USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 384 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 36 SER OG : rot -47:sc= 0.171 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 148:sc= -3.97! (180deg=-6.41!) USER MOD Single : A 1 GLY N :NH3+ -165:sc= -0.106 (180deg=-0.504) USER MOD Single : A 6 SER OG : rot -31:sc= 0.324 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.0416 F(o=-3.3!,f=-0.042) USER MOD Single : A 13 SER OG : rot 127:sc= -1.63! USER MOD Single : A 14 GLN :FLIP amide:sc= -0.995 F(o=-5.7!,f=-1) USER MOD Single : A 18 THR OG1 : rot -82:sc= 0.852 USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -2.62 (180deg=-2.78) USER MOD Single : A 22 GLN :FLIP amide:sc= 0 F(o=-0.83,f=0) USER MOD Single : A 24 GLN : amide:sc= -2.38! C(o=-2.4!,f=-8.6!) USER MOD Single : A 26 ASN : amide:sc= -0.949 K(o=-0.95,f=-2.2!) USER MOD Single : A 27 MET CE :methyl 173:sc= -0.376 (180deg=-0.514) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= -0.0296 (180deg=-0.25) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -7.22! C(o=-10!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.219 13.647 14.589 1.00 0.00 N ATOM 2 CA GLY A 1 -2.523 13.825 15.286 1.00 0.00 C ATOM 3 C GLY A 1 -2.894 12.625 16.133 1.00 0.00 C ATOM 4 O GLY A 1 -2.032 11.836 16.519 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.886 14.567 14.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.520 13.258 15.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.339 12.992 13.790 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.476 14.712 15.918 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.305 14.001 14.548 1.00 0.00 H new ATOM 10 N ARG A 2 -4.184 12.488 16.422 1.00 0.00 N ATOM 11 CA ARG A 2 -4.675 11.378 17.229 1.00 0.00 C ATOM 12 C ARG A 2 -5.697 10.552 16.455 1.00 0.00 C ATOM 13 O ARG A 2 -6.204 9.547 16.955 1.00 0.00 O ATOM 14 CB ARG A 2 -5.297 11.902 18.525 1.00 0.00 C ATOM 15 CG ARG A 2 -4.288 12.492 19.500 1.00 0.00 C ATOM 16 CD ARG A 2 -3.473 11.411 20.195 1.00 0.00 C ATOM 17 NE ARG A 2 -2.528 10.764 19.289 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.838 9.670 19.598 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.989 9.101 20.787 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.997 9.145 18.719 1.00 0.00 N ATOM 0 H ARG A 2 -4.909 13.133 16.108 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.829 10.735 17.474 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.037 12.663 18.279 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.829 11.087 19.017 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.618 13.165 18.966 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.811 13.089 20.247 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.929 11.850 21.032 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.146 10.661 20.611 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.389 11.175 18.366 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.635 9.503 21.466 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.459 8.262 21.022 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.878 9.580 17.804 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.468 8.306 18.957 1.00 0.00 H new ATOM 34 N ARG A 3 -5.996 10.982 15.232 1.00 0.00 N ATOM 35 CA ARG A 3 -6.955 10.278 14.389 1.00 0.00 C ATOM 36 C ARG A 3 -6.257 9.183 13.580 1.00 0.00 C ATOM 37 O ARG A 3 -5.813 8.181 14.140 1.00 0.00 O ATOM 38 CB ARG A 3 -7.669 11.261 13.455 1.00 0.00 C ATOM 39 CG ARG A 3 -8.344 12.421 14.175 1.00 0.00 C ATOM 40 CD ARG A 3 -9.499 11.949 15.045 1.00 0.00 C ATOM 41 NE ARG A 3 -9.040 11.375 16.307 1.00 0.00 N ATOM 42 CZ ARG A 3 -9.689 10.418 16.962 1.00 0.00 C ATOM 43 NH1 ARG A 3 -10.811 9.913 16.468 1.00 0.00 N ATOM 44 NH2 ARG A 3 -9.213 9.960 18.112 1.00 0.00 N ATOM 0 H ARG A 3 -5.588 11.813 14.804 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.699 9.809 15.032 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.946 11.660 12.743 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.419 10.719 12.878 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.612 12.941 14.793 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.711 13.140 13.442 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.164 12.788 15.250 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.082 11.206 14.501 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.172 11.729 16.709 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.179 10.259 15.582 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.306 9.179 16.974 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.348 10.342 18.494 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.712 9.225 18.614 1.00 0.00 H new ATOM 58 N ARG A 4 -6.155 9.380 12.266 1.00 0.00 N ATOM 59 CA ARG A 4 -5.506 8.411 11.392 1.00 0.00 C ATOM 60 C ARG A 4 -4.391 9.072 10.594 1.00 0.00 C ATOM 61 O ARG A 4 -3.678 8.411 9.839 1.00 0.00 O ATOM 62 CB ARG A 4 -6.524 7.772 10.442 1.00 0.00 C ATOM 63 CG ARG A 4 -7.644 7.025 11.149 1.00 0.00 C ATOM 64 CD ARG A 4 -7.106 6.052 12.188 1.00 0.00 C ATOM 65 NE ARG A 4 -6.083 5.163 11.639 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.074 3.846 11.827 1.00 0.00 C ATOM 67 NH1 ARG A 4 -7.029 3.269 12.543 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.109 3.105 11.298 1.00 0.00 N ATOM 0 H ARG A 4 -6.515 10.204 11.785 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.074 7.629 12.016 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.959 8.550 9.815 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.003 7.082 9.778 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.310 7.740 11.631 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.238 6.481 10.415 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.687 6.612 13.024 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.928 5.456 12.584 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.335 5.575 11.081 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.773 3.835 12.951 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.020 2.259 12.686 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.373 3.545 10.746 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.104 2.095 11.443 1.00 0.00 H new ATOM 82 N ARG A 5 -4.250 10.383 10.760 1.00 0.00 N ATOM 83 CA ARG A 5 -3.213 11.132 10.063 1.00 0.00 C ATOM 84 C ARG A 5 -1.898 11.045 10.829 1.00 0.00 C ATOM 85 O ARG A 5 -1.144 12.015 10.914 1.00 0.00 O ATOM 86 CB ARG A 5 -3.634 12.594 9.887 1.00 0.00 C ATOM 87 CG ARG A 5 -4.143 13.245 11.164 1.00 0.00 C ATOM 88 CD ARG A 5 -3.123 14.208 11.747 1.00 0.00 C ATOM 89 NE ARG A 5 -2.765 15.263 10.802 1.00 0.00 N ATOM 90 CZ ARG A 5 -2.804 16.560 11.093 1.00 0.00 C ATOM 91 NH1 ARG A 5 -3.187 16.964 12.297 1.00 0.00 N ATOM 92 NH2 ARG A 5 -2.459 17.457 10.178 1.00 0.00 N ATOM 0 H ARG A 5 -4.841 10.947 11.371 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.071 10.695 9.075 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.784 13.165 9.514 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.413 12.649 9.127 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.070 13.779 10.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.377 12.474 11.898 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.525 14.656 12.656 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.227 13.658 12.033 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.468 14.989 9.865 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.453 16.279 13.004 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.215 17.960 12.516 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.164 17.152 9.251 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.489 18.452 10.402 1.00 0.00 H new ATOM 106 N SER A 6 -1.632 9.864 11.380 1.00 0.00 N ATOM 107 CA SER A 6 -0.415 9.627 12.146 1.00 0.00 C ATOM 108 C SER A 6 0.080 8.204 11.956 1.00 0.00 C ATOM 109 O SER A 6 1.191 7.862 12.360 1.00 0.00 O ATOM 110 CB SER A 6 -0.648 9.918 13.629 1.00 0.00 C ATOM 111 OG SER A 6 0.552 9.783 14.370 1.00 0.00 O ATOM 0 H SER A 6 -2.247 9.053 11.309 1.00 0.00 H new ATOM 0 HA SER A 6 0.353 10.306 11.775 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.040 10.928 13.747 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.401 9.235 14.023 1.00 0.00 H new ATOM 0 HG SER A 6 1.120 9.103 13.951 1.00 0.00 H new ATOM 117 N VAL A 7 -0.752 7.382 11.333 1.00 0.00 N ATOM 118 CA VAL A 7 -0.402 5.994 11.067 1.00 0.00 C ATOM 119 C VAL A 7 -1.020 5.531 9.758 1.00 0.00 C ATOM 120 O VAL A 7 -0.569 4.565 9.142 1.00 0.00 O ATOM 121 CB VAL A 7 -0.843 5.066 12.205 1.00 0.00 C ATOM 122 CG1 VAL A 7 -0.432 5.643 13.539 1.00 0.00 C ATOM 123 CG2 VAL A 7 -2.341 4.803 12.153 1.00 0.00 C ATOM 0 H VAL A 7 -1.678 7.653 11.001 1.00 0.00 H new ATOM 0 HA VAL A 7 0.684 5.944 10.993 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.342 4.106 12.079 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.751 4.974 14.338 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.652 5.753 13.569 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.900 6.618 13.673 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.623 4.142 12.972 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.879 5.746 12.246 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.595 4.332 11.203 1.00 0.00 H new ATOM 133 N GLN A 8 -2.060 6.239 9.347 1.00 0.00 N ATOM 134 CA GLN A 8 -2.774 5.938 8.123 1.00 0.00 C ATOM 135 C GLN A 8 -2.688 7.118 7.169 1.00 0.00 C ATOM 136 O GLN A 8 -3.634 7.892 7.028 1.00 0.00 O ATOM 137 CB GLN A 8 -4.225 5.634 8.460 1.00 0.00 C ATOM 138 CG GLN A 8 -4.999 4.971 7.331 1.00 0.00 C ATOM 139 CD GLN A 8 -6.478 4.794 7.641 1.00 0.00 C ATOM 140 OE1 GLN A 8 -6.809 4.563 8.911 1.00 0.00 O flip ATOM 141 NE2 GLN A 8 -7.318 4.854 6.744 1.00 0.00 N flip ATOM 0 H GLN A 8 -2.431 7.041 9.857 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.326 5.071 7.638 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.255 4.986 9.336 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.726 6.563 8.733 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.893 5.570 6.426 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.559 3.996 7.121 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.026 5.033 5.783 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.306 4.725 6.961 1.00 0.00 H new ATOM 150 N TRP A 9 -1.541 7.246 6.519 1.00 0.00 N ATOM 151 CA TRP A 9 -1.306 8.346 5.599 1.00 0.00 C ATOM 152 C TRP A 9 -0.488 7.923 4.379 1.00 0.00 C ATOM 153 O TRP A 9 -1.021 7.305 3.459 1.00 0.00 O ATOM 154 CB TRP A 9 -0.626 9.495 6.341 1.00 0.00 C ATOM 155 CG TRP A 9 0.151 9.083 7.555 1.00 0.00 C ATOM 156 CD1 TRP A 9 0.189 9.760 8.721 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.982 7.924 7.744 1.00 0.00 C ATOM 158 NE1 TRP A 9 0.999 9.126 9.617 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.495 7.995 9.049 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.345 6.843 6.952 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.349 7.032 9.575 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.183 5.885 7.476 1.00 0.00 C ATOM 163 CH2 TRP A 9 2.679 5.981 8.775 1.00 0.00 C ATOM 0 H TRP A 9 -0.758 6.600 6.613 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.273 8.678 5.220 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.046 10.007 5.652 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.386 10.217 6.640 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -0.347 10.677 8.918 1.00 0.00 H new ATOM 0 HE1 TRP A 9 1.201 9.449 10.563 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.976 6.755 5.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.736 7.115 10.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.463 5.039 6.866 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.335 5.210 9.152 1.00 0.00 H new ATOM 174 N CYS A 10 0.806 8.254 4.370 1.00 0.00 N ATOM 175 CA CYS A 10 1.679 7.896 3.253 1.00 0.00 C ATOM 176 C CYS A 10 1.775 6.380 3.123 1.00 0.00 C ATOM 177 O CYS A 10 2.440 5.854 2.230 1.00 0.00 O ATOM 178 CB CYS A 10 3.070 8.497 3.457 1.00 0.00 C ATOM 179 SG CYS A 10 4.079 8.559 1.942 1.00 0.00 S ATOM 0 H CYS A 10 1.269 8.767 5.120 1.00 0.00 H new ATOM 0 HA CYS A 10 1.254 8.299 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.964 9.507 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.600 7.914 4.210 1.00 0.00 H new ATOM 184 N ALA A 11 1.096 5.696 4.031 1.00 0.00 N ATOM 185 CA ALA A 11 1.058 4.244 4.070 1.00 0.00 C ATOM 186 C ALA A 11 0.146 3.683 2.977 1.00 0.00 C ATOM 187 O ALA A 11 -0.410 2.594 3.118 1.00 0.00 O ATOM 188 CB ALA A 11 0.581 3.803 5.447 1.00 0.00 C ATOM 0 H ALA A 11 0.550 6.140 4.770 1.00 0.00 H new ATOM 0 HA ALA A 11 2.059 3.855 3.885 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.548 2.714 5.489 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.269 4.175 6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.416 4.204 5.632 1.00 0.00 H new ATOM 194 N VAL A 12 0.001 4.436 1.888 1.00 0.00 N ATOM 195 CA VAL A 12 -0.843 4.023 0.770 1.00 0.00 C ATOM 196 C VAL A 12 -0.159 2.947 -0.071 1.00 0.00 C ATOM 197 O VAL A 12 -0.751 2.409 -1.004 1.00 0.00 O ATOM 198 CB VAL A 12 -1.187 5.218 -0.140 1.00 0.00 C ATOM 199 CG1 VAL A 12 -2.314 4.863 -1.099 1.00 0.00 C ATOM 200 CG2 VAL A 12 -1.553 6.438 0.688 1.00 0.00 C ATOM 0 H VAL A 12 0.459 5.338 1.757 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.760 3.619 1.199 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.302 5.458 -0.730 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.539 5.722 -1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.009 4.023 -1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.203 4.589 -0.531 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.792 7.269 0.025 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.419 6.209 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.711 6.712 1.324 1.00 0.00 H new ATOM 210 N SER A 13 1.092 2.646 0.261 1.00 0.00 N ATOM 211 CA SER A 13 1.853 1.636 -0.470 1.00 0.00 C ATOM 212 C SER A 13 1.073 0.326 -0.566 1.00 0.00 C ATOM 213 O SER A 13 0.490 -0.137 0.412 1.00 0.00 O ATOM 214 CB SER A 13 3.203 1.394 0.203 1.00 0.00 C ATOM 215 OG SER A 13 4.039 0.593 -0.613 1.00 0.00 O ATOM 0 H SER A 13 1.600 3.085 1.029 1.00 0.00 H new ATOM 0 HA SER A 13 2.023 2.009 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.690 2.348 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.052 0.905 1.165 1.00 0.00 H new ATOM 0 HG SER A 13 4.901 1.042 -0.739 1.00 0.00 H new ATOM 221 N GLN A 14 1.063 -0.257 -1.759 1.00 0.00 N ATOM 222 CA GLN A 14 0.351 -1.511 -2.005 1.00 0.00 C ATOM 223 C GLN A 14 1.279 -2.725 -1.962 1.00 0.00 C ATOM 224 O GLN A 14 0.924 -3.755 -1.396 1.00 0.00 O ATOM 225 CB GLN A 14 -0.345 -1.465 -3.371 1.00 0.00 C ATOM 226 CG GLN A 14 -1.192 -0.224 -3.573 1.00 0.00 C ATOM 227 CD GLN A 14 -2.319 -0.133 -2.570 1.00 0.00 C ATOM 228 OE1 GLN A 14 -1.959 0.173 -1.337 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 -3.483 -0.368 -2.892 1.00 0.00 N flip ATOM 0 H GLN A 14 1.542 0.119 -2.577 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.384 -1.618 -1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.409 -1.513 -4.157 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.975 -2.348 -3.479 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.562 0.661 -3.490 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.605 -0.228 -4.582 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.708 -0.600 -3.860 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.223 -0.331 -2.191 1.00 0.00 H new ATOM 238 N PRO A 15 2.478 -2.630 -2.566 1.00 0.00 N ATOM 239 CA PRO A 15 3.433 -3.729 -2.627 1.00 0.00 C ATOM 240 C PRO A 15 4.412 -3.734 -1.460 1.00 0.00 C ATOM 241 O PRO A 15 5.276 -4.606 -1.371 1.00 0.00 O ATOM 242 CB PRO A 15 4.174 -3.450 -3.949 1.00 0.00 C ATOM 243 CG PRO A 15 3.639 -2.135 -4.448 1.00 0.00 C ATOM 244 CD PRO A 15 3.021 -1.472 -3.265 1.00 0.00 C ATOM 0 HA PRO A 15 2.944 -4.702 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.251 -3.399 -3.791 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.995 -4.245 -4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.437 -1.522 -4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.905 -2.287 -5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.752 -0.930 -2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.248 -0.758 -3.547 1.00 0.00 H new ATOM 252 N GLU A 16 4.278 -2.761 -0.566 1.00 0.00 N ATOM 253 CA GLU A 16 5.173 -2.667 0.585 1.00 0.00 C ATOM 254 C GLU A 16 4.408 -2.587 1.905 1.00 0.00 C ATOM 255 O GLU A 16 4.660 -3.372 2.820 1.00 0.00 O ATOM 256 CB GLU A 16 6.089 -1.449 0.442 1.00 0.00 C ATOM 257 CG GLU A 16 7.156 -1.355 1.520 1.00 0.00 C ATOM 258 CD GLU A 16 7.990 -0.094 1.405 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.000 -0.115 0.671 1.00 0.00 O ATOM 260 OE2 GLU A 16 7.630 0.916 2.047 1.00 0.00 O ATOM 0 H GLU A 16 3.566 -2.032 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 16 5.771 -3.578 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.573 -1.483 -0.534 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.481 -0.544 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.681 -1.384 2.500 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.809 -2.225 1.457 1.00 0.00 H new ATOM 267 N ALA A 17 3.477 -1.642 2.004 1.00 0.00 N ATOM 268 CA ALA A 17 2.705 -1.465 3.231 1.00 0.00 C ATOM 269 C ALA A 17 1.879 -2.704 3.563 1.00 0.00 C ATOM 270 O ALA A 17 1.879 -3.170 4.702 1.00 0.00 O ATOM 271 CB ALA A 17 1.804 -0.245 3.126 1.00 0.00 C ATOM 0 H ALA A 17 3.240 -0.991 1.255 1.00 0.00 H new ATOM 0 HA ALA A 17 3.416 -1.311 4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.237 -0.131 4.050 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.413 0.644 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.115 -0.372 2.291 1.00 0.00 H new ATOM 277 N THR A 18 1.173 -3.229 2.566 1.00 0.00 N ATOM 278 CA THR A 18 0.338 -4.407 2.762 1.00 0.00 C ATOM 279 C THR A 18 1.106 -5.550 3.385 1.00 0.00 C ATOM 280 O THR A 18 0.719 -6.038 4.425 1.00 0.00 O ATOM 281 CB THR A 18 -0.273 -4.926 1.458 1.00 0.00 C ATOM 282 OG1 THR A 18 0.761 -5.308 0.546 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.165 -3.882 0.820 1.00 0.00 C ATOM 0 H THR A 18 1.163 -2.857 1.616 1.00 0.00 H new ATOM 0 HA THR A 18 -0.456 -4.073 3.430 1.00 0.00 H new ATOM 0 HB THR A 18 -0.883 -5.798 1.695 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.098 -4.513 0.082 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.585 -4.278 -0.104 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.973 -3.626 1.505 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.580 -2.989 0.599 1.00 0.00 H new ATOM 291 N LYS A 19 2.188 -5.977 2.741 1.00 0.00 N ATOM 292 CA LYS A 19 2.978 -7.091 3.250 1.00 0.00 C ATOM 293 C LYS A 19 3.407 -6.833 4.691 1.00 0.00 C ATOM 294 O LYS A 19 3.211 -7.669 5.566 1.00 0.00 O ATOM 295 CB LYS A 19 4.178 -7.353 2.322 1.00 0.00 C ATOM 296 CG LYS A 19 5.519 -7.518 3.025 1.00 0.00 C ATOM 297 CD LYS A 19 6.259 -6.192 3.104 1.00 0.00 C ATOM 298 CE LYS A 19 6.649 -5.690 1.723 1.00 0.00 C ATOM 299 NZ LYS A 19 7.555 -4.511 1.795 1.00 0.00 N ATOM 0 H LYS A 19 2.535 -5.571 1.872 1.00 0.00 H new ATOM 0 HA LYS A 19 2.365 -7.993 3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.978 -8.253 1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.256 -6.528 1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.361 -7.911 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.127 -8.247 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.630 -5.451 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.153 -6.309 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.140 -6.491 1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.750 -5.424 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.648 -4.086 0.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.160 -3.809 2.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.491 -4.813 2.133 1.00 0.00 H new ATOM 313 N CYS A 20 3.932 -5.653 4.958 1.00 0.00 N ATOM 314 CA CYS A 20 4.375 -5.316 6.304 1.00 0.00 C ATOM 315 C CYS A 20 3.178 -5.305 7.265 1.00 0.00 C ATOM 316 O CYS A 20 3.307 -4.958 8.439 1.00 0.00 O ATOM 317 CB CYS A 20 5.060 -3.944 6.281 1.00 0.00 C ATOM 318 SG CYS A 20 5.909 -3.463 7.822 1.00 0.00 S ATOM 0 H CYS A 20 4.063 -4.913 4.268 1.00 0.00 H new ATOM 0 HA CYS A 20 5.086 -6.064 6.653 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.786 -3.934 5.468 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.311 -3.187 6.048 1.00 0.00 H new ATOM 323 N PHE A 21 2.015 -5.698 6.739 1.00 0.00 N ATOM 324 CA PHE A 21 0.767 -5.741 7.490 1.00 0.00 C ATOM 325 C PHE A 21 0.152 -7.140 7.404 1.00 0.00 C ATOM 326 O PHE A 21 -0.333 -7.692 8.392 1.00 0.00 O ATOM 327 CB PHE A 21 -0.194 -4.715 6.878 1.00 0.00 C ATOM 328 CG PHE A 21 -1.249 -4.180 7.803 1.00 0.00 C ATOM 329 CD1 PHE A 21 -1.829 -4.974 8.780 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.665 -2.867 7.678 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.804 -4.464 9.618 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.638 -2.350 8.511 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.209 -3.150 9.483 1.00 0.00 C ATOM 0 H PHE A 21 1.917 -5.998 5.769 1.00 0.00 H new ATOM 0 HA PHE A 21 0.953 -5.508 8.539 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.391 -3.877 6.500 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.687 -5.172 6.020 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.516 -6.002 8.888 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.223 -2.238 6.919 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.248 -5.092 10.376 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.952 -1.322 8.403 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.970 -2.749 10.136 1.00 0.00 H new ATOM 343 N GLN A 22 0.202 -7.698 6.201 1.00 0.00 N ATOM 344 CA GLN A 22 -0.320 -9.020 5.912 1.00 0.00 C ATOM 345 C GLN A 22 0.774 -10.013 6.193 1.00 0.00 C ATOM 346 O GLN A 22 0.630 -10.887 7.040 1.00 0.00 O ATOM 347 CB GLN A 22 -0.758 -9.107 4.447 1.00 0.00 C ATOM 348 CG GLN A 22 -1.754 -8.035 4.036 1.00 0.00 C ATOM 349 CD GLN A 22 -2.321 -8.277 2.650 1.00 0.00 C ATOM 350 OE1 GLN A 22 -1.537 -8.925 1.795 1.00 0.00 O flip ATOM 351 NE2 GLN A 22 -3.451 -7.889 2.353 1.00 0.00 N flip ATOM 0 H GLN A 22 0.613 -7.235 5.390 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.191 -9.231 6.532 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.123 -9.033 3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.200 -10.087 4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.569 -8.003 4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.267 -7.060 4.062 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.018 -7.395 3.042 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.820 -8.062 1.418 1.00 0.00 H new ATOM 360 N TRP A 23 1.887 -9.848 5.486 1.00 0.00 N ATOM 361 CA TRP A 23 3.045 -10.692 5.690 1.00 0.00 C ATOM 362 C TRP A 23 3.320 -10.773 7.189 1.00 0.00 C ATOM 363 O TRP A 23 3.835 -11.751 7.697 1.00 0.00 O ATOM 364 CB TRP A 23 4.238 -10.141 4.865 1.00 0.00 C ATOM 365 CG TRP A 23 5.593 -10.279 5.481 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.630 -11.021 5.024 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.059 -9.618 6.633 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.708 -10.904 5.867 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.376 -10.036 6.868 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.472 -8.729 7.495 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.109 -9.575 7.953 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.182 -8.277 8.557 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.493 -8.695 8.790 1.00 0.00 C ATOM 0 H TRP A 23 2.006 -9.134 4.767 1.00 0.00 H new ATOM 0 HA TRP A 23 2.874 -11.708 5.335 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.249 -10.647 3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.058 -9.084 4.669 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.612 -11.619 4.125 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.603 -11.383 5.763 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.459 -8.394 7.330 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.124 -9.900 8.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.723 -7.577 9.239 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.028 -8.314 9.648 1.00 0.00 H new ATOM 384 N GLN A 24 2.953 -9.744 7.925 1.00 0.00 N ATOM 385 CA GLN A 24 3.168 -9.788 9.352 1.00 0.00 C ATOM 386 C GLN A 24 2.124 -10.677 10.012 1.00 0.00 C ATOM 387 O GLN A 24 2.430 -11.471 10.903 1.00 0.00 O ATOM 388 CB GLN A 24 3.121 -8.378 9.956 1.00 0.00 C ATOM 389 CG GLN A 24 3.482 -8.319 11.436 1.00 0.00 C ATOM 390 CD GLN A 24 4.904 -8.764 11.736 1.00 0.00 C ATOM 391 OE1 GLN A 24 5.457 -9.637 11.068 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.505 -8.162 12.756 1.00 0.00 N ATOM 0 H GLN A 24 2.518 -8.892 7.571 1.00 0.00 H new ATOM 0 HA GLN A 24 4.158 -10.206 9.536 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.804 -7.734 9.401 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.119 -7.971 9.822 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.347 -7.298 11.793 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.789 -8.947 11.995 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.013 -7.443 13.286 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.459 -8.419 13.010 1.00 0.00 H new ATOM 401 N ARG A 25 0.890 -10.527 9.562 1.00 0.00 N ATOM 402 CA ARG A 25 -0.227 -11.304 10.073 1.00 0.00 C ATOM 403 C ARG A 25 -0.523 -12.472 9.146 1.00 0.00 C ATOM 404 O ARG A 25 -1.678 -12.846 8.943 1.00 0.00 O ATOM 405 CB ARG A 25 -1.451 -10.410 10.190 1.00 0.00 C ATOM 406 CG ARG A 25 -1.333 -9.378 11.295 1.00 0.00 C ATOM 407 CD ARG A 25 -2.697 -8.898 11.737 1.00 0.00 C ATOM 408 NE ARG A 25 -2.606 -7.839 12.740 1.00 0.00 N ATOM 409 CZ ARG A 25 -3.577 -7.549 13.600 1.00 0.00 C ATOM 410 NH1 ARG A 25 -4.710 -8.238 13.586 1.00 0.00 N ATOM 411 NH2 ARG A 25 -3.414 -6.569 14.478 1.00 0.00 N ATOM 0 H ARG A 25 0.634 -9.863 8.832 1.00 0.00 H new ATOM 0 HA ARG A 25 0.030 -11.698 11.056 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.612 -9.900 9.241 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.329 -11.029 10.372 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.802 -9.809 12.144 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.742 -8.532 10.945 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.250 -8.532 10.872 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.262 -9.736 12.145 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.747 -7.290 12.783 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.839 -8.994 12.913 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.453 -8.012 14.248 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.543 -6.038 14.493 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.159 -6.346 15.138 1.00 0.00 H new ATOM 425 N ASN A 26 0.535 -13.041 8.588 1.00 0.00 N ATOM 426 CA ASN A 26 0.405 -14.153 7.662 1.00 0.00 C ATOM 427 C ASN A 26 1.719 -14.863 7.511 1.00 0.00 C ATOM 428 O ASN A 26 1.799 -16.084 7.634 1.00 0.00 O ATOM 429 CB ASN A 26 -0.122 -13.626 6.331 1.00 0.00 C ATOM 430 CG ASN A 26 0.432 -14.320 5.106 1.00 0.00 C ATOM 431 OD1 ASN A 26 0.715 -15.518 5.114 1.00 0.00 O ATOM 432 ND2 ASN A 26 0.578 -13.549 4.034 1.00 0.00 N ATOM 0 H ASN A 26 1.497 -12.749 8.762 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.305 -14.885 8.047 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.208 -13.720 6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.106 -12.562 6.262 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.939 -13.945 3.166 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.329 -12.561 4.079 1.00 0.00 H new ATOM 439 N MET A 27 2.747 -14.103 7.241 1.00 0.00 N ATOM 440 CA MET A 27 4.062 -14.672 7.129 1.00 0.00 C ATOM 441 C MET A 27 4.501 -15.125 8.509 1.00 0.00 C ATOM 442 O MET A 27 5.510 -15.809 8.665 1.00 0.00 O ATOM 443 CB MET A 27 5.042 -13.659 6.569 1.00 0.00 C ATOM 444 CG MET A 27 5.797 -14.155 5.351 1.00 0.00 C ATOM 445 SD MET A 27 4.733 -14.357 3.910 1.00 0.00 S ATOM 446 CE MET A 27 5.937 -14.816 2.664 1.00 0.00 C ATOM 0 H MET A 27 2.700 -13.095 7.095 1.00 0.00 H new ATOM 0 HA MET A 27 4.039 -15.520 6.444 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.501 -12.750 6.306 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.758 -13.391 7.346 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.596 -13.453 5.113 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.270 -15.109 5.585 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.421 -15.096 1.746 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.596 -13.971 2.466 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.527 -15.660 3.021 1.00 0.00 H new ATOM 456 N ARG A 28 3.718 -14.721 9.515 1.00 0.00 N ATOM 457 CA ARG A 28 3.988 -15.088 10.901 1.00 0.00 C ATOM 458 C ARG A 28 4.206 -16.589 10.996 1.00 0.00 C ATOM 459 O ARG A 28 5.003 -17.070 11.802 1.00 0.00 O ATOM 460 CB ARG A 28 2.837 -14.651 11.820 1.00 0.00 C ATOM 461 CG ARG A 28 1.447 -14.788 11.207 1.00 0.00 C ATOM 462 CD ARG A 28 0.958 -16.227 11.201 1.00 0.00 C ATOM 463 NE ARG A 28 0.322 -16.581 9.932 1.00 0.00 N ATOM 464 CZ ARG A 28 -0.998 -16.611 9.756 1.00 0.00 C ATOM 465 NH1 ARG A 28 -1.811 -16.327 10.764 1.00 0.00 N ATOM 466 NH2 ARG A 28 -1.505 -16.926 8.571 1.00 0.00 N ATOM 0 H ARG A 28 2.890 -14.138 9.390 1.00 0.00 H new ATOM 0 HA ARG A 28 4.890 -14.573 11.231 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.876 -15.242 12.735 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.993 -13.611 12.106 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.744 -14.170 11.765 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.464 -14.408 10.185 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.798 -16.897 11.386 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.249 -16.373 12.016 1.00 0.00 H new ATOM 0 HE ARG A 28 0.921 -16.817 9.141 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.426 -16.085 11.677 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.821 -16.351 10.627 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.884 -17.146 7.793 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.516 -16.948 8.439 1.00 0.00 H new ATOM 480 N LYS A 29 3.484 -17.316 10.155 1.00 0.00 N ATOM 481 CA LYS A 29 3.602 -18.766 10.097 1.00 0.00 C ATOM 482 C LYS A 29 4.624 -19.127 9.031 1.00 0.00 C ATOM 483 O LYS A 29 5.344 -20.120 9.139 1.00 0.00 O ATOM 484 CB LYS A 29 2.249 -19.399 9.760 1.00 0.00 C ATOM 485 CG LYS A 29 1.800 -19.134 8.332 1.00 0.00 C ATOM 486 CD LYS A 29 0.302 -19.329 8.163 1.00 0.00 C ATOM 487 CE LYS A 29 -0.080 -20.802 8.180 1.00 0.00 C ATOM 488 NZ LYS A 29 0.431 -21.527 6.983 1.00 0.00 N ATOM 0 H LYS A 29 2.807 -16.923 9.501 1.00 0.00 H new ATOM 0 HA LYS A 29 3.924 -19.146 11.067 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.309 -20.475 9.921 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.495 -19.016 10.448 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.067 -18.116 8.051 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.332 -19.802 7.654 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.225 -18.807 8.962 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.019 -18.881 7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.316 -21.268 9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.165 -20.894 8.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.065 -22.436 6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.264 -20.953 6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.451 -21.698 7.090 1.00 0.00 H new ATOM 502 N VAL A 30 4.665 -18.292 7.999 1.00 0.00 N ATOM 503 CA VAL A 30 5.588 -18.469 6.888 1.00 0.00 C ATOM 504 C VAL A 30 6.993 -17.985 7.260 1.00 0.00 C ATOM 505 O VAL A 30 7.720 -18.675 7.977 1.00 0.00 O ATOM 506 CB VAL A 30 5.078 -17.702 5.657 1.00 0.00 C ATOM 507 CG1 VAL A 30 5.874 -18.066 4.421 1.00 0.00 C ATOM 508 CG2 VAL A 30 3.600 -17.969 5.440 1.00 0.00 C ATOM 0 H VAL A 30 4.060 -17.476 7.910 1.00 0.00 H new ATOM 0 HA VAL A 30 5.643 -19.532 6.655 1.00 0.00 H new ATOM 0 HB VAL A 30 5.214 -16.636 5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.492 -17.509 3.565 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.923 -17.816 4.577 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.780 -19.135 4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.255 -17.418 4.565 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.442 -19.036 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.039 -17.645 6.317 1.00 0.00 H new ATOM 518 N ARG A 31 7.376 -16.800 6.774 1.00 0.00 N ATOM 519 CA ARG A 31 8.683 -16.226 7.083 1.00 0.00 C ATOM 520 C ARG A 31 8.803 -15.999 8.585 1.00 0.00 C ATOM 521 O ARG A 31 7.882 -16.312 9.338 1.00 0.00 O ATOM 522 CB ARG A 31 8.870 -14.898 6.354 1.00 0.00 C ATOM 523 CG ARG A 31 8.936 -15.029 4.845 1.00 0.00 C ATOM 524 CD ARG A 31 10.283 -15.567 4.390 1.00 0.00 C ATOM 525 NE ARG A 31 11.368 -14.637 4.685 1.00 0.00 N ATOM 526 CZ ARG A 31 12.623 -15.015 4.906 1.00 0.00 C ATOM 527 NH1 ARG A 31 12.949 -16.300 4.869 1.00 0.00 N ATOM 528 NH2 ARG A 31 13.554 -14.107 5.164 1.00 0.00 N ATOM 0 H ARG A 31 6.797 -16.222 6.165 1.00 0.00 H new ATOM 0 HA ARG A 31 9.454 -16.922 6.753 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.047 -14.232 6.615 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.787 -14.426 6.708 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.143 -15.693 4.502 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.758 -14.056 4.386 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.478 -16.520 4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.253 -15.762 3.318 1.00 0.00 H new ATOM 0 HE ARG A 31 11.151 -13.641 4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.236 -17.002 4.670 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.913 -16.587 5.039 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.307 -13.118 5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.517 -14.398 5.334 1.00 0.00 H new ATOM 542 N GLY A 32 9.932 -15.462 9.028 1.00 0.00 N ATOM 543 CA GLY A 32 10.083 -15.203 10.444 1.00 0.00 C ATOM 544 C GLY A 32 10.806 -13.896 10.774 1.00 0.00 C ATOM 545 O GLY A 32 11.577 -13.861 11.734 1.00 0.00 O ATOM 0 H GLY A 32 10.730 -15.206 8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.095 -15.184 10.905 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.630 -16.031 10.896 1.00 0.00 H new ATOM 549 N PRO A 33 10.592 -12.793 10.014 1.00 0.00 N ATOM 550 CA PRO A 33 11.231 -11.511 10.271 1.00 0.00 C ATOM 551 C PRO A 33 10.314 -10.557 11.046 1.00 0.00 C ATOM 552 O PRO A 33 9.105 -10.537 10.818 1.00 0.00 O ATOM 553 CB PRO A 33 11.482 -10.978 8.853 1.00 0.00 C ATOM 554 CG PRO A 33 10.608 -11.799 7.941 1.00 0.00 C ATOM 555 CD PRO A 33 9.755 -12.674 8.822 1.00 0.00 C ATOM 0 HA PRO A 33 12.129 -11.602 10.882 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.232 -9.919 8.784 1.00 0.00 H new ATOM 0 HB3 PRO A 33 12.533 -11.076 8.579 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.986 -11.155 7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.214 -12.404 7.267 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.790 -12.217 9.042 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.552 -13.643 8.365 1.00 0.00 H new ATOM 563 N PRO A 34 10.872 -9.753 11.971 1.00 0.00 N ATOM 564 CA PRO A 34 10.092 -8.811 12.769 1.00 0.00 C ATOM 565 C PRO A 34 9.990 -7.424 12.133 1.00 0.00 C ATOM 566 O PRO A 34 10.941 -6.644 12.172 1.00 0.00 O ATOM 567 CB PRO A 34 10.900 -8.748 14.062 1.00 0.00 C ATOM 568 CG PRO A 34 12.323 -8.941 13.638 1.00 0.00 C ATOM 569 CD PRO A 34 12.301 -9.705 12.331 1.00 0.00 C ATOM 0 HA PRO A 34 9.055 -9.126 12.889 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.764 -7.791 14.566 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.588 -9.524 14.761 1.00 0.00 H new ATOM 0 HG2 PRO A 34 12.821 -7.980 13.513 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.879 -9.492 14.396 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.889 -9.201 11.564 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.718 -10.706 12.446 1.00 0.00 H new ATOM 577 N VAL A 35 8.831 -7.121 11.544 1.00 0.00 N ATOM 578 CA VAL A 35 8.609 -5.819 10.912 1.00 0.00 C ATOM 579 C VAL A 35 7.191 -5.314 11.158 1.00 0.00 C ATOM 580 O VAL A 35 6.218 -5.913 10.697 1.00 0.00 O ATOM 581 CB VAL A 35 8.847 -5.862 9.387 1.00 0.00 C ATOM 582 CG1 VAL A 35 8.969 -4.453 8.828 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.087 -6.679 9.051 1.00 0.00 C ATOM 0 H VAL A 35 8.035 -7.757 11.492 1.00 0.00 H new ATOM 0 HA VAL A 35 9.331 -5.141 11.368 1.00 0.00 H new ATOM 0 HB VAL A 35 7.988 -6.347 8.924 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.136 -4.502 7.752 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.050 -3.902 9.028 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.808 -3.944 9.303 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.232 -6.693 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.958 -6.230 9.528 1.00 0.00 H new ATOM 0 HG23 VAL A 35 9.960 -7.699 9.413 1.00 0.00 H new ATOM 593 N SER A 36 7.082 -4.209 11.887 1.00 0.00 N ATOM 594 CA SER A 36 5.789 -3.602 12.185 1.00 0.00 C ATOM 595 C SER A 36 5.715 -2.224 11.547 1.00 0.00 C ATOM 596 O SER A 36 5.172 -1.281 12.124 1.00 0.00 O ATOM 597 CB SER A 36 5.596 -3.478 13.694 1.00 0.00 C ATOM 598 OG SER A 36 4.252 -3.167 14.015 1.00 0.00 O ATOM 0 H SER A 36 7.879 -3.712 12.285 1.00 0.00 H new ATOM 0 HA SER A 36 5.000 -4.236 11.780 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.881 -4.412 14.178 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.255 -2.703 14.085 1.00 0.00 H new ATOM 0 HG SER A 36 3.938 -2.438 13.440 1.00 0.00 H new ATOM 604 N CYS A 37 6.270 -2.122 10.350 1.00 0.00 N ATOM 605 CA CYS A 37 6.314 -0.862 9.628 1.00 0.00 C ATOM 606 C CYS A 37 4.989 -0.523 8.940 1.00 0.00 C ATOM 607 O CYS A 37 4.784 -0.825 7.765 1.00 0.00 O ATOM 608 CB CYS A 37 7.455 -0.895 8.614 1.00 0.00 C ATOM 609 SG CYS A 37 7.227 -2.032 7.195 1.00 0.00 S ATOM 0 H CYS A 37 6.699 -2.904 9.855 1.00 0.00 H new ATOM 0 HA CYS A 37 6.490 -0.072 10.358 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.602 0.114 8.227 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.371 -1.173 9.135 1.00 0.00 H new ATOM 614 N ILE A 38 4.094 0.121 9.682 1.00 0.00 N ATOM 615 CA ILE A 38 2.797 0.523 9.145 1.00 0.00 C ATOM 616 C ILE A 38 2.357 1.844 9.746 1.00 0.00 C ATOM 617 O ILE A 38 2.023 2.788 9.030 1.00 0.00 O ATOM 618 CB ILE A 38 1.698 -0.523 9.426 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.234 -1.947 9.266 1.00 0.00 C ATOM 620 CG2 ILE A 38 0.511 -0.295 8.501 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.328 -3.001 9.868 1.00 0.00 C ATOM 0 H ILE A 38 4.243 0.376 10.658 1.00 0.00 H new ATOM 0 HA ILE A 38 2.927 0.617 8.067 1.00 0.00 H new ATOM 0 HB ILE A 38 1.371 -0.404 10.459 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.371 -2.159 8.206 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.216 -2.012 9.734 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.259 -1.038 8.707 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.106 0.703 8.668 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.835 -0.386 7.464 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.768 -3.987 9.719 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.211 -2.813 10.935 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.352 -2.962 9.383 1.00 0.00 H new ATOM 633 N LYS A 39 2.361 1.902 11.069 1.00 0.00 N ATOM 634 CA LYS A 39 1.960 3.108 11.776 1.00 0.00 C ATOM 635 C LYS A 39 3.057 4.153 11.660 1.00 0.00 C ATOM 636 O LYS A 39 2.883 5.310 12.041 1.00 0.00 O ATOM 637 CB LYS A 39 1.659 2.814 13.247 1.00 0.00 C ATOM 638 CG LYS A 39 0.509 1.839 13.473 1.00 0.00 C ATOM 639 CD LYS A 39 0.864 0.405 13.088 1.00 0.00 C ATOM 640 CE LYS A 39 1.918 -0.190 14.013 1.00 0.00 C ATOM 641 NZ LYS A 39 3.301 0.196 13.613 1.00 0.00 N ATOM 0 H LYS A 39 2.637 1.129 11.674 1.00 0.00 H new ATOM 0 HA LYS A 39 1.046 3.489 11.321 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.557 2.412 13.715 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.428 3.752 13.752 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.216 1.867 14.523 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.355 2.163 12.893 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.034 -0.211 13.118 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.230 0.385 12.061 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.731 0.141 15.034 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.830 -1.276 14.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.900 0.268 14.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.691 -0.525 12.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.278 1.115 13.127 1.00 0.00 H new ATOM 655 N ARG A 40 4.192 3.716 11.132 1.00 0.00 N ATOM 656 CA ARG A 40 5.338 4.582 10.924 1.00 0.00 C ATOM 657 C ARG A 40 5.568 4.762 9.430 1.00 0.00 C ATOM 658 O ARG A 40 5.055 3.986 8.623 1.00 0.00 O ATOM 659 CB ARG A 40 6.587 3.989 11.585 1.00 0.00 C ATOM 660 CG ARG A 40 6.586 2.469 11.645 1.00 0.00 C ATOM 661 CD ARG A 40 5.845 1.958 12.874 1.00 0.00 C ATOM 662 NE ARG A 40 6.518 2.336 14.113 1.00 0.00 N ATOM 663 CZ ARG A 40 5.885 2.576 15.258 1.00 0.00 C ATOM 664 NH1 ARG A 40 4.562 2.493 15.321 1.00 0.00 N ATOM 665 NH2 ARG A 40 6.576 2.902 16.343 1.00 0.00 N ATOM 0 H ARG A 40 4.341 2.751 10.837 1.00 0.00 H new ATOM 0 HA ARG A 40 5.140 5.552 11.380 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.469 4.321 11.038 1.00 0.00 H new ATOM 0 HB3 ARG A 40 6.673 4.383 12.598 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.119 2.069 10.745 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.613 2.104 11.660 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.830 2.355 12.877 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.762 0.872 12.823 1.00 0.00 H new ATOM 0 HE ARG A 40 7.534 2.421 14.100 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.026 2.244 14.489 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.081 2.678 16.201 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.593 2.969 16.299 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.090 3.086 17.221 1.00 0.00 H new ATOM 679 N ASP A 41 6.329 5.779 9.057 1.00 0.00 N ATOM 680 CA ASP A 41 6.599 6.045 7.663 1.00 0.00 C ATOM 681 C ASP A 41 7.988 6.630 7.515 1.00 0.00 C ATOM 682 O ASP A 41 8.206 7.574 6.754 1.00 0.00 O ATOM 683 CB ASP A 41 5.543 6.978 7.085 1.00 0.00 C ATOM 684 CG ASP A 41 5.505 8.321 7.787 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.947 8.395 8.903 1.00 0.00 O ATOM 686 OD2 ASP A 41 6.033 9.302 7.223 1.00 0.00 O ATOM 0 H ASP A 41 6.769 6.432 9.706 1.00 0.00 H new ATOM 0 HA ASP A 41 6.557 5.110 7.104 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.741 7.132 6.024 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.564 6.504 7.161 1.00 0.00 H new ATOM 691 N SER A 42 8.914 6.067 8.283 1.00 0.00 N ATOM 692 CA SER A 42 10.304 6.482 8.263 1.00 0.00 C ATOM 693 C SER A 42 10.796 6.596 6.822 1.00 0.00 C ATOM 694 O SER A 42 10.082 6.216 5.892 1.00 0.00 O ATOM 695 CB SER A 42 11.138 5.455 9.037 1.00 0.00 C ATOM 696 OG SER A 42 10.817 5.474 10.417 1.00 0.00 O ATOM 0 H SER A 42 8.718 5.309 8.937 1.00 0.00 H new ATOM 0 HA SER A 42 10.406 7.460 8.734 1.00 0.00 H new ATOM 0 HB2 SER A 42 10.960 4.458 8.633 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.199 5.668 8.904 1.00 0.00 H new ATOM 0 HG SER A 42 11.361 4.809 10.889 1.00 0.00 H new ATOM 702 N PRO A 43 12.008 7.135 6.600 1.00 0.00 N ATOM 703 CA PRO A 43 12.567 7.262 5.251 1.00 0.00 C ATOM 704 C PRO A 43 12.680 5.918 4.524 1.00 0.00 C ATOM 705 O PRO A 43 13.382 5.813 3.518 1.00 0.00 O ATOM 706 CB PRO A 43 13.961 7.862 5.483 1.00 0.00 C ATOM 707 CG PRO A 43 14.243 7.668 6.934 1.00 0.00 C ATOM 708 CD PRO A 43 12.911 7.697 7.618 1.00 0.00 C ATOM 0 HA PRO A 43 11.927 7.873 4.615 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.710 7.363 4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.982 8.919 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.752 6.720 7.110 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.895 8.455 7.314 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.912 7.101 8.531 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.623 8.710 7.899 1.00 0.00 H new ATOM 716 N ILE A 44 11.990 4.889 5.030 1.00 0.00 N ATOM 717 CA ILE A 44 12.025 3.571 4.404 1.00 0.00 C ATOM 718 C ILE A 44 10.610 3.031 4.193 1.00 0.00 C ATOM 719 O ILE A 44 10.402 1.822 4.104 1.00 0.00 O ATOM 720 CB ILE A 44 12.833 2.563 5.248 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.038 3.254 5.898 1.00 0.00 C ATOM 722 CG2 ILE A 44 13.293 1.399 4.381 1.00 0.00 C ATOM 723 CD1 ILE A 44 14.790 2.373 6.873 1.00 0.00 C ATOM 0 H ILE A 44 11.406 4.947 5.865 1.00 0.00 H new ATOM 0 HA ILE A 44 12.516 3.690 3.438 1.00 0.00 H new ATOM 0 HB ILE A 44 12.189 2.176 6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.723 3.583 5.116 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.696 4.148 6.419 1.00 0.00 H new ATOM 0 HG21 ILE A 44 13.862 0.695 4.989 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.424 0.894 3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 44 13.923 1.773 3.574 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.629 2.928 7.293 1.00 0.00 H new ATOM 0 HD12 ILE A 44 14.120 2.065 7.676 1.00 0.00 H new ATOM 0 HD13 ILE A 44 15.163 1.491 6.353 1.00 0.00 H new ATOM 735 N GLN A 45 9.639 3.938 4.112 1.00 0.00 N ATOM 736 CA GLN A 45 8.245 3.549 3.911 1.00 0.00 C ATOM 737 C GLN A 45 7.525 4.515 2.975 1.00 0.00 C ATOM 738 O GLN A 45 7.137 4.147 1.866 1.00 0.00 O ATOM 739 CB GLN A 45 7.502 3.503 5.244 1.00 0.00 C ATOM 740 CG GLN A 45 8.013 2.448 6.206 1.00 0.00 C ATOM 741 CD GLN A 45 7.214 2.431 7.491 1.00 0.00 C ATOM 742 OE1 GLN A 45 7.630 3.241 8.455 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 6.227 1.708 7.612 1.00 0.00 N flip ATOM 0 H GLN A 45 9.791 4.944 4.182 1.00 0.00 H new ATOM 0 HA GLN A 45 8.250 2.558 3.458 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.576 4.480 5.722 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.445 3.321 5.051 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.962 1.468 5.732 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.062 2.639 6.432 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.943 1.100 6.844 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.692 1.716 8.481 1.00 0.00 H new ATOM 752 N CYS A 46 7.349 5.753 3.434 1.00 0.00 N ATOM 753 CA CYS A 46 6.663 6.775 2.652 1.00 0.00 C ATOM 754 C CYS A 46 7.307 6.926 1.278 1.00 0.00 C ATOM 755 O CYS A 46 6.666 7.367 0.323 1.00 0.00 O ATOM 756 CB CYS A 46 6.698 8.115 3.390 1.00 0.00 C ATOM 757 SG CYS A 46 5.798 9.452 2.542 1.00 0.00 S ATOM 0 H CYS A 46 7.674 6.071 4.347 1.00 0.00 H new ATOM 0 HA CYS A 46 5.627 6.465 2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.275 7.981 4.386 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.737 8.418 3.523 1.00 0.00 H new