USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 452 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 27 CYS SG : rot -42:sc= 0.164 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= -0.259! USER MOD Set 1.3: A 33 CYS SG : rot -113:sc= 1.68 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 0.962 USER MOD Set 2.1: A 15 CYS SG : rot 150:sc= 1.87 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= 0.729 USER MOD Set 2.3: A 21 CYS SG : rot 146:sc= 1.43 USER MOD Set 2.4: A 54 CYS SG : rot 34:sc= 0.576 USER MOD Single : A 1 GLY N :NH3+ 173:sc= 1.22 (180deg=1.1) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0124 X(o=-0.012,f=-0.045) USER MOD Single : A 9 MET CE :methyl 165:sc= -0.0681 (180deg=-0.375) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.0819 (180deg=-0.416) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.059) USER MOD Single : A 39 HIS : no HE2:sc= -0.265 K(o=0.22,f=-6.9!) USER MOD Single : A 43 SER OG : rot -98:sc= 1.2 USER MOD Single : A 47 CYS SG : rot 50:sc= -0.67 USER MOD Single : A 48 LYS NZ :NH3+ 172:sc=-0.00579 (180deg=-0.0808) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.022 -14.876 -2.851 1.00 17.98 N ATOM 2 CA GLY A 1 -6.871 -15.590 -3.450 1.00 17.73 C ATOM 3 C GLY A 1 -6.547 -16.870 -2.706 1.00 17.26 C ATOM 4 O GLY A 1 -7.265 -17.247 -1.778 1.00 17.17 O ATOM 0 H1 GLY A 1 -8.136 -13.952 -3.314 1.00 17.98 H new ATOM 0 H2 GLY A 1 -8.887 -15.438 -2.984 1.00 17.98 H new ATOM 0 H3 GLY A 1 -7.853 -14.736 -1.834 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -7.091 -15.822 -4.492 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -5.998 -14.938 -3.446 1.00 17.73 H new ATOM 10 N PRO A 2 -5.458 -17.558 -3.086 1.00 17.10 N ATOM 11 CA PRO A 2 -5.057 -18.827 -2.465 1.00 16.81 C ATOM 12 C PRO A 2 -4.700 -18.671 -0.987 1.00 16.40 C ATOM 13 O PRO A 2 -4.959 -19.562 -0.174 1.00 16.23 O ATOM 14 CB PRO A 2 -3.824 -19.257 -3.272 1.00 16.96 C ATOM 15 CG PRO A 2 -3.322 -18.008 -3.913 1.00 17.19 C ATOM 16 CD PRO A 2 -4.533 -17.156 -4.162 1.00 17.34 C ATOM 0 HA PRO A 2 -5.868 -19.555 -2.485 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -3.066 -19.701 -2.627 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -4.084 -20.006 -4.020 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -2.611 -17.496 -3.265 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -2.802 -18.229 -4.845 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -4.295 -16.094 -4.111 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -4.959 -17.341 -5.148 1.00 17.34 H new ATOM 24 N LEU A 3 -4.126 -17.527 -0.638 1.00 16.40 N ATOM 25 CA LEU A 3 -3.721 -17.258 0.737 1.00 16.19 C ATOM 26 C LEU A 3 -4.806 -16.480 1.471 1.00 15.68 C ATOM 27 O LEU A 3 -4.542 -15.812 2.472 1.00 15.79 O ATOM 28 CB LEU A 3 -2.394 -16.485 0.785 1.00 16.65 C ATOM 29 CG LEU A 3 -1.121 -17.308 0.532 1.00 17.01 C ATOM 30 CD1 LEU A 3 -1.023 -18.469 1.511 1.00 17.40 C ATOM 31 CD2 LEU A 3 -1.065 -17.810 -0.904 1.00 17.47 C ATOM 0 H LEU A 3 -3.930 -16.768 -1.290 1.00 16.40 H new ATOM 0 HA LEU A 3 -3.575 -18.217 1.234 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -2.437 -15.684 0.047 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -2.308 -16.012 1.763 1.00 16.65 H new ATOM 0 HG LEU A 3 -0.265 -16.652 0.691 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -0.114 -19.037 1.312 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -0.995 -18.084 2.530 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -1.890 -19.119 1.393 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -0.153 -18.389 -1.052 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -1.931 -18.441 -1.103 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -1.070 -16.960 -1.587 1.00 17.47 H new ATOM 43 N GLY A 4 -6.026 -16.567 0.964 1.00 15.28 N ATOM 44 CA GLY A 4 -7.148 -15.932 1.618 1.00 14.93 C ATOM 45 C GLY A 4 -7.509 -14.605 0.995 1.00 14.11 C ATOM 46 O GLY A 4 -7.296 -14.390 -0.200 1.00 13.97 O ATOM 0 H GLY A 4 -6.259 -17.069 0.107 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -8.012 -16.596 1.576 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -6.912 -15.782 2.672 1.00 14.93 H new ATOM 50 N SER A 5 -8.061 -13.720 1.808 1.00 13.75 N ATOM 51 CA SER A 5 -8.459 -12.392 1.363 1.00 13.10 C ATOM 52 C SER A 5 -8.374 -11.412 2.530 1.00 12.39 C ATOM 53 O SER A 5 -9.346 -10.735 2.875 1.00 12.20 O ATOM 54 CB SER A 5 -9.877 -12.438 0.790 1.00 13.37 C ATOM 55 OG SER A 5 -10.725 -13.225 1.610 1.00 13.77 O ATOM 0 H SER A 5 -8.246 -13.900 2.795 1.00 13.75 H new ATOM 0 HA SER A 5 -7.784 -12.053 0.577 1.00 13.10 H new ATOM 0 HB2 SER A 5 -10.276 -11.427 0.712 1.00 13.37 H new ATOM 0 HB3 SER A 5 -9.854 -12.850 -0.219 1.00 13.37 H new ATOM 0 HG SER A 5 -11.627 -13.241 1.228 1.00 13.77 H new ATOM 61 N GLU A 6 -7.196 -11.351 3.134 1.00 12.18 N ATOM 62 CA GLU A 6 -6.985 -10.563 4.337 1.00 11.72 C ATOM 63 C GLU A 6 -6.857 -9.079 4.018 1.00 10.78 C ATOM 64 O GLU A 6 -5.756 -8.559 3.825 1.00 10.60 O ATOM 65 CB GLU A 6 -5.738 -11.052 5.073 1.00 12.11 C ATOM 66 CG GLU A 6 -5.842 -12.484 5.569 1.00 12.47 C ATOM 67 CD GLU A 6 -6.971 -12.672 6.558 1.00 12.75 C ATOM 68 OE1 GLU A 6 -6.862 -12.164 7.690 1.00 12.91 O ATOM 69 OE2 GLU A 6 -7.975 -13.326 6.204 1.00 12.98 O ATOM 0 H GLU A 6 -6.365 -11.843 2.806 1.00 12.18 H new ATOM 0 HA GLU A 6 -7.857 -10.692 4.979 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -4.879 -10.969 4.408 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -5.548 -10.396 5.922 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -5.993 -13.150 4.719 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -4.901 -12.773 6.037 1.00 12.47 H new ATOM 76 N GLN A 7 -7.992 -8.404 3.966 1.00 10.39 N ATOM 77 CA GLN A 7 -8.026 -6.962 3.771 1.00 9.65 C ATOM 78 C GLN A 7 -8.104 -6.277 5.131 1.00 9.04 C ATOM 79 O GLN A 7 -9.079 -5.591 5.444 1.00 9.07 O ATOM 80 CB GLN A 7 -9.227 -6.570 2.909 1.00 9.91 C ATOM 81 CG GLN A 7 -9.258 -7.255 1.552 1.00 10.36 C ATOM 82 CD GLN A 7 -8.152 -6.787 0.625 1.00 10.71 C ATOM 83 OE1 GLN A 7 -7.056 -7.349 0.609 1.00 10.95 O ATOM 84 NE2 GLN A 7 -8.437 -5.763 -0.164 1.00 10.97 N ATOM 0 H GLN A 7 -8.912 -8.835 4.057 1.00 10.39 H new ATOM 0 HA GLN A 7 -7.120 -6.644 3.256 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -10.143 -6.811 3.448 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -9.219 -5.490 2.760 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -9.174 -8.333 1.693 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -10.223 -7.070 1.080 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -9.357 -5.326 -0.119 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -7.736 -5.411 -0.817 1.00 10.97 H new ATOM 93 N ARG A 8 -7.078 -6.489 5.942 1.00 8.75 N ATOM 94 CA ARG A 8 -7.068 -5.997 7.312 1.00 8.41 C ATOM 95 C ARG A 8 -6.653 -4.535 7.361 1.00 7.82 C ATOM 96 O ARG A 8 -5.503 -4.202 7.066 1.00 7.93 O ATOM 97 CB ARG A 8 -6.112 -6.829 8.169 1.00 8.81 C ATOM 98 CG ARG A 8 -6.420 -8.317 8.167 1.00 9.15 C ATOM 99 CD ARG A 8 -7.811 -8.598 8.702 1.00 9.67 C ATOM 100 NE ARG A 8 -8.097 -10.025 8.762 1.00 10.26 N ATOM 101 CZ ARG A 8 -9.161 -10.546 9.360 1.00 10.93 C ATOM 102 NH1 ARG A 8 -10.060 -9.757 9.942 1.00 11.11 N ATOM 103 NH2 ARG A 8 -9.322 -11.860 9.373 1.00 11.60 N ATOM 0 H ARG A 8 -6.238 -7.001 5.673 1.00 8.75 H new ATOM 0 HA ARG A 8 -8.080 -6.087 7.708 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -5.094 -6.678 7.811 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -6.146 -6.462 9.195 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -6.334 -8.706 7.152 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -5.683 -8.843 8.774 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -7.910 -8.167 9.698 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -8.549 -8.107 8.068 1.00 9.67 H new ATOM 0 HE ARG A 8 -7.438 -10.664 8.317 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -9.934 -8.745 9.930 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -10.876 -10.164 10.400 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -8.631 -12.463 8.926 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -10.137 -12.269 9.830 1.00 11.60 H new ATOM 117 N MET A 9 -7.596 -3.677 7.745 1.00 7.48 N ATOM 118 CA MET A 9 -7.348 -2.240 7.862 1.00 7.21 C ATOM 119 C MET A 9 -6.899 -1.666 6.523 1.00 6.19 C ATOM 120 O MET A 9 -5.855 -1.014 6.436 1.00 6.29 O ATOM 121 CB MET A 9 -6.298 -1.961 8.945 1.00 8.00 C ATOM 122 CG MET A 9 -6.735 -2.378 10.340 1.00 8.69 C ATOM 123 SD MET A 9 -5.399 -2.283 11.552 1.00 9.57 S ATOM 124 CE MET A 9 -4.951 -0.552 11.433 1.00 10.21 C ATOM 0 H MET A 9 -8.548 -3.955 7.983 1.00 7.48 H new ATOM 0 HA MET A 9 -8.279 -1.753 8.152 1.00 7.21 H new ATOM 0 HB2 MET A 9 -5.377 -2.486 8.690 1.00 8.00 H new ATOM 0 HB3 MET A 9 -6.067 -0.896 8.949 1.00 8.00 H new ATOM 0 HG2 MET A 9 -7.558 -1.741 10.663 1.00 8.69 H new ATOM 0 HG3 MET A 9 -7.116 -3.399 10.306 1.00 8.69 H new ATOM 0 HE1 MET A 9 -4.337 -0.275 12.290 1.00 10.21 H new ATOM 0 HE2 MET A 9 -4.389 -0.384 10.514 1.00 10.21 H new ATOM 0 HE3 MET A 9 -5.854 0.058 11.422 1.00 10.21 H new ATOM 134 N PHE A 10 -7.704 -1.923 5.489 1.00 5.50 N ATOM 135 CA PHE A 10 -7.396 -1.512 4.119 1.00 4.63 C ATOM 136 C PHE A 10 -6.139 -2.223 3.619 1.00 4.67 C ATOM 137 O PHE A 10 -6.239 -3.298 3.024 1.00 4.98 O ATOM 138 CB PHE A 10 -7.257 0.014 4.022 1.00 4.51 C ATOM 139 CG PHE A 10 -8.556 0.745 4.217 1.00 4.90 C ATOM 140 CD1 PHE A 10 -9.011 1.046 5.491 1.00 5.56 C ATOM 141 CD2 PHE A 10 -9.319 1.137 3.129 1.00 5.06 C ATOM 142 CE1 PHE A 10 -10.202 1.723 5.677 1.00 6.28 C ATOM 143 CE2 PHE A 10 -10.511 1.814 3.307 1.00 5.85 C ATOM 144 CZ PHE A 10 -10.966 2.085 4.572 1.00 6.41 C ATOM 0 H PHE A 10 -8.589 -2.423 5.579 1.00 5.50 H new ATOM 0 HA PHE A 10 -8.225 -1.804 3.475 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -6.541 0.355 4.770 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -6.846 0.273 3.046 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -8.428 0.748 6.350 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -8.978 0.911 2.129 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -10.537 1.969 6.674 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -11.085 2.130 2.448 1.00 5.85 H new ATOM 0 HZ PHE A 10 -11.916 2.579 4.710 1.00 6.41 H new ATOM 154 N LYS A 11 -4.973 -1.630 3.878 1.00 4.87 N ATOM 155 CA LYS A 11 -3.674 -2.245 3.581 1.00 5.41 C ATOM 156 C LYS A 11 -3.425 -2.407 2.077 1.00 5.00 C ATOM 157 O LYS A 11 -2.553 -1.748 1.509 1.00 5.52 O ATOM 158 CB LYS A 11 -3.562 -3.604 4.282 1.00 6.37 C ATOM 159 CG LYS A 11 -2.195 -4.251 4.155 1.00 7.03 C ATOM 160 CD LYS A 11 -2.170 -5.617 4.819 1.00 8.06 C ATOM 161 CE LYS A 11 -0.768 -6.199 4.865 1.00 8.85 C ATOM 162 NZ LYS A 11 0.155 -5.349 5.664 1.00 9.52 N ATOM 0 H LYS A 11 -4.900 -0.705 4.302 1.00 4.87 H new ATOM 0 HA LYS A 11 -2.908 -1.569 3.960 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -3.796 -3.477 5.339 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -4.312 -4.278 3.868 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -1.934 -4.351 3.102 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -1.442 -3.608 4.611 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -2.562 -5.535 5.833 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -2.827 -6.296 4.277 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -0.804 -7.200 5.294 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -0.383 -6.300 3.850 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 0.986 -5.908 5.945 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 0.462 -4.537 5.092 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -0.336 -5.007 6.515 1.00 9.52 H new ATOM 176 N ARG A 12 -4.187 -3.282 1.440 1.00 4.45 N ATOM 177 CA ARG A 12 -3.981 -3.620 0.040 1.00 4.48 C ATOM 178 C ARG A 12 -4.711 -2.634 -0.868 1.00 3.77 C ATOM 179 O ARG A 12 -4.343 -2.453 -2.030 1.00 4.21 O ATOM 180 CB ARG A 12 -4.479 -5.043 -0.220 1.00 5.12 C ATOM 181 CG ARG A 12 -4.145 -5.585 -1.603 1.00 5.85 C ATOM 182 CD ARG A 12 -2.649 -5.792 -1.775 1.00 6.62 C ATOM 183 NE ARG A 12 -2.324 -6.386 -3.073 1.00 7.28 N ATOM 184 CZ ARG A 12 -1.137 -6.910 -3.375 1.00 8.13 C ATOM 185 NH1 ARG A 12 -0.157 -6.909 -2.481 1.00 8.44 N ATOM 186 NH2 ARG A 12 -0.931 -7.434 -4.578 1.00 8.89 N ATOM 0 H ARG A 12 -4.964 -3.777 1.877 1.00 4.45 H new ATOM 0 HA ARG A 12 -2.916 -3.562 -0.182 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -4.050 -5.707 0.530 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -5.560 -5.066 -0.086 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -4.664 -6.530 -1.759 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -4.507 -4.893 -2.363 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -2.137 -4.835 -1.676 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -2.278 -6.437 -0.978 1.00 6.62 H new ATOM 0 HE ARG A 12 -3.050 -6.399 -3.789 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -0.310 -6.506 -1.557 1.00 8.44 H new ATOM 0 HH12 ARG A 12 0.750 -7.312 -2.718 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -1.681 -7.435 -5.269 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -0.023 -7.836 -4.811 1.00 8.89 H new ATOM 200 N VAL A 13 -5.721 -1.979 -0.312 1.00 3.08 N ATOM 201 CA VAL A 13 -6.573 -1.075 -1.070 1.00 2.79 C ATOM 202 C VAL A 13 -6.900 0.151 -0.220 1.00 2.20 C ATOM 203 O VAL A 13 -6.792 0.102 1.004 1.00 2.68 O ATOM 204 CB VAL A 13 -7.880 -1.790 -1.500 1.00 3.52 C ATOM 205 CG1 VAL A 13 -8.729 -2.154 -0.291 1.00 4.24 C ATOM 206 CG2 VAL A 13 -8.680 -0.950 -2.487 1.00 4.07 C ATOM 0 H VAL A 13 -5.972 -2.059 0.673 1.00 3.08 H new ATOM 0 HA VAL A 13 -6.043 -0.761 -1.969 1.00 2.79 H new ATOM 0 HB VAL A 13 -7.593 -2.712 -2.005 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -9.639 -2.654 -0.623 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -8.166 -2.821 0.362 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -8.991 -1.248 0.255 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -9.589 -1.483 -2.766 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -8.945 0.001 -2.025 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -8.080 -0.766 -3.378 1.00 4.07 H new ATOM 216 N GLY A 14 -7.264 1.253 -0.861 1.00 1.80 N ATOM 217 CA GLY A 14 -7.603 2.449 -0.125 1.00 1.77 C ATOM 218 C GLY A 14 -8.680 3.266 -0.808 1.00 1.79 C ATOM 219 O GLY A 14 -9.619 2.714 -1.376 1.00 2.15 O ATOM 0 H GLY A 14 -7.330 1.338 -1.875 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.940 2.173 0.874 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.710 3.062 -0.003 1.00 1.77 H new ATOM 223 N CYS A 15 -8.529 4.587 -0.752 1.00 1.51 N ATOM 224 CA CYS A 15 -9.492 5.517 -1.343 1.00 1.58 C ATOM 225 C CYS A 15 -9.642 5.331 -2.857 1.00 1.54 C ATOM 226 O CYS A 15 -10.648 5.731 -3.440 1.00 1.81 O ATOM 227 CB CYS A 15 -9.062 6.957 -1.059 1.00 1.49 C ATOM 228 SG CYS A 15 -7.561 7.471 -1.937 1.00 1.54 S ATOM 0 H CYS A 15 -7.738 5.044 -0.297 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.458 5.305 -0.886 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.877 7.628 -1.331 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.900 7.071 0.013 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.612 8.749 -2.172 1.00 1.54 H new ATOM 233 N GLY A 16 -8.634 4.742 -3.494 1.00 1.34 N ATOM 234 CA GLY A 16 -8.665 4.567 -4.934 1.00 1.36 C ATOM 235 C GLY A 16 -8.382 5.851 -5.698 1.00 1.23 C ATOM 236 O GLY A 16 -8.433 5.866 -6.927 1.00 1.31 O ATOM 0 H GLY A 16 -7.796 4.383 -3.037 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.931 3.813 -5.218 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.643 4.185 -5.227 1.00 1.36 H new ATOM 240 N GLU A 17 -8.083 6.931 -4.979 1.00 1.13 N ATOM 241 CA GLU A 17 -7.846 8.227 -5.614 1.00 1.11 C ATOM 242 C GLU A 17 -6.411 8.714 -5.421 1.00 0.93 C ATOM 243 O GLU A 17 -5.845 9.353 -6.306 1.00 0.95 O ATOM 244 CB GLU A 17 -8.806 9.276 -5.054 1.00 1.32 C ATOM 245 CG GLU A 17 -10.271 8.915 -5.208 1.00 1.55 C ATOM 246 CD GLU A 17 -11.183 10.031 -4.755 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.384 10.179 -3.530 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.718 10.758 -5.618 1.00 2.12 O ATOM 0 H GLU A 17 -7.999 6.936 -3.962 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.018 8.090 -6.682 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.588 9.425 -3.996 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.622 10.227 -5.555 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.478 8.680 -6.252 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.485 8.016 -4.630 1.00 1.55 H new ATOM 255 N CYS A 18 -5.817 8.423 -4.268 1.00 0.84 N ATOM 256 CA CYS A 18 -4.488 8.946 -3.965 1.00 0.76 C ATOM 257 C CYS A 18 -3.412 8.152 -4.697 1.00 0.59 C ATOM 258 O CYS A 18 -3.650 7.008 -5.090 1.00 0.55 O ATOM 259 CB CYS A 18 -4.216 8.935 -2.452 1.00 0.84 C ATOM 260 SG CYS A 18 -3.829 7.306 -1.757 1.00 1.26 S ATOM 0 H CYS A 18 -6.225 7.838 -3.539 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.456 9.979 -4.311 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.386 9.610 -2.242 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.090 9.335 -1.938 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.696 6.436 -2.183 1.00 1.26 H new ATOM 265 N ALA A 19 -2.248 8.772 -4.885 1.00 0.62 N ATOM 266 CA ALA A 19 -1.128 8.164 -5.607 1.00 0.59 C ATOM 267 C ALA A 19 -0.893 6.715 -5.187 1.00 0.46 C ATOM 268 O ALA A 19 -0.867 5.817 -6.024 1.00 0.49 O ATOM 269 CB ALA A 19 0.132 8.982 -5.386 1.00 0.74 C ATOM 0 H ALA A 19 -2.053 9.712 -4.541 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.382 8.158 -6.667 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.962 8.525 -5.925 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.024 9.997 -5.752 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.364 9.012 -4.321 1.00 0.74 H new ATOM 275 N ALA A 20 -0.746 6.504 -3.883 1.00 0.37 N ATOM 276 CA ALA A 20 -0.517 5.176 -3.318 1.00 0.32 C ATOM 277 C ALA A 20 -1.568 4.160 -3.762 1.00 0.29 C ATOM 278 O ALA A 20 -1.278 2.975 -3.897 1.00 0.35 O ATOM 279 CB ALA A 20 -0.487 5.263 -1.803 1.00 0.36 C ATOM 0 H ALA A 20 -0.782 7.248 -3.187 1.00 0.37 H new ATOM 0 HA ALA A 20 0.445 4.825 -3.692 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.316 4.271 -1.385 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.317 5.931 -1.493 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.440 5.650 -1.442 1.00 0.36 H new ATOM 285 N CYS A 21 -2.789 4.625 -3.972 1.00 0.32 N ATOM 286 CA CYS A 21 -3.871 3.755 -4.413 1.00 0.42 C ATOM 287 C CYS A 21 -3.736 3.397 -5.891 1.00 0.47 C ATOM 288 O CYS A 21 -4.261 2.379 -6.343 1.00 0.59 O ATOM 289 CB CYS A 21 -5.221 4.412 -4.145 1.00 0.53 C ATOM 290 SG CYS A 21 -5.806 4.195 -2.451 1.00 0.64 S ATOM 0 H CYS A 21 -3.057 5.601 -3.844 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.808 2.829 -3.842 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.146 5.478 -4.361 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.960 3.998 -4.832 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.456 5.257 -2.077 1.00 0.64 H new ATOM 295 N GLN A 22 -3.038 4.238 -6.637 1.00 0.49 N ATOM 296 CA GLN A 22 -2.819 4.002 -8.056 1.00 0.62 C ATOM 297 C GLN A 22 -1.601 3.109 -8.242 1.00 0.56 C ATOM 298 O GLN A 22 -1.474 2.396 -9.238 1.00 0.63 O ATOM 299 CB GLN A 22 -2.637 5.331 -8.788 1.00 0.78 C ATOM 300 CG GLN A 22 -3.790 6.298 -8.560 1.00 0.91 C ATOM 301 CD GLN A 22 -3.579 7.638 -9.235 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.448 8.089 -9.412 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.667 8.289 -9.607 1.00 1.87 N ATOM 0 H GLN A 22 -2.612 5.094 -6.282 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.689 3.499 -8.479 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.709 5.797 -8.458 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.536 5.140 -9.856 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.712 5.851 -8.932 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -3.921 6.453 -7.489 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.587 7.881 -9.442 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.587 9.200 -10.059 1.00 1.87 H new ATOM 312 N VAL A 23 -0.711 3.171 -7.271 1.00 0.48 N ATOM 313 CA VAL A 23 0.444 2.294 -7.209 1.00 0.48 C ATOM 314 C VAL A 23 0.014 0.921 -6.689 1.00 0.49 C ATOM 315 O VAL A 23 -0.939 0.821 -5.919 1.00 0.85 O ATOM 316 CB VAL A 23 1.514 2.898 -6.278 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.789 2.079 -6.284 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.801 4.335 -6.675 1.00 0.55 C ATOM 0 H VAL A 23 -0.768 3.834 -6.498 1.00 0.48 H new ATOM 0 HA VAL A 23 0.868 2.185 -8.207 1.00 0.48 H new ATOM 0 HB VAL A 23 1.121 2.881 -5.262 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.519 2.537 -5.616 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.572 1.066 -5.945 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.195 2.044 -7.295 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.558 4.752 -6.011 1.00 0.55 H new ATOM 0 HG22 VAL A 23 2.164 4.363 -7.702 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.887 4.923 -6.597 1.00 0.55 H new ATOM 328 N THR A 24 0.690 -0.134 -7.116 1.00 0.51 N ATOM 329 CA THR A 24 0.339 -1.474 -6.668 1.00 0.58 C ATOM 330 C THR A 24 1.569 -2.241 -6.171 1.00 0.54 C ATOM 331 O THR A 24 1.465 -3.082 -5.276 1.00 0.65 O ATOM 332 CB THR A 24 -0.384 -2.269 -7.781 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.745 -3.574 -7.311 1.00 1.46 O ATOM 334 CG2 THR A 24 0.478 -2.393 -9.031 1.00 1.29 C ATOM 0 H THR A 24 1.476 -0.091 -7.765 1.00 0.51 H new ATOM 0 HA THR A 24 -0.349 -1.362 -5.830 1.00 0.58 H new ATOM 0 HB THR A 24 -1.286 -1.717 -8.043 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.203 -4.064 -8.026 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.062 -2.957 -9.791 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.710 -1.399 -9.413 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.404 -2.912 -8.784 1.00 1.29 H new ATOM 342 N GLU A 25 2.728 -1.934 -6.736 1.00 0.52 N ATOM 343 CA GLU A 25 3.979 -2.568 -6.333 1.00 0.58 C ATOM 344 C GLU A 25 4.933 -1.528 -5.781 1.00 0.53 C ATOM 345 O GLU A 25 4.533 -0.397 -5.505 1.00 0.61 O ATOM 346 CB GLU A 25 4.626 -3.298 -7.516 1.00 0.75 C ATOM 347 CG GLU A 25 3.847 -4.515 -7.995 1.00 0.99 C ATOM 348 CD GLU A 25 3.667 -5.552 -6.906 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.667 -6.185 -6.512 1.00 1.72 O ATOM 350 OE2 GLU A 25 2.525 -5.745 -6.442 1.00 1.88 O ATOM 0 H GLU A 25 2.830 -1.244 -7.481 1.00 0.52 H new ATOM 0 HA GLU A 25 3.758 -3.300 -5.556 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.734 -2.599 -8.346 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.630 -3.612 -7.231 1.00 0.75 H new ATOM 0 HG2 GLU A 25 2.869 -4.198 -8.356 1.00 0.99 H new ATOM 0 HG3 GLU A 25 4.367 -4.966 -8.840 1.00 0.99 H new ATOM 357 N ASP A 26 6.182 -1.914 -5.596 1.00 0.52 N ATOM 358 CA ASP A 26 7.214 -0.959 -5.223 1.00 0.58 C ATOM 359 C ASP A 26 7.332 0.103 -6.312 1.00 0.47 C ATOM 360 O ASP A 26 7.757 -0.172 -7.432 1.00 0.51 O ATOM 361 CB ASP A 26 8.568 -1.648 -4.972 1.00 0.76 C ATOM 362 CG ASP A 26 9.096 -2.414 -6.171 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.689 -3.578 -6.364 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.939 -1.863 -6.911 1.00 1.08 O ATOM 0 H ASP A 26 6.507 -2.876 -5.697 1.00 0.52 H new ATOM 0 HA ASP A 26 6.927 -0.485 -4.285 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.301 -0.895 -4.682 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.466 -2.333 -4.131 1.00 0.76 H new ATOM 369 N CYS A 27 6.884 1.308 -5.987 1.00 0.45 N ATOM 370 CA CYS A 27 6.831 2.400 -6.951 1.00 0.51 C ATOM 371 C CYS A 27 8.205 2.718 -7.550 1.00 0.52 C ATOM 372 O CYS A 27 8.303 3.179 -8.686 1.00 0.64 O ATOM 373 CB CYS A 27 6.252 3.654 -6.298 1.00 0.60 C ATOM 374 SG CYS A 27 7.433 4.575 -5.288 1.00 0.99 S ATOM 0 H CYS A 27 6.549 1.556 -5.056 1.00 0.45 H new ATOM 0 HA CYS A 27 6.184 2.074 -7.766 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.867 4.311 -7.078 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.404 3.368 -5.676 1.00 0.60 H new ATOM 0 HG CYS A 27 8.140 3.744 -4.581 1.00 0.99 H new ATOM 379 N GLY A 28 9.262 2.455 -6.785 1.00 0.47 N ATOM 380 CA GLY A 28 10.604 2.761 -7.243 1.00 0.61 C ATOM 381 C GLY A 28 10.995 4.208 -7.002 1.00 0.70 C ATOM 382 O GLY A 28 11.890 4.728 -7.664 1.00 0.88 O ATOM 0 H GLY A 28 9.211 2.036 -5.857 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.314 2.109 -6.734 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.677 2.543 -8.308 1.00 0.61 H new ATOM 386 N ALA A 29 10.328 4.864 -6.052 1.00 0.65 N ATOM 387 CA ALA A 29 10.635 6.257 -5.735 1.00 0.81 C ATOM 388 C ALA A 29 10.860 6.506 -4.234 1.00 0.73 C ATOM 389 O ALA A 29 11.248 7.608 -3.847 1.00 0.96 O ATOM 390 CB ALA A 29 9.534 7.163 -6.258 1.00 1.05 C ATOM 0 H ALA A 29 9.578 4.457 -5.493 1.00 0.65 H new ATOM 0 HA ALA A 29 11.578 6.490 -6.230 1.00 0.81 H new ATOM 0 HB1 ALA A 29 9.771 8.199 -6.017 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.453 7.051 -7.339 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.587 6.890 -5.793 1.00 1.05 H new ATOM 396 N CYS A 30 10.635 5.503 -3.383 1.00 0.53 N ATOM 397 CA CYS A 30 10.835 5.689 -1.945 1.00 0.54 C ATOM 398 C CYS A 30 12.189 5.126 -1.562 1.00 0.47 C ATOM 399 O CYS A 30 12.525 4.018 -1.971 1.00 0.45 O ATOM 400 CB CYS A 30 9.777 4.953 -1.116 1.00 0.67 C ATOM 401 SG CYS A 30 8.081 5.103 -1.695 1.00 0.78 S ATOM 0 H CYS A 30 10.321 4.572 -3.657 1.00 0.53 H new ATOM 0 HA CYS A 30 10.763 6.757 -1.739 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.038 3.895 -1.086 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.825 5.322 -0.092 1.00 0.67 H new ATOM 0 HG CYS A 30 8.045 4.931 -2.983 1.00 0.78 H new ATOM 406 N SER A 31 12.943 5.871 -0.768 1.00 0.63 N ATOM 407 CA SER A 31 14.230 5.408 -0.262 1.00 0.74 C ATOM 408 C SER A 31 14.115 4.004 0.341 1.00 0.66 C ATOM 409 O SER A 31 15.069 3.228 0.322 1.00 0.74 O ATOM 410 CB SER A 31 14.758 6.396 0.779 1.00 1.00 C ATOM 411 OG SER A 31 13.769 6.694 1.753 1.00 1.64 O ATOM 0 H SER A 31 12.684 6.807 -0.457 1.00 0.63 H new ATOM 0 HA SER A 31 14.931 5.354 -1.095 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.638 5.978 1.267 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.074 7.315 0.285 1.00 1.00 H new ATOM 0 HG SER A 31 14.134 7.326 2.407 1.00 1.64 H new ATOM 417 N THR A 32 12.935 3.690 0.862 1.00 0.59 N ATOM 418 CA THR A 32 12.670 2.386 1.440 1.00 0.62 C ATOM 419 C THR A 32 12.394 1.326 0.365 1.00 0.56 C ATOM 420 O THR A 32 13.004 0.260 0.375 1.00 0.69 O ATOM 421 CB THR A 32 11.481 2.459 2.409 1.00 0.69 C ATOM 422 OG1 THR A 32 11.656 3.575 3.290 1.00 1.07 O ATOM 423 CG2 THR A 32 11.371 1.186 3.228 1.00 0.90 C ATOM 0 H THR A 32 12.142 4.330 0.894 1.00 0.59 H new ATOM 0 HA THR A 32 13.567 2.089 1.984 1.00 0.62 H new ATOM 0 HB THR A 32 10.567 2.578 1.828 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.898 3.625 3.909 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.521 1.262 3.907 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.228 0.336 2.561 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.285 1.045 3.805 1.00 0.90 H new ATOM 431 N CYS A 33 11.484 1.605 -0.574 1.00 0.43 N ATOM 432 CA CYS A 33 11.139 0.606 -1.585 1.00 0.53 C ATOM 433 C CYS A 33 12.292 0.400 -2.569 1.00 0.58 C ATOM 434 O CYS A 33 12.313 -0.577 -3.319 1.00 0.70 O ATOM 435 CB CYS A 33 9.814 0.933 -2.306 1.00 0.63 C ATOM 436 SG CYS A 33 9.824 2.350 -3.438 1.00 0.62 S ATOM 0 H CYS A 33 10.985 2.491 -0.654 1.00 0.43 H new ATOM 0 HA CYS A 33 10.976 -0.338 -1.065 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.507 0.051 -2.869 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.050 1.109 -1.549 1.00 0.63 H new ATOM 0 HG CYS A 33 9.061 3.290 -2.964 1.00 0.62 H new ATOM 441 N LEU A 34 13.255 1.318 -2.547 1.00 0.55 N ATOM 442 CA LEU A 34 14.477 1.189 -3.341 1.00 0.69 C ATOM 443 C LEU A 34 15.460 0.214 -2.696 1.00 0.81 C ATOM 444 O LEU A 34 16.451 -0.175 -3.312 1.00 0.97 O ATOM 445 CB LEU A 34 15.152 2.555 -3.517 1.00 0.69 C ATOM 446 CG LEU A 34 14.718 3.356 -4.750 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.212 3.492 -4.808 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.370 4.729 -4.747 1.00 1.14 C ATOM 0 H LEU A 34 13.213 2.167 -1.983 1.00 0.55 H new ATOM 0 HA LEU A 34 14.192 0.798 -4.318 1.00 0.69 H new ATOM 0 HB2 LEU A 34 14.954 3.155 -2.629 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.230 2.403 -3.566 1.00 0.69 H new ATOM 0 HG LEU A 34 15.045 2.813 -5.637 1.00 0.78 H new ATOM 0 HD11 LEU A 34 12.932 4.064 -5.692 1.00 1.09 H new ATOM 0 HD12 LEU A 34 12.759 2.502 -4.858 1.00 1.09 H new ATOM 0 HD13 LEU A 34 12.859 4.008 -3.915 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.052 5.285 -5.629 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.073 5.271 -3.849 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.454 4.617 -4.761 1.00 1.14 H new ATOM 460 N LEU A 35 15.189 -0.174 -1.456 1.00 0.82 N ATOM 461 CA LEU A 35 16.077 -1.077 -0.734 1.00 1.01 C ATOM 462 C LEU A 35 15.895 -2.506 -1.226 1.00 1.17 C ATOM 463 O LEU A 35 16.877 -3.184 -1.521 1.00 1.41 O ATOM 464 CB LEU A 35 15.805 -1.019 0.771 1.00 1.08 C ATOM 465 CG LEU A 35 15.960 0.355 1.424 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.542 0.291 2.884 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.393 0.851 1.300 1.00 1.20 C ATOM 0 H LEU A 35 14.366 0.121 -0.931 1.00 0.82 H new ATOM 0 HA LEU A 35 17.103 -0.759 -0.921 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.790 -1.373 0.951 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.479 -1.715 1.270 1.00 1.08 H new ATOM 0 HG LEU A 35 15.311 1.060 0.905 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.657 1.275 3.339 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.500 -0.020 2.951 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.170 -0.428 3.411 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.481 1.830 1.771 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.065 0.149 1.794 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.661 0.930 0.246 1.00 1.20 H new ATOM 479 N GLN A 36 14.643 -2.953 -1.324 1.00 1.26 N ATOM 480 CA GLN A 36 14.343 -4.310 -1.788 1.00 1.49 C ATOM 481 C GLN A 36 15.044 -5.354 -0.917 1.00 1.78 C ATOM 482 O GLN A 36 15.674 -6.287 -1.425 1.00 2.13 O ATOM 483 CB GLN A 36 14.769 -4.488 -3.248 1.00 1.87 C ATOM 484 CG GLN A 36 13.945 -3.686 -4.245 1.00 2.28 C ATOM 485 CD GLN A 36 12.508 -4.159 -4.320 1.00 2.96 C ATOM 486 OE1 GLN A 36 12.186 -5.074 -5.076 1.00 3.43 O ATOM 487 NE2 GLN A 36 11.630 -3.522 -3.563 1.00 3.64 N ATOM 0 H GLN A 36 13.821 -2.397 -1.089 1.00 1.26 H new ATOM 0 HA GLN A 36 13.266 -4.456 -1.711 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.816 -4.201 -3.346 1.00 1.87 H new ATOM 0 HB3 GLN A 36 14.703 -5.545 -3.507 1.00 1.87 H new ATOM 0 HG2 GLN A 36 13.964 -2.633 -3.964 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.401 -3.760 -5.232 1.00 2.28 H new ATOM 0 HE21 GLN A 36 11.938 -2.768 -2.949 1.00 3.64 H new ATOM 0 HE22 GLN A 36 10.645 -3.785 -3.593 1.00 3.64 H new ATOM 496 N LEU A 37 14.953 -5.174 0.394 1.00 2.08 N ATOM 497 CA LEU A 37 15.581 -6.090 1.334 1.00 2.72 C ATOM 498 C LEU A 37 14.689 -7.299 1.581 1.00 2.85 C ATOM 499 O LEU A 37 13.549 -7.152 2.021 1.00 2.81 O ATOM 500 CB LEU A 37 15.863 -5.391 2.665 1.00 3.31 C ATOM 501 CG LEU A 37 16.693 -4.110 2.570 1.00 3.43 C ATOM 502 CD1 LEU A 37 16.850 -3.475 3.942 1.00 4.23 C ATOM 503 CD2 LEU A 37 18.057 -4.393 1.957 1.00 3.65 C ATOM 0 H LEU A 37 14.450 -4.401 0.830 1.00 2.08 H new ATOM 0 HA LEU A 37 16.523 -6.421 0.897 1.00 2.72 H new ATOM 0 HB2 LEU A 37 14.911 -5.153 3.140 1.00 3.31 H new ATOM 0 HB3 LEU A 37 16.380 -6.091 3.321 1.00 3.31 H new ATOM 0 HG LEU A 37 16.166 -3.411 1.921 1.00 3.43 H new ATOM 0 HD11 LEU A 37 17.443 -2.565 3.856 1.00 4.23 H new ATOM 0 HD12 LEU A 37 15.867 -3.231 4.345 1.00 4.23 H new ATOM 0 HD13 LEU A 37 17.353 -4.174 4.611 1.00 4.23 H new ATOM 0 HD21 LEU A 37 18.629 -3.467 1.900 1.00 3.65 H new ATOM 0 HD22 LEU A 37 18.592 -5.113 2.577 1.00 3.65 H new ATOM 0 HD23 LEU A 37 17.928 -4.802 0.955 1.00 3.65 H new ATOM 515 N PRO A 38 15.192 -8.507 1.295 1.00 3.26 N ATOM 516 CA PRO A 38 14.478 -9.750 1.595 1.00 3.56 C ATOM 517 C PRO A 38 14.307 -9.934 3.099 1.00 3.97 C ATOM 518 O PRO A 38 15.287 -10.124 3.821 1.00 4.36 O ATOM 519 CB PRO A 38 15.389 -10.848 1.028 1.00 4.10 C ATOM 520 CG PRO A 38 16.340 -10.149 0.118 1.00 4.28 C ATOM 521 CD PRO A 38 16.491 -8.757 0.658 1.00 3.69 C ATOM 0 HA PRO A 38 13.475 -9.763 1.168 1.00 3.56 H new ATOM 0 HB2 PRO A 38 15.920 -11.368 1.826 1.00 4.10 H new ATOM 0 HB3 PRO A 38 14.810 -11.598 0.489 1.00 4.10 H new ATOM 0 HG2 PRO A 38 17.301 -10.662 0.091 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.959 -10.131 -0.903 1.00 4.28 H new ATOM 0 HD2 PRO A 38 17.311 -8.688 1.373 1.00 3.69 H new ATOM 0 HD3 PRO A 38 16.697 -8.037 -0.134 1.00 3.69 H new ATOM 529 N HIS A 39 13.073 -9.858 3.574 1.00 4.25 N ATOM 530 CA HIS A 39 12.805 -9.935 5.004 1.00 4.85 C ATOM 531 C HIS A 39 11.420 -10.515 5.268 1.00 4.99 C ATOM 532 O HIS A 39 10.664 -10.799 4.339 1.00 5.36 O ATOM 533 CB HIS A 39 12.910 -8.539 5.638 1.00 5.69 C ATOM 534 CG HIS A 39 11.814 -7.590 5.231 1.00 6.13 C ATOM 535 ND1 HIS A 39 11.788 -6.942 4.018 1.00 6.52 N ATOM 536 CD2 HIS A 39 10.700 -7.189 5.888 1.00 6.61 C ATOM 537 CE1 HIS A 39 10.712 -6.183 3.946 1.00 7.15 C ATOM 538 NE2 HIS A 39 10.032 -6.311 5.068 1.00 7.22 N ATOM 0 H HIS A 39 12.243 -9.743 2.993 1.00 4.25 H new ATOM 0 HA HIS A 39 13.549 -10.593 5.453 1.00 4.85 H new ATOM 0 HB2 HIS A 39 12.900 -8.644 6.723 1.00 5.69 H new ATOM 0 HB3 HIS A 39 13.872 -8.102 5.369 1.00 5.69 H new ATOM 0 HD1 HIS A 39 12.493 -7.034 3.286 1.00 6.52 H new ATOM 0 HD2 HIS A 39 10.393 -7.502 6.875 1.00 6.61 H new ATOM 0 HE1 HIS A 39 10.434 -5.561 3.108 1.00 7.15 H new ATOM 547 N ASP A 40 11.108 -10.690 6.541 1.00 5.13 N ATOM 548 CA ASP A 40 9.773 -11.071 6.973 1.00 5.68 C ATOM 549 C ASP A 40 9.331 -10.123 8.077 1.00 6.06 C ATOM 550 O ASP A 40 10.127 -9.751 8.940 1.00 6.61 O ATOM 551 CB ASP A 40 9.738 -12.528 7.462 1.00 6.23 C ATOM 552 CG ASP A 40 10.562 -12.769 8.711 1.00 6.42 C ATOM 553 OD1 ASP A 40 11.799 -12.909 8.598 1.00 6.54 O ATOM 554 OD2 ASP A 40 9.979 -12.838 9.815 1.00 6.75 O ATOM 0 H ASP A 40 11.773 -10.572 7.305 1.00 5.13 H new ATOM 0 HA ASP A 40 9.089 -11.000 6.128 1.00 5.68 H new ATOM 0 HB2 ASP A 40 8.704 -12.812 7.659 1.00 6.23 H new ATOM 0 HB3 ASP A 40 10.101 -13.178 6.666 1.00 6.23 H new ATOM 559 N VAL A 41 8.076 -9.703 8.026 1.00 6.04 N ATOM 560 CA VAL A 41 7.565 -8.708 8.962 1.00 6.55 C ATOM 561 C VAL A 41 7.341 -9.307 10.347 1.00 6.60 C ATOM 562 O VAL A 41 7.551 -10.504 10.552 1.00 6.87 O ATOM 563 CB VAL A 41 6.251 -8.074 8.458 1.00 6.94 C ATOM 564 CG1 VAL A 41 6.469 -7.392 7.119 1.00 7.39 C ATOM 565 CG2 VAL A 41 5.146 -9.114 8.360 1.00 7.00 C ATOM 0 H VAL A 41 7.391 -10.035 7.347 1.00 6.04 H new ATOM 0 HA VAL A 41 8.324 -7.929 9.033 1.00 6.55 H new ATOM 0 HB VAL A 41 5.938 -7.321 9.181 1.00 6.94 H new ATOM 0 HG11 VAL A 41 5.532 -6.951 6.779 1.00 7.39 H new ATOM 0 HG12 VAL A 41 7.221 -6.610 7.227 1.00 7.39 H new ATOM 0 HG13 VAL A 41 6.811 -8.125 6.389 1.00 7.39 H new ATOM 0 HG21 VAL A 41 4.231 -8.641 8.003 1.00 7.00 H new ATOM 0 HG22 VAL A 41 5.445 -9.898 7.664 1.00 7.00 H new ATOM 0 HG23 VAL A 41 4.969 -9.550 9.343 1.00 7.00 H new ATOM 575 N ALA A 42 6.910 -8.458 11.283 1.00 6.62 N ATOM 576 CA ALA A 42 6.696 -8.831 12.686 1.00 6.88 C ATOM 577 C ALA A 42 8.018 -9.015 13.426 1.00 6.52 C ATOM 578 O ALA A 42 8.236 -8.404 14.470 1.00 6.83 O ATOM 579 CB ALA A 42 5.828 -10.079 12.815 1.00 7.54 C ATOM 0 H ALA A 42 6.697 -7.480 11.087 1.00 6.62 H new ATOM 0 HA ALA A 42 6.161 -8.004 13.153 1.00 6.88 H new ATOM 0 HB1 ALA A 42 5.694 -10.321 13.869 1.00 7.54 H new ATOM 0 HB2 ALA A 42 4.856 -9.895 12.358 1.00 7.54 H new ATOM 0 HB3 ALA A 42 6.314 -10.914 12.310 1.00 7.54 H new ATOM 585 N SER A 43 8.903 -9.842 12.880 1.00 6.17 N ATOM 586 CA SER A 43 10.187 -10.104 13.512 1.00 6.07 C ATOM 587 C SER A 43 11.066 -8.856 13.486 1.00 5.48 C ATOM 588 O SER A 43 11.765 -8.558 14.452 1.00 5.80 O ATOM 589 CB SER A 43 10.890 -11.274 12.818 1.00 6.54 C ATOM 590 OG SER A 43 11.034 -11.032 11.427 1.00 6.99 O ATOM 0 H SER A 43 8.753 -10.341 12.003 1.00 6.17 H new ATOM 0 HA SER A 43 10.012 -10.373 14.554 1.00 6.07 H new ATOM 0 HB2 SER A 43 11.871 -11.430 13.266 1.00 6.54 H new ATOM 0 HB3 SER A 43 10.319 -12.189 12.974 1.00 6.54 H new ATOM 0 HG SER A 43 10.316 -11.488 10.940 1.00 6.99 H new ATOM 596 N GLY A 44 11.012 -8.125 12.379 1.00 4.95 N ATOM 597 CA GLY A 44 11.784 -6.906 12.254 1.00 4.63 C ATOM 598 C GLY A 44 11.799 -6.396 10.831 1.00 4.12 C ATOM 599 O GLY A 44 11.580 -7.172 9.901 1.00 4.28 O ATOM 0 H GLY A 44 10.445 -8.357 11.564 1.00 4.95 H new ATOM 0 HA2 GLY A 44 11.366 -6.142 12.910 1.00 4.63 H new ATOM 0 HA3 GLY A 44 12.806 -7.087 12.586 1.00 4.63 H new ATOM 603 N LEU A 45 12.064 -5.099 10.670 1.00 3.88 N ATOM 604 CA LEU A 45 12.104 -4.453 9.358 1.00 3.52 C ATOM 605 C LEU A 45 10.733 -4.445 8.688 1.00 3.24 C ATOM 606 O LEU A 45 10.229 -5.478 8.249 1.00 3.47 O ATOM 607 CB LEU A 45 13.125 -5.115 8.426 1.00 3.58 C ATOM 608 CG LEU A 45 14.590 -4.769 8.706 1.00 3.92 C ATOM 609 CD1 LEU A 45 15.141 -5.588 9.862 1.00 4.07 C ATOM 610 CD2 LEU A 45 15.417 -4.972 7.451 1.00 4.43 C ATOM 0 H LEU A 45 12.257 -4.466 11.446 1.00 3.88 H new ATOM 0 HA LEU A 45 12.412 -3.423 9.536 1.00 3.52 H new ATOM 0 HB2 LEU A 45 13.005 -6.196 8.493 1.00 3.58 H new ATOM 0 HB3 LEU A 45 12.892 -4.832 7.400 1.00 3.58 H new ATOM 0 HG LEU A 45 14.647 -3.720 8.998 1.00 3.92 H new ATOM 0 HD11 LEU A 45 16.183 -5.318 10.035 1.00 4.07 H new ATOM 0 HD12 LEU A 45 14.560 -5.385 10.761 1.00 4.07 H new ATOM 0 HD13 LEU A 45 15.076 -6.649 9.620 1.00 4.07 H new ATOM 0 HD21 LEU A 45 16.458 -4.724 7.657 1.00 4.43 H new ATOM 0 HD22 LEU A 45 15.348 -6.013 7.134 1.00 4.43 H new ATOM 0 HD23 LEU A 45 15.040 -4.325 6.658 1.00 4.43 H new ATOM 622 N PHE A 46 10.127 -3.271 8.609 1.00 3.04 N ATOM 623 CA PHE A 46 8.886 -3.120 7.865 1.00 2.96 C ATOM 624 C PHE A 46 9.218 -2.980 6.387 1.00 2.53 C ATOM 625 O PHE A 46 8.825 -3.818 5.573 1.00 3.04 O ATOM 626 CB PHE A 46 8.096 -1.901 8.351 1.00 3.44 C ATOM 627 CG PHE A 46 7.773 -1.935 9.819 1.00 3.69 C ATOM 628 CD1 PHE A 46 7.059 -2.991 10.360 1.00 3.82 C ATOM 629 CD2 PHE A 46 8.183 -0.908 10.655 1.00 4.21 C ATOM 630 CE1 PHE A 46 6.760 -3.023 11.708 1.00 4.37 C ATOM 631 CE2 PHE A 46 7.886 -0.936 12.003 1.00 4.80 C ATOM 632 CZ PHE A 46 7.180 -2.003 12.532 1.00 4.83 C ATOM 0 H PHE A 46 10.470 -2.416 9.046 1.00 3.04 H new ATOM 0 HA PHE A 46 8.263 -4.000 8.025 1.00 2.96 H new ATOM 0 HB2 PHE A 46 8.668 -0.999 8.135 1.00 3.44 H new ATOM 0 HB3 PHE A 46 7.167 -1.832 7.785 1.00 3.44 H new ATOM 0 HD1 PHE A 46 6.732 -3.798 9.721 1.00 3.82 H new ATOM 0 HD2 PHE A 46 8.740 -0.078 10.248 1.00 4.21 H new ATOM 0 HE1 PHE A 46 6.196 -3.849 12.116 1.00 4.37 H new ATOM 0 HE2 PHE A 46 8.204 -0.127 12.644 1.00 4.80 H new ATOM 0 HZ PHE A 46 6.959 -2.035 13.589 1.00 4.83 H new ATOM 642 N CYS A 47 9.965 -1.926 6.067 1.00 1.86 N ATOM 643 CA CYS A 47 10.492 -1.705 4.721 1.00 1.61 C ATOM 644 C CYS A 47 9.393 -1.759 3.662 1.00 1.23 C ATOM 645 O CYS A 47 9.456 -2.558 2.726 1.00 1.50 O ATOM 646 CB CYS A 47 11.588 -2.725 4.403 1.00 1.96 C ATOM 647 SG CYS A 47 12.943 -2.748 5.599 1.00 2.93 S ATOM 0 H CYS A 47 10.223 -1.199 6.735 1.00 1.86 H new ATOM 0 HA CYS A 47 10.920 -0.703 4.698 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.142 -3.719 4.356 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.994 -2.510 3.414 1.00 1.96 H new ATOM 0 HG CYS A 47 12.458 -2.828 6.803 1.00 2.93 H new ATOM 653 N LYS A 48 8.384 -0.920 3.821 1.00 0.93 N ATOM 654 CA LYS A 48 7.295 -0.841 2.856 1.00 0.80 C ATOM 655 C LYS A 48 7.426 0.394 1.976 1.00 0.65 C ATOM 656 O LYS A 48 7.825 1.464 2.442 1.00 0.71 O ATOM 657 CB LYS A 48 5.943 -0.804 3.570 1.00 1.03 C ATOM 658 CG LYS A 48 5.537 -2.125 4.193 1.00 1.44 C ATOM 659 CD LYS A 48 4.161 -2.027 4.831 1.00 1.97 C ATOM 660 CE LYS A 48 3.673 -3.379 5.327 1.00 2.35 C ATOM 661 NZ LYS A 48 4.582 -3.968 6.342 1.00 2.76 N ATOM 0 H LYS A 48 8.294 -0.281 4.611 1.00 0.93 H new ATOM 0 HA LYS A 48 7.353 -1.731 2.229 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.976 -0.042 4.349 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.176 -0.499 2.858 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.534 -2.905 3.431 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.270 -2.417 4.945 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.195 -1.325 5.664 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.452 -1.628 4.106 1.00 1.97 H new ATOM 0 HE2 LYS A 48 2.677 -3.268 5.755 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.583 -4.062 4.483 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.144 -4.819 6.749 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.484 -4.224 5.893 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.756 -3.274 7.097 1.00 2.76 H new ATOM 675 N CYS A 49 7.125 0.228 0.694 1.00 0.54 N ATOM 676 CA CYS A 49 6.939 1.355 -0.204 1.00 0.48 C ATOM 677 C CYS A 49 5.874 2.279 0.377 1.00 0.49 C ATOM 678 O CYS A 49 4.710 1.897 0.499 1.00 0.51 O ATOM 679 CB CYS A 49 6.529 0.850 -1.595 1.00 0.45 C ATOM 680 SG CYS A 49 6.060 2.135 -2.785 1.00 0.57 S ATOM 0 H CYS A 49 7.004 -0.684 0.253 1.00 0.54 H new ATOM 0 HA CYS A 49 7.871 1.910 -0.308 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.357 0.277 -2.013 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.691 0.162 -1.480 1.00 0.45 H new ATOM 0 HG CYS A 49 6.700 3.233 -2.512 1.00 0.57 H new ATOM 685 N GLU A 50 6.286 3.486 0.748 1.00 0.56 N ATOM 686 CA GLU A 50 5.394 4.441 1.397 1.00 0.66 C ATOM 687 C GLU A 50 4.205 4.782 0.508 1.00 0.61 C ATOM 688 O GLU A 50 3.144 5.169 0.994 1.00 0.71 O ATOM 689 CB GLU A 50 6.159 5.712 1.757 1.00 0.83 C ATOM 690 CG GLU A 50 7.359 5.456 2.651 1.00 0.95 C ATOM 691 CD GLU A 50 8.005 6.732 3.137 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.528 7.297 4.143 1.00 1.80 O ATOM 693 OE2 GLU A 50 8.990 7.182 2.519 1.00 1.91 O ATOM 0 H GLU A 50 7.237 3.828 0.610 1.00 0.56 H new ATOM 0 HA GLU A 50 5.013 3.979 2.308 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.494 6.198 0.841 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.483 6.406 2.257 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.047 4.861 3.510 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.095 4.866 2.105 1.00 0.95 H new ATOM 700 N ARG A 51 4.382 4.611 -0.794 1.00 0.56 N ATOM 701 CA ARG A 51 3.326 4.902 -1.751 1.00 0.61 C ATOM 702 C ARG A 51 2.469 3.662 -1.994 1.00 0.53 C ATOM 703 O ARG A 51 1.929 3.462 -3.078 1.00 0.65 O ATOM 704 CB ARG A 51 3.920 5.422 -3.061 1.00 0.74 C ATOM 705 CG ARG A 51 4.973 6.502 -2.854 1.00 0.90 C ATOM 706 CD ARG A 51 4.417 7.709 -2.113 1.00 1.18 C ATOM 707 NE ARG A 51 5.485 8.562 -1.596 1.00 1.63 N ATOM 708 CZ ARG A 51 5.285 9.651 -0.855 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.050 10.069 -0.599 1.00 2.32 N ATOM 710 NH2 ARG A 51 6.321 10.332 -0.383 1.00 3.10 N ATOM 0 H ARG A 51 5.248 4.272 -1.212 1.00 0.56 H new ATOM 0 HA ARG A 51 2.685 5.681 -1.337 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.365 4.590 -3.607 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.118 5.819 -3.684 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.811 6.088 -2.294 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.362 6.819 -3.822 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.781 8.287 -2.784 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.788 7.373 -1.289 1.00 1.18 H new ATOM 0 HE ARG A 51 6.447 8.307 -1.817 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.251 9.556 -0.970 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.901 10.903 -0.031 1.00 2.32 H new ATOM 0 HH21 ARG A 51 7.271 10.022 -0.587 1.00 3.10 H new ATOM 0 HH22 ARG A 51 6.168 11.166 0.184 1.00 3.10 H new ATOM 724 N ARG A 52 2.390 2.814 -0.983 1.00 0.44 N ATOM 725 CA ARG A 52 1.425 1.723 -0.962 1.00 0.47 C ATOM 726 C ARG A 52 0.467 1.921 0.197 1.00 0.47 C ATOM 727 O ARG A 52 -0.551 1.241 0.321 1.00 0.63 O ATOM 728 CB ARG A 52 2.131 0.371 -0.854 1.00 0.55 C ATOM 729 CG ARG A 52 2.495 -0.233 -2.199 1.00 0.65 C ATOM 730 CD ARG A 52 1.302 -0.929 -2.843 1.00 0.85 C ATOM 731 NE ARG A 52 0.161 -0.034 -3.056 1.00 0.91 N ATOM 732 CZ ARG A 52 -1.120 -0.411 -2.957 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.435 -1.644 -2.571 1.00 1.79 N ATOM 734 NH2 ARG A 52 -2.086 0.456 -3.230 1.00 1.74 N ATOM 0 H ARG A 52 2.988 2.860 -0.158 1.00 0.44 H new ATOM 0 HA ARG A 52 0.864 1.728 -1.897 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.038 0.490 -0.261 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.487 -0.324 -0.315 1.00 0.55 H new ATOM 0 HG2 ARG A 52 2.862 0.550 -2.863 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.308 -0.948 -2.069 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.608 -1.351 -3.800 1.00 0.85 H new ATOM 0 HD3 ARG A 52 0.990 -1.761 -2.212 1.00 0.85 H new ATOM 0 HE ARG A 52 0.355 0.938 -3.295 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.698 -2.312 -2.347 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -2.414 -1.921 -2.499 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.852 1.407 -3.515 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -3.063 0.172 -3.155 1.00 1.74 H new ATOM 748 N ARG A 53 0.824 2.866 1.044 1.00 0.47 N ATOM 749 CA ARG A 53 -0.002 3.256 2.171 1.00 0.53 C ATOM 750 C ARG A 53 -0.908 4.407 1.763 1.00 0.44 C ATOM 751 O ARG A 53 -0.432 5.513 1.513 1.00 0.45 O ATOM 752 CB ARG A 53 0.874 3.663 3.355 1.00 0.68 C ATOM 753 CG ARG A 53 1.688 2.517 3.929 1.00 1.16 C ATOM 754 CD ARG A 53 2.630 2.995 5.019 1.00 1.17 C ATOM 755 NE ARG A 53 1.927 3.705 6.085 1.00 1.68 N ATOM 756 CZ ARG A 53 2.537 4.429 7.021 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.864 4.475 7.064 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.824 5.088 7.923 1.00 2.90 N ATOM 0 H ARG A 53 1.698 3.387 0.970 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.616 2.408 2.475 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.551 4.457 3.040 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.241 4.077 4.140 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.017 1.759 4.333 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.262 2.042 3.133 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.158 2.140 5.441 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.383 3.651 4.583 1.00 1.17 H new ATOM 0 HE ARG A 53 0.909 3.642 6.114 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.415 3.956 6.380 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.332 5.029 7.781 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.805 5.041 7.901 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.294 5.642 8.639 1.00 2.90 H new ATOM 772 N CYS A 54 -2.201 4.128 1.657 1.00 0.46 N ATOM 773 CA CYS A 54 -3.182 5.137 1.275 1.00 0.46 C ATOM 774 C CYS A 54 -3.040 6.401 2.127 1.00 0.52 C ATOM 775 O CYS A 54 -3.160 6.353 3.349 1.00 0.69 O ATOM 776 CB CYS A 54 -4.597 4.572 1.404 1.00 0.59 C ATOM 777 SG CYS A 54 -5.906 5.729 0.934 1.00 0.64 S ATOM 0 H CYS A 54 -2.597 3.204 1.832 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.998 5.408 0.236 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.677 3.679 0.784 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.758 4.259 2.436 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.490 6.482 -0.041 1.00 0.64 H new ATOM 782 N LEU A 55 -2.776 7.525 1.468 1.00 0.51 N ATOM 783 CA LEU A 55 -2.638 8.808 2.152 1.00 0.64 C ATOM 784 C LEU A 55 -4.008 9.394 2.491 1.00 0.78 C ATOM 785 O LEU A 55 -4.106 10.446 3.116 1.00 0.97 O ATOM 786 CB LEU A 55 -1.860 9.816 1.286 1.00 0.72 C ATOM 787 CG LEU A 55 -0.385 9.489 1.005 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.348 9.129 2.289 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.253 8.377 -0.026 1.00 1.07 C ATOM 0 H LEU A 55 -2.653 7.574 0.457 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.085 8.626 3.073 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.375 9.913 0.330 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.906 10.790 1.773 1.00 0.72 H new ATOM 0 HG LEU A 55 0.079 10.384 0.591 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.390 8.902 2.062 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.302 9.969 2.982 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.122 8.257 2.744 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.802 8.169 -0.203 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.743 7.477 0.345 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.723 8.688 -0.959 1.00 1.07 H new ATOM 801 N ARG A 56 -5.063 8.710 2.069 1.00 0.86 N ATOM 802 CA ARG A 56 -6.420 9.190 2.256 1.00 1.10 C ATOM 803 C ARG A 56 -7.322 8.036 2.663 1.00 1.27 C ATOM 804 O ARG A 56 -8.222 7.645 1.920 1.00 1.87 O ATOM 805 CB ARG A 56 -6.935 9.823 0.963 1.00 1.24 C ATOM 806 CG ARG A 56 -6.113 11.011 0.487 1.00 1.28 C ATOM 807 CD ARG A 56 -6.644 11.574 -0.820 1.00 1.54 C ATOM 808 NE ARG A 56 -5.715 12.535 -1.410 1.00 1.89 N ATOM 809 CZ ARG A 56 -5.793 12.982 -2.664 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.795 12.604 -3.450 1.00 2.98 N ATOM 811 NH2 ARG A 56 -4.876 13.822 -3.122 1.00 3.38 N ATOM 0 H ARG A 56 -5.000 7.812 1.590 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.425 9.943 3.044 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.948 9.065 0.179 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.966 10.144 1.113 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.123 11.790 1.250 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.075 10.706 0.357 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.820 10.759 -1.522 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.605 12.057 -0.645 1.00 1.54 H new ATOM 0 HE ARG A 56 -4.957 12.887 -0.825 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -7.510 11.969 -3.095 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.850 12.949 -4.408 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -4.114 14.125 -2.516 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -4.933 14.166 -4.081 1.00 3.38 H new ATOM 825 N ILE A 57 -7.047 7.470 3.827 1.00 1.08 N ATOM 826 CA ILE A 57 -7.814 6.342 4.330 1.00 1.25 C ATOM 827 C ILE A 57 -9.210 6.796 4.749 1.00 1.56 C ATOM 828 O ILE A 57 -9.412 7.286 5.861 1.00 1.90 O ATOM 829 CB ILE A 57 -7.107 5.666 5.526 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.691 5.233 5.131 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.910 4.468 6.011 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.888 4.645 6.274 1.00 2.03 C ATOM 0 H ILE A 57 -6.294 7.775 4.444 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.895 5.613 3.524 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.037 6.388 6.340 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.757 4.497 4.330 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.157 6.094 4.730 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.398 4.004 6.854 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.901 4.797 6.325 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.008 3.744 5.202 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.898 4.363 5.916 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.789 5.385 7.068 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.399 3.763 6.662 1.00 2.03 H new ATOM 844 N VAL A 58 -10.168 6.646 3.845 1.00 1.83 N ATOM 845 CA VAL A 58 -11.541 7.034 4.122 1.00 2.29 C ATOM 846 C VAL A 58 -12.234 5.962 4.957 1.00 2.61 C ATOM 847 O VAL A 58 -13.134 5.261 4.491 1.00 3.10 O ATOM 848 CB VAL A 58 -12.339 7.288 2.824 1.00 2.90 C ATOM 849 CG1 VAL A 58 -13.699 7.905 3.131 1.00 3.34 C ATOM 850 CG2 VAL A 58 -11.550 8.180 1.877 1.00 3.59 C ATOM 0 H VAL A 58 -10.018 6.258 2.914 1.00 1.83 H new ATOM 0 HA VAL A 58 -11.511 7.968 4.683 1.00 2.29 H new ATOM 0 HB VAL A 58 -12.505 6.327 2.337 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -14.240 8.074 2.200 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -14.271 7.228 3.766 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -13.559 8.855 3.647 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -12.128 8.348 0.968 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -11.349 9.136 2.361 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -10.607 7.696 1.623 1.00 3.59 H new ATOM 860 N GLU A 59 -11.777 5.819 6.189 1.00 2.90 N ATOM 861 CA GLU A 59 -12.385 4.895 7.127 1.00 3.62 C ATOM 862 C GLU A 59 -13.516 5.612 7.860 1.00 3.99 C ATOM 863 O GLU A 59 -14.647 5.128 7.907 1.00 4.50 O ATOM 864 CB GLU A 59 -11.309 4.362 8.084 1.00 4.22 C ATOM 865 CG GLU A 59 -11.773 3.253 9.018 1.00 5.05 C ATOM 866 CD GLU A 59 -12.416 3.784 10.278 1.00 5.92 C ATOM 867 OE1 GLU A 59 -11.983 4.844 10.778 1.00 6.32 O ATOM 868 OE2 GLU A 59 -13.370 3.152 10.765 1.00 6.43 O ATOM 0 H GLU A 59 -10.981 6.336 6.564 1.00 2.90 H new ATOM 0 HA GLU A 59 -12.814 4.036 6.611 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -10.470 3.993 7.494 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -10.936 5.191 8.685 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -12.484 2.615 8.493 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -10.921 2.628 9.285 1.00 5.05 H new ATOM 875 N ARG A 60 -13.204 6.779 8.408 1.00 4.20 N ATOM 876 CA ARG A 60 -14.216 7.657 8.985 1.00 4.93 C ATOM 877 C ARG A 60 -13.904 9.102 8.627 1.00 5.45 C ATOM 878 O ARG A 60 -14.462 10.038 9.202 1.00 5.73 O ATOM 879 CB ARG A 60 -14.296 7.480 10.498 1.00 5.41 C ATOM 880 CG ARG A 60 -13.054 7.915 11.251 1.00 5.87 C ATOM 881 CD ARG A 60 -13.134 7.460 12.693 1.00 6.36 C ATOM 882 NE ARG A 60 -13.135 6.003 12.787 1.00 6.75 N ATOM 883 CZ ARG A 60 -13.679 5.311 13.783 1.00 7.45 C ATOM 884 NH1 ARG A 60 -14.243 5.936 14.808 1.00 7.84 N ATOM 885 NH2 ARG A 60 -13.662 3.986 13.745 1.00 8.03 N ATOM 0 H ARG A 60 -12.253 7.142 8.466 1.00 4.20 H new ATOM 0 HA ARG A 60 -15.188 7.390 8.570 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -15.149 8.046 10.872 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -14.489 6.430 10.718 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -12.166 7.495 10.778 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -12.955 9.000 11.209 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -12.289 7.863 13.252 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -14.039 7.857 13.153 1.00 6.36 H new ATOM 0 HE ARG A 60 -12.687 5.479 12.035 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -14.262 6.955 14.836 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -14.658 5.397 15.568 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -13.233 3.504 12.955 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -14.078 3.449 14.506 1.00 8.03 H new ATOM 899 N SER A 61 -13.009 9.255 7.651 1.00 5.94 N ATOM 900 CA SER A 61 -12.546 10.558 7.195 1.00 6.75 C ATOM 901 C SER A 61 -11.941 11.349 8.353 1.00 7.47 C ATOM 902 O SER A 61 -10.823 10.995 8.792 1.00 7.86 O ATOM 903 CB SER A 61 -13.695 11.329 6.542 1.00 7.03 C ATOM 904 OG SER A 61 -14.298 10.557 5.515 1.00 7.20 O ATOM 905 OXT SER A 61 -12.577 12.319 8.818 1.00 7.87 O ATOM 0 H SER A 61 -12.585 8.472 7.154 1.00 5.94 H new ATOM 0 HA SER A 61 -11.766 10.411 6.448 1.00 6.75 H new ATOM 0 HB2 SER A 61 -14.440 11.587 7.295 1.00 7.03 H new ATOM 0 HB3 SER A 61 -13.322 12.266 6.128 1.00 7.03 H new ATOM 0 HG SER A 61 -15.031 11.066 5.111 1.00 7.20 H new TER 911 SER A 61