USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 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 24 GLN : amide:sc= 0.279 K(o=-4.5,f=-6) USER MOD Set 1.2: A 26 ASN :FLIP amide:sc= -4.75 F(o=-8.3!,f=-4.5) USER MOD Set 2.1: A 14 GLN :FLIP amide:sc= 0.00176 F(o=-1.4,f=-0.55) USER MOD Set 2.2: A 18 THR OG1 : rot -80:sc= -0.556 USER MOD Single : A 1 GLY N :NH3+ 174:sc= -0.173 (180deg=-0.178) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0.415 X(o=0.41,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.0587 (180deg=-0.292) USER MOD Single : A 36 SER OG : rot -23:sc= -2.78! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.7) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.883 14.620 -13.746 1.00 0.00 N ATOM 2 CA GLY A 1 -8.198 14.588 -15.202 1.00 0.00 C ATOM 3 C GLY A 1 -7.627 15.779 -15.946 1.00 0.00 C ATOM 4 O GLY A 1 -7.807 15.905 -17.158 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.379 13.842 -13.266 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.857 14.513 -13.610 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.192 15.528 -13.344 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.803 13.669 -15.636 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.279 14.564 -15.336 1.00 0.00 H new ATOM 10 N ARG A 2 -6.939 16.657 -15.221 1.00 0.00 N ATOM 11 CA ARG A 2 -6.342 17.844 -15.821 1.00 0.00 C ATOM 12 C ARG A 2 -4.866 17.618 -16.129 1.00 0.00 C ATOM 13 O ARG A 2 -4.452 17.656 -17.287 1.00 0.00 O ATOM 14 CB ARG A 2 -6.501 19.046 -14.888 1.00 0.00 C ATOM 15 CG ARG A 2 -7.949 19.433 -14.637 1.00 0.00 C ATOM 16 CD ARG A 2 -8.052 20.625 -13.698 1.00 0.00 C ATOM 17 NE ARG A 2 -9.435 21.047 -13.497 1.00 0.00 N ATOM 18 CZ ARG A 2 -9.804 21.975 -12.619 1.00 0.00 C ATOM 19 NH1 ARG A 2 -8.895 22.572 -11.860 1.00 0.00 N ATOM 20 NH2 ARG A 2 -11.082 22.306 -12.499 1.00 0.00 N ATOM 0 H ARG A 2 -6.782 16.568 -14.217 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.862 18.046 -16.758 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.023 18.821 -13.935 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.974 19.899 -15.315 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.432 19.672 -15.584 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.485 18.585 -14.211 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.608 20.368 -12.736 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.475 21.456 -14.103 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.160 20.605 -14.062 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.911 22.320 -11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.180 23.284 -11.187 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.784 21.849 -13.081 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.363 23.018 -11.825 1.00 0.00 H new ATOM 34 N ARG A 3 -4.077 17.382 -15.084 1.00 0.00 N ATOM 35 CA ARG A 3 -2.646 17.151 -15.242 1.00 0.00 C ATOM 36 C ARG A 3 -2.193 15.943 -14.428 1.00 0.00 C ATOM 37 O ARG A 3 -1.016 15.582 -14.437 1.00 0.00 O ATOM 38 CB ARG A 3 -1.857 18.391 -14.816 1.00 0.00 C ATOM 39 CG ARG A 3 -2.112 18.809 -13.377 1.00 0.00 C ATOM 40 CD ARG A 3 -1.290 20.030 -13.000 1.00 0.00 C ATOM 41 NE ARG A 3 0.142 19.799 -13.162 1.00 0.00 N ATOM 42 CZ ARG A 3 1.043 20.773 -13.227 1.00 0.00 C ATOM 43 NH1 ARG A 3 0.661 22.040 -13.156 1.00 0.00 N ATOM 44 NH2 ARG A 3 2.329 20.481 -13.366 1.00 0.00 N ATOM 0 H ARG A 3 -4.406 17.346 -14.119 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.453 16.949 -16.295 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.792 18.196 -14.946 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.113 19.219 -15.477 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.172 19.026 -13.242 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.868 17.984 -12.708 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.593 20.875 -13.618 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.498 20.301 -11.965 1.00 0.00 H new ATOM 0 HE ARG A 3 0.469 18.835 -13.229 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -0.327 22.270 -13.051 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.355 22.786 -13.206 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.628 19.507 -13.423 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.020 21.230 -13.416 1.00 0.00 H new ATOM 58 N ARG A 4 -3.136 15.321 -13.725 1.00 0.00 N ATOM 59 CA ARG A 4 -2.834 14.154 -12.905 1.00 0.00 C ATOM 60 C ARG A 4 -2.860 12.880 -13.746 1.00 0.00 C ATOM 61 O ARG A 4 -3.921 12.440 -14.187 1.00 0.00 O ATOM 62 CB ARG A 4 -3.835 14.039 -11.754 1.00 0.00 C ATOM 63 CG ARG A 4 -3.572 12.861 -10.830 1.00 0.00 C ATOM 64 CD ARG A 4 -4.569 12.817 -9.684 1.00 0.00 C ATOM 65 NE ARG A 4 -5.943 12.665 -10.158 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.995 12.554 -9.351 1.00 0.00 C ATOM 67 NH1 ARG A 4 -6.833 12.580 -8.035 1.00 0.00 N ATOM 68 NH2 ARG A 4 -8.211 12.418 -9.863 1.00 0.00 N ATOM 0 H ARG A 4 -4.115 15.607 -13.708 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.832 14.278 -12.494 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.811 14.959 -11.170 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.840 13.949 -12.166 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.628 11.932 -11.398 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.560 12.930 -10.431 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.321 11.989 -9.020 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.487 13.732 -9.097 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.105 12.643 -11.165 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.899 12.685 -7.638 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.642 12.495 -7.420 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.339 12.399 -10.875 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.018 12.333 -9.245 1.00 0.00 H new ATOM 82 N ARG A 5 -1.686 12.295 -13.963 1.00 0.00 N ATOM 83 CA ARG A 5 -1.576 11.073 -14.751 1.00 0.00 C ATOM 84 C ARG A 5 -2.161 9.884 -13.996 1.00 0.00 C ATOM 85 O ARG A 5 -2.578 8.897 -14.601 1.00 0.00 O ATOM 86 CB ARG A 5 -0.113 10.793 -15.106 1.00 0.00 C ATOM 87 CG ARG A 5 0.520 11.850 -15.999 1.00 0.00 C ATOM 88 CD ARG A 5 0.921 13.088 -15.209 1.00 0.00 C ATOM 89 NE ARG A 5 1.807 12.763 -14.095 1.00 0.00 N ATOM 90 CZ ARG A 5 2.437 13.676 -13.361 1.00 0.00 C ATOM 91 NH1 ARG A 5 2.281 14.967 -13.621 1.00 0.00 N ATOM 92 NH2 ARG A 5 3.227 13.296 -12.365 1.00 0.00 N ATOM 0 H ARG A 5 -0.798 12.647 -13.604 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.144 11.215 -15.670 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.465 10.716 -14.185 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.049 9.826 -15.604 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.398 11.432 -16.491 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.182 12.131 -16.784 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.418 13.796 -15.872 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.026 13.581 -14.829 1.00 0.00 H new ATOM 0 HE ARG A 5 1.951 11.779 -13.866 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.676 15.264 -14.387 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.766 15.663 -13.055 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.351 12.304 -12.162 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.710 13.996 -11.802 1.00 0.00 H new ATOM 106 N SER A 6 -2.190 9.990 -12.671 1.00 0.00 N ATOM 107 CA SER A 6 -2.723 8.925 -11.828 1.00 0.00 C ATOM 108 C SER A 6 -4.199 8.682 -12.125 1.00 0.00 C ATOM 109 O SER A 6 -4.969 9.625 -12.307 1.00 0.00 O ATOM 110 CB SER A 6 -2.541 9.277 -10.351 1.00 0.00 C ATOM 111 OG SER A 6 -1.171 9.446 -10.032 1.00 0.00 O ATOM 0 H SER A 6 -1.850 10.803 -12.158 1.00 0.00 H new ATOM 0 HA SER A 6 -2.171 8.011 -12.049 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.086 10.193 -10.122 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.967 8.489 -9.731 1.00 0.00 H new ATOM 0 HG SER A 6 -1.082 9.672 -9.083 1.00 0.00 H new ATOM 117 N VAL A 7 -4.585 7.411 -12.174 1.00 0.00 N ATOM 118 CA VAL A 7 -5.969 7.039 -12.450 1.00 0.00 C ATOM 119 C VAL A 7 -6.633 6.460 -11.201 1.00 0.00 C ATOM 120 O VAL A 7 -6.175 6.694 -10.082 1.00 0.00 O ATOM 121 CB VAL A 7 -6.057 6.025 -13.610 1.00 0.00 C ATOM 122 CG1 VAL A 7 -7.263 6.322 -14.491 1.00 0.00 C ATOM 123 CG2 VAL A 7 -4.778 6.042 -14.437 1.00 0.00 C ATOM 0 H VAL A 7 -3.958 6.620 -12.026 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.499 7.945 -12.745 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.178 5.029 -13.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.308 5.596 -15.303 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -8.174 6.257 -13.895 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.172 7.326 -14.906 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.861 5.320 -15.250 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.626 7.039 -14.851 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.931 5.779 -13.803 1.00 0.00 H new ATOM 133 N GLN A 8 -7.711 5.707 -11.396 1.00 0.00 N ATOM 134 CA GLN A 8 -8.446 5.117 -10.278 1.00 0.00 C ATOM 135 C GLN A 8 -8.527 3.596 -10.387 1.00 0.00 C ATOM 136 O GLN A 8 -9.615 3.020 -10.399 1.00 0.00 O ATOM 137 CB GLN A 8 -9.850 5.710 -10.223 1.00 0.00 C ATOM 138 CG GLN A 8 -10.582 5.646 -11.553 1.00 0.00 C ATOM 139 CD GLN A 8 -11.959 6.283 -11.497 1.00 0.00 C ATOM 140 OE1 GLN A 8 -12.112 7.295 -10.651 1.00 0.00 O flip ATOM 141 NE2 GLN A 8 -12.873 5.870 -12.211 1.00 0.00 N flip ATOM 0 H GLN A 8 -8.096 5.490 -12.315 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.906 5.351 -9.361 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.432 5.179 -9.470 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.786 6.749 -9.901 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.986 6.147 -12.315 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -10.681 4.604 -11.859 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.710 5.089 -12.847 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.793 6.309 -12.167 1.00 0.00 H new ATOM 150 N TRP A 9 -7.370 2.953 -10.460 1.00 0.00 N ATOM 151 CA TRP A 9 -7.306 1.498 -10.560 1.00 0.00 C ATOM 152 C TRP A 9 -6.078 0.954 -9.831 1.00 0.00 C ATOM 153 O TRP A 9 -5.445 1.670 -9.054 1.00 0.00 O ATOM 154 CB TRP A 9 -7.315 1.047 -12.027 1.00 0.00 C ATOM 155 CG TRP A 9 -6.319 1.752 -12.904 1.00 0.00 C ATOM 156 CD1 TRP A 9 -5.388 2.678 -12.526 1.00 0.00 C ATOM 157 CD2 TRP A 9 -6.161 1.581 -14.318 1.00 0.00 C ATOM 158 NE1 TRP A 9 -4.667 3.093 -13.615 1.00 0.00 N ATOM 159 CE2 TRP A 9 -5.119 2.433 -14.726 1.00 0.00 C ATOM 160 CE3 TRP A 9 -6.798 0.789 -15.279 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -4.698 2.516 -16.049 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -6.380 0.873 -16.594 1.00 0.00 C ATOM 163 CH2 TRP A 9 -5.337 1.731 -16.969 1.00 0.00 C ATOM 0 H TRP A 9 -6.461 3.415 -10.452 1.00 0.00 H new ATOM 0 HA TRP A 9 -8.194 1.090 -10.077 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -7.119 -0.025 -12.065 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.314 1.203 -12.435 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -5.242 3.031 -11.516 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.915 3.782 -13.600 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.602 0.124 -14.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.895 3.177 -16.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.865 0.267 -17.345 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.032 1.773 -18.004 1.00 0.00 H new ATOM 174 N CYS A 10 -5.744 -0.308 -10.083 1.00 0.00 N ATOM 175 CA CYS A 10 -4.598 -0.939 -9.433 1.00 0.00 C ATOM 176 C CYS A 10 -3.283 -0.570 -10.118 1.00 0.00 C ATOM 177 O CYS A 10 -2.217 -0.646 -9.506 1.00 0.00 O ATOM 178 CB CYS A 10 -4.764 -2.460 -9.429 1.00 0.00 C ATOM 179 SG CYS A 10 -6.433 -3.028 -8.971 1.00 0.00 S ATOM 0 H CYS A 10 -6.248 -0.913 -10.731 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.561 -0.570 -8.408 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.521 -2.843 -10.420 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.043 -2.891 -8.735 1.00 0.00 H new ATOM 184 N ALA A 11 -3.362 -0.173 -11.386 1.00 0.00 N ATOM 185 CA ALA A 11 -2.171 0.194 -12.150 1.00 0.00 C ATOM 186 C ALA A 11 -1.321 1.222 -11.411 1.00 0.00 C ATOM 187 O ALA A 11 -0.103 1.269 -11.582 1.00 0.00 O ATOM 188 CB ALA A 11 -2.559 0.721 -13.520 1.00 0.00 C ATOM 0 H ALA A 11 -4.236 -0.097 -11.906 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.571 -0.707 -12.273 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.660 0.989 -14.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.105 -0.049 -14.065 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.191 1.602 -13.405 1.00 0.00 H new ATOM 194 N VAL A 12 -1.967 2.045 -10.590 1.00 0.00 N ATOM 195 CA VAL A 12 -1.259 3.071 -9.831 1.00 0.00 C ATOM 196 C VAL A 12 -1.611 3.009 -8.348 1.00 0.00 C ATOM 197 O VAL A 12 -0.743 3.165 -7.489 1.00 0.00 O ATOM 198 CB VAL A 12 -1.576 4.482 -10.363 1.00 0.00 C ATOM 199 CG1 VAL A 12 -0.752 5.531 -9.631 1.00 0.00 C ATOM 200 CG2 VAL A 12 -1.331 4.556 -11.862 1.00 0.00 C ATOM 0 H VAL A 12 -2.975 2.022 -10.434 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.194 2.872 -9.954 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.630 4.688 -10.178 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.991 6.520 -10.022 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.982 5.497 -8.566 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.309 5.329 -9.780 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.560 5.560 -12.219 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.286 4.326 -12.072 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.970 3.835 -12.371 1.00 0.00 H new ATOM 210 N SER A 13 -2.886 2.780 -8.051 1.00 0.00 N ATOM 211 CA SER A 13 -3.346 2.707 -6.670 1.00 0.00 C ATOM 212 C SER A 13 -3.763 1.287 -6.296 1.00 0.00 C ATOM 213 O SER A 13 -4.928 0.914 -6.438 1.00 0.00 O ATOM 214 CB SER A 13 -4.517 3.667 -6.452 1.00 0.00 C ATOM 215 OG SER A 13 -4.132 5.008 -6.702 1.00 0.00 O ATOM 0 H SER A 13 -3.618 2.642 -8.748 1.00 0.00 H new ATOM 0 HA SER A 13 -2.515 2.997 -6.027 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.342 3.394 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.881 3.575 -5.429 1.00 0.00 H new ATOM 0 HG SER A 13 -4.899 5.601 -6.557 1.00 0.00 H new ATOM 221 N GLN A 14 -2.804 0.496 -5.819 1.00 0.00 N ATOM 222 CA GLN A 14 -3.080 -0.878 -5.413 1.00 0.00 C ATOM 223 C GLN A 14 -2.363 -1.210 -4.103 1.00 0.00 C ATOM 224 O GLN A 14 -1.204 -0.839 -3.914 1.00 0.00 O ATOM 225 CB GLN A 14 -2.660 -1.868 -6.508 1.00 0.00 C ATOM 226 CG GLN A 14 -1.153 -2.025 -6.666 1.00 0.00 C ATOM 227 CD GLN A 14 -0.780 -2.921 -7.832 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.619 -3.914 -8.109 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 0.254 -2.729 -8.472 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.832 0.783 -5.705 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.155 -0.970 -5.257 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.094 -2.843 -6.286 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.081 -1.541 -7.459 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.702 -1.043 -6.808 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.736 -2.438 -5.747 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.870 -1.954 -8.225 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.495 -3.345 -9.249 1.00 0.00 H new ATOM 238 N PRO A 15 -3.046 -1.909 -3.175 1.00 0.00 N ATOM 239 CA PRO A 15 -2.460 -2.291 -1.884 1.00 0.00 C ATOM 240 C PRO A 15 -1.348 -3.322 -2.046 1.00 0.00 C ATOM 241 O PRO A 15 -0.855 -3.541 -3.153 1.00 0.00 O ATOM 242 CB PRO A 15 -3.644 -2.891 -1.119 1.00 0.00 C ATOM 243 CG PRO A 15 -4.577 -3.362 -2.178 1.00 0.00 C ATOM 244 CD PRO A 15 -4.437 -2.384 -3.309 1.00 0.00 C ATOM 0 HA PRO A 15 -1.997 -1.446 -1.375 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.326 -3.713 -0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.117 -2.149 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.325 -4.372 -2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.603 -3.391 -1.811 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.609 -2.859 -4.275 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.152 -1.565 -3.224 1.00 0.00 H new ATOM 252 N GLU A 16 -0.950 -3.946 -0.943 1.00 0.00 N ATOM 253 CA GLU A 16 0.103 -4.954 -0.977 1.00 0.00 C ATOM 254 C GLU A 16 -0.450 -6.286 -1.474 1.00 0.00 C ATOM 255 O GLU A 16 -0.470 -7.277 -0.745 1.00 0.00 O ATOM 256 CB GLU A 16 0.728 -5.125 0.408 1.00 0.00 C ATOM 257 CG GLU A 16 1.197 -3.815 1.024 1.00 0.00 C ATOM 258 CD GLU A 16 1.420 -3.918 2.521 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.452 -4.240 3.244 1.00 0.00 O ATOM 260 OE2 GLU A 16 2.558 -3.670 2.972 1.00 0.00 O ATOM 0 H GLU A 16 -1.339 -3.772 -0.016 1.00 0.00 H new ATOM 0 HA GLU A 16 0.877 -4.618 -1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.000 -5.590 1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.575 -5.807 0.335 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.125 -3.504 0.543 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.458 -3.039 0.824 1.00 0.00 H new ATOM 267 N ALA A 17 -0.904 -6.292 -2.723 1.00 0.00 N ATOM 268 CA ALA A 17 -1.457 -7.489 -3.340 1.00 0.00 C ATOM 269 C ALA A 17 -1.080 -7.565 -4.808 1.00 0.00 C ATOM 270 O ALA A 17 -1.916 -7.353 -5.687 1.00 0.00 O ATOM 271 CB ALA A 17 -2.968 -7.533 -3.180 1.00 0.00 C ATOM 0 H ALA A 17 -0.899 -5.473 -3.331 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.032 -8.353 -2.830 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.357 -8.437 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.222 -7.536 -2.120 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.410 -6.658 -3.656 1.00 0.00 H new ATOM 277 N THR A 18 0.194 -7.830 -5.072 1.00 0.00 N ATOM 278 CA THR A 18 0.655 -8.001 -6.433 1.00 0.00 C ATOM 279 C THR A 18 1.452 -9.298 -6.557 1.00 0.00 C ATOM 280 O THR A 18 1.206 -10.038 -7.478 1.00 0.00 O ATOM 281 CB THR A 18 1.454 -6.807 -6.980 1.00 0.00 C ATOM 282 OG1 THR A 18 0.691 -5.602 -6.842 1.00 0.00 O ATOM 283 CG2 THR A 18 1.801 -7.024 -8.445 1.00 0.00 C ATOM 0 H THR A 18 0.919 -7.930 -4.361 1.00 0.00 H new ATOM 0 HA THR A 18 -0.238 -8.057 -7.055 1.00 0.00 H new ATOM 0 HB THR A 18 2.377 -6.719 -6.407 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.035 -5.545 -7.568 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.366 -6.169 -8.815 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.402 -7.928 -8.547 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.884 -7.131 -9.024 1.00 0.00 H new ATOM 291 N LYS A 19 2.385 -9.582 -5.624 1.00 0.00 N ATOM 292 CA LYS A 19 3.186 -10.828 -5.640 1.00 0.00 C ATOM 293 C LYS A 19 2.603 -11.774 -4.595 1.00 0.00 C ATOM 294 O LYS A 19 2.172 -11.305 -3.573 1.00 0.00 O ATOM 295 CB LYS A 19 4.655 -10.530 -5.317 1.00 0.00 C ATOM 296 CG LYS A 19 5.626 -11.593 -5.791 1.00 0.00 C ATOM 297 CD LYS A 19 7.065 -11.100 -5.785 1.00 0.00 C ATOM 298 CE LYS A 19 7.702 -11.223 -7.163 1.00 0.00 C ATOM 299 NZ LYS A 19 9.156 -10.906 -7.138 1.00 0.00 N ATOM 0 H LYS A 19 2.604 -8.962 -4.845 1.00 0.00 H new ATOM 0 HA LYS A 19 3.148 -11.282 -6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.928 -9.577 -5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.761 -10.412 -4.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.542 -12.471 -5.151 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.355 -11.907 -6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.093 -10.060 -5.461 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.645 -11.674 -5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.559 -12.236 -7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.197 -10.551 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.549 -11.002 -8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.293 -9.931 -6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.644 -11.563 -6.496 1.00 0.00 H new ATOM 313 N CYS A 20 2.579 -13.095 -4.799 1.00 0.00 N ATOM 314 CA CYS A 20 1.951 -13.944 -3.771 1.00 0.00 C ATOM 315 C CYS A 20 2.638 -15.281 -3.468 1.00 0.00 C ATOM 316 O CYS A 20 2.192 -15.975 -2.552 1.00 0.00 O ATOM 317 CB CYS A 20 0.504 -14.217 -4.135 1.00 0.00 C ATOM 318 SG CYS A 20 0.094 -15.992 -4.149 1.00 0.00 S ATOM 0 H CYS A 20 2.960 -13.580 -5.611 1.00 0.00 H new ATOM 0 HA CYS A 20 2.049 -13.357 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.146 -13.706 -3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.297 -13.794 -5.118 1.00 0.00 H new ATOM 323 N PHE A 21 3.720 -15.660 -4.143 1.00 0.00 N ATOM 324 CA PHE A 21 4.275 -16.980 -3.850 1.00 0.00 C ATOM 325 C PHE A 21 4.540 -17.230 -2.353 1.00 0.00 C ATOM 326 O PHE A 21 3.814 -18.029 -1.759 1.00 0.00 O ATOM 327 CB PHE A 21 5.454 -17.413 -4.743 1.00 0.00 C ATOM 328 CG PHE A 21 6.457 -16.381 -5.168 1.00 0.00 C ATOM 329 CD1 PHE A 21 6.128 -15.379 -6.069 1.00 0.00 C ATOM 330 CD2 PHE A 21 7.765 -16.478 -4.727 1.00 0.00 C ATOM 331 CE1 PHE A 21 7.089 -14.494 -6.514 1.00 0.00 C ATOM 332 CE2 PHE A 21 8.726 -15.590 -5.158 1.00 0.00 C ATOM 333 CZ PHE A 21 8.390 -14.595 -6.056 1.00 0.00 C ATOM 0 H PHE A 21 4.206 -15.113 -4.854 1.00 0.00 H new ATOM 0 HA PHE A 21 3.462 -17.651 -4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.994 -18.201 -4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 21 5.037 -17.860 -5.646 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.112 -15.291 -6.425 1.00 0.00 H new ATOM 0 HD2 PHE A 21 8.036 -17.261 -4.035 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.825 -13.721 -7.221 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.740 -15.671 -4.795 1.00 0.00 H new ATOM 0 HZ PHE A 21 9.141 -13.899 -6.399 1.00 0.00 H new ATOM 343 N GLN A 22 5.534 -16.601 -1.708 1.00 0.00 N ATOM 344 CA GLN A 22 5.734 -16.909 -0.277 1.00 0.00 C ATOM 345 C GLN A 22 6.274 -15.807 0.627 1.00 0.00 C ATOM 346 O GLN A 22 5.641 -15.425 1.608 1.00 0.00 O ATOM 347 CB GLN A 22 6.706 -18.053 -0.099 1.00 0.00 C ATOM 348 CG GLN A 22 7.223 -18.091 1.332 1.00 0.00 C ATOM 349 CD GLN A 22 6.287 -18.839 2.260 1.00 0.00 C ATOM 350 OE1 GLN A 22 6.491 -20.018 2.553 1.00 0.00 O ATOM 351 NE2 GLN A 22 5.233 -18.157 2.705 1.00 0.00 N ATOM 0 H GLN A 22 6.175 -15.920 -2.116 1.00 0.00 H new ATOM 0 HA GLN A 22 4.709 -17.117 0.030 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.216 -18.996 -0.341 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.540 -17.941 -0.791 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.204 -18.565 1.349 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.355 -17.072 1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.106 -17.182 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.553 -18.610 3.316 1.00 0.00 H new ATOM 360 N TRP A 23 7.438 -15.318 0.250 1.00 0.00 N ATOM 361 CA TRP A 23 8.259 -14.378 1.030 1.00 0.00 C ATOM 362 C TRP A 23 7.470 -13.489 2.003 1.00 0.00 C ATOM 363 O TRP A 23 6.875 -13.985 2.958 1.00 0.00 O ATOM 364 CB TRP A 23 8.923 -13.511 -0.027 1.00 0.00 C ATOM 365 CG TRP A 23 8.061 -13.484 -1.255 1.00 0.00 C ATOM 366 CD1 TRP A 23 8.395 -13.849 -2.520 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.669 -13.166 -1.299 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.312 -13.721 -3.351 1.00 0.00 N ATOM 369 CE2 TRP A 23 6.250 -13.311 -2.619 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.738 -12.757 -0.352 1.00 0.00 C ATOM 371 CZ2 TRP A 23 4.956 -13.068 -3.001 1.00 0.00 C ATOM 372 CZ3 TRP A 23 4.466 -12.521 -0.741 1.00 0.00 C ATOM 373 CH2 TRP A 23 4.089 -12.675 -2.048 1.00 0.00 C ATOM 0 H TRP A 23 7.866 -15.567 -0.642 1.00 0.00 H new ATOM 0 HA TRP A 23 8.946 -14.931 1.671 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.067 -12.500 0.353 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.910 -13.904 -0.270 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.372 -14.191 -2.827 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.307 -13.904 -4.354 1.00 0.00 H new ATOM 0 HE3 TRP A 23 6.027 -12.630 0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.643 -13.187 -4.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.736 -12.206 -0.010 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.064 -12.475 -2.324 1.00 0.00 H new ATOM 384 N GLN A 24 7.503 -12.185 1.796 1.00 0.00 N ATOM 385 CA GLN A 24 6.789 -11.267 2.674 1.00 0.00 C ATOM 386 C GLN A 24 5.452 -10.867 2.061 1.00 0.00 C ATOM 387 O GLN A 24 5.403 -10.262 0.991 1.00 0.00 O ATOM 388 CB GLN A 24 7.641 -10.031 2.971 1.00 0.00 C ATOM 389 CG GLN A 24 8.059 -9.254 1.735 1.00 0.00 C ATOM 390 CD GLN A 24 8.965 -8.083 2.064 1.00 0.00 C ATOM 391 OE1 GLN A 24 8.875 -7.496 3.142 1.00 0.00 O ATOM 392 NE2 GLN A 24 9.848 -7.739 1.134 1.00 0.00 N ATOM 0 H GLN A 24 8.012 -11.737 1.034 1.00 0.00 H new ATOM 0 HA GLN A 24 6.592 -11.779 3.616 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.082 -9.368 3.632 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.535 -10.341 3.512 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.572 -9.924 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.170 -8.888 1.222 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.888 -8.253 0.254 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.486 -6.961 1.300 1.00 0.00 H new ATOM 401 N ARG A 25 4.372 -11.246 2.743 1.00 0.00 N ATOM 402 CA ARG A 25 2.997 -10.946 2.305 1.00 0.00 C ATOM 403 C ARG A 25 2.804 -9.513 1.774 1.00 0.00 C ATOM 404 O ARG A 25 1.709 -9.165 1.333 1.00 0.00 O ATOM 405 CB ARG A 25 2.008 -11.193 3.446 1.00 0.00 C ATOM 406 CG ARG A 25 2.533 -10.838 4.833 1.00 0.00 C ATOM 407 CD ARG A 25 2.761 -9.343 4.989 1.00 0.00 C ATOM 408 NE ARG A 25 4.160 -8.972 4.786 1.00 0.00 N ATOM 409 CZ ARG A 25 5.016 -8.754 5.782 1.00 0.00 C ATOM 410 NH1 ARG A 25 4.621 -8.884 7.042 1.00 0.00 N ATOM 411 NH2 ARG A 25 6.267 -8.402 5.520 1.00 0.00 N ATOM 0 H ARG A 25 4.419 -11.771 3.617 1.00 0.00 H new ATOM 0 HA ARG A 25 2.804 -11.621 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.104 -10.615 3.256 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.722 -12.245 3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.823 -11.177 5.587 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.468 -11.368 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.137 -8.806 4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.445 -9.031 5.985 1.00 0.00 H new ATOM 0 HE ARG A 25 4.499 -8.875 3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.659 -9.152 7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.279 -8.716 7.803 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.576 -8.298 4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.921 -8.236 6.285 1.00 0.00 H new ATOM 425 N ASN A 26 3.836 -8.676 1.832 1.00 0.00 N ATOM 426 CA ASN A 26 3.734 -7.314 1.312 1.00 0.00 C ATOM 427 C ASN A 26 4.786 -7.052 0.229 1.00 0.00 C ATOM 428 O ASN A 26 5.323 -5.948 0.130 1.00 0.00 O ATOM 429 CB ASN A 26 3.876 -6.292 2.443 1.00 0.00 C ATOM 430 CG ASN A 26 5.098 -6.530 3.311 1.00 0.00 C ATOM 431 OD1 ASN A 26 6.126 -7.154 2.746 1.00 0.00 O flip ATOM 432 ND2 ASN A 26 5.117 -6.155 4.484 1.00 0.00 N flip ATOM 0 H ASN A 26 4.745 -8.913 2.230 1.00 0.00 H new ATOM 0 HA ASN A 26 2.747 -7.205 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.931 -5.291 2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.983 -6.323 3.067 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.307 -5.679 4.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.943 -6.320 5.059 1.00 0.00 H new ATOM 439 N MET A 27 5.077 -8.072 -0.581 1.00 0.00 N ATOM 440 CA MET A 27 6.067 -7.944 -1.653 1.00 0.00 C ATOM 441 C MET A 27 5.381 -7.867 -3.017 1.00 0.00 C ATOM 442 O MET A 27 5.832 -8.474 -3.984 1.00 0.00 O ATOM 443 CB MET A 27 7.037 -9.129 -1.625 1.00 0.00 C ATOM 444 CG MET A 27 8.296 -8.914 -2.453 1.00 0.00 C ATOM 445 SD MET A 27 9.244 -7.477 -1.918 1.00 0.00 S ATOM 446 CE MET A 27 10.683 -7.611 -2.975 1.00 0.00 C ATOM 0 H MET A 27 4.643 -8.993 -0.516 1.00 0.00 H new ATOM 0 HA MET A 27 6.626 -7.022 -1.491 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.323 -9.328 -0.592 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.521 -10.017 -1.990 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.924 -9.803 -2.389 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.021 -8.793 -3.501 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.368 -6.790 -2.763 1.00 0.00 H new ATOM 0 HE2 MET A 27 11.185 -8.560 -2.787 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.373 -7.565 -4.019 1.00 0.00 H new ATOM 456 N ARG A 28 4.316 -7.079 -3.082 1.00 0.00 N ATOM 457 CA ARG A 28 3.514 -6.911 -4.293 1.00 0.00 C ATOM 458 C ARG A 28 4.362 -6.778 -5.573 1.00 0.00 C ATOM 459 O ARG A 28 5.048 -5.778 -5.773 1.00 0.00 O ATOM 460 CB ARG A 28 2.608 -5.684 -4.118 1.00 0.00 C ATOM 461 CG ARG A 28 3.360 -4.366 -4.080 1.00 0.00 C ATOM 462 CD ARG A 28 2.428 -3.193 -3.820 1.00 0.00 C ATOM 463 NE ARG A 28 3.110 -1.911 -3.974 1.00 0.00 N ATOM 464 CZ ARG A 28 2.584 -0.744 -3.612 1.00 0.00 C ATOM 465 NH1 ARG A 28 1.373 -0.695 -3.073 1.00 0.00 N ATOM 466 NH2 ARG A 28 3.271 0.376 -3.792 1.00 0.00 N ATOM 0 H ARG A 28 3.979 -6.532 -2.290 1.00 0.00 H new ATOM 0 HA ARG A 28 2.918 -7.814 -4.424 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.888 -5.657 -4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.039 -5.793 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.122 -4.404 -3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.879 -4.216 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.584 -3.240 -4.508 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.021 -3.269 -2.812 1.00 0.00 H new ATOM 0 HE ARG A 28 4.044 -1.910 -4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.841 -1.554 -2.935 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.974 0.202 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.202 0.342 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.869 1.271 -3.515 1.00 0.00 H new ATOM 480 N LYS A 29 4.271 -7.798 -6.453 1.00 0.00 N ATOM 481 CA LYS A 29 5.020 -7.823 -7.728 1.00 0.00 C ATOM 482 C LYS A 29 4.522 -8.886 -8.763 1.00 0.00 C ATOM 483 O LYS A 29 5.107 -8.984 -9.841 1.00 0.00 O ATOM 484 CB LYS A 29 6.510 -8.084 -7.466 1.00 0.00 C ATOM 485 CG LYS A 29 7.289 -6.916 -6.871 1.00 0.00 C ATOM 486 CD LYS A 29 7.240 -5.686 -7.767 1.00 0.00 C ATOM 487 CE LYS A 29 7.936 -4.499 -7.121 1.00 0.00 C ATOM 488 NZ LYS A 29 9.343 -4.813 -6.749 1.00 0.00 N ATOM 0 H LYS A 29 3.684 -8.618 -6.303 1.00 0.00 H new ATOM 0 HA LYS A 29 4.848 -6.840 -8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.598 -8.937 -6.793 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.981 -8.370 -8.406 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.880 -6.668 -5.892 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.327 -7.212 -6.717 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.714 -5.911 -8.722 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.202 -5.430 -7.979 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.923 -3.653 -7.808 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.385 -4.196 -6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.841 -3.934 -6.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.351 -5.456 -5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.821 -5.269 -7.552 1.00 0.00 H new ATOM 502 N VAL A 30 3.465 -9.675 -8.468 1.00 0.00 N ATOM 503 CA VAL A 30 2.991 -10.714 -9.433 1.00 0.00 C ATOM 504 C VAL A 30 1.510 -10.591 -9.906 1.00 0.00 C ATOM 505 O VAL A 30 1.239 -9.780 -10.793 1.00 0.00 O ATOM 506 CB VAL A 30 3.292 -12.149 -8.933 1.00 0.00 C ATOM 507 CG1 VAL A 30 2.681 -13.202 -9.841 1.00 0.00 C ATOM 508 CG2 VAL A 30 4.791 -12.367 -8.865 1.00 0.00 C ATOM 0 H VAL A 30 2.932 -9.623 -7.600 1.00 0.00 H new ATOM 0 HA VAL A 30 3.580 -10.509 -10.327 1.00 0.00 H new ATOM 0 HB VAL A 30 2.849 -12.250 -7.942 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.915 -14.195 -9.456 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.599 -13.071 -9.874 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.090 -13.097 -10.846 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.996 -13.378 -8.513 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.223 -12.234 -9.857 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.233 -11.646 -8.177 1.00 0.00 H new ATOM 518 N ARG A 31 0.535 -11.366 -9.337 1.00 0.00 N ATOM 519 CA ARG A 31 -0.850 -11.302 -9.883 1.00 0.00 C ATOM 520 C ARG A 31 -2.104 -11.439 -8.934 1.00 0.00 C ATOM 521 O ARG A 31 -2.895 -10.496 -8.887 1.00 0.00 O ATOM 522 CB ARG A 31 -0.966 -12.336 -10.999 1.00 0.00 C ATOM 523 CG ARG A 31 -0.197 -11.969 -12.259 1.00 0.00 C ATOM 524 CD ARG A 31 -0.272 -13.072 -13.302 1.00 0.00 C ATOM 525 NE ARG A 31 0.483 -12.733 -14.506 1.00 0.00 N ATOM 526 CZ ARG A 31 0.702 -13.583 -15.505 1.00 0.00 C ATOM 527 NH1 ARG A 31 0.219 -14.817 -15.451 1.00 0.00 N ATOM 528 NH2 ARG A 31 1.404 -13.198 -16.563 1.00 0.00 N ATOM 0 H ARG A 31 0.671 -12.002 -8.551 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.926 -10.258 -10.188 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.605 -13.296 -10.631 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.018 -12.467 -11.252 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.600 -11.046 -12.676 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.846 -11.777 -12.006 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.115 -13.999 -12.879 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.314 -13.253 -13.565 1.00 0.00 H new ATOM 0 HE ARG A 31 0.864 -11.790 -14.585 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.323 -15.118 -14.641 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.389 -15.465 -16.220 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.776 -12.249 -16.610 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.572 -13.851 -17.329 1.00 0.00 H new ATOM 542 N GLY A 32 -2.331 -12.570 -8.194 1.00 0.00 N ATOM 543 CA GLY A 32 -3.605 -12.698 -7.407 1.00 0.00 C ATOM 544 C GLY A 32 -3.607 -13.202 -5.922 1.00 0.00 C ATOM 545 O GLY A 32 -3.806 -12.381 -5.030 1.00 0.00 O ATOM 0 H GLY A 32 -1.692 -13.362 -8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.077 -11.716 -7.408 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.258 -13.366 -7.969 1.00 0.00 H new ATOM 549 N PRO A 33 -3.499 -14.551 -5.642 1.00 0.00 N ATOM 550 CA PRO A 33 -3.554 -15.174 -4.258 1.00 0.00 C ATOM 551 C PRO A 33 -2.818 -14.389 -3.124 1.00 0.00 C ATOM 552 O PRO A 33 -2.679 -13.191 -3.286 1.00 0.00 O ATOM 553 CB PRO A 33 -3.008 -16.571 -4.523 1.00 0.00 C ATOM 554 CG PRO A 33 -3.464 -16.879 -5.900 1.00 0.00 C ATOM 555 CD PRO A 33 -3.329 -15.592 -6.665 1.00 0.00 C ATOM 0 HA PRO A 33 -4.560 -15.168 -3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.921 -16.596 -4.448 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.394 -17.293 -3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.858 -17.667 -6.347 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.496 -17.231 -5.902 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.357 -15.518 -7.153 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.085 -15.511 -7.446 1.00 0.00 H new ATOM 563 N PRO A 34 -2.281 -15.010 -1.976 1.00 0.00 N ATOM 564 CA PRO A 34 -1.685 -14.257 -0.864 1.00 0.00 C ATOM 565 C PRO A 34 -1.751 -12.788 -1.117 1.00 0.00 C ATOM 566 O PRO A 34 -2.847 -12.224 -1.163 1.00 0.00 O ATOM 567 CB PRO A 34 -0.282 -14.839 -0.890 1.00 0.00 C ATOM 568 CG PRO A 34 -0.557 -16.312 -1.099 1.00 0.00 C ATOM 569 CD PRO A 34 -1.962 -16.418 -1.727 1.00 0.00 C ATOM 0 HA PRO A 34 -2.172 -14.348 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.320 -14.418 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.255 -14.652 0.040 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.193 -16.756 -1.753 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.515 -16.851 -0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.957 -17.005 -2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.678 -16.887 -1.052 1.00 0.00 H new ATOM 577 N VAL A 35 -0.631 -12.137 -1.210 1.00 0.00 N ATOM 578 CA VAL A 35 -0.702 -10.766 -1.610 1.00 0.00 C ATOM 579 C VAL A 35 -1.282 -10.889 -3.042 1.00 0.00 C ATOM 580 O VAL A 35 -2.488 -10.705 -3.198 1.00 0.00 O ATOM 581 CB VAL A 35 0.652 -10.013 -1.409 1.00 0.00 C ATOM 582 CG1 VAL A 35 1.732 -10.967 -0.912 1.00 0.00 C ATOM 583 CG2 VAL A 35 1.118 -9.228 -2.624 1.00 0.00 C ATOM 0 H VAL A 35 0.300 -12.510 -1.025 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.336 -10.116 -1.007 1.00 0.00 H new ATOM 0 HB VAL A 35 0.463 -9.261 -0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.666 -10.421 -0.779 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.425 -11.399 0.041 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.878 -11.764 -1.642 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.064 -8.736 -2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.253 -9.907 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.371 -8.477 -2.880 1.00 0.00 H new ATOM 593 N SER A 36 -0.484 -11.185 -4.086 1.00 0.00 N ATOM 594 CA SER A 36 -1.076 -11.509 -5.407 1.00 0.00 C ATOM 595 C SER A 36 -0.139 -12.328 -6.325 1.00 0.00 C ATOM 596 O SER A 36 0.987 -11.952 -6.537 1.00 0.00 O ATOM 597 CB SER A 36 -1.665 -10.308 -6.128 1.00 0.00 C ATOM 598 OG SER A 36 -2.648 -9.665 -5.342 1.00 0.00 O ATOM 0 H SER A 36 0.535 -11.208 -4.050 1.00 0.00 H new ATOM 0 HA SER A 36 -1.916 -12.161 -5.165 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.871 -9.601 -6.370 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.105 -10.629 -7.072 1.00 0.00 H new ATOM 0 HG SER A 36 -3.008 -10.298 -4.686 1.00 0.00 H new ATOM 604 N CYS A 37 -0.580 -13.471 -6.867 1.00 0.00 N ATOM 605 CA CYS A 37 0.315 -14.252 -7.746 1.00 0.00 C ATOM 606 C CYS A 37 -0.376 -14.877 -8.972 1.00 0.00 C ATOM 607 O CYS A 37 0.308 -15.376 -9.866 1.00 0.00 O ATOM 608 CB CYS A 37 1.033 -15.347 -6.959 1.00 0.00 C ATOM 609 SG CYS A 37 -0.092 -16.486 -6.106 1.00 0.00 S ATOM 0 H CYS A 37 -1.509 -13.867 -6.725 1.00 0.00 H new ATOM 0 HA CYS A 37 1.030 -13.525 -8.130 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.666 -15.917 -7.640 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.692 -14.883 -6.225 1.00 0.00 H new ATOM 614 N ILE A 38 -1.707 -14.860 -9.030 1.00 0.00 N ATOM 615 CA ILE A 38 -2.424 -15.440 -10.167 1.00 0.00 C ATOM 616 C ILE A 38 -3.234 -14.404 -10.956 1.00 0.00 C ATOM 617 O ILE A 38 -3.037 -14.257 -12.162 1.00 0.00 O ATOM 618 CB ILE A 38 -3.376 -16.565 -9.723 1.00 0.00 C ATOM 619 CG1 ILE A 38 -2.602 -17.767 -9.159 1.00 0.00 C ATOM 620 CG2 ILE A 38 -4.260 -16.978 -10.879 1.00 0.00 C ATOM 621 CD1 ILE A 38 -1.390 -18.170 -9.974 1.00 0.00 C ATOM 0 H ILE A 38 -2.307 -14.455 -8.311 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.648 -15.843 -10.818 1.00 0.00 H new ATOM 0 HB ILE A 38 -4.006 -16.185 -8.919 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.281 -17.533 -8.144 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.278 -18.619 -9.090 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.931 -17.774 -10.557 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.847 -16.122 -11.212 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -3.640 -17.336 -11.701 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.904 -19.025 -9.505 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.703 -18.439 -10.983 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.690 -17.336 -10.022 1.00 0.00 H new ATOM 633 N LYS A 39 -4.149 -13.708 -10.278 1.00 0.00 N ATOM 634 CA LYS A 39 -4.995 -12.698 -10.927 1.00 0.00 C ATOM 635 C LYS A 39 -4.186 -11.800 -11.858 1.00 0.00 C ATOM 636 O LYS A 39 -3.589 -10.813 -11.427 1.00 0.00 O ATOM 637 CB LYS A 39 -5.708 -11.840 -9.877 1.00 0.00 C ATOM 638 CG LYS A 39 -6.601 -12.639 -8.940 1.00 0.00 C ATOM 639 CD LYS A 39 -7.422 -11.736 -8.031 1.00 0.00 C ATOM 640 CE LYS A 39 -6.541 -10.935 -7.083 1.00 0.00 C ATOM 641 NZ LYS A 39 -7.346 -10.120 -6.132 1.00 0.00 N ATOM 0 H LYS A 39 -4.325 -13.824 -9.280 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.735 -13.230 -11.524 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.962 -11.308 -9.288 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.310 -11.086 -10.384 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.270 -13.269 -9.526 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.987 -13.304 -8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.017 -11.054 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.121 -12.341 -7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.897 -11.614 -6.524 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.888 -10.280 -7.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.709 -9.590 -5.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.942 -9.454 -6.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.950 -10.747 -5.563 1.00 0.00 H new ATOM 655 N ARG A 40 -4.182 -12.145 -13.144 1.00 0.00 N ATOM 656 CA ARG A 40 -3.442 -11.380 -14.143 1.00 0.00 C ATOM 657 C ARG A 40 -4.210 -10.132 -14.571 1.00 0.00 C ATOM 658 O ARG A 40 -4.050 -9.063 -13.980 1.00 0.00 O ATOM 659 CB ARG A 40 -3.125 -12.254 -15.363 1.00 0.00 C ATOM 660 CG ARG A 40 -4.237 -13.228 -15.729 1.00 0.00 C ATOM 661 CD ARG A 40 -4.025 -13.829 -17.109 1.00 0.00 C ATOM 662 NE ARG A 40 -2.808 -14.631 -17.177 1.00 0.00 N ATOM 663 CZ ARG A 40 -2.518 -15.446 -18.188 1.00 0.00 C ATOM 664 NH1 ARG A 40 -3.355 -15.566 -19.210 1.00 0.00 N ATOM 665 NH2 ARG A 40 -1.389 -16.142 -18.177 1.00 0.00 N ATOM 0 H ARG A 40 -4.684 -12.950 -13.518 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.506 -11.058 -13.687 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.925 -11.608 -16.218 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.212 -12.817 -15.167 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.281 -14.026 -14.987 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.197 -12.712 -15.700 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.883 -14.449 -17.369 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.974 -13.030 -17.848 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.143 -14.563 -16.407 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.224 -15.033 -19.223 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.129 -16.192 -19.983 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.742 -16.053 -17.393 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.167 -16.767 -18.952 1.00 0.00 H new ATOM 679 N ASP A 41 -5.043 -10.271 -15.600 1.00 0.00 N ATOM 680 CA ASP A 41 -5.828 -9.152 -16.106 1.00 0.00 C ATOM 681 C ASP A 41 -7.199 -9.622 -16.579 1.00 0.00 C ATOM 682 O ASP A 41 -7.302 -10.514 -17.423 1.00 0.00 O ATOM 683 CB ASP A 41 -5.089 -8.469 -17.259 1.00 0.00 C ATOM 684 CG ASP A 41 -3.714 -7.974 -16.854 1.00 0.00 C ATOM 685 OD1 ASP A 41 -2.745 -8.755 -16.964 1.00 0.00 O ATOM 686 OD2 ASP A 41 -3.606 -6.805 -16.428 1.00 0.00 O ATOM 0 H ASP A 41 -5.190 -11.149 -16.099 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.966 -8.438 -15.294 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.990 -9.169 -18.088 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.682 -7.629 -17.620 1.00 0.00 H new ATOM 691 N SER A 42 -8.251 -9.023 -16.029 1.00 0.00 N ATOM 692 CA SER A 42 -9.614 -9.384 -16.405 1.00 0.00 C ATOM 693 C SER A 42 -10.174 -8.419 -17.455 1.00 0.00 C ATOM 694 O SER A 42 -10.684 -8.859 -18.485 1.00 0.00 O ATOM 695 CB SER A 42 -10.525 -9.427 -15.174 1.00 0.00 C ATOM 696 OG SER A 42 -10.073 -10.391 -14.238 1.00 0.00 O ATOM 0 H SER A 42 -8.187 -8.288 -15.324 1.00 0.00 H new ATOM 0 HA SER A 42 -9.583 -10.380 -16.846 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.553 -8.444 -14.704 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.544 -9.663 -15.480 1.00 0.00 H new ATOM 0 HG SER A 42 -10.670 -10.398 -13.461 1.00 0.00 H new ATOM 702 N PRO A 43 -10.094 -7.088 -17.221 1.00 0.00 N ATOM 703 CA PRO A 43 -10.590 -6.098 -18.163 1.00 0.00 C ATOM 704 C PRO A 43 -9.501 -5.619 -19.119 1.00 0.00 C ATOM 705 O PRO A 43 -9.439 -6.052 -20.271 1.00 0.00 O ATOM 706 CB PRO A 43 -11.051 -4.964 -17.247 1.00 0.00 C ATOM 707 CG PRO A 43 -10.242 -5.097 -15.988 1.00 0.00 C ATOM 708 CD PRO A 43 -9.530 -6.432 -16.033 1.00 0.00 C ATOM 0 HA PRO A 43 -11.375 -6.489 -18.810 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.888 -3.993 -17.715 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.118 -5.041 -17.036 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.522 -4.283 -15.909 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.887 -5.038 -15.112 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.451 -6.307 -16.119 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.713 -7.014 -15.130 1.00 0.00 H new ATOM 716 N ILE A 44 -8.641 -4.727 -18.634 1.00 0.00 N ATOM 717 CA ILE A 44 -7.551 -4.201 -19.433 1.00 0.00 C ATOM 718 C ILE A 44 -6.319 -3.984 -18.574 1.00 0.00 C ATOM 719 O ILE A 44 -5.244 -3.616 -19.051 1.00 0.00 O ATOM 720 CB ILE A 44 -7.953 -2.883 -20.125 1.00 0.00 C ATOM 721 CG1 ILE A 44 -6.832 -2.407 -21.040 1.00 0.00 C ATOM 722 CG2 ILE A 44 -8.289 -1.819 -19.091 1.00 0.00 C ATOM 723 CD1 ILE A 44 -7.268 -1.370 -22.052 1.00 0.00 C ATOM 0 H ILE A 44 -8.683 -4.355 -17.685 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.319 -4.935 -20.205 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.842 -3.063 -20.730 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.030 -1.991 -20.430 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -6.418 -3.266 -21.569 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.570 -0.896 -19.597 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.119 -2.161 -18.473 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.419 -1.636 -18.461 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.416 -1.081 -22.667 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -8.049 -1.788 -22.688 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -7.654 -0.494 -21.532 1.00 0.00 H new ATOM 735 N GLN A 45 -6.500 -4.241 -17.302 1.00 0.00 N ATOM 736 CA GLN A 45 -5.437 -4.091 -16.314 1.00 0.00 C ATOM 737 C GLN A 45 -5.836 -4.752 -14.999 1.00 0.00 C ATOM 738 O GLN A 45 -5.395 -5.857 -14.684 1.00 0.00 O ATOM 739 CB GLN A 45 -5.122 -2.610 -16.090 1.00 0.00 C ATOM 740 CG GLN A 45 -3.657 -2.338 -15.781 1.00 0.00 C ATOM 741 CD GLN A 45 -3.201 -2.970 -14.481 1.00 0.00 C ATOM 742 OE1 GLN A 45 -3.977 -3.105 -13.536 1.00 0.00 O ATOM 743 NE2 GLN A 45 -1.935 -3.364 -14.427 1.00 0.00 N ATOM 0 H GLN A 45 -7.387 -4.561 -16.913 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.541 -4.583 -16.693 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.407 -2.048 -16.979 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.733 -2.238 -15.268 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.042 -2.716 -16.598 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.495 -1.261 -15.732 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.325 -3.233 -15.234 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.572 -3.798 -13.578 1.00 0.00 H new ATOM 752 N CYS A 46 -6.677 -4.060 -14.234 1.00 0.00 N ATOM 753 CA CYS A 46 -7.151 -4.566 -12.951 1.00 0.00 C ATOM 754 C CYS A 46 -8.591 -4.127 -12.704 1.00 0.00 C ATOM 755 O CYS A 46 -9.482 -4.957 -12.520 1.00 0.00 O ATOM 756 CB CYS A 46 -6.252 -4.067 -11.819 1.00 0.00 C ATOM 757 SG CYS A 46 -6.742 -4.646 -10.163 1.00 0.00 S ATOM 0 H CYS A 46 -7.045 -3.142 -14.484 1.00 0.00 H new ATOM 0 HA CYS A 46 -7.116 -5.655 -12.976 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -5.229 -4.387 -12.015 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.251 -2.977 -11.825 1.00 0.00 H new ATOM 762 N ILE A 47 -8.807 -2.815 -12.704 1.00 0.00 N ATOM 763 CA ILE A 47 -10.136 -2.255 -12.484 1.00 0.00 C ATOM 764 C ILE A 47 -10.541 -1.352 -13.646 1.00 0.00 C ATOM 765 O ILE A 47 -9.730 -0.580 -14.157 1.00 0.00 O ATOM 766 CB ILE A 47 -10.194 -1.444 -11.174 1.00 0.00 C ATOM 767 CG1 ILE A 47 -9.720 -2.303 -9.998 1.00 0.00 C ATOM 768 CG2 ILE A 47 -11.608 -0.934 -10.929 1.00 0.00 C ATOM 769 CD1 ILE A 47 -9.580 -1.534 -8.702 1.00 0.00 C ATOM 0 H ILE A 47 -8.077 -2.119 -12.854 1.00 0.00 H new ATOM 0 HA ILE A 47 -10.830 -3.092 -12.413 1.00 0.00 H new ATOM 0 HB ILE A 47 -9.530 -0.585 -11.264 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -10.424 -3.122 -9.850 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -8.759 -2.751 -10.250 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -11.633 -0.363 -10.001 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -11.912 -0.294 -11.757 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -12.292 -1.779 -10.854 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -9.241 -2.207 -7.914 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -8.854 -0.732 -8.832 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -10.545 -1.109 -8.425 1.00 0.00 H new ATOM 781 N GLN A 48 -11.801 -1.457 -14.058 1.00 0.00 N ATOM 782 CA GLN A 48 -12.316 -0.653 -15.160 1.00 0.00 C ATOM 783 C GLN A 48 -12.161 0.836 -14.868 1.00 0.00 C ATOM 784 O GLN A 48 -12.923 1.409 -14.090 1.00 0.00 O ATOM 785 CB GLN A 48 -13.788 -0.985 -15.413 1.00 0.00 C ATOM 786 CG GLN A 48 -14.037 -2.453 -15.716 1.00 0.00 C ATOM 787 CD GLN A 48 -15.502 -2.760 -15.956 1.00 0.00 C ATOM 788 OE1 GLN A 48 -16.256 -1.911 -16.434 1.00 0.00 O ATOM 789 NE2 GLN A 48 -15.912 -3.977 -15.622 1.00 0.00 N ATOM 0 H GLN A 48 -12.484 -2.092 -13.645 1.00 0.00 H new ATOM 0 HA GLN A 48 -11.737 -0.890 -16.052 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -14.372 -0.699 -14.538 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -14.149 -0.384 -16.248 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -13.461 -2.741 -16.595 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -13.675 -3.058 -14.885 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -15.252 -4.648 -15.229 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -16.888 -4.242 -15.758 1.00 0.00 H new ATOM 798 N ALA A 49 -11.168 1.457 -15.501 1.00 0.00 N ATOM 799 CA ALA A 49 -10.909 2.879 -15.311 1.00 0.00 C ATOM 800 C ALA A 49 -11.724 3.722 -16.287 1.00 0.00 C ATOM 801 O ALA A 49 -12.849 4.125 -15.923 1.00 0.00 O ATOM 802 CB ALA A 49 -9.425 3.170 -15.469 1.00 0.00 C ATOM 803 OXT ALA A 49 -11.231 3.973 -17.407 1.00 0.00 O ATOM 0 H ALA A 49 -10.530 0.996 -16.150 1.00 0.00 H new ATOM 0 HA ALA A 49 -11.215 3.147 -14.300 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.246 4.235 -15.325 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.862 2.604 -14.727 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.102 2.880 -16.469 1.00 0.00 H new TER 809 ALA A 49