 -4.807 1.00 0.00 H new ATOM 110 N GLU A 7 -6.258 3.958 -6.191 1.00 0.00 N ATOM 111 CA GLU A 7 -5.826 3.149 -7.366 1.00 0.00 C ATOM 112 C GLU A 7 -4.874 2.044 -6.898 1.00 0.00 C ATOM 113 O GLU A 7 -4.877 0.940 -7.411 1.00 0.00 O ATOM 114 CB GLU A 7 -5.100 4.049 -8.370 1.00 0.00 C ATOM 115 CG GLU A 7 -6.099 5.011 -9.015 1.00 0.00 C ATOM 116 CD GLU A 7 -5.423 5.744 -10.174 1.00 0.00 C ATOM 117 OE1 GLU A 7 -4.914 5.072 -11.057 1.00 0.00 O ATOM 118 OE2 GLU A 7 -5.425 6.963 -10.161 1.00 0.00 O ATOM 0 H GLU A 7 -5.869 4.900 -6.145 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.701 2.705 -7.842 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.313 4.610 -7.867 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.619 3.441 -9.136 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.969 4.462 -9.376 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.458 5.728 -8.277 1.00 0.00 H new ATOM 125 N TRP A 8 -4.063 2.337 -5.920 1.00 0.00 N ATOM 126 CA TRP A 8 -3.111 1.322 -5.407 1.00 0.00 C ATOM 127 C TRP A 8 -3.872 0.033 -5.093 1.00 0.00 C ATOM 128 O TRP A 8 -3.561 -1.024 -5.605 1.00 0.00 O ATOM 129 CB TRP A 8 -2.461 1.878 -4.140 1.00 0.00 C ATOM 130 CG TRP A 8 -1.203 1.141 -3.831 1.00 0.00 C ATOM 131 CD1 TRP A 8 -0.106 1.096 -4.622 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.894 0.355 -2.654 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.862 0.336 -3.991 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.421 -0.146 -2.777 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.624 0.035 -1.501 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.995 -0.938 -1.788 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.050 -0.767 -0.498 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.262 -1.252 -0.643 1.00 0.00 C ATOM 0 H TRP A 8 -4.021 3.243 -5.453 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.342 1.101 -6.148 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.245 2.938 -4.270 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.153 1.794 -3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.003 1.574 -5.585 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.789 0.154 -4.377 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.631 0.406 -1.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.003 -1.308 -1.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.619 -1.011 0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.701 -1.866 0.130 1.00 0.00 H new ATOM 149 N ASN A 9 -4.872 0.114 -4.260 1.00 0.00 N ATOM 150 CA ASN A 9 -5.657 -1.105 -3.921 1.00 0.00 C ATOM 151 C ASN A 9 -6.438 -1.564 -5.155 1.00 0.00 C ATOM 152 O ASN A 9 -6.694 -2.737 -5.338 1.00 0.00 O ATOM 153 CB ASN A 9 -6.634 -0.787 -2.786 1.00 0.00 C ATOM 154 CG ASN A 9 -5.856 -0.317 -1.556 1.00 0.00 C ATOM 155 OD1 ASN A 9 -4.746 -0.750 -1.322 1.00 0.00 O ATOM 156 ND2 ASN A 9 -6.397 0.558 -0.752 1.00 0.00 N ATOM 0 H ASN A 9 -5.179 0.971 -3.800 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.980 -1.897 -3.602 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.335 -0.015 -3.102 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.222 -1.671 -2.541 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -5.887 0.877 0.072 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.329 0.922 -0.948 1.00 0.00 H new ATOM 163 N ALA A 10 -6.818 -0.647 -6.006 1.00 0.00 N ATOM 164 CA ALA A 10 -7.579 -1.036 -7.228 1.00 0.00 C ATOM 165 C ALA A 10 -6.738 -2.006 -8.058 1.00 0.00 C ATOM 166 O ALA A 10 -7.218 -2.619 -8.992 1.00 0.00 O ATOM 167 CB ALA A 10 -7.895 0.208 -8.059 1.00 0.00 C ATOM 0 H ALA A 10 -6.635 0.352 -5.907 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.513 -1.517 -6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.451 -0.082 -8.951 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.494 0.899 -7.466 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.965 0.695 -8.353 1.00 0.00 H new ATOM 173 N ARG A 11 -5.484 -2.149 -7.724 1.00 0.00 N ATOM 174 CA ARG A 11 -4.608 -3.081 -8.493 1.00 0.00 C ATOM 175 C ARG A 11 -4.805 -4.501 -7.962 1.00 0.00 C ATOM 176 O ARG A 11 -4.776 -5.462 -8.704 1.00 0.00 O ATOM 177 CB ARG A 11 -3.142 -2.668 -8.314 1.00 0.00 C ATOM 178 CG ARG A 11 -2.883 -1.310 -8.996 1.00 0.00 C ATOM 179 CD ARG A 11 -2.572 -1.509 -10.489 1.00 0.00 C ATOM 180 NE ARG A 11 -1.453 -2.498 -10.665 1.00 0.00 N ATOM 181 CZ ARG A 11 -0.281 -2.321 -10.111 1.00 0.00 C ATOM 182 NH1 ARG A 11 0.019 -1.191 -9.534 1.00 0.00 N ATOM 183 NH2 ARG A 11 0.617 -3.265 -10.186 1.00 0.00 N ATOM 0 H ARG A 11 -5.028 -1.662 -6.953 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.867 -3.043 -9.551 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.903 -2.601 -7.253 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.488 -3.428 -8.741 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.756 -0.667 -8.883 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.049 -0.805 -8.509 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.463 -1.862 -11.008 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.297 -0.555 -10.940 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.612 -3.331 -11.232 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.663 -0.433 -9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.936 -1.065 -9.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.403 -4.135 -10.674 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.533 -3.133 -9.756 1.00 0.00 H new ATOM 197 N GLN A 12 -5.020 -4.640 -6.683 1.00 0.00 N ATOM 198 CA GLN A 12 -5.234 -5.997 -6.109 1.00 0.00 C ATOM 199 C GLN A 12 -6.649 -6.463 -6.466 1.00 0.00 C ATOM 200 O GLN A 12 -7.594 -5.701 -6.422 1.00 0.00 O ATOM 201 CB GLN A 12 -5.060 -5.947 -4.576 1.00 0.00 C ATOM 202 CG GLN A 12 -3.596 -6.224 -4.200 1.00 0.00 C ATOM 203 CD GLN A 12 -2.671 -5.325 -5.023 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.641 -5.763 -5.496 1.00 0.00 O ATOM 205 NE2 GLN A 12 -2.999 -4.079 -5.214 1.00 0.00 N ATOM 0 H GLN A 12 -5.057 -3.873 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.505 -6.696 -6.518 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.361 -4.969 -4.200 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.710 -6.684 -4.104 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.443 -6.042 -3.136 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.356 -7.272 -4.382 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.864 -3.713 -4.816 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.391 -3.470 -5.761 1.00 0.00 H new ATOM 214 N ARG A 13 -6.797 -7.706 -6.824 1.00 0.00 N ATOM 215 CA ARG A 13 -8.147 -8.224 -7.188 1.00 0.00 C ATOM 216 C ARG A 13 -8.912 -8.601 -5.918 1.00 0.00 C ATOM 217 O ARG A 13 -10.050 -9.023 -5.973 1.00 0.00 O ATOM 218 CB ARG A 13 -7.998 -9.462 -8.076 1.00 0.00 C ATOM 219 CG ARG A 13 -7.142 -9.119 -9.302 1.00 0.00 C ATOM 220 CD ARG A 13 -7.843 -8.054 -10.155 1.00 0.00 C ATOM 221 NE ARG A 13 -7.355 -8.140 -11.559 1.00 0.00 N ATOM 222 CZ ARG A 13 -8.012 -7.541 -12.515 1.00 0.00 C ATOM 223 NH1 ARG A 13 -9.091 -6.862 -12.238 1.00 0.00 N ATOM 224 NH2 ARG A 13 -7.590 -7.620 -13.748 1.00 0.00 N ATOM 0 H ARG A 13 -6.041 -8.388 -6.881 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.695 -7.452 -7.727 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.535 -10.272 -7.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -8.980 -9.814 -8.393 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.165 -8.755 -8.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.969 -10.016 -9.897 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.923 -8.202 -10.125 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.645 -7.061 -9.751 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.508 -8.666 -11.774 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.421 -6.799 -11.275 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.605 -6.394 -12.985 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.746 -8.150 -13.965 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.104 -7.152 -14.494 1.00 0.00 H new ATOM 238 N ARG A 14 -8.301 -8.455 -4.771 1.00 0.00 N ATOM 239 CA ARG A 14 -9.003 -8.811 -3.501 1.00 0.00 C ATOM 240 C ARG A 14 -8.481 -7.943 -2.353 1.00 0.00 C ATOM 241 O ARG A 14 -7.911 -8.440 -1.403 1.00 0.00 O ATOM 242 CB ARG A 14 -8.748 -10.285 -3.178 1.00 0.00 C ATOM 243 CG ARG A 14 -9.378 -11.164 -4.261 1.00 0.00 C ATOM 244 CD ARG A 14 -9.420 -12.615 -3.776 1.00 0.00 C ATOM 245 NE ARG A 14 -9.724 -13.513 -4.926 1.00 0.00 N ATOM 246 CZ ARG A 14 -9.523 -14.798 -4.817 1.00 0.00 C ATOM 247 NH1 ARG A 14 -9.071 -15.296 -3.698 1.00 0.00 N ATOM 248 NH2 ARG A 14 -9.777 -15.586 -5.826 1.00 0.00 N ATOM 0 H ARG A 14 -7.349 -8.106 -4.658 1.00 0.00 H new ATOM 0 HA ARG A 14 -10.072 -8.638 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.676 -10.475 -3.119 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.169 -10.532 -2.204 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.386 -10.815 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.801 -11.094 -5.183 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.464 -12.889 -3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.178 -12.729 -3.001 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.088 -13.124 -5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.875 -14.681 -2.908 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.914 -16.300 -3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.133 -15.198 -6.700 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.620 -16.590 -5.741 1.00 0.00 H new ATOM 262 N PRO A 15 -8.683 -6.654 -2.436 1.00 0.00 N ATOM 263 CA PRO A 15 -8.235 -5.697 -1.386 1.00 0.00 C ATOM 264 C PRO A 15 -9.223 -5.626 -0.215 1.00 0.00 C ATOM 265 O PRO A 15 -10.104 -6.453 -0.085 1.00 0.00 O ATOM 266 CB PRO A 15 -8.194 -4.366 -2.139 1.00 0.00 C ATOM 267 CG PRO A 15 -9.298 -4.478 -3.142 1.00 0.00 C ATOM 268 CD PRO A 15 -9.361 -5.960 -3.544 1.00 0.00 C ATOM 0 HA PRO A 15 -7.283 -5.981 -0.937 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.351 -3.523 -1.466 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.230 -4.212 -2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.246 -4.149 -2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.102 -3.847 -4.009 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.390 -6.300 -3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.859 -6.138 -4.495 1.00 0.00 H new ATOM 276 N ARG A 16 -9.085 -4.638 0.632 1.00 0.00 N ATOM 277 CA ARG A 16 -10.012 -4.496 1.796 1.00 0.00 C ATOM 278 C ARG A 16 -10.287 -3.008 2.039 1.00 0.00 C ATOM 279 O ARG A 16 -10.147 -2.189 1.153 1.00 0.00 O ATOM 280 CB ARG A 16 -9.364 -5.099 3.051 1.00 0.00 C ATOM 281 CG ARG A 16 -9.133 -6.616 2.864 1.00 0.00 C ATOM 282 CD ARG A 16 -7.719 -6.884 2.333 1.00 0.00 C ATOM 283 NE ARG A 16 -7.687 -8.215 1.667 1.00 0.00 N ATOM 284 CZ ARG A 16 -6.679 -8.542 0.906 1.00 0.00 C ATOM 285 NH1 ARG A 16 -5.697 -7.701 0.727 1.00 0.00 N ATOM 286 NH2 ARG A 16 -6.652 -9.710 0.324 1.00 0.00 N ATOM 0 H ARG A 16 -8.365 -3.919 0.567 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.945 -5.018 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.415 -4.602 3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.003 -4.926 3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.274 -7.131 3.814 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.871 -7.019 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.429 -6.105 1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.000 -6.857 3.151 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.454 -8.872 1.806 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.718 -6.788 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.909 -7.956 0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.419 -10.367 0.464 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.864 -9.965 -0.271 1.00 0.00 H new ATOM 300 N SER A 17 -10.684 -2.655 3.231 1.00 0.00 N ATOM 301 CA SER A 17 -10.975 -1.225 3.529 1.00 0.00 C ATOM 302 C SER A 17 -9.686 -0.404 3.465 1.00 0.00 C ATOM 303 O SER A 17 -8.593 -0.919 3.605 1.00 0.00 O ATOM 304 CB SER A 17 -11.576 -1.113 4.929 1.00 0.00 C ATOM 305 OG SER A 17 -12.730 -1.938 5.011 1.00 0.00 O ATOM 0 H SER A 17 -10.819 -3.297 4.012 1.00 0.00 H new ATOM 0 HA SER A 17 -11.680 -0.842 2.791 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.844 -1.417 5.677 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.839 -0.077 5.143 1.00 0.00 H new ATOM 0 HG SER A 17 -13.118 -1.870 5.909 1.00 0.00 H new ATOM 311 N LEU A 18 -9.807 0.876 3.260 1.00 0.00 N ATOM 312 CA LEU A 18 -8.595 1.731 3.193 1.00 0.00 C ATOM 313 C LEU A 18 -7.982 1.837 4.589 1.00 0.00 C ATOM 314 O LEU A 18 -6.792 2.030 4.740 1.00 0.00 O ATOM 315 CB LEU A 18 -8.983 3.120 2.684 1.00 0.00 C ATOM 316 CG LEU A 18 -9.933 2.986 1.488 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.092 4.350 0.814 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.361 1.983 0.478 1.00 0.00 C ATOM 0 H LEU A 18 -10.693 1.366 3.136 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.866 1.293 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.463 3.688 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.090 3.673 2.391 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.903 2.631 1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.767 4.259 -0.037 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.503 5.063 1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.119 4.701 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.041 1.892 -0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.390 2.333 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.246 1.010 0.956 1.00 0.00 H new ATOM 330 N GLU A 19 -8.782 1.696 5.611 1.00 0.00 N ATOM 331 CA GLU A 19 -8.232 1.772 6.991 1.00 0.00 C ATOM 332 C GLU A 19 -7.405 0.519 7.253 1.00 0.00 C ATOM 333 O GLU A 19 -6.463 0.529 8.018 1.00 0.00 O ATOM 334 CB GLU A 19 -9.375 1.855 8.006 1.00 0.00 C ATOM 335 CG GLU A 19 -10.233 3.087 7.712 1.00 0.00 C ATOM 336 CD GLU A 19 -9.432 4.353 8.026 1.00 0.00 C ATOM 337 OE1 GLU A 19 -9.266 4.649 9.198 1.00 0.00 O ATOM 338 OE2 GLU A 19 -9.000 5.004 7.090 1.00 0.00 O ATOM 0 H GLU A 19 -9.787 1.532 5.549 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.609 2.661 7.092 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.986 0.954 7.956 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.973 1.912 9.018 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.540 3.088 6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.143 3.061 8.312 1.00 0.00 H new ATOM 345 N THR A 20 -7.732 -0.558 6.601 1.00 0.00 N ATOM 346 CA THR A 20 -6.943 -1.798 6.798 1.00 0.00 C ATOM 347 C THR A 20 -5.542 -1.536 6.245 1.00 0.00 C ATOM 348 O THR A 20 -4.551 -1.957 6.807 1.00 0.00 O ATOM 349 CB THR A 20 -7.625 -2.958 6.050 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.688 -3.462 6.845 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.623 -4.082 5.772 1.00 0.00 C ATOM 0 H THR A 20 -8.508 -0.632 5.943 1.00 0.00 H new ATOM 0 HA THR A 20 -6.880 -2.071 7.851 1.00 0.00 H new ATOM 0 HB THR A 20 -8.009 -2.589 5.099 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.128 -4.200 6.373 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.123 -4.893 5.243 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.807 -3.699 5.160 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.225 -4.456 6.715 1.00 0.00 H new ATOM 359 N VAL A 21 -5.457 -0.820 5.158 1.00 0.00 N ATOM 360 CA VAL A 21 -4.122 -0.508 4.584 1.00 0.00 C ATOM 361 C VAL A 21 -3.365 0.408 5.553 1.00 0.00 C ATOM 362 O VAL A 21 -2.163 0.306 5.702 1.00 0.00 O ATOM 363 CB VAL A 21 -4.284 0.191 3.229 1.00 0.00 C ATOM 364 CG1 VAL A 21 -2.929 0.741 2.767 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.802 -0.814 2.195 1.00 0.00 C ATOM 0 H VAL A 21 -6.252 -0.439 4.645 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.563 -1.432 4.437 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.994 1.012 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.047 1.237 1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.557 1.456 3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.218 -0.079 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.917 -0.318 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.091 -1.635 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.766 -1.205 2.519 1.00 0.00 H new ATOM 375 N ARG A 22 -4.049 1.304 6.215 1.00 0.00 N ATOM 376 CA ARG A 22 -3.341 2.209 7.163 1.00 0.00 C ATOM 377 C ARG A 22 -2.544 1.365 8.160 1.00 0.00 C ATOM 378 O ARG A 22 -1.433 1.700 8.517 1.00 0.00 O ATOM 379 CB ARG A 22 -4.355 3.079 7.913 1.00 0.00 C ATOM 380 CG ARG A 22 -4.850 4.201 6.995 1.00 0.00 C ATOM 381 CD ARG A 22 -5.780 5.135 7.773 1.00 0.00 C ATOM 382 NE ARG A 22 -5.915 6.425 7.041 1.00 0.00 N ATOM 383 CZ ARG A 22 -6.880 7.250 7.344 1.00 0.00 C ATOM 384 NH1 ARG A 22 -7.732 6.940 8.282 1.00 0.00 N ATOM 385 NH2 ARG A 22 -6.994 8.384 6.708 1.00 0.00 N ATOM 0 H ARG A 22 -5.056 1.446 6.141 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.664 2.859 6.608 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.196 2.470 8.245 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.895 3.503 8.806 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.002 4.762 6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.377 3.778 6.140 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.758 4.671 7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.382 5.312 8.772 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.253 6.664 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.644 6.053 8.778 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.486 7.584 8.519 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.329 8.626 5.974 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.748 9.028 6.945 1.00 0.00 H new ATOM 399 N ARG A 23 -3.093 0.264 8.604 1.00 0.00 N ATOM 400 CA ARG A 23 -2.349 -0.595 9.564 1.00 0.00 C ATOM 401 C ARG A 23 -1.129 -1.182 8.852 1.00 0.00 C ATOM 402 O ARG A 23 -0.069 -1.325 9.429 1.00 0.00 O ATOM 403 CB ARG A 23 -3.262 -1.731 10.061 1.00 0.00 C ATOM 404 CG ARG A 23 -4.077 -1.258 11.269 1.00 0.00 C ATOM 405 CD ARG A 23 -4.917 -0.044 10.877 1.00 0.00 C ATOM 406 NE ARG A 23 -5.865 0.279 11.981 1.00 0.00 N ATOM 407 CZ ARG A 23 -6.473 1.434 12.003 1.00 0.00 C ATOM 408 NH1 ARG A 23 -6.245 2.311 11.064 1.00 0.00 N ATOM 409 NH2 ARG A 23 -7.309 1.711 12.966 1.00 0.00 N ATOM 0 H ARG A 23 -4.020 -0.074 8.343 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.028 -0.003 10.421 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.932 -2.047 9.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.661 -2.598 10.334 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.724 -2.062 11.621 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.410 -1.001 12.092 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.270 0.810 10.677 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.467 -0.250 9.959 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.039 -0.403 12.720 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.591 2.094 10.312 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.721 3.213 11.082 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.487 1.025 13.700 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.785 2.613 12.985 1.00 0.00 H new ATOM 423 N TRP A 24 -1.273 -1.525 7.601 1.00 0.00 N ATOM 424 CA TRP A 24 -0.123 -2.104 6.861 1.00 0.00 C ATOM 425 C TRP A 24 1.054 -1.133 6.916 1.00 0.00 C ATOM 426 O TRP A 24 2.159 -1.496 7.267 1.00 0.00 O ATOM 427 CB TRP A 24 -0.506 -2.349 5.400 1.00 0.00 C ATOM 428 CG TRP A 24 -1.680 -3.281 5.308 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.296 -3.896 6.350 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.385 -3.711 4.111 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.332 -4.671 5.859 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.426 -4.588 4.484 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.219 -3.420 2.748 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.274 -5.161 3.536 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.070 -3.994 1.789 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.096 -4.863 2.183 1.00 0.00 C ATOM 0 H TRP A 24 -2.135 -1.429 7.064 1.00 0.00 H new ATOM 0 HA TRP A 24 0.155 -3.052 7.321 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.749 -1.402 4.919 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.343 -2.771 4.862 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.023 -3.797 7.390 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.951 -5.235 6.442 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.432 -2.750 2.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.063 -5.830 3.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -2.933 -3.764 0.743 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.748 -5.302 1.442 1.00 0.00 H new ATOM 447 N VAL A 25 0.825 0.102 6.569 1.00 0.00 N ATOM 448 CA VAL A 25 1.931 1.101 6.596 1.00 0.00 C ATOM 449 C VAL A 25 2.513 1.176 8.010 1.00 0.00 C ATOM 450 O VAL A 25 3.694 0.976 8.214 1.00 0.00 O ATOM 451 CB VAL A 25 1.386 2.473 6.196 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.523 3.497 6.201 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.784 2.391 4.792 1.00 0.00 C ATOM 0 H VAL A 25 -0.080 0.464 6.268 1.00 0.00 H new ATOM 0 HA VAL A 25 2.711 0.801 5.896 1.00 0.00 H new ATOM 0 HB VAL A 25 0.618 2.779 6.906 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.134 4.474 5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.955 3.556 7.200 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.291 3.191 5.491 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.395 3.368 4.505 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.554 2.085 4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.026 1.662 4.786 1.00 0.00 H new ATOM 463 N ARG A 26 1.697 1.457 8.990 1.00 0.00 N ATOM 464 CA ARG A 26 2.215 1.536 10.385 1.00 0.00 C ATOM 465 C ARG A 26 3.029 0.277 10.691 1.00 0.00 C ATOM 466 O ARG A 26 4.066 0.332 11.321 1.00 0.00 O ATOM 467 CB ARG A 26 1.043 1.634 11.366 1.00 0.00 C ATOM 468 CG ARG A 26 0.222 2.896 11.072 1.00 0.00 C ATOM 469 CD ARG A 26 1.062 4.155 11.332 1.00 0.00 C ATOM 470 NE ARG A 26 0.155 5.291 11.662 1.00 0.00 N ATOM 471 CZ ARG A 26 0.639 6.376 12.201 1.00 0.00 C ATOM 472 NH1 ARG A 26 1.919 6.472 12.438 1.00 0.00 N ATOM 473 NH2 ARG A 26 -0.158 7.366 12.500 1.00 0.00 N ATOM 0 H ARG A 26 0.698 1.635 8.885 1.00 0.00 H new ATOM 0 HA ARG A 26 2.846 2.418 10.489 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.411 0.750 11.281 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.416 1.662 12.390 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.116 2.884 10.036 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.670 2.911 11.698 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.758 3.979 12.153 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.660 4.395 10.453 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.844 5.220 11.466 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.541 5.699 12.202 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.297 7.320 12.859 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.158 7.291 12.312 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.219 8.215 12.921 1.00 0.00 H new ATOM 487 N GLU A 27 2.566 -0.858 10.247 1.00 0.00 N ATOM 488 CA GLU A 27 3.309 -2.121 10.507 1.00 0.00 C ATOM 489 C GLU A 27 4.469 -2.245 9.516 1.00 0.00 C ATOM 490 O GLU A 27 5.298 -3.125 9.625 1.00 0.00 O ATOM 491 CB GLU A 27 2.364 -3.314 10.341 1.00 0.00 C ATOM 492 CG GLU A 27 1.430 -3.398 11.550 1.00 0.00 C ATOM 493 CD GLU A 27 0.544 -4.639 11.427 1.00 0.00 C ATOM 494 OE1 GLU A 27 1.012 -5.625 10.880 1.00 0.00 O ATOM 495 OE2 GLU A 27 -0.587 -4.583 11.880 1.00 0.00 O ATOM 0 H GLU A 27 1.703 -0.965 9.714 1.00 0.00 H new ATOM 0 HA GLU A 27 3.701 -2.108 11.524 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.782 -3.206 9.426 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.938 -4.236 10.247 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.013 -3.444 12.470 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.812 -2.502 11.608 1.00 0.00 H new ATOM 502 N SER A 28 4.537 -1.367 8.554 1.00 0.00 N ATOM 503 CA SER A 28 5.644 -1.428 7.560 1.00 0.00 C ATOM 504 C SER A 28 5.475 -2.661 6.665 1.00 0.00 C ATOM 505 O SER A 28 6.435 -3.281 6.258 1.00 0.00 O ATOM 506 CB SER A 28 6.980 -1.508 8.303 1.00 0.00 C ATOM 507 OG SER A 28 7.348 -2.870 8.471 1.00 0.00 O ATOM 0 H SER A 28 3.871 -0.607 8.413 1.00 0.00 H new ATOM 0 HA SER A 28 5.623 -0.534 6.936 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.751 -0.978 7.744 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.898 -1.020 9.274 1.00 0.00 H new ATOM 0 HG SER A 28 7.044 -3.185 9.348 1.00 0.00 H new ATOM 513 N ARG A 29 4.257 -3.022 6.358 1.00 0.00 N ATOM 514 CA ARG A 29 4.015 -4.211 5.493 1.00 0.00 C ATOM 515 C ARG A 29 4.042 -3.773 4.021 1.00 0.00 C ATOM 516 O ARG A 29 3.586 -4.481 3.146 1.00 0.00 O ATOM 517 CB ARG A 29 2.630 -4.792 5.852 1.00 0.00 C ATOM 518 CG ARG A 29 2.748 -5.987 6.820 1.00 0.00 C ATOM 519 CD ARG A 29 3.804 -5.739 7.917 1.00 0.00 C ATOM 520 NE ARG A 29 5.078 -6.408 7.521 1.00 0.00 N ATOM 521 CZ ARG A 29 6.186 -6.149 8.161 1.00 0.00 C ATOM 522 NH1 ARG A 29 6.180 -5.318 9.166 1.00 0.00 N ATOM 523 NH2 ARG A 29 7.298 -6.728 7.798 1.00 0.00 N ATOM 0 H ARG A 29 3.415 -2.540 6.672 1.00 0.00 H new ATOM 0 HA ARG A 29 4.783 -4.968 5.649 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.016 -4.015 6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.121 -5.109 4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.780 -6.175 7.284 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.012 -6.884 6.259 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.965 -4.669 8.050 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.454 -6.130 8.872 1.00 0.00 H new ATOM 0 HE ARG A 29 5.083 -7.071 6.746 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.309 -4.870 9.452 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.046 -5.116 9.666 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.301 -7.382 7.015 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.164 -6.527 8.297 1.00 0.00 H new ATOM 537 N ILE A 30 4.570 -2.606 3.745 1.00 0.00 N ATOM 538 CA ILE A 30 4.629 -2.111 2.333 1.00 0.00 C ATOM 539 C ILE A 30 5.973 -1.419 2.100 1.00 0.00 C ATOM 540 O ILE A 30 6.629 -0.989 3.028 1.00 0.00 O ATOM 541 CB ILE A 30 3.500 -1.100 2.090 1.00 0.00 C ATOM 542 CG1 ILE A 30 2.182 -1.636 2.667 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.331 -0.873 0.586 1.00 0.00 C ATOM 544 CD1 ILE A 30 1.070 -0.584 2.528 1.00 0.00 C ATOM 0 H ILE A 30 4.965 -1.972 4.440 1.00 0.00 H new ATOM 0 HA ILE A 30 4.517 -2.953 1.651 1.00 0.00 H new ATOM 0 HB ILE A 30 3.755 -0.161 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.894 -2.549 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.316 -1.896 3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.529 -0.155 0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.261 -0.485 0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.083 -1.817 0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.142 -0.979 2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.353 0.319 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.925 -0.345 1.474 1.00 0.00 H new ATOM 556 N PHE A 31 6.381 -1.291 0.866 1.00 0.00 N ATOM 557 CA PHE A 31 7.677 -0.605 0.579 1.00 0.00 C ATOM 558 C PHE A 31 7.705 -0.169 -0.900 1.00 0.00 C ATOM 559 O PHE A 31 7.258 -0.908 -1.756 1.00 0.00 O ATOM 560 CB PHE A 31 8.838 -1.574 0.828 1.00 0.00 C ATOM 561 CG PHE A 31 9.042 -1.775 2.310 1.00 0.00 C ATOM 562 CD1 PHE A 31 9.828 -0.873 3.038 1.00 0.00 C ATOM 563 CD2 PHE A 31 8.452 -2.868 2.956 1.00 0.00 C ATOM 564 CE1 PHE A 31 10.021 -1.063 4.411 1.00 0.00 C ATOM 565 CE2 PHE A 31 8.646 -3.058 4.328 1.00 0.00 C ATOM 566 CZ PHE A 31 9.430 -2.156 5.056 1.00 0.00 C ATOM 0 H PHE A 31 5.877 -1.630 0.047 1.00 0.00 H new ATOM 0 HA PHE A 31 7.776 0.264 1.229 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.631 -2.531 0.349 1.00 0.00 H new ATOM 0 HB3 PHE A 31 9.750 -1.183 0.378 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.285 -0.031 2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.847 -3.565 2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.626 -0.367 4.973 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.191 -3.901 4.826 1.00 0.00 H new ATOM 0 HZ PHE A 31 9.579 -2.303 6.115 1.00 0.00 H new ATOM 576 N PRO A 32 8.231 1.000 -1.230 1.00 0.00 N ATOM 577 CA PRO A 32 8.812 1.990 -0.264 1.00 0.00 C ATOM 578 C PRO A 32 7.705 2.851 0.380 1.00 0.00 C ATOM 579 O PRO A 32 6.703 3.126 -0.250 1.00 0.00 O ATOM 580 CB PRO A 32 9.706 2.854 -1.160 1.00 0.00 C ATOM 581 CG PRO A 32 9.010 2.867 -2.481 1.00 0.00 C ATOM 582 CD PRO A 32 8.323 1.501 -2.615 1.00 0.00 C ATOM 0 HA PRO A 32 9.343 1.519 0.563 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.815 3.862 -0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.708 2.434 -1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.281 3.676 -2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.719 3.028 -3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.337 1.595 -3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.902 0.825 -3.245 1.00 0.00 H new ATOM 590 N PRO A 33 7.866 3.283 1.612 1.00 0.00 N ATOM 591 CA PRO A 33 6.838 4.124 2.290 1.00 0.00 C ATOM 592 C PRO A 33 6.244 5.186 1.342 1.00 0.00 C ATOM 593 O PRO A 33 6.922 5.663 0.454 1.00 0.00 O ATOM 594 CB PRO A 33 7.624 4.791 3.424 1.00 0.00 C ATOM 595 CG PRO A 33 8.697 3.806 3.779 1.00 0.00 C ATOM 596 CD PRO A 33 9.023 3.027 2.492 1.00 0.00 C ATOM 0 HA PRO A 33 5.985 3.539 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 33 8.050 5.742 3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.982 5.002 4.279 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.582 4.317 4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.359 3.131 4.565 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.952 3.375 2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.145 1.962 2.691 1.00 0.00 H new ATOM 604 N PRO A 34 4.997 5.565 1.523 1.00 0.00 N ATOM 605 CA PRO A 34 4.344 6.594 0.657 1.00 0.00 C ATOM 606 C PRO A 34 4.795 8.013 1.019 1.00 0.00 C ATOM 607 O PRO A 34 5.506 8.223 1.981 1.00 0.00 O ATOM 608 CB PRO A 34 2.852 6.413 0.958 1.00 0.00 C ATOM 609 CG PRO A 34 2.817 5.938 2.374 1.00 0.00 C ATOM 610 CD PRO A 34 4.067 5.067 2.558 1.00 0.00 C ATOM 0 HA PRO A 34 4.596 6.469 -0.396 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.306 7.349 0.838 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.395 5.689 0.284 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.821 6.779 3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.910 5.366 2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.486 5.175 3.558 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.842 4.010 2.419 1.00 0.00 H new ATOM 618 N VAL A 35 4.378 8.990 0.259 1.00 0.00 N ATOM 619 CA VAL A 35 4.771 10.396 0.565 1.00 0.00 C ATOM 620 C VAL A 35 3.763 10.991 1.550 1.00 0.00 C ATOM 621 O VAL A 35 2.613 11.193 1.222 1.00 0.00 O ATOM 622 CB VAL A 35 4.773 11.217 -0.730 1.00 0.00 C ATOM 623 CG1 VAL A 35 4.914 12.709 -0.403 1.00 0.00 C ATOM 624 CG2 VAL A 35 5.950 10.778 -1.605 1.00 0.00 C ATOM 0 H VAL A 35 3.782 8.875 -0.561 1.00 0.00 H new ATOM 0 HA VAL A 35 5.768 10.416 1.004 1.00 0.00 H new ATOM 0 HB VAL A 35 3.835 11.053 -1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.915 13.286 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.078 13.025 0.221 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.849 12.878 0.130 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.955 11.360 -2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.884 10.942 -1.068 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.850 9.719 -1.844 1.00 0.00 H new ATOM 634 N LYS A 36 4.184 11.276 2.752 1.00 0.00 N ATOM 635 CA LYS A 36 3.252 11.856 3.746 1.00 0.00 C ATOM 636 C LYS A 36 2.970 13.313 3.367 1.00 0.00 C ATOM 637 O LYS A 36 3.487 14.239 3.960 1.00 0.00 O ATOM 638 CB LYS A 36 3.892 11.778 5.145 1.00 0.00 C ATOM 639 CG LYS A 36 4.728 10.478 5.292 1.00 0.00 C ATOM 640 CD LYS A 36 6.218 10.773 5.058 1.00 0.00 C ATOM 641 CE LYS A 36 6.966 9.466 4.783 1.00 0.00 C ATOM 642 NZ LYS A 36 8.434 9.704 4.873 1.00 0.00 N ATOM 0 H LYS A 36 5.137 11.130 3.085 1.00 0.00 H new ATOM 0 HA LYS A 36 2.314 11.301 3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.529 12.647 5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.115 11.805 5.908 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.586 10.057 6.287 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.381 9.732 4.577 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.336 11.455 4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.642 11.269 5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.666 8.705 5.503 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.708 9.089 3.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.942 8.816 4.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.714 10.417 4.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.673 10.045 5.826 1.00 0.00 H new ATOM 656 N ASP A 37 2.161 13.516 2.364 1.00 0.00 N ATOM 657 CA ASP A 37 1.849 14.905 1.920 1.00 0.00 C ATOM 658 C ASP A 37 1.091 15.649 3.029 1.00 0.00 C ATOM 659 O ASP A 37 -0.060 16.007 2.881 1.00 0.00 O ATOM 660 CB ASP A 37 1.003 14.853 0.634 1.00 0.00 C ATOM 661 CG ASP A 37 1.357 13.599 -0.164 1.00 0.00 C ATOM 662 OD1 ASP A 37 0.936 12.529 0.242 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.039 13.731 -1.166 1.00 0.00 O ATOM 0 H ASP A 37 1.701 12.778 1.831 1.00 0.00 H new ATOM 0 HA ASP A 37 2.776 15.440 1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.058 14.849 0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.185 15.743 0.031 1.00 0.00 H new ATOM 668 N GLY A 38 1.735 15.895 4.135 1.00 0.00 N ATOM 669 CA GLY A 38 1.058 16.624 5.244 1.00 0.00 C ATOM 670 C GLY A 38 -0.059 15.764 5.840 1.00 0.00 C ATOM 671 O GLY A 38 -0.157 15.611 7.042 1.00 0.00 O ATOM 0 H GLY A 38 2.701 15.623 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.783 16.878 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.646 17.562 4.873 1.00 0.00 H new ATOM 675 N ARG A 39 -0.914 15.206 5.017 1.00 0.00 N ATOM 676 CA ARG A 39 -2.033 14.368 5.554 1.00 0.00 C ATOM 677 C ARG A 39 -2.349 13.217 4.591 1.00 0.00 C ATOM 678 O ARG A 39 -2.800 12.165 4.999 1.00 0.00 O ATOM 679 CB ARG A 39 -3.283 15.242 5.726 1.00 0.00 C ATOM 680 CG ARG A 39 -2.887 16.607 6.294 1.00 0.00 C ATOM 681 CD ARG A 39 -4.146 17.433 6.564 1.00 0.00 C ATOM 682 NE ARG A 39 -4.834 16.911 7.778 1.00 0.00 N ATOM 683 CZ ARG A 39 -5.752 17.629 8.366 1.00 0.00 C ATOM 684 NH1 ARG A 39 -6.070 18.802 7.888 1.00 0.00 N ATOM 685 NH2 ARG A 39 -6.352 17.176 9.433 1.00 0.00 N ATOM 0 H ARG A 39 -0.886 15.294 4.001 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.733 13.952 6.516 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.784 15.369 4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.992 14.752 6.394 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.319 16.478 7.216 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.239 17.131 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.882 18.481 6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.816 17.386 5.705 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.588 15.993 8.149 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.601 19.157 7.055 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.787 19.363 8.348 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.104 16.260 9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.069 17.738 9.892 1.00 0.00 H new ATOM 699 N GLU A 40 -2.133 13.404 3.315 1.00 0.00 N ATOM 700 CA GLU A 40 -2.442 12.314 2.336 1.00 0.00 C ATOM 701 C GLU A 40 -1.241 11.380 2.188 1.00 0.00 C ATOM 702 O GLU A 40 -0.222 11.540 2.829 1.00 0.00 O ATOM 703 CB GLU A 40 -2.786 12.936 0.966 1.00 0.00 C ATOM 704 CG GLU A 40 -4.295 13.168 0.864 1.00 0.00 C ATOM 705 CD GLU A 40 -4.593 14.112 -0.302 1.00 0.00 C ATOM 706 OE1 GLU A 40 -3.986 15.168 -0.353 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.424 13.761 -1.125 1.00 0.00 O ATOM 0 H GLU A 40 -1.757 14.260 2.907 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.293 11.739 2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.255 13.880 0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.456 12.276 0.164 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.810 12.219 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.671 13.593 1.794 1.00 0.00 H new ATOM 714 N TYR A 41 -1.371 10.396 1.336 1.00 0.00 N ATOM 715 CA TYR A 41 -0.262 9.425 1.119 1.00 0.00 C ATOM 716 C TYR A 41 -0.245 9.003 -0.353 1.00 0.00 C ATOM 717 O TYR A 41 -1.091 8.257 -0.804 1.00 0.00 O ATOM 718 CB TYR A 41 -0.495 8.199 2.006 1.00 0.00 C ATOM 719 CG TYR A 41 -0.247 8.573 3.451 1.00 0.00 C ATOM 720 CD1 TYR A 41 1.041 8.931 3.869 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.304 8.568 4.373 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.272 9.282 5.204 1.00 0.00 C ATOM 723 CE2 TYR A 41 -1.071 8.920 5.708 1.00 0.00 C ATOM 724 CZ TYR A 41 0.217 9.277 6.123 1.00 0.00 C ATOM 725 OH TYR A 41 0.447 9.622 7.440 1.00 0.00 O ATOM 0 H TYR A 41 -2.207 10.224 0.777 1.00 0.00 H new ATOM 0 HA TYR A 41 0.694 9.883 1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.515 7.835 1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.171 7.389 1.709 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.856 8.936 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.298 8.293 4.053 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.266 9.557 5.525 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.885 8.916 6.418 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.392 9.568 7.944 1.00 0.00 H new ATOM 735 N LEU A 42 0.716 9.474 -1.104 1.00 0.00 N ATOM 736 CA LEU A 42 0.785 9.096 -2.546 1.00 0.00 C ATOM 737 C LEU A 42 1.421 7.712 -2.670 1.00 0.00 C ATOM 738 O LEU A 42 2.533 7.488 -2.234 1.00 0.00 O ATOM 739 CB LEU A 42 1.631 10.118 -3.312 1.00 0.00 C ATOM 740 CG LEU A 42 1.150 11.538 -2.994 1.00 0.00 C ATOM 741 CD1 LEU A 42 2.093 12.549 -3.649 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.273 11.739 -3.534 1.00 0.00 C ATOM 0 H LEU A 42 1.453 10.102 -0.783 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.221 9.080 -2.966 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.681 10.011 -3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.559 9.932 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 42 1.146 11.685 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.754 13.561 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.102 12.410 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.096 12.398 -4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.610 12.750 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.277 11.591 -4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.945 11.019 -3.067 1.00 0.00 H new ATOM 754 N PHE A 43 0.719 6.778 -3.254 1.00 0.00 N ATOM 755 CA PHE A 43 1.270 5.397 -3.401 1.00 0.00 C ATOM 756 C PHE A 43 1.905 5.240 -4.786 1.00 0.00 C ATOM 757 O PHE A 43 1.232 4.972 -5.763 1.00 0.00 O ATOM 758 CB PHE A 43 0.130 4.386 -3.223 1.00 0.00 C ATOM 759 CG PHE A 43 -0.145 4.200 -1.748 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.950 5.119 -1.056 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.428 3.121 -1.066 1.00 0.00 C ATOM 762 CE1 PHE A 43 -1.178 4.953 0.315 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.194 2.956 0.304 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.606 3.873 0.994 1.00 0.00 C ATOM 0 H PHE A 43 -0.217 6.912 -3.638 1.00 0.00 H new ATOM 0 HA PHE A 43 2.034 5.219 -2.645 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.768 4.739 -3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.399 3.433 -3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.393 5.953 -1.581 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.051 2.416 -1.597 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.796 5.660 0.849 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.632 2.120 0.829 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.782 3.747 2.052 1.00 0.00 H new ATOM 774 N HIS A 44 3.197 5.400 -4.873 1.00 0.00 N ATOM 775 CA HIS A 44 3.883 5.259 -6.188 1.00 0.00 C ATOM 776 C HIS A 44 3.770 3.812 -6.671 1.00 0.00 C ATOM 777 O HIS A 44 3.714 2.887 -5.886 1.00 0.00 O ATOM 778 CB HIS A 44 5.359 5.630 -6.034 1.00 0.00 C ATOM 779 CG HIS A 44 6.050 5.502 -7.364 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.034 4.554 -7.600 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.909 6.194 -8.541 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.442 4.701 -8.873 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.788 5.687 -9.492 1.00 0.00 N ATOM 0 H HIS A 44 3.809 5.623 -4.088 1.00 0.00 H new ATOM 0 HA HIS A 44 3.414 5.922 -6.915 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.452 6.650 -5.661 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.834 4.978 -5.301 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.220 7.009 -8.704 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.206 4.095 -9.338 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.907 6.001 -10.455 1.00 0.00 H new ATOM 791 N GLU A 45 3.737 3.611 -7.959 1.00 0.00 N ATOM 792 CA GLU A 45 3.629 2.226 -8.497 1.00 0.00 C ATOM 793 C GLU A 45 4.693 1.341 -7.845 1.00 0.00 C ATOM 794 O GLU A 45 4.682 0.134 -7.989 1.00 0.00 O ATOM 795 CB GLU A 45 3.844 2.250 -10.012 1.00 0.00 C ATOM 796 CG GLU A 45 5.079 3.092 -10.338 1.00 0.00 C ATOM 797 CD GLU A 45 5.380 3.001 -11.835 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.788 2.158 -12.488 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.199 3.776 -12.303 1.00 0.00 O ATOM 0 H GLU A 45 3.780 4.347 -8.663 1.00 0.00 H new ATOM 0 HA GLU A 45 2.639 1.826 -8.276 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.973 1.235 -10.388 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.967 2.665 -10.508 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.909 4.130 -10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.935 2.739 -9.762 1.00 0.00 H new ATOM 806 N SER A 46 5.615 1.930 -7.134 1.00 0.00 N ATOM 807 CA SER A 46 6.682 1.124 -6.477 1.00 0.00 C ATOM 808 C SER A 46 6.176 0.584 -5.137 1.00 0.00 C ATOM 809 O SER A 46 6.809 -0.247 -4.516 1.00 0.00 O ATOM 810 CB SER A 46 7.909 2.006 -6.239 1.00 0.00 C ATOM 811 OG SER A 46 7.535 3.127 -5.449 1.00 0.00 O ATOM 0 H SER A 46 5.675 2.936 -6.980 1.00 0.00 H new ATOM 0 HA SER A 46 6.950 0.287 -7.122 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.689 1.435 -5.735 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.322 2.339 -7.191 1.00 0.00 H new ATOM 0 HG SER A 46 7.620 3.945 -5.982 1.00 0.00 H new ATOM 817 N ALA A 47 5.041 1.045 -4.681 1.00 0.00 N ATOM 818 CA ALA A 47 4.512 0.547 -3.385 1.00 0.00 C ATOM 819 C ALA A 47 3.904 -0.838 -3.592 1.00 0.00 C ATOM 820 O ALA A 47 3.171 -1.071 -4.531 1.00 0.00 O ATOM 821 CB ALA A 47 3.438 1.507 -2.865 1.00 0.00 C ATOM 0 H ALA A 47 4.462 1.742 -5.150 1.00 0.00 H new ATOM 0 HA ALA A 47 5.321 0.487 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.051 1.140 -1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.873 2.496 -2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.625 1.569 -3.588 1.00 0.00 H new ATOM 827 N VAL A 48 4.204 -1.760 -2.719 1.00 0.00 N ATOM 828 CA VAL A 48 3.648 -3.138 -2.856 1.00 0.00 C ATOM 829 C VAL A 48 3.570 -3.787 -1.476 1.00 0.00 C ATOM 830 O VAL A 48 4.411 -3.561 -0.628 1.00 0.00 O ATOM 831 CB VAL A 48 4.580 -3.979 -3.726 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.695 -3.367 -5.123 1.00 0.00 C ATOM 833 CG2 VAL A 48 5.960 -4.021 -3.066 1.00 0.00 C ATOM 0 H VAL A 48 4.813 -1.619 -1.913 1.00 0.00 H new ATOM 0 HA VAL A 48 2.658 -3.083 -3.309 1.00 0.00 H new ATOM 0 HB VAL A 48 4.179 -4.988 -3.822 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.362 -3.976 -5.733 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.709 -3.332 -5.587 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.096 -2.356 -5.046 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.637 -4.619 -3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.351 -3.008 -2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.876 -4.467 -2.075 1.00 0.00 H new ATOM 843 N LYS A 49 2.578 -4.600 -1.241 1.00 0.00 N ATOM 844 CA LYS A 49 2.468 -5.266 0.089 1.00 0.00 C ATOM 845 C LYS A 49 3.416 -6.471 0.133 1.00 0.00 C ATOM 846 O LYS A 49 3.436 -7.308 -0.745 1.00 0.00 O ATOM 847 CB LYS A 49 1.010 -5.697 0.353 1.00 0.00 C ATOM 848 CG LYS A 49 0.618 -6.931 -0.476 1.00 0.00 C ATOM 849 CD LYS A 49 0.786 -6.640 -1.969 1.00 0.00 C ATOM 850 CE LYS A 49 0.066 -7.716 -2.783 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.390 -7.688 -2.463 1.00 0.00 N ATOM 0 H LYS A 49 1.842 -4.832 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 49 2.755 -4.565 0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.883 -5.916 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.339 -4.872 0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.238 -7.781 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.416 -7.206 -0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.380 -5.657 -2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.844 -6.619 -2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.219 -7.544 -3.849 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.481 -8.698 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.923 -8.139 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.560 -8.203 -1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.703 -6.702 -2.356 1.00 0.00 H new ATOM 865 N VAL A 50 4.221 -6.552 1.150 1.00 0.00 N ATOM 866 CA VAL A 50 5.183 -7.685 1.264 1.00 0.00 C ATOM 867 C VAL A 50 4.521 -8.840 2.023 1.00 0.00 C ATOM 868 O VAL A 50 3.537 -8.660 2.712 1.00 0.00 O ATOM 869 CB VAL A 50 6.432 -7.213 2.021 1.00 0.00 C ATOM 870 CG1 VAL A 50 7.350 -6.438 1.072 1.00 0.00 C ATOM 871 CG2 VAL A 50 6.015 -6.299 3.179 1.00 0.00 C ATOM 0 H VAL A 50 4.257 -5.878 1.915 1.00 0.00 H new ATOM 0 HA VAL A 50 5.470 -8.027 0.270 1.00 0.00 H new ATOM 0 HB VAL A 50 6.963 -8.081 2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 50 8.235 -6.105 1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 50 7.651 -7.085 0.248 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.818 -5.572 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.902 -5.964 3.716 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.481 -5.434 2.786 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.365 -6.848 3.860 1.00 0.00 H new