USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 115:sc= -0.0535 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.0577 USER MOD Set 2.1: A 25 ASN : amide:sc= 1.03 K(o=2.2,f=-5!) USER MOD Set 2.2: A 29 LYS NZ :NH3+ 176:sc= 1.14 (180deg=-0.0443) USER MOD Set 3.1: A 7 THR OG1 : rot -177:sc= 0.15 USER MOD Set 3.2: A 9 THR OG1 : rot -45:sc= 0.158 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 164:sc= 0.829 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot -13:sc= 0.636 USER MOD Single : A 1 MET CE :methyl 162:sc= 0 (180deg=-0.216) USER MOD Single : A 1 MET N :NH3+ 167:sc= 1.14 (180deg=1.01) USER MOD Single : A 2 GLN : amide:sc= -0.323 X(o=-0.32,f=-0.69) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= 1.16 (180deg=1.12) USER MOD Single : A 14 THR OG1 : rot -89:sc= 0.0157 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 0.305 (180deg=0.2) USER MOD Single : A 31 GLN : amide:sc= -0.297 K(o=-0.3,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0217 (180deg=-0.233) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 1.04 K(o=1,f=-2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.932 K(o=0.93,f=-5!) USER MOD Single : A 59 TYR OH : rot 120:sc= 0.938 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 171:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0273 X(o=-0.027,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.169 -6.852 -4.838 1.00 9.67 N ATOM 2 CA MET A 1 11.954 -7.515 -3.493 1.00 10.38 C ATOM 3 C MET A 1 10.478 -7.861 -3.170 1.00 9.62 C ATOM 4 O MET A 1 9.614 -7.469 -3.934 1.00 9.62 O ATOM 5 CB MET A 1 12.428 -6.519 -2.411 1.00 13.77 C ATOM 6 CG MET A 1 11.626 -5.205 -2.176 1.00 16.29 C ATOM 7 SD MET A 1 12.245 -4.221 -0.789 1.00 17.17 S ATOM 8 CE MET A 1 10.946 -2.949 -0.718 1.00 16.11 C ATOM 0 H1 MET A 1 13.131 -6.460 -4.882 1.00 9.67 H new ATOM 0 H2 MET A 1 12.047 -7.555 -5.595 1.00 9.67 H new ATOM 0 H3 MET A 1 11.477 -6.086 -4.962 1.00 9.67 H new ATOM 0 HA MET A 1 12.505 -8.455 -3.516 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.460 -7.057 -1.463 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.453 -6.238 -2.652 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.659 -4.601 -3.083 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.580 -5.454 -1.997 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.977 -2.451 0.251 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.111 -2.216 -1.508 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.971 -3.417 -0.855 1.00 16.11 H new ATOM 20 N GLN A 2 10.196 -8.434 -2.047 1.00 9.27 N ATOM 21 CA GLN A 2 8.795 -8.761 -1.606 1.00 9.07 C ATOM 22 C GLN A 2 8.410 -7.914 -0.429 1.00 8.72 C ATOM 23 O GLN A 2 9.208 -7.524 0.415 1.00 8.22 O ATOM 24 CB GLN A 2 8.778 -10.214 -1.252 1.00 14.46 C ATOM 25 CG GLN A 2 7.483 -10.763 -0.657 1.00 17.01 C ATOM 26 CD GLN A 2 7.686 -12.192 -0.243 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.578 -12.556 0.952 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.638 -13.073 -1.283 1.00 19.49 N ATOM 0 H GLN A 2 10.909 -8.709 -1.371 1.00 9.27 H new ATOM 0 HA GLN A 2 8.074 -8.555 -2.397 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.008 -10.785 -2.151 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.584 -10.400 -0.542 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.183 -10.164 0.203 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.678 -10.696 -1.389 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.730 -12.736 -2.241 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.510 -14.069 -1.102 1.00 19.49 H new ATOM 37 N ILE A 3 7.092 -7.587 -0.322 1.00 5.87 N ATOM 38 CA ILE A 3 6.544 -6.784 0.767 1.00 5.07 C ATOM 39 C ILE A 3 5.226 -7.402 1.076 1.00 4.01 C ATOM 40 O ILE A 3 4.706 -8.247 0.368 1.00 4.61 O ATOM 41 CB ILE A 3 6.413 -5.238 0.489 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.629 -4.906 -0.803 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.830 -4.673 0.576 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.214 -3.442 -0.867 1.00 10.83 C ATOM 0 H ILE A 3 6.391 -7.883 -1.001 1.00 5.87 H new ATOM 0 HA ILE A 3 7.240 -6.802 1.606 1.00 5.07 H new ATOM 0 HB ILE A 3 5.788 -4.746 1.235 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.244 -5.145 -1.670 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.741 -5.536 -0.859 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.805 -3.599 0.391 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.236 -4.861 1.570 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.460 -5.155 -0.171 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.667 -3.259 -1.792 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.576 -3.207 -0.015 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.102 -2.811 -0.840 1.00 10.83 H new ATOM 56 N PHE A 4 4.730 -6.995 2.224 1.00 4.55 N ATOM 57 CA PHE A 4 3.423 -7.438 2.744 1.00 4.68 C ATOM 58 C PHE A 4 2.441 -6.388 3.150 1.00 5.30 C ATOM 59 O PHE A 4 2.824 -5.379 3.726 1.00 5.58 O ATOM 60 CB PHE A 4 3.525 -8.419 3.954 1.00 4.83 C ATOM 61 CG PHE A 4 4.272 -9.642 3.654 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.709 -10.712 2.975 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.556 -9.744 4.121 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.430 -11.936 2.731 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.309 -10.928 3.829 1.00 10.61 C ATOM 66 CZ PHE A 4 5.727 -12.023 3.227 1.00 8.90 C ATOM 0 H PHE A 4 5.214 -6.342 2.840 1.00 4.55 H new ATOM 0 HA PHE A 4 3.042 -7.923 1.845 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.004 -7.906 4.788 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.520 -8.687 4.279 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.694 -10.625 2.616 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.994 -8.945 4.700 1.00 8.34 H new ATOM 0 HE1 PHE A 4 3.981 -12.753 2.185 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.357 -10.963 4.087 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.278 -12.948 3.140 1.00 8.90 H new ATOM 76 N VAL A 5 1.188 -6.633 2.971 1.00 4.44 N ATOM 77 CA VAL A 5 0.198 -5.694 3.453 1.00 3.87 C ATOM 78 C VAL A 5 -0.854 -6.467 4.208 1.00 4.93 C ATOM 79 O VAL A 5 -1.293 -7.502 3.810 1.00 6.84 O ATOM 80 CB VAL A 5 -0.448 -4.948 2.290 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.252 -3.768 2.862 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.645 -4.415 1.342 1.00 9.13 C ATOM 0 H VAL A 5 0.815 -7.459 2.503 1.00 4.44 H new ATOM 0 HA VAL A 5 0.675 -4.960 4.102 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.103 -5.618 1.732 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.723 -3.220 2.046 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.020 -4.145 3.538 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.583 -3.103 3.408 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.179 -3.883 0.513 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.300 -3.735 1.887 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.230 -5.250 0.955 1.00 9.13 H new ATOM 92 N LYS A 6 -1.210 -6.011 5.455 1.00 6.04 N ATOM 93 CA LYS A 6 -2.237 -6.640 6.328 1.00 6.12 C ATOM 94 C LYS A 6 -3.523 -5.868 6.260 1.00 6.57 C ATOM 95 O LYS A 6 -3.559 -4.640 6.171 1.00 5.76 O ATOM 96 CB LYS A 6 -1.721 -6.789 7.832 1.00 7.45 C ATOM 97 CG LYS A 6 -0.635 -7.879 7.929 1.00 11.12 C ATOM 98 CD LYS A 6 -0.193 -8.282 9.342 1.00 14.54 C ATOM 99 CE LYS A 6 0.945 -9.210 9.389 1.00 18.84 C ATOM 100 NZ LYS A 6 0.547 -10.570 9.014 1.00 20.55 N ATOM 0 H LYS A 6 -0.781 -5.187 5.877 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.425 -7.648 5.958 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.320 -5.837 8.180 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.556 -7.041 8.485 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.000 -8.770 7.419 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.243 -7.535 7.382 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.068 -7.381 9.897 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.039 -8.739 9.856 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.728 -8.861 8.716 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.368 -9.218 10.394 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.394 -11.132 8.794 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.034 -11.012 9.804 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.070 -10.533 8.178 1.00 20.55 H new ATOM 114 N THR A 7 -4.623 -6.615 6.165 1.00 7.41 N ATOM 115 CA THR A 7 -5.880 -6.148 5.832 1.00 7.48 C ATOM 116 C THR A 7 -6.818 -6.443 7.014 1.00 8.75 C ATOM 117 O THR A 7 -6.594 -7.318 7.884 1.00 8.58 O ATOM 118 CB THR A 7 -6.390 -6.676 4.553 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.976 -7.973 4.673 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.328 -6.734 3.479 1.00 9.17 C ATOM 0 H THR A 7 -4.611 -7.620 6.338 1.00 7.41 H new ATOM 0 HA THR A 7 -5.824 -5.073 5.660 1.00 7.48 H new ATOM 0 HB THR A 7 -7.162 -5.964 4.262 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.253 -8.290 3.788 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.761 -7.130 2.560 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.942 -5.732 3.295 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.515 -7.382 3.806 1.00 9.17 H new ATOM 128 N LEU A 8 -7.917 -5.756 7.045 1.00 9.84 N ATOM 129 CA LEU A 8 -8.918 -5.861 8.084 1.00 14.15 C ATOM 130 C LEU A 8 -9.925 -6.967 7.726 1.00 17.37 C ATOM 131 O LEU A 8 -11.129 -6.956 8.096 1.00 17.01 O ATOM 132 CB LEU A 8 -9.598 -4.529 8.377 1.00 16.63 C ATOM 133 CG LEU A 8 -8.619 -3.436 8.709 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.050 -1.965 8.569 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.108 -3.725 10.115 1.00 18.59 C ATOM 0 H LEU A 8 -8.160 -5.077 6.323 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.418 -6.139 9.012 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.190 -4.230 7.512 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.291 -4.655 9.209 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.859 -3.486 7.929 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.221 -1.315 8.849 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.334 -1.766 7.536 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.900 -1.771 9.223 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.391 -2.958 10.406 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.945 -3.724 10.814 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.623 -4.701 10.132 1.00 18.59 H new ATOM 147 N THR A 9 -9.610 -7.925 6.921 1.00 18.33 N ATOM 148 CA THR A 9 -10.350 -9.121 6.650 1.00 19.24 C ATOM 149 C THR A 9 -9.618 -10.281 7.341 1.00 19.48 C ATOM 150 O THR A 9 -9.985 -11.433 7.357 1.00 23.14 O ATOM 151 CB THR A 9 -10.737 -9.454 5.183 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.541 -9.751 4.460 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.360 -8.166 4.593 1.00 19.70 C ATOM 0 H THR A 9 -8.745 -7.891 6.382 1.00 18.33 H new ATOM 0 HA THR A 9 -11.345 -8.941 7.058 1.00 19.24 H new ATOM 0 HB THR A 9 -11.425 -10.298 5.125 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.855 -9.085 4.675 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.652 -8.344 3.558 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.239 -7.887 5.175 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.629 -7.358 4.630 1.00 19.70 H new ATOM 161 N GLY A 10 -8.488 -9.910 8.101 1.00 19.43 N ATOM 162 CA GLY A 10 -7.650 -10.936 8.839 1.00 18.74 C ATOM 163 C GLY A 10 -6.588 -11.521 7.971 1.00 17.62 C ATOM 164 O GLY A 10 -5.965 -12.523 8.346 1.00 19.74 O ATOM 0 H GLY A 10 -8.163 -8.949 8.205 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.190 -10.469 9.710 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.295 -11.733 9.209 1.00 18.74 H new ATOM 168 N LYS A 11 -6.350 -10.936 6.795 1.00 13.56 N ATOM 169 CA LYS A 11 -5.544 -11.544 5.804 1.00 11.91 C ATOM 170 C LYS A 11 -4.208 -10.828 5.622 1.00 10.18 C ATOM 171 O LYS A 11 -3.964 -9.727 6.176 1.00 9.10 O ATOM 172 CB LYS A 11 -6.362 -11.590 4.565 1.00 13.43 C ATOM 173 CG LYS A 11 -5.790 -12.328 3.349 1.00 16.69 C ATOM 174 CD LYS A 11 -6.796 -12.256 2.122 1.00 17.92 C ATOM 175 CE LYS A 11 -6.303 -13.106 0.936 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.302 -13.016 -0.137 1.00 21.93 N ATOM 0 H LYS A 11 -6.724 -10.025 6.529 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.259 -12.554 6.098 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.319 -12.049 4.814 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.570 -10.563 4.264 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.834 -11.888 3.067 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.598 -13.369 3.607 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.780 -12.604 2.436 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.911 -11.219 1.805 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.335 -12.746 0.586 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.166 -14.143 1.242 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.160 -13.796 -0.810 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.256 -13.080 0.271 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.198 -12.108 -0.633 1.00 21.93 H new ATOM 190 N THR A 12 -3.299 -11.492 4.904 1.00 9.63 N ATOM 191 CA THR A 12 -2.013 -10.877 4.584 1.00 9.85 C ATOM 192 C THR A 12 -1.685 -11.058 3.119 1.00 11.66 C ATOM 193 O THR A 12 -1.528 -12.210 2.665 1.00 12.33 O ATOM 194 CB THR A 12 -0.870 -11.383 5.462 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.195 -11.225 6.828 1.00 10.91 O ATOM 196 CG2 THR A 12 0.402 -10.539 5.170 1.00 9.63 C ATOM 0 H THR A 12 -3.427 -12.436 4.540 1.00 9.63 H new ATOM 0 HA THR A 12 -2.117 -9.813 4.798 1.00 9.85 H new ATOM 0 HB THR A 12 -0.699 -12.437 5.244 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.976 -10.640 6.913 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.224 -10.893 5.792 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.673 -10.641 4.119 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.203 -9.491 5.394 1.00 9.63 H new ATOM 204 N ILE A 13 -1.599 -9.960 2.296 1.00 10.42 N ATOM 205 CA ILE A 13 -1.482 -10.084 0.877 1.00 11.84 C ATOM 206 C ILE A 13 -0.075 -9.637 0.523 1.00 10.55 C ATOM 207 O ILE A 13 0.522 -8.730 1.103 1.00 11.92 O ATOM 208 CB ILE A 13 -2.520 -9.372 0.049 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.544 -7.844 0.405 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.923 -10.037 0.232 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.681 -7.066 -0.259 1.00 16.46 C ATOM 0 H ILE A 13 -1.612 -8.997 2.632 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.672 -11.126 0.621 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.256 -9.461 -1.005 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.627 -7.735 1.486 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.593 -7.399 0.112 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.658 -9.508 -0.374 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.875 -11.079 -0.083 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.215 -9.988 1.281 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.627 -6.019 0.038 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.589 -7.141 -1.343 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.638 -7.483 0.054 1.00 16.46 H new ATOM 223 N THR A 14 0.490 -10.316 -0.531 1.00 9.39 N ATOM 224 CA THR A 14 1.980 -10.325 -0.790 1.00 9.63 C ATOM 225 C THR A 14 2.294 -9.695 -2.153 1.00 11.20 C ATOM 226 O THR A 14 1.767 -10.075 -3.189 1.00 11.63 O ATOM 227 CB THR A 14 2.457 -11.758 -0.862 1.00 10.38 C ATOM 228 OG1 THR A 14 1.833 -12.460 0.233 1.00 16.30 O ATOM 229 CG2 THR A 14 3.995 -11.806 -0.806 1.00 11.66 C ATOM 0 H THR A 14 -0.051 -10.856 -1.206 1.00 9.39 H new ATOM 0 HA THR A 14 2.467 -9.769 0.011 1.00 9.63 H new ATOM 0 HB THR A 14 2.178 -12.237 -1.801 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.400 -12.394 1.029 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.329 -12.842 -0.858 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.407 -11.249 -1.647 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.339 -11.361 0.128 1.00 11.66 H new ATOM 237 N LEU A 15 3.175 -8.706 -2.124 1.00 8.29 N ATOM 238 CA LEU A 15 3.470 -7.976 -3.374 1.00 9.03 C ATOM 239 C LEU A 15 4.922 -7.941 -3.793 1.00 8.59 C ATOM 240 O LEU A 15 5.843 -7.699 -3.027 1.00 7.79 O ATOM 241 CB LEU A 15 3.077 -6.501 -3.267 1.00 11.08 C ATOM 242 CG LEU A 15 1.669 -6.173 -2.744 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.391 -4.624 -2.718 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.491 -6.721 -3.582 1.00 15.27 C ATOM 0 H LEU A 15 3.683 -8.392 -1.297 1.00 8.29 H new ATOM 0 HA LEU A 15 2.893 -8.541 -4.106 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.800 -6.008 -2.617 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.180 -6.054 -4.256 1.00 11.08 H new ATOM 0 HG LEU A 15 1.695 -6.645 -1.762 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.385 -4.441 -2.341 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.116 -4.135 -2.067 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.480 -4.221 -3.727 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.452 -6.429 -3.119 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.542 -6.313 -4.591 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.551 -7.808 -3.627 1.00 15.27 H new ATOM 256 N GLU A 16 5.191 -8.190 -5.057 1.00 11.04 N ATOM 257 CA GLU A 16 6.480 -8.108 -5.688 1.00 11.50 C ATOM 258 C GLU A 16 6.730 -6.643 -6.076 1.00 10.13 C ATOM 259 O GLU A 16 5.975 -6.074 -6.860 1.00 9.83 O ATOM 260 CB GLU A 16 6.483 -8.886 -6.979 1.00 17.22 C ATOM 261 CG GLU A 16 7.636 -8.687 -8.060 1.00 23.33 C ATOM 262 CD GLU A 16 7.411 -9.660 -9.180 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.633 -10.857 -8.949 1.00 28.86 O ATOM 264 OE2 GLU A 16 6.847 -9.272 -10.212 1.00 28.90 O ATOM 0 H GLU A 16 4.461 -8.474 -5.710 1.00 11.04 H new ATOM 0 HA GLU A 16 7.231 -8.498 -5.001 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.475 -9.943 -6.713 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.538 -8.676 -7.479 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.628 -7.665 -8.439 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.613 -8.851 -7.606 1.00 23.33 H new ATOM 271 N VAL A 17 7.736 -5.890 -5.585 1.00 8.99 N ATOM 272 CA VAL A 17 7.941 -4.494 -5.840 1.00 8.85 C ATOM 273 C VAL A 17 9.473 -4.177 -5.801 1.00 8.04 C ATOM 274 O VAL A 17 10.218 -4.785 -5.012 1.00 8.99 O ATOM 275 CB VAL A 17 7.451 -3.642 -4.679 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.930 -3.764 -4.471 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.108 -3.862 -3.301 1.00 10.54 C ATOM 0 H VAL A 17 8.450 -6.282 -4.972 1.00 8.99 H new ATOM 0 HA VAL A 17 7.438 -4.288 -6.785 1.00 8.85 H new ATOM 0 HB VAL A 17 7.755 -2.651 -5.015 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.626 -3.138 -3.632 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.412 -3.438 -5.373 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.674 -4.802 -4.261 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.659 -3.187 -2.572 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.952 -4.893 -2.984 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.177 -3.661 -3.371 1.00 10.54 H new ATOM 287 N GLU A 18 10.008 -3.318 -6.638 1.00 7.29 N ATOM 288 CA GLU A 18 11.342 -2.780 -6.399 1.00 7.08 C ATOM 289 C GLU A 18 11.221 -1.609 -5.502 1.00 6.45 C ATOM 290 O GLU A 18 10.163 -0.967 -5.469 1.00 5.28 O ATOM 291 CB GLU A 18 12.173 -2.542 -7.664 1.00 10.28 C ATOM 292 CG GLU A 18 11.714 -1.376 -8.619 1.00 12.65 C ATOM 293 CD GLU A 18 12.493 -1.386 -9.915 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.732 -1.005 -9.949 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.923 -1.945 -10.937 1.00 14.33 O ATOM 0 H GLU A 18 9.552 -2.975 -7.484 1.00 7.29 H new ATOM 0 HA GLU A 18 11.939 -3.540 -5.895 1.00 7.08 H new ATOM 0 HB2 GLU A 18 13.201 -2.345 -7.360 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.183 -3.467 -8.241 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.650 -1.475 -8.832 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.851 -0.418 -8.118 1.00 12.65 H new ATOM 302 N PRO A 19 12.233 -1.243 -4.648 1.00 7.24 N ATOM 303 CA PRO A 19 12.285 -0.094 -3.833 1.00 7.07 C ATOM 304 C PRO A 19 12.025 1.224 -4.548 1.00 6.65 C ATOM 305 O PRO A 19 11.703 2.207 -3.897 1.00 6.37 O ATOM 306 CB PRO A 19 13.681 -0.027 -3.230 1.00 7.61 C ATOM 307 CG PRO A 19 14.144 -1.520 -3.141 1.00 8.16 C ATOM 308 CD PRO A 19 13.405 -2.055 -4.374 1.00 7.49 C ATOM 0 HA PRO A 19 11.486 -0.201 -3.099 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.355 0.561 -3.854 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.666 0.443 -2.247 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.226 -1.633 -3.213 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.833 -2.006 -2.216 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.071 -2.049 -5.237 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.108 -3.091 -4.208 1.00 7.49 H new ATOM 316 N SER A 20 12.223 1.256 -5.894 1.00 6.80 N ATOM 317 CA SER A 20 11.924 2.407 -6.745 1.00 6.28 C ATOM 318 C SER A 20 10.503 2.361 -7.302 1.00 8.45 C ATOM 319 O SER A 20 10.157 3.304 -7.997 1.00 7.26 O ATOM 320 CB SER A 20 12.848 2.629 -7.939 1.00 8.57 C ATOM 321 OG SER A 20 14.282 2.790 -7.621 1.00 11.13 O ATOM 0 H SER A 20 12.601 0.463 -6.412 1.00 6.80 H new ATOM 0 HA SER A 20 12.072 3.233 -6.050 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.739 1.785 -8.621 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.512 3.517 -8.474 1.00 8.57 H new ATOM 0 HG SER A 20 14.788 2.925 -8.450 1.00 11.13 H new ATOM 327 N ASP A 21 9.632 1.318 -6.958 1.00 7.50 N ATOM 328 CA ASP A 21 8.211 1.385 -7.220 1.00 7.70 C ATOM 329 C ASP A 21 7.485 2.302 -6.314 1.00 7.08 C ATOM 330 O ASP A 21 7.907 2.540 -5.178 1.00 8.11 O ATOM 331 CB ASP A 21 7.748 -0.073 -7.218 1.00 11.00 C ATOM 332 CG ASP A 21 8.185 -0.814 -8.491 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.385 -0.181 -9.598 1.00 14.36 O ATOM 334 OD2 ASP A 21 8.260 -2.095 -8.461 1.00 18.03 O ATOM 0 H ASP A 21 9.934 0.454 -6.507 1.00 7.50 H new ATOM 0 HA ASP A 21 7.982 1.844 -8.182 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.154 -0.582 -6.344 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.662 -0.109 -7.131 1.00 11.00 H new ATOM 339 N THR A 22 6.352 2.944 -6.784 1.00 5.37 N ATOM 340 CA THR A 22 5.612 3.983 -6.109 1.00 6.01 C ATOM 341 C THR A 22 4.343 3.396 -5.485 1.00 8.01 C ATOM 342 O THR A 22 3.876 2.275 -5.757 1.00 8.11 O ATOM 343 CB THR A 22 5.189 5.152 -7.075 1.00 8.92 C ATOM 344 OG1 THR A 22 4.269 4.748 -8.100 1.00 10.22 O ATOM 345 CG2 THR A 22 6.331 5.798 -7.884 1.00 9.65 C ATOM 0 H THR A 22 5.945 2.710 -7.689 1.00 5.37 H new ATOM 0 HA THR A 22 6.274 4.392 -5.346 1.00 6.01 H new ATOM 0 HB THR A 22 4.764 5.850 -6.354 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.046 5.519 -8.662 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.927 6.590 -8.515 1.00 9.65 H new ATOM 0 HG22 THR A 22 7.068 6.219 -7.200 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.806 5.042 -8.510 1.00 9.65 H new ATOM 353 N ILE A 23 3.807 4.197 -4.519 1.00 8.32 N ATOM 354 CA ILE A 23 2.586 3.850 -3.811 1.00 9.92 C ATOM 355 C ILE A 23 1.348 3.771 -4.699 1.00 10.01 C ATOM 356 O ILE A 23 0.489 2.939 -4.467 1.00 8.71 O ATOM 357 CB ILE A 23 2.414 4.734 -2.627 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.589 4.622 -1.579 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.114 4.522 -1.886 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.223 3.191 -1.294 1.00 12.30 C ATOM 0 H ILE A 23 4.219 5.084 -4.229 1.00 8.32 H new ATOM 0 HA ILE A 23 2.700 2.827 -3.453 1.00 9.92 H new ATOM 0 HB ILE A 23 2.414 5.730 -3.070 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.392 5.279 -1.911 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.225 5.017 -0.631 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.064 5.203 -1.037 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.277 4.716 -2.557 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.062 3.493 -1.529 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.016 3.286 -0.552 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.451 2.520 -0.917 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.637 2.786 -2.217 1.00 12.30 H new ATOM 372 N GLU A 24 1.203 4.599 -5.774 1.00 9.54 N ATOM 373 CA GLU A 24 0.211 4.370 -6.771 1.00 11.81 C ATOM 374 C GLU A 24 0.165 2.977 -7.476 1.00 11.14 C ATOM 375 O GLU A 24 -0.820 2.229 -7.523 1.00 10.62 O ATOM 376 CB GLU A 24 0.324 5.512 -7.826 1.00 19.24 C ATOM 377 CG GLU A 24 -0.759 5.533 -8.944 1.00 27.76 C ATOM 378 CD GLU A 24 -2.064 5.831 -8.298 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.232 6.862 -7.549 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.987 5.092 -8.660 1.00 36.51 O ATOM 0 H GLU A 24 1.781 5.423 -5.938 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.732 4.368 -6.224 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.291 6.467 -7.301 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.303 5.443 -8.300 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.521 6.288 -9.694 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -0.797 4.573 -9.459 1.00 27.76 H new ATOM 387 N ASN A 25 1.400 2.481 -7.810 1.00 9.43 N ATOM 388 CA ASN A 25 1.792 1.221 -8.351 1.00 10.96 C ATOM 389 C ASN A 25 1.485 0.063 -7.386 1.00 9.68 C ATOM 390 O ASN A 25 1.012 -0.940 -7.874 1.00 9.33 O ATOM 391 CB ASN A 25 3.296 1.203 -8.681 1.00 16.78 C ATOM 392 CG ASN A 25 3.845 0.195 -9.683 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.590 -0.726 -9.332 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.350 0.302 -10.950 1.00 24.70 N ATOM 0 H ASN A 25 2.222 3.068 -7.670 1.00 9.43 H new ATOM 0 HA ASN A 25 1.213 1.084 -9.264 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.560 2.197 -9.043 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.832 1.053 -7.744 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.592 -0.396 -11.653 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.738 1.080 -11.194 1.00 24.70 H new ATOM 401 N VAL A 26 1.811 0.151 -6.056 1.00 6.52 N ATOM 402 CA VAL A 26 1.476 -0.818 -5.007 1.00 5.53 C ATOM 403 C VAL A 26 -0.038 -1.092 -4.886 1.00 4.42 C ATOM 404 O VAL A 26 -0.452 -2.242 -4.876 1.00 3.40 O ATOM 405 CB VAL A 26 2.087 -0.401 -3.666 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.419 -1.016 -2.444 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.555 -0.796 -3.647 1.00 8.12 C ATOM 0 H VAL A 26 2.339 0.943 -5.690 1.00 6.52 H new ATOM 0 HA VAL A 26 1.920 -1.767 -5.307 1.00 5.53 H new ATOM 0 HB VAL A 26 1.940 0.677 -3.596 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.918 -0.664 -1.541 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.370 -0.722 -2.417 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.491 -2.102 -2.498 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.998 -0.503 -2.695 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.643 -1.875 -3.771 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.078 -0.293 -4.461 1.00 8.12 H new ATOM 417 N LYS A 27 -0.877 -0.038 -5.008 1.00 2.64 N ATOM 418 CA LYS A 27 -2.269 -0.142 -4.689 1.00 4.14 C ATOM 419 C LYS A 27 -3.017 -0.675 -5.965 1.00 5.58 C ATOM 420 O LYS A 27 -4.049 -1.327 -5.840 1.00 4.11 O ATOM 421 CB LYS A 27 -2.882 1.217 -4.151 1.00 3.97 C ATOM 422 CG LYS A 27 -2.419 1.672 -2.789 1.00 7.45 C ATOM 423 CD LYS A 27 -3.044 3.039 -2.387 1.00 9.02 C ATOM 424 CE LYS A 27 -2.698 4.245 -3.275 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.543 5.424 -2.875 1.00 15.47 N ATOM 0 H LYS A 27 -0.587 0.886 -5.328 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.399 -0.843 -3.865 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.652 2.003 -4.870 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.967 1.116 -4.126 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.684 0.920 -2.046 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.332 1.755 -2.785 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.128 2.926 -2.374 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.735 3.268 -1.367 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.641 4.492 -3.175 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.871 4.000 -4.323 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.126 6.296 -3.258 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.505 5.306 -3.252 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.583 5.486 -1.838 1.00 15.47 H new ATOM 439 N ALA A 28 -2.403 -0.568 -7.146 1.00 6.61 N ATOM 440 CA ALA A 28 -2.929 -1.191 -8.361 1.00 7.74 C ATOM 441 C ALA A 28 -2.781 -2.754 -8.278 1.00 9.17 C ATOM 442 O ALA A 28 -3.656 -3.568 -8.622 1.00 11.45 O ATOM 443 CB ALA A 28 -2.107 -0.705 -9.568 1.00 7.68 C ATOM 0 H ALA A 28 -1.535 -0.051 -7.286 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.980 -0.922 -8.466 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.492 -1.164 -10.479 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.184 0.379 -9.648 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.062 -0.986 -9.434 1.00 7.68 H new ATOM 449 N LYS A 29 -1.622 -3.216 -7.752 1.00 8.96 N ATOM 450 CA LYS A 29 -1.397 -4.602 -7.274 1.00 7.90 C ATOM 451 C LYS A 29 -2.345 -5.116 -6.183 1.00 6.92 C ATOM 452 O LYS A 29 -2.927 -6.187 -6.221 1.00 6.87 O ATOM 453 CB LYS A 29 0.111 -4.942 -6.864 1.00 10.28 C ATOM 454 CG LYS A 29 1.080 -4.356 -7.797 1.00 14.94 C ATOM 455 CD LYS A 29 2.528 -4.661 -7.473 1.00 19.69 C ATOM 456 CE LYS A 29 3.500 -3.547 -7.967 1.00 22.63 C ATOM 457 NZ LYS A 29 3.280 -3.150 -9.334 1.00 24.98 N ATOM 0 H LYS A 29 -0.799 -2.623 -7.646 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.642 -5.148 -8.185 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.306 -4.570 -5.858 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.244 -6.023 -6.835 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.862 -4.717 -8.802 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.944 -3.275 -7.811 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.638 -4.782 -6.395 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.807 -5.610 -7.930 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.395 -2.674 -7.323 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.526 -3.899 -7.861 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.915 -2.362 -9.573 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.474 -3.954 -9.965 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.292 -2.847 -9.453 1.00 24.98 H new ATOM 471 N ILE A 30 -2.600 -4.288 -5.186 1.00 4.57 N ATOM 472 CA ILE A 30 -3.670 -4.604 -4.204 1.00 5.58 C ATOM 473 C ILE A 30 -5.066 -4.728 -4.809 1.00 7.26 C ATOM 474 O ILE A 30 -5.937 -5.406 -4.319 1.00 9.46 O ATOM 475 CB ILE A 30 -3.583 -3.587 -3.080 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.315 -3.738 -2.279 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.761 -3.786 -2.098 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.020 -2.553 -1.265 1.00 2.00 C ATOM 0 H ILE A 30 -2.107 -3.411 -5.020 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.498 -5.605 -3.808 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.607 -2.602 -3.547 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.365 -4.672 -1.719 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.475 -3.824 -2.968 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.692 -3.053 -1.294 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.704 -3.655 -2.629 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.718 -4.791 -1.678 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.088 -2.751 -0.735 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.933 -1.616 -1.816 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.836 -2.477 -0.547 1.00 2.00 H new ATOM 490 N GLN A 31 -5.398 -3.862 -5.809 1.00 7.06 N ATOM 491 CA GLN A 31 -6.610 -3.961 -6.610 1.00 8.67 C ATOM 492 C GLN A 31 -6.713 -5.247 -7.380 1.00 10.90 C ATOM 493 O GLN A 31 -7.807 -5.822 -7.570 1.00 9.63 O ATOM 494 CB GLN A 31 -6.670 -2.753 -7.585 1.00 9.12 C ATOM 495 CG GLN A 31 -8.125 -2.615 -8.255 1.00 10.76 C ATOM 496 CD GLN A 31 -8.005 -1.580 -9.409 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.957 -1.182 -9.921 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.221 -1.215 -9.928 1.00 14.76 N ATOM 0 H GLN A 31 -4.809 -3.071 -6.069 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.455 -3.949 -5.922 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.426 -1.837 -7.047 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.918 -2.875 -8.365 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.466 -3.578 -8.636 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.858 -2.286 -7.518 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.082 -1.551 -9.496 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.265 -0.608 -10.746 1.00 14.76 H new ATOM 507 N ASP A 32 -5.554 -5.722 -7.861 1.00 10.93 N ATOM 508 CA ASP A 32 -5.433 -6.944 -8.656 1.00 14.01 C ATOM 509 C ASP A 32 -5.767 -8.197 -7.879 1.00 14.04 C ATOM 510 O ASP A 32 -6.375 -9.185 -8.331 1.00 13.39 O ATOM 511 CB ASP A 32 -4.042 -7.015 -9.332 1.00 18.01 C ATOM 512 CG ASP A 32 -3.838 -8.045 -10.340 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.688 -8.201 -11.277 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.815 -8.761 -10.283 1.00 26.29 O ATOM 0 H ASP A 32 -4.661 -5.256 -7.703 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.186 -6.894 -9.442 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.842 -6.048 -9.794 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.295 -7.156 -8.551 1.00 18.01 H new ATOM 519 N LYS A 33 -5.400 -8.197 -6.614 1.00 14.22 N ATOM 520 CA LYS A 33 -5.643 -9.255 -5.646 1.00 14.00 C ATOM 521 C LYS A 33 -7.040 -9.024 -4.952 1.00 12.37 C ATOM 522 O LYS A 33 -7.944 -9.869 -5.005 1.00 12.17 O ATOM 523 CB LYS A 33 -4.526 -9.175 -4.559 1.00 18.62 C ATOM 524 CG LYS A 33 -3.153 -9.482 -5.211 1.00 24.00 C ATOM 525 CD LYS A 33 -2.062 -10.021 -4.297 1.00 27.61 C ATOM 526 CE LYS A 33 -0.775 -10.533 -4.885 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.091 -11.627 -5.817 1.00 30.06 N ATOM 0 H LYS A 33 -4.893 -7.412 -6.206 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.640 -10.226 -6.141 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.513 -8.183 -4.107 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.729 -9.887 -3.759 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.312 -10.204 -6.012 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.785 -8.567 -5.675 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.805 -9.227 -3.595 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.498 -10.833 -3.715 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.251 -9.731 -5.405 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.112 -10.887 -4.096 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.218 -12.136 -6.063 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.760 -12.284 -5.367 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.519 -11.235 -6.680 1.00 30.06 H new ATOM 541 N GLU A 34 -7.270 -7.843 -4.327 1.00 10.11 N ATOM 542 CA GLU A 34 -8.365 -7.640 -3.356 1.00 10.07 C ATOM 543 C GLU A 34 -9.445 -6.634 -3.814 1.00 9.32 C ATOM 544 O GLU A 34 -10.383 -6.367 -3.065 1.00 11.61 O ATOM 545 CB GLU A 34 -7.866 -7.295 -1.998 1.00 14.77 C ATOM 546 CG GLU A 34 -7.000 -8.448 -1.313 1.00 18.75 C ATOM 547 CD GLU A 34 -7.794 -9.747 -1.198 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.013 -9.782 -0.908 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.160 -10.767 -1.514 1.00 25.19 O ATOM 0 H GLU A 34 -6.702 -7.010 -4.483 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.857 -8.611 -3.303 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.261 -6.390 -2.063 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.717 -7.064 -1.357 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.097 -8.622 -1.897 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.681 -8.126 -0.322 1.00 18.75 H new ATOM 556 N GLY A 35 -9.392 -6.164 -5.082 1.00 7.22 N ATOM 557 CA GLY A 35 -10.588 -5.791 -5.825 1.00 6.29 C ATOM 558 C GLY A 35 -11.050 -4.393 -5.628 1.00 6.93 C ATOM 559 O GLY A 35 -11.989 -3.981 -6.352 1.00 7.41 O ATOM 0 H GLY A 35 -8.523 -6.039 -5.602 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.399 -5.947 -6.887 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.396 -6.466 -5.543 1.00 6.29 H new ATOM 563 N ILE A 36 -10.402 -3.621 -4.680 1.00 5.86 N ATOM 564 CA ILE A 36 -10.819 -2.261 -4.356 1.00 6.07 C ATOM 565 C ILE A 36 -10.019 -1.229 -5.200 1.00 6.36 C ATOM 566 O ILE A 36 -8.834 -1.319 -5.353 1.00 6.18 O ATOM 567 CB ILE A 36 -10.591 -2.011 -2.869 1.00 7.47 C ATOM 568 CG1 ILE A 36 -11.442 -3.050 -2.107 1.00 8.52 C ATOM 569 CG2 ILE A 36 -11.067 -0.510 -2.503 1.00 7.36 C ATOM 570 CD1 ILE A 36 -11.495 -2.826 -0.592 1.00 9.49 C ATOM 0 H ILE A 36 -9.595 -3.945 -4.146 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.877 -2.145 -4.590 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.539 -2.108 -2.599 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -12.458 -3.032 -2.502 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -11.042 -4.045 -2.303 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.906 -0.326 -1.441 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.490 0.207 -3.087 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -12.126 -0.398 -2.734 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -12.112 -3.598 -0.131 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -10.486 -2.875 -0.181 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -11.924 -1.846 -0.384 1.00 9.49 H new ATOM 582 N PRO A 37 -10.586 -0.220 -5.843 1.00 8.65 N ATOM 583 CA PRO A 37 -9.783 0.791 -6.545 1.00 9.18 C ATOM 584 C PRO A 37 -8.591 1.434 -5.855 1.00 9.85 C ATOM 585 O PRO A 37 -8.738 1.720 -4.680 1.00 8.51 O ATOM 586 CB PRO A 37 -10.793 1.846 -6.985 1.00 11.42 C ATOM 587 CG PRO A 37 -12.035 1.060 -7.155 1.00 9.27 C ATOM 588 CD PRO A 37 -12.079 0.111 -5.938 1.00 8.33 C ATOM 0 HA PRO A 37 -9.258 0.263 -7.341 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.910 2.631 -6.237 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.492 2.332 -7.913 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.911 1.708 -7.182 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.023 0.501 -8.091 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.462 0.595 -5.039 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.696 -0.770 -6.113 1.00 8.33 H new ATOM 596 N PRO A 38 -7.467 1.767 -6.413 1.00 8.71 N ATOM 597 CA PRO A 38 -6.300 2.339 -5.753 1.00 9.08 C ATOM 598 C PRO A 38 -6.645 3.728 -5.196 1.00 9.28 C ATOM 599 O PRO A 38 -5.884 4.149 -4.331 1.00 6.50 O ATOM 600 CB PRO A 38 -5.176 2.407 -6.765 1.00 10.31 C ATOM 601 CG PRO A 38 -5.984 2.375 -8.037 1.00 10.81 C ATOM 602 CD PRO A 38 -7.164 1.499 -7.806 1.00 12.00 C ATOM 0 HA PRO A 38 -5.986 1.721 -4.912 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -4.581 3.315 -6.670 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.488 1.565 -6.684 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.303 3.380 -8.312 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.382 1.995 -8.862 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.997 1.754 -8.462 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.933 0.448 -7.979 1.00 12.00 H new ATOM 610 N ASP A 39 -7.634 4.515 -5.727 1.00 11.20 N ATOM 611 CA ASP A 39 -8.062 5.742 -5.106 1.00 14.96 C ATOM 612 C ASP A 39 -8.732 5.458 -3.750 1.00 13.99 C ATOM 613 O ASP A 39 -8.398 6.117 -2.780 1.00 13.75 O ATOM 614 CB ASP A 39 -9.054 6.567 -5.978 1.00 24.16 C ATOM 615 CG ASP A 39 -9.375 7.891 -5.358 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.436 8.639 -4.972 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.594 8.230 -5.194 1.00 35.55 O ATOM 0 H ASP A 39 -8.131 4.290 -6.589 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.156 6.334 -4.977 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -8.624 6.724 -6.967 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.974 5.999 -6.117 1.00 24.16 H new ATOM 622 N GLN A 40 -9.600 4.436 -3.726 1.00 11.60 N ATOM 623 CA GLN A 40 -10.392 4.056 -2.518 1.00 10.76 C ATOM 624 C GLN A 40 -9.595 3.372 -1.448 1.00 8.01 C ATOM 625 O GLN A 40 -10.054 3.244 -0.364 1.00 8.96 O ATOM 626 CB GLN A 40 -11.503 3.078 -3.036 1.00 11.14 C ATOM 627 CG GLN A 40 -12.699 3.699 -3.774 1.00 14.85 C ATOM 628 CD GLN A 40 -13.520 4.782 -3.047 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.314 5.974 -3.251 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.389 4.401 -2.196 1.00 18.16 N ATOM 0 H GLN A 40 -9.782 3.843 -4.535 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.780 4.962 -2.051 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.033 2.356 -3.703 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.886 2.520 -2.182 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.329 4.130 -4.704 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.379 2.891 -4.045 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.547 3.406 -2.039 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.926 5.092 -1.672 1.00 18.16 H new ATOM 639 N GLN A 41 -8.363 2.854 -1.789 1.00 6.52 N ATOM 640 CA GLN A 41 -7.487 2.391 -0.746 1.00 3.87 C ATOM 641 C GLN A 41 -6.576 3.482 -0.269 1.00 4.79 C ATOM 642 O GLN A 41 -6.055 4.305 -1.038 1.00 6.34 O ATOM 643 CB GLN A 41 -6.566 1.278 -1.305 1.00 4.20 C ATOM 644 CG GLN A 41 -7.098 -0.048 -1.782 1.00 3.20 C ATOM 645 CD GLN A 41 -5.907 -0.614 -2.598 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.819 -0.717 -2.054 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.120 -0.942 -3.918 1.00 7.13 N ATOM 0 H GLN A 41 -8.003 2.765 -2.739 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.118 2.039 0.070 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.021 1.715 -2.142 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.834 1.059 -0.528 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.367 -0.700 -0.951 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.991 0.070 -2.396 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.049 -0.838 -4.326 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.349 -1.289 -4.488 1.00 7.13 H new ATOM 656 N ARG A 42 -6.199 3.345 0.998 1.00 5.73 N ATOM 657 CA ARG A 42 -5.084 4.112 1.547 1.00 6.97 C ATOM 658 C ARG A 42 -4.197 3.111 2.222 1.00 7.15 C ATOM 659 O ARG A 42 -4.514 1.914 2.436 1.00 7.33 O ATOM 660 CB ARG A 42 -5.527 5.219 2.577 1.00 13.23 C ATOM 661 CG ARG A 42 -5.888 6.523 1.887 1.00 21.27 C ATOM 662 CD ARG A 42 -4.663 7.393 1.494 1.00 26.14 C ATOM 663 NE ARG A 42 -5.209 8.621 0.769 1.00 32.26 N ATOM 664 CZ ARG A 42 -5.472 9.779 1.407 1.00 34.32 C ATOM 665 NH1 ARG A 42 -5.516 9.893 2.744 1.00 35.30 N ATOM 666 NH2 ARG A 42 -5.778 10.857 0.721 1.00 36.39 N ATOM 0 H ARG A 42 -6.646 2.713 1.662 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.585 4.653 0.743 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.384 4.861 3.148 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.721 5.396 3.289 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.464 6.299 0.989 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.536 7.103 2.545 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -4.097 7.686 2.378 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -3.983 6.835 0.851 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.381 8.563 -0.235 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -5.345 9.077 3.331 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -5.720 10.796 3.172 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.817 10.819 -0.298 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -5.976 11.732 1.207 1.00 36.39 H new ATOM 680 N LEU A 43 -2.985 3.489 2.666 1.00 4.65 N ATOM 681 CA LEU A 43 -1.922 2.607 3.038 1.00 3.51 C ATOM 682 C LEU A 43 -1.181 3.309 4.200 1.00 5.56 C ATOM 683 O LEU A 43 -0.789 4.487 4.125 1.00 4.19 O ATOM 684 CB LEU A 43 -1.106 2.276 1.711 1.00 3.74 C ATOM 685 CG LEU A 43 -0.060 1.132 1.880 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.618 -0.268 2.049 1.00 9.55 C ATOM 687 CD2 LEU A 43 1.022 1.236 0.742 1.00 6.41 C ATOM 0 H LEU A 43 -2.732 4.472 2.772 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.204 1.628 3.426 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.808 2.000 0.924 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.593 3.178 1.378 1.00 3.74 H new ATOM 0 HG LEU A 43 0.412 1.298 2.848 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.203 -0.976 2.157 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.248 -0.304 2.938 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.211 -0.531 1.173 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.753 0.436 0.861 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.538 1.144 -0.230 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.526 2.200 0.806 1.00 6.41 H new ATOM 699 N ILE A 44 -0.871 2.582 5.289 1.00 4.58 N ATOM 700 CA ILE A 44 -0.168 3.016 6.496 1.00 5.55 C ATOM 701 C ILE A 44 1.047 2.189 6.641 1.00 5.46 C ATOM 702 O ILE A 44 1.042 0.969 6.514 1.00 6.04 O ATOM 703 CB ILE A 44 -1.078 2.866 7.739 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.245 3.900 7.496 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.315 3.139 9.068 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.303 3.982 8.647 1.00 13.90 C ATOM 0 H ILE A 44 -1.130 1.597 5.345 1.00 4.58 H new ATOM 0 HA ILE A 44 0.103 4.068 6.412 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.450 1.848 7.852 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.810 4.889 7.351 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.757 3.637 6.570 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.997 3.021 9.910 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.509 2.432 9.166 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.078 4.155 9.059 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.064 4.718 8.390 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.772 3.007 8.781 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.811 4.278 9.573 1.00 13.90 H new ATOM 718 N PHE A 45 2.141 2.900 6.903 1.00 6.75 N ATOM 719 CA PHE A 45 3.393 2.343 7.361 1.00 4.70 C ATOM 720 C PHE A 45 3.924 3.452 8.308 1.00 6.34 C ATOM 721 O PHE A 45 3.515 4.629 8.132 1.00 5.45 O ATOM 722 CB PHE A 45 4.335 2.023 6.214 1.00 5.51 C ATOM 723 CG PHE A 45 5.744 1.669 6.546 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.022 0.409 7.054 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.798 2.608 6.349 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.302 0.157 7.516 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.100 2.304 6.790 1.00 6.64 C ATOM 728 CZ PHE A 45 8.336 1.035 7.337 1.00 6.84 C ATOM 0 H PHE A 45 2.172 3.914 6.796 1.00 6.75 H new ATOM 0 HA PHE A 45 3.289 1.380 7.861 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.906 1.194 5.650 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.355 2.885 5.547 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.260 -0.355 7.088 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.598 3.551 5.862 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.492 -0.769 8.038 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.896 3.029 6.709 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.339 0.749 7.618 1.00 6.84 H new ATOM 738 N ALA A 46 4.813 3.056 9.273 1.00 6.53 N ATOM 739 CA ALA A 46 5.468 4.019 10.222 1.00 7.15 C ATOM 740 C ALA A 46 4.466 4.887 10.963 1.00 9.00 C ATOM 741 O ALA A 46 4.768 6.015 11.292 1.00 11.15 O ATOM 742 CB ALA A 46 6.481 4.835 9.457 1.00 8.99 C ATOM 0 H ALA A 46 5.091 2.085 9.414 1.00 6.53 H new ATOM 0 HA ALA A 46 5.977 3.454 11.003 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.966 5.540 10.133 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.231 4.172 9.025 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.979 5.383 8.660 1.00 8.99 H new ATOM 748 N GLY A 47 3.247 4.347 11.184 1.00 9.35 N ATOM 749 CA GLY A 47 2.194 4.981 11.891 1.00 11.68 C ATOM 750 C GLY A 47 1.603 6.222 11.218 1.00 11.14 C ATOM 751 O GLY A 47 1.083 7.193 11.834 1.00 13.93 O ATOM 0 H GLY A 47 2.994 3.418 10.847 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.394 4.256 12.044 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.561 5.264 12.878 1.00 11.68 H new ATOM 755 N LYS A 48 1.680 6.220 9.934 1.00 10.47 N ATOM 756 CA LYS A 48 1.203 7.413 9.193 1.00 8.82 C ATOM 757 C LYS A 48 0.747 6.976 7.838 1.00 7.68 C ATOM 758 O LYS A 48 0.955 5.858 7.431 1.00 6.47 O ATOM 759 CB LYS A 48 2.342 8.479 8.985 1.00 9.74 C ATOM 760 CG LYS A 48 3.638 8.139 8.205 1.00 14.14 C ATOM 761 CD LYS A 48 4.704 9.297 8.262 1.00 16.32 C ATOM 762 CE LYS A 48 6.155 8.833 7.845 1.00 20.04 C ATOM 763 NZ LYS A 48 7.093 9.979 7.712 1.00 23.92 N ATOM 0 H LYS A 48 2.046 5.458 9.363 1.00 10.47 H new ATOM 0 HA LYS A 48 0.402 7.867 9.776 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.887 9.335 8.486 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.648 8.813 9.976 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.075 7.228 8.614 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.387 7.933 7.165 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.386 10.106 7.605 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.736 9.702 9.273 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.539 8.135 8.589 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.105 8.295 6.899 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.033 9.628 7.437 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.741 10.633 6.984 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.162 10.478 8.622 1.00 23.92 H new ATOM 777 N GLN A 49 -0.021 7.824 7.127 1.00 8.89 N ATOM 778 CA GLN A 49 -0.408 7.486 5.709 1.00 7.18 C ATOM 779 C GLN A 49 0.691 7.821 4.654 1.00 8.23 C ATOM 780 O GLN A 49 1.511 8.690 4.836 1.00 9.70 O ATOM 781 CB GLN A 49 -1.723 8.089 5.263 1.00 11.67 C ATOM 782 CG GLN A 49 -2.889 7.792 6.282 1.00 15.82 C ATOM 783 CD GLN A 49 -4.115 8.559 5.672 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.771 8.108 4.728 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.481 9.688 6.314 1.00 20.67 N ATOM 0 H GLN A 49 -0.381 8.713 7.474 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.528 6.403 5.749 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.607 9.167 5.150 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.989 7.693 4.283 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.086 6.723 6.366 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.649 8.151 7.283 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.920 10.038 7.091 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.319 10.192 6.023 1.00 20.67 H new ATOM 794 N LEU A 50 0.677 7.027 3.567 1.00 6.51 N ATOM 795 CA LEU A 50 1.694 7.162 2.513 1.00 7.41 C ATOM 796 C LEU A 50 1.196 7.709 1.220 1.00 8.27 C ATOM 797 O LEU A 50 0.083 7.318 0.722 1.00 8.34 O ATOM 798 CB LEU A 50 2.284 5.769 2.117 1.00 7.13 C ATOM 799 CG LEU A 50 2.612 4.880 3.357 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.243 3.546 2.947 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.552 5.494 4.412 1.00 9.11 C ATOM 0 H LEU A 50 -0.016 6.298 3.399 1.00 6.51 H new ATOM 0 HA LEU A 50 2.414 7.846 2.962 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.573 5.246 1.478 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.191 5.916 1.531 1.00 7.13 H new ATOM 0 HG LEU A 50 1.629 4.762 3.814 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.457 2.956 3.838 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.552 2.998 2.306 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.170 3.733 2.405 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.703 4.782 5.223 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.512 5.729 3.952 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.107 6.406 4.809 1.00 9.11 H new ATOM 813 N GLU A 51 1.923 8.689 0.658 1.00 9.43 N ATOM 814 CA GLU A 51 1.468 9.529 -0.482 1.00 11.90 C ATOM 815 C GLU A 51 1.648 8.890 -1.822 1.00 11.49 C ATOM 816 O GLU A 51 2.640 8.232 -2.081 1.00 9.88 O ATOM 817 CB GLU A 51 2.253 10.866 -0.494 1.00 16.56 C ATOM 818 CG GLU A 51 1.845 11.834 -1.595 1.00 26.06 C ATOM 819 CD GLU A 51 2.489 13.251 -1.392 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.714 13.402 -1.528 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.668 14.150 -1.023 1.00 33.44 O ATOM 0 H GLU A 51 2.860 8.930 0.982 1.00 9.43 H new ATOM 0 HA GLU A 51 0.400 9.678 -0.325 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.121 11.357 0.470 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.316 10.647 -0.597 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.147 11.433 -2.562 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.759 11.927 -1.613 1.00 26.06 H new ATOM 828 N ASP A 52 0.549 8.979 -2.623 1.00 12.71 N ATOM 829 CA ASP A 52 0.285 8.207 -3.812 1.00 16.56 C ATOM 830 C ASP A 52 1.396 8.260 -4.823 1.00 15.83 C ATOM 831 O ASP A 52 1.771 7.230 -5.345 1.00 17.21 O ATOM 832 CB ASP A 52 -1.142 8.559 -4.372 1.00 21.05 C ATOM 833 CG ASP A 52 -1.294 9.989 -4.806 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.234 10.972 -4.036 1.00 25.82 O ATOM 835 OD2 ASP A 52 -1.528 10.149 -6.074 1.00 28.37 O ATOM 0 H ASP A 52 -0.203 9.638 -2.420 1.00 12.71 H new ATOM 0 HA ASP A 52 0.265 7.151 -3.541 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.359 7.908 -5.219 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.885 8.342 -3.605 1.00 21.05 H new ATOM 840 N GLY A 53 2.050 9.443 -5.062 1.00 15.00 N ATOM 841 CA GLY A 53 3.113 9.573 -6.049 1.00 11.77 C ATOM 842 C GLY A 53 4.552 9.354 -5.537 1.00 11.10 C ATOM 843 O GLY A 53 5.499 9.574 -6.287 1.00 11.25 O ATOM 0 H GLY A 53 1.839 10.310 -4.568 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.923 8.860 -6.852 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.054 10.570 -6.487 1.00 11.77 H new ATOM 847 N ARG A 54 4.713 8.928 -4.296 1.00 8.53 N ATOM 848 CA ARG A 54 5.887 8.618 -3.593 1.00 9.05 C ATOM 849 C ARG A 54 6.372 7.199 -3.694 1.00 8.96 C ATOM 850 O ARG A 54 5.546 6.331 -3.945 1.00 11.60 O ATOM 851 CB ARG A 54 5.704 8.929 -2.088 1.00 7.97 C ATOM 852 CG ARG A 54 5.655 10.467 -1.836 1.00 9.62 C ATOM 853 CD ARG A 54 6.662 11.254 -2.515 1.00 12.20 C ATOM 854 NE ARG A 54 6.323 12.657 -2.234 1.00 18.23 N ATOM 855 CZ ARG A 54 7.210 13.651 -1.984 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.506 13.376 -2.028 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.700 14.843 -1.718 1.00 23.38 N ATOM 0 H ARG A 54 3.895 8.782 -3.704 1.00 8.53 H new ATOM 0 HA ARG A 54 6.641 9.241 -4.075 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.784 8.469 -1.727 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.524 8.490 -1.520 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.673 10.833 -2.136 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.747 10.643 -0.764 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.660 11.011 -2.151 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.657 11.057 -3.587 1.00 12.20 H new ATOM 0 HE ARG A 54 5.333 12.904 -2.227 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.820 12.430 -2.247 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.190 14.110 -1.843 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.689 14.975 -1.709 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.318 15.630 -1.522 1.00 23.38 H new ATOM 871 N THR A 55 7.653 6.983 -3.388 1.00 9.05 N ATOM 872 CA THR A 55 8.238 5.636 -3.682 1.00 9.03 C ATOM 873 C THR A 55 8.361 4.862 -2.373 1.00 8.15 C ATOM 874 O THR A 55 8.362 5.397 -1.261 1.00 5.91 O ATOM 875 CB THR A 55 9.620 5.672 -4.510 1.00 11.15 C ATOM 876 OG1 THR A 55 10.673 6.237 -3.760 1.00 11.95 O ATOM 877 CG2 THR A 55 9.390 6.494 -5.780 1.00 11.71 C ATOM 0 H THR A 55 8.285 7.662 -2.964 1.00 9.05 H new ATOM 0 HA THR A 55 7.555 5.119 -4.356 1.00 9.03 H new ATOM 0 HB THR A 55 9.912 4.650 -4.751 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.354 5.554 -3.587 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.312 6.534 -6.360 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.606 6.029 -6.377 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.088 7.506 -5.509 1.00 11.71 H new ATOM 885 N LEU A 56 8.492 3.550 -2.518 1.00 6.91 N ATOM 886 CA LEU A 56 8.776 2.664 -1.391 1.00 8.29 C ATOM 887 C LEU A 56 10.052 3.064 -0.596 1.00 8.05 C ATOM 888 O LEU A 56 10.114 3.272 0.609 1.00 10.17 O ATOM 889 CB LEU A 56 8.911 1.208 -1.889 1.00 6.60 C ATOM 890 CG LEU A 56 7.512 0.719 -2.353 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.678 -0.430 -3.297 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.790 0.319 -1.090 1.00 8.64 C ATOM 0 H LEU A 56 8.405 3.070 -3.414 1.00 6.91 H new ATOM 0 HA LEU A 56 7.935 2.757 -0.704 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.624 1.153 -2.711 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.292 0.568 -1.093 1.00 6.60 H new ATOM 0 HG LEU A 56 6.946 1.481 -2.889 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.698 -0.776 -3.625 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.258 -0.109 -4.162 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.200 -1.243 -2.792 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.791 -0.038 -1.340 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.345 -0.475 -0.590 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.712 1.181 -0.427 1.00 8.64 H new ATOM 904 N SER A 57 11.183 3.349 -1.287 1.00 8.92 N ATOM 905 CA SER A 57 12.399 3.839 -0.662 1.00 9.00 C ATOM 906 C SER A 57 12.297 5.137 0.119 1.00 9.44 C ATOM 907 O SER A 57 12.918 5.347 1.161 1.00 10.91 O ATOM 908 CB SER A 57 13.561 3.957 -1.717 1.00 10.32 C ATOM 909 OG SER A 57 13.337 4.901 -2.691 1.00 13.59 O ATOM 0 H SER A 57 11.260 3.239 -2.298 1.00 8.92 H new ATOM 0 HA SER A 57 12.612 3.079 0.090 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.487 4.199 -1.196 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.707 2.987 -2.192 1.00 10.32 H new ATOM 0 HG SER A 57 14.098 4.920 -3.309 1.00 13.59 H new ATOM 915 N ASP A 58 11.446 6.093 -0.374 1.00 9.11 N ATOM 916 CA ASP A 58 11.202 7.355 0.287 1.00 7.91 C ATOM 917 C ASP A 58 10.707 7.255 1.725 1.00 9.12 C ATOM 918 O ASP A 58 11.121 8.017 2.599 1.00 8.61 O ATOM 919 CB ASP A 58 10.123 8.209 -0.431 1.00 8.41 C ATOM 920 CG ASP A 58 10.698 8.512 -1.742 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.956 8.671 -1.831 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.970 8.681 -2.813 1.00 10.05 O ATOM 0 H ASP A 58 10.925 5.980 -1.243 1.00 9.11 H new ATOM 0 HA ASP A 58 12.193 7.807 0.260 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.185 7.662 -0.527 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.905 9.120 0.126 1.00 8.41 H new ATOM 927 N TYR A 59 9.902 6.251 2.090 1.00 7.97 N ATOM 928 CA TYR A 59 9.428 6.065 3.426 1.00 8.45 C ATOM 929 C TYR A 59 10.197 5.008 4.088 1.00 10.98 C ATOM 930 O TYR A 59 9.866 4.683 5.251 1.00 12.95 O ATOM 931 CB TYR A 59 7.942 5.467 3.294 1.00 7.94 C ATOM 932 CG TYR A 59 6.937 6.532 2.922 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.740 7.616 3.789 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.305 6.484 1.699 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.851 8.663 3.396 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.457 7.516 1.301 1.00 6.52 C ATOM 937 CZ TYR A 59 5.229 8.614 2.182 1.00 6.76 C ATOM 938 OH TYR A 59 4.213 9.624 1.983 1.00 7.63 O ATOM 0 H TYR A 59 9.567 5.543 1.437 1.00 7.97 H new ATOM 0 HA TYR A 59 9.494 7.004 3.976 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.933 4.680 2.540 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.651 5.007 4.238 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.252 7.659 4.739 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.468 5.641 1.044 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.671 9.495 4.061 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.977 7.484 0.334 1.00 6.52 H new ATOM 0 HH TYR A 59 4.452 10.181 1.213 1.00 7.63 H new ATOM 948 N ASN A 60 11.294 4.473 3.493 1.00 12.38 N ATOM 949 CA ASN A 60 12.232 3.545 4.163 1.00 13.94 C ATOM 950 C ASN A 60 11.686 2.183 4.367 1.00 14.16 C ATOM 951 O ASN A 60 11.910 1.488 5.375 1.00 14.26 O ATOM 952 CB ASN A 60 12.931 4.078 5.469 1.00 19.23 C ATOM 953 CG ASN A 60 13.678 5.394 5.127 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.199 6.483 5.415 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.838 5.369 4.533 1.00 24.09 N ATOM 0 H ASN A 60 11.551 4.677 2.527 1.00 12.38 H new ATOM 0 HA ASN A 60 13.032 3.479 3.426 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.191 4.255 6.249 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.630 3.335 5.855 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.321 6.242 4.321 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.263 4.477 4.281 1.00 24.09 H new ATOM 962 N ILE A 61 10.836 1.764 3.314 1.00 11.08 N ATOM 963 CA ILE A 61 10.269 0.444 3.267 1.00 11.78 C ATOM 964 C ILE A 61 11.259 -0.464 2.701 1.00 13.74 C ATOM 965 O ILE A 61 11.997 -0.047 1.825 1.00 14.60 O ATOM 966 CB ILE A 61 8.938 0.410 2.440 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.829 1.262 3.181 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.318 -0.973 2.272 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.729 1.699 2.172 1.00 11.42 C ATOM 0 H ILE A 61 10.572 2.360 2.529 1.00 11.08 H new ATOM 0 HA ILE A 61 10.012 0.130 4.279 1.00 11.78 H new ATOM 0 HB ILE A 61 9.223 0.794 1.461 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.384 0.675 3.984 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.281 2.141 3.641 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.402 -0.892 1.686 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.022 -1.627 1.757 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.086 -1.389 3.252 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.971 2.285 2.692 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.178 2.304 1.384 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.267 0.815 1.732 1.00 11.42 H new ATOM 981 N GLN A 62 11.228 -1.769 3.184 1.00 13.97 N ATOM 982 CA GLN A 62 12.257 -2.741 2.936 1.00 15.52 C ATOM 983 C GLN A 62 11.646 -4.104 2.675 1.00 13.94 C ATOM 984 O GLN A 62 10.472 -4.256 2.826 1.00 12.15 O ATOM 985 CB GLN A 62 13.197 -2.824 4.184 1.00 19.53 C ATOM 986 CG GLN A 62 13.953 -1.530 4.440 1.00 26.38 C ATOM 987 CD GLN A 62 14.775 -1.563 5.717 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.245 -2.209 6.722 1.00 33.23 O flip ATOM 989 NE2 GLN A 62 15.843 -0.993 5.799 1.00 32.71 N flip ATOM 0 H GLN A 62 10.462 -2.128 3.754 1.00 13.97 H new ATOM 0 HA GLN A 62 12.827 -2.438 2.058 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.604 -3.073 5.064 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.912 -3.635 4.042 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.612 -1.328 3.596 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.242 -0.705 4.494 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.221 -0.500 4.990 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.362 -1.007 6.677 1.00 32.71 H new ATOM 998 N LYS A 63 12.476 -5.072 2.334 1.00 11.73 N ATOM 999 CA LYS A 63 12.037 -6.400 2.201 1.00 11.97 C ATOM 1000 C LYS A 63 11.292 -7.067 3.314 1.00 10.41 C ATOM 1001 O LYS A 63 11.663 -6.956 4.486 1.00 9.59 O ATOM 1002 CB LYS A 63 13.257 -7.256 1.771 1.00 13.73 C ATOM 1003 CG LYS A 63 14.317 -7.427 2.879 1.00 16.98 C ATOM 1004 CD LYS A 63 15.640 -7.956 2.326 1.00 20.19 C ATOM 1005 CE LYS A 63 16.608 -8.556 3.409 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.947 -8.745 2.863 1.00 25.97 N ATOM 0 H LYS A 63 13.469 -4.934 2.147 1.00 11.73 H new ATOM 0 HA LYS A 63 11.242 -6.331 1.459 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.907 -8.240 1.460 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.725 -6.795 0.901 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.486 -6.469 3.370 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.941 -8.113 3.638 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.427 -8.724 1.583 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.153 -7.145 1.809 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.653 -7.890 4.271 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.217 -9.510 3.763 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.568 -9.142 3.597 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.903 -9.399 2.055 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.326 -7.829 2.547 1.00 25.97 H new ATOM 1020 N GLU A 64 10.134 -7.734 3.025 1.00 10.04 N ATOM 1021 CA GLU A 64 9.315 -8.381 4.045 1.00 10.94 C ATOM 1022 C GLU A 64 8.690 -7.494 5.083 1.00 9.74 C ATOM 1023 O GLU A 64 8.114 -7.978 6.044 1.00 9.42 O ATOM 1024 CB GLU A 64 9.977 -9.668 4.613 1.00 18.31 C ATOM 1025 CG GLU A 64 10.246 -10.785 3.511 1.00 24.16 C ATOM 1026 CD GLU A 64 10.939 -12.002 4.063 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.218 -12.837 4.619 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.171 -12.193 3.908 1.00 31.72 O ATOM 0 H GLU A 64 9.762 -7.826 2.080 1.00 10.04 H new ATOM 0 HA GLU A 64 8.432 -8.700 3.492 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.922 -9.402 5.087 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.336 -10.083 5.391 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.297 -11.085 3.066 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.853 -10.360 2.711 1.00 24.16 H new ATOM 1035 N SER A 65 8.694 -6.174 4.863 1.00 6.85 N ATOM 1036 CA SER A 65 8.040 -5.157 5.663 1.00 6.90 C ATOM 1037 C SER A 65 6.549 -5.364 5.630 1.00 4.72 C ATOM 1038 O SER A 65 5.985 -5.936 4.677 1.00 3.91 O ATOM 1039 CB SER A 65 8.343 -3.767 5.134 1.00 7.28 C ATOM 1040 OG SER A 65 7.870 -2.780 6.039 1.00 10.56 O ATOM 0 H SER A 65 9.189 -5.772 4.067 1.00 6.85 H new ATOM 0 HA SER A 65 8.415 -5.242 6.683 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.417 -3.652 4.989 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.874 -3.631 4.160 1.00 7.28 H new ATOM 0 HG SER A 65 8.198 -1.899 5.763 1.00 10.56 H new ATOM 1046 N THR A 66 5.892 -4.955 6.687 1.00 4.48 N ATOM 1047 CA THR A 66 4.458 -5.004 6.824 1.00 3.80 C ATOM 1048 C THR A 66 3.859 -3.633 6.802 1.00 4.60 C ATOM 1049 O THR A 66 4.208 -2.798 7.598 1.00 5.33 O ATOM 1050 CB THR A 66 4.031 -5.623 8.213 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.463 -6.967 8.310 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.494 -5.703 8.396 1.00 3.40 C ATOM 0 H THR A 66 6.359 -4.564 7.506 1.00 4.48 H new ATOM 0 HA THR A 66 4.106 -5.610 5.989 1.00 3.80 H new ATOM 0 HB THR A 66 4.479 -4.967 8.959 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.192 -7.336 9.177 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.266 -6.137 9.369 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.068 -4.702 8.336 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.066 -6.327 7.611 1.00 3.40 H new ATOM 1060 N LEU A 67 2.963 -3.491 5.795 1.00 4.17 N ATOM 1061 CA LEU A 67 2.134 -2.326 5.599 1.00 3.85 C ATOM 1062 C LEU A 67 0.731 -2.688 6.055 1.00 3.80 C ATOM 1063 O LEU A 67 0.494 -3.863 6.414 1.00 5.54 O ATOM 1064 CB LEU A 67 2.305 -2.012 4.065 1.00 7.18 C ATOM 1065 CG LEU A 67 3.705 -2.159 3.454 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.826 -1.757 1.999 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.803 -1.329 4.166 1.00 11.66 C ATOM 0 H LEU A 67 2.810 -4.214 5.091 1.00 4.17 H new ATOM 0 HA LEU A 67 2.388 -1.432 6.168 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.629 -2.665 3.513 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.971 -0.989 3.894 1.00 7.18 H new ATOM 0 HG LEU A 67 3.853 -3.232 3.577 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.854 -1.899 1.667 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.161 -2.373 1.395 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.550 -0.708 1.887 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.760 -1.491 3.671 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.546 -0.271 4.121 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.876 -1.641 5.208 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.159 -1.739 6.183 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.548 -1.958 6.649 1.00 4.17 C ATOM 1081 C HIS A 68 -2.535 -1.302 5.675 1.00 5.32 C ATOM 1082 O HIS A 68 -2.383 -0.132 5.386 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.732 -1.346 8.018 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.545 -1.597 8.885 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.414 -0.658 9.177 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.078 -2.782 9.409 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.370 -1.284 9.923 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.071 -2.572 10.082 1.00 16.30 N ATOM 0 H HIS A 68 0.043 -0.763 5.967 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.737 -3.031 6.696 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.894 -0.273 7.921 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.623 -1.761 8.488 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.562 -3.741 9.297 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.247 -0.802 10.328 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.606 -3.263 10.609 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.464 -2.082 5.085 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.379 -1.617 4.042 1.00 3.97 C ATOM 1098 C LEU A 69 -5.571 -1.060 4.756 1.00 5.07 C ATOM 1099 O LEU A 69 -6.286 -1.742 5.469 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.868 -2.775 3.118 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.161 -2.478 2.282 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -6.142 -1.318 1.367 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.626 -3.708 1.573 1.00 9.96 C ATOM 0 H LEU A 69 -3.595 -3.064 5.328 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.867 -0.890 3.411 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.063 -3.030 2.429 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.051 -3.655 3.735 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.876 -2.169 3.044 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -7.103 -1.240 0.859 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.958 -0.408 1.937 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.351 -1.450 0.629 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.524 -3.480 0.999 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.844 -4.057 0.899 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.850 -4.486 2.303 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.899 0.258 4.576 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.066 0.941 5.069 1.00 6.26 C ATOM 1117 C VAL A 70 -7.770 1.602 3.915 1.00 9.22 C ATOM 1118 O VAL A 70 -7.220 1.562 2.808 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.705 1.886 6.125 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.436 1.188 7.404 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.555 2.784 5.655 1.00 8.54 C ATOM 0 H VAL A 70 -5.293 0.882 4.043 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.755 0.228 5.521 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.551 2.542 6.329 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.170 1.918 8.168 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.327 0.644 7.716 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.612 0.487 7.270 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.293 3.485 6.448 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -4.688 2.169 5.413 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.865 3.338 4.769 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.015 2.111 4.159 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.834 2.646 3.076 1.00 16.06 C ATOM 1133 C LEU A 71 -10.094 4.161 3.157 1.00 18.09 C ATOM 1134 O LEU A 71 -10.097 4.816 4.199 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.119 1.793 2.882 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.928 0.334 2.402 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.280 -0.330 2.076 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.937 0.181 1.203 1.00 19.57 C ATOM 0 H LEU A 71 -9.448 2.153 5.082 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.243 2.552 2.165 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.657 1.770 3.830 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.760 2.305 2.164 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.467 -0.186 3.242 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.111 -1.354 1.742 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.906 -0.338 2.968 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.780 0.232 1.287 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.859 -0.871 0.927 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.305 0.753 0.351 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.955 0.554 1.493 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.178 4.771 1.987 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.222 6.211 1.807 1.00 25.83 C ATOM 1152 C ARG A 72 -11.538 6.859 2.229 1.00 27.74 C ATOM 1153 O ARG A 72 -12.573 6.249 2.164 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.880 6.689 0.295 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.858 8.173 -0.052 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.209 8.592 -1.271 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.949 10.073 -1.165 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.829 10.961 -2.123 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.771 10.682 -3.447 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.664 12.226 -1.752 1.00 35.02 N ATOM 0 H ARG A 72 -10.219 4.259 1.106 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.436 6.556 2.479 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.901 6.283 0.041 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.604 6.213 -0.366 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.891 8.518 -0.093 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.379 8.698 0.774 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.275 8.049 -1.413 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.839 8.375 -2.134 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.853 10.435 -0.216 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.821 9.715 -3.767 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.677 11.439 -4.124 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.636 12.467 -0.761 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.566 12.956 -2.458 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.527 8.196 2.715 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.679 9.037 2.821 1.00 30.76 C ATOM 1176 C LEU A 73 -12.157 10.380 2.446 1.00 32.18 C ATOM 1177 O LEU A 73 -11.169 10.851 3.067 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.379 9.103 4.226 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.983 7.716 4.667 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.523 7.726 6.111 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.107 7.317 3.720 1.00 29.11 C ATOM 0 H LEU A 73 -10.671 8.654 3.028 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.472 8.640 2.187 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.657 9.435 4.972 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -14.174 9.849 4.197 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.168 6.994 4.627 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.926 6.743 6.356 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.714 7.969 6.800 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.312 8.473 6.199 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.521 6.357 4.030 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.890 8.075 3.745 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.716 7.233 2.706 1.00 29.11 H new ATOM 1193 N ARG A 74 -12.733 11.045 1.450 1.00 33.82 N ATOM 1194 CA ARG A 74 -12.307 12.360 1.061 1.00 35.33 C ATOM 1195 C ARG A 74 -12.427 13.368 2.192 1.00 36.22 C ATOM 1196 O ARG A 74 -13.170 13.205 3.125 1.00 36.70 O ATOM 1197 CB ARG A 74 -12.904 12.822 -0.261 1.00 36.91 C ATOM 1198 CG ARG A 74 -12.558 11.843 -1.403 1.00 38.62 C ATOM 1199 CD ARG A 74 -12.884 12.392 -2.813 1.00 39.75 C ATOM 1200 NE ARG A 74 -12.417 11.363 -3.801 1.00 41.13 N ATOM 1201 CZ ARG A 74 -11.913 11.732 -4.951 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.971 13.026 -5.286 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -11.487 10.826 -5.771 1.00 41.93 N ATOM 0 H ARG A 74 -13.507 10.677 0.897 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.239 12.289 0.857 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.987 12.904 -0.165 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -12.529 13.816 -0.505 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -11.496 11.601 -1.353 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -13.104 10.912 -1.250 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.954 12.572 -2.919 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.382 13.345 -2.982 1.00 39.75 H new ATOM 0 HE ARG A 74 -12.493 10.371 -3.575 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.401 13.699 -4.651 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.586 13.340 -6.177 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.547 9.840 -5.517 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.092 11.098 -6.671 1.00 41.93 H new ATOM 1217 N GLY A 75 -11.548 14.394 2.062 1.00 36.31 N ATOM 1218 CA GLY A 75 -11.380 15.389 3.075 1.00 36.07 C ATOM 1219 C GLY A 75 -10.058 15.101 3.785 1.00 36.16 C ATOM 1220 O GLY A 75 -9.928 15.614 4.888 1.00 36.26 O ATOM 0 H GLY A 75 -10.953 14.527 1.245 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -11.370 16.386 2.635 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -12.209 15.361 3.782 1.00 36.07 H new ATOM 1224 N GLY A 76 -9.086 14.370 3.178 1.00 36.05 N ATOM 1225 CA GLY A 76 -7.867 14.060 3.903 1.00 36.19 C ATOM 1226 C GLY A 76 -6.986 13.022 3.247 1.00 36.20 C ATOM 1227 O GLY A 76 -6.333 12.189 3.895 1.00 0.00 O ATOM 1228 OXT GLY A 76 -6.987 13.000 1.985 1.00 0.00 O ATOM 0 H GLY A 76 -9.135 14.006 2.227 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -7.292 14.978 4.028 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -8.133 13.712 4.901 1.00 36.19 H new TER 1232 GLY A 76