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 22 THR OG1 : rot 180:sc= 0.719 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.414 X(o=1.1,f=1) USER MOD Set 2.1: A 7 THR OG1 : rot 103:sc= 0.368 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0498 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -166:sc= 0.922 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 0.806 USER MOD Single : A 1 MET CE :methyl -150:sc= -0.11 (180deg=-1.37) USER MOD Single : A 1 MET N :NH3+ -179:sc= 2.45 (180deg=2.44) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0387) USER MOD Single : A 14 THR OG1 : rot -81:sc= 0.0769 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.93 (180deg=1.49) USER MOD Single : A 29 LYS NZ :NH3+ -109:sc= 1.26 (180deg=0.489) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc=-0.00904 (180deg=-0.197) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 41 GLN : amide:sc= -0.165 K(o=-0.16,f=-4.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.3!) USER MOD Single : A 55 THR OG1 : rot -69:sc= 1.09 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 50:sc= 0.662 USER MOD Single : A 60 ASN : amide:sc= -0.0399 X(o=-0.04,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 79:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.292 K(o=0.29,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.062 -6.787 -4.859 1.00 9.67 N ATOM 2 CA MET A 1 11.077 -7.146 -3.493 1.00 10.38 C ATOM 3 C MET A 1 9.742 -7.569 -2.990 1.00 9.62 C ATOM 4 O MET A 1 8.765 -7.084 -3.506 1.00 9.62 O ATOM 5 CB MET A 1 11.670 -5.981 -2.628 1.00 13.77 C ATOM 6 CG MET A 1 10.746 -4.747 -2.441 1.00 16.29 C ATOM 7 SD MET A 1 11.431 -3.441 -1.403 1.00 17.17 S ATOM 8 CE MET A 1 9.777 -3.000 -0.906 1.00 16.11 C ATOM 0 H1 MET A 1 12.021 -6.518 -5.158 1.00 9.67 H new ATOM 0 H2 MET A 1 10.736 -7.595 -5.427 1.00 9.67 H new ATOM 0 H3 MET A 1 10.417 -5.983 -5.000 1.00 9.67 H new ATOM 0 HA MET A 1 11.724 -8.018 -3.399 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.923 -6.376 -1.644 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.601 -5.649 -3.087 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.517 -4.330 -3.422 1.00 16.29 H new ATOM 0 HG3 MET A 1 9.803 -5.079 -2.008 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.736 -1.934 -0.683 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.081 -3.229 -1.713 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.501 -3.568 -0.017 1.00 16.11 H new ATOM 20 N GLN A 2 9.664 -8.385 -1.943 1.00 9.27 N ATOM 21 CA GLN A 2 8.397 -8.745 -1.334 1.00 9.07 C ATOM 22 C GLN A 2 8.012 -7.771 -0.258 1.00 8.72 C ATOM 23 O GLN A 2 8.875 -7.139 0.354 1.00 8.22 O ATOM 24 CB GLN A 2 8.495 -10.169 -0.819 1.00 14.46 C ATOM 25 CG GLN A 2 8.544 -11.218 -1.980 1.00 17.01 C ATOM 26 CD GLN A 2 8.363 -12.606 -1.384 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.301 -13.082 -0.698 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.196 -13.271 -1.563 1.00 19.49 N ATOM 0 H GLN A 2 10.476 -8.811 -1.498 1.00 9.27 H new ATOM 0 HA GLN A 2 7.601 -8.696 -2.077 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.389 -10.270 -0.203 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.640 -10.381 -0.177 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.760 -11.013 -2.709 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.495 -11.154 -2.509 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.454 -12.856 -2.126 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.060 -14.186 -1.134 1.00 19.49 H new ATOM 37 N ILE A 3 6.689 -7.597 -0.063 1.00 5.87 N ATOM 38 CA ILE A 3 6.101 -6.922 1.078 1.00 5.07 C ATOM 39 C ILE A 3 4.903 -7.729 1.554 1.00 4.01 C ATOM 40 O ILE A 3 4.362 -8.642 0.926 1.00 4.61 O ATOM 41 CB ILE A 3 5.674 -5.494 0.832 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.974 -5.364 -0.483 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.018 -4.672 0.911 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.305 -3.977 -0.724 1.00 10.83 C ATOM 0 H ILE A 3 5.991 -7.938 -0.724 1.00 5.87 H new ATOM 0 HA ILE A 3 6.887 -6.862 1.831 1.00 5.07 H new ATOM 0 HB ILE A 3 4.948 -5.127 1.558 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.691 -5.551 -1.282 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.210 -6.139 -0.552 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.809 -3.615 0.744 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.466 -4.802 1.896 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.709 -5.030 0.148 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.821 -3.971 -1.701 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.561 -3.792 0.051 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.065 -3.196 -0.691 1.00 10.83 H new ATOM 56 N PHE A 4 4.435 -7.300 2.743 1.00 4.55 N ATOM 57 CA PHE A 4 3.210 -7.851 3.280 1.00 4.68 C ATOM 58 C PHE A 4 2.284 -6.676 3.464 1.00 5.30 C ATOM 59 O PHE A 4 2.616 -5.585 3.980 1.00 5.58 O ATOM 60 CB PHE A 4 3.379 -8.554 4.664 1.00 4.83 C ATOM 61 CG PHE A 4 4.279 -9.739 4.442 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.875 -10.973 3.781 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.613 -9.669 4.979 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.789 -12.068 3.675 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.510 -10.748 4.793 1.00 10.61 C ATOM 66 CZ PHE A 4 6.096 -11.942 4.164 1.00 8.90 C ATOM 0 H PHE A 4 4.884 -6.592 3.324 1.00 4.55 H new ATOM 0 HA PHE A 4 2.843 -8.615 2.594 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.812 -7.871 5.394 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.413 -8.870 5.058 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.881 -11.061 3.369 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.930 -8.792 5.524 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.471 -12.993 3.217 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.529 -10.656 5.138 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.790 -12.763 4.059 1.00 8.90 H new ATOM 76 N VAL A 5 1.067 -6.764 2.863 1.00 4.44 N ATOM 77 CA VAL A 5 0.081 -5.725 3.022 1.00 3.87 C ATOM 78 C VAL A 5 -1.047 -6.416 3.881 1.00 4.93 C ATOM 79 O VAL A 5 -1.573 -7.438 3.584 1.00 6.84 O ATOM 80 CB VAL A 5 -0.370 -5.200 1.699 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.407 -4.124 1.923 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.838 -4.638 0.959 1.00 9.13 C ATOM 0 H VAL A 5 0.772 -7.544 2.276 1.00 4.44 H new ATOM 0 HA VAL A 5 0.450 -4.830 3.523 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.815 -5.995 1.101 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.742 -3.735 0.961 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.257 -4.544 2.460 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.971 -3.315 2.509 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.523 -4.251 -0.010 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.281 -3.833 1.545 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.575 -5.428 0.812 1.00 9.13 H new ATOM 92 N LYS A 6 -1.297 -5.781 5.052 1.00 6.04 N ATOM 93 CA LYS A 6 -2.116 -6.383 6.130 1.00 6.12 C ATOM 94 C LYS A 6 -3.299 -5.517 6.400 1.00 6.57 C ATOM 95 O LYS A 6 -3.149 -4.293 6.378 1.00 5.76 O ATOM 96 CB LYS A 6 -1.353 -6.550 7.437 1.00 7.45 C ATOM 97 CG LYS A 6 -2.023 -7.464 8.495 1.00 11.12 C ATOM 98 CD LYS A 6 -1.040 -7.953 9.542 1.00 14.54 C ATOM 99 CE LYS A 6 -1.504 -9.058 10.424 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.333 -10.345 9.851 1.00 20.55 N ATOM 0 H LYS A 6 -0.942 -4.851 5.273 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.409 -7.372 5.778 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.365 -6.951 7.211 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.204 -5.564 7.878 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.829 -6.918 8.985 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.475 -8.321 7.997 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.134 -8.281 9.032 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.763 -7.107 10.172 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.960 -9.013 11.367 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.558 -8.909 10.657 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.880 -11.043 10.395 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.668 -10.334 8.866 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.326 -10.603 9.871 1.00 20.55 H new ATOM 114 N THR A 7 -4.530 -6.085 6.655 1.00 7.41 N ATOM 115 CA THR A 7 -5.787 -5.365 6.674 1.00 7.48 C ATOM 116 C THR A 7 -6.288 -5.373 8.077 1.00 8.75 C ATOM 117 O THR A 7 -5.801 -6.098 8.932 1.00 8.58 O ATOM 118 CB THR A 7 -6.805 -5.902 5.617 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.483 -7.101 5.952 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.187 -6.026 4.145 1.00 9.17 C ATOM 0 H THR A 7 -4.640 -7.080 6.853 1.00 7.41 H new ATOM 0 HA THR A 7 -5.640 -4.330 6.365 1.00 7.48 H new ATOM 0 HB THR A 7 -7.562 -5.118 5.626 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.395 -6.891 6.243 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.947 -6.404 3.462 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.852 -5.045 3.807 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.341 -6.713 4.162 1.00 9.17 H new ATOM 128 N LEU A 8 -7.194 -4.428 8.356 1.00 9.84 N ATOM 129 CA LEU A 8 -7.611 -4.126 9.697 1.00 14.15 C ATOM 130 C LEU A 8 -8.614 -5.136 10.142 1.00 17.37 C ATOM 131 O LEU A 8 -8.988 -5.362 11.293 1.00 17.01 O ATOM 132 CB LEU A 8 -8.179 -2.709 9.744 1.00 16.63 C ATOM 133 CG LEU A 8 -7.132 -1.643 9.476 1.00 18.88 C ATOM 134 CD1 LEU A 8 -7.704 -0.233 9.850 1.00 19.31 C ATOM 135 CD2 LEU A 8 -5.832 -1.811 10.195 1.00 18.59 C ATOM 0 H LEU A 8 -7.650 -3.859 7.643 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.761 -4.171 10.378 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.978 -2.619 9.008 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.626 -2.534 10.723 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.912 -1.744 8.413 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -6.949 0.529 9.656 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.589 -0.028 9.248 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.972 -0.218 10.906 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.161 -0.994 9.929 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -6.007 -1.801 11.271 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.379 -2.760 9.910 1.00 18.59 H new ATOM 147 N THR A 9 -9.060 -5.986 9.186 1.00 18.33 N ATOM 148 CA THR A 9 -9.939 -7.090 9.374 1.00 19.24 C ATOM 149 C THR A 9 -9.200 -8.335 9.332 1.00 19.48 C ATOM 150 O THR A 9 -9.659 -9.454 9.086 1.00 23.14 O ATOM 151 CB THR A 9 -11.045 -7.147 8.310 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.501 -7.344 6.991 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.811 -5.823 8.345 1.00 19.70 C ATOM 0 H THR A 9 -8.778 -5.884 8.211 1.00 18.33 H new ATOM 0 HA THR A 9 -10.405 -6.951 10.350 1.00 19.24 H new ATOM 0 HB THR A 9 -11.702 -7.989 8.530 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.231 -7.377 6.338 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.603 -5.841 7.596 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.249 -5.682 9.333 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.127 -5.001 8.131 1.00 19.70 H new ATOM 161 N GLY A 10 -7.880 -8.218 9.517 1.00 19.43 N ATOM 162 CA GLY A 10 -7.007 -9.322 9.717 1.00 18.74 C ATOM 163 C GLY A 10 -6.572 -10.147 8.514 1.00 17.62 C ATOM 164 O GLY A 10 -6.032 -11.279 8.735 1.00 19.74 O ATOM 0 H GLY A 10 -7.401 -7.317 9.528 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.106 -8.945 10.201 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.489 -9.999 10.423 1.00 18.74 H new ATOM 168 N LYS A 11 -6.684 -9.671 7.263 1.00 13.56 N ATOM 169 CA LYS A 11 -6.125 -10.339 6.099 1.00 11.91 C ATOM 170 C LYS A 11 -4.703 -9.975 6.020 1.00 10.18 C ATOM 171 O LYS A 11 -4.288 -8.869 6.372 1.00 9.10 O ATOM 172 CB LYS A 11 -6.883 -9.918 4.840 1.00 13.43 C ATOM 173 CG LYS A 11 -6.769 -10.840 3.598 1.00 16.69 C ATOM 174 CD LYS A 11 -7.474 -10.268 2.323 1.00 17.92 C ATOM 175 CE LYS A 11 -7.533 -11.238 1.113 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.421 -12.365 1.414 1.00 21.93 N ATOM 0 H LYS A 11 -7.171 -8.803 7.040 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.221 -11.421 6.183 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.938 -9.827 5.097 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.538 -8.924 4.555 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.715 -11.007 3.376 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.202 -11.811 3.837 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.491 -9.980 2.588 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.955 -9.360 2.016 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.891 -10.709 0.230 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.533 -11.605 0.882 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.548 -12.945 0.560 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.001 -12.946 2.168 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.345 -12.005 1.728 1.00 21.93 H new ATOM 190 N THR A 12 -3.920 -10.881 5.469 1.00 9.63 N ATOM 191 CA THR A 12 -2.615 -10.503 5.105 1.00 9.85 C ATOM 192 C THR A 12 -2.420 -10.902 3.662 1.00 11.66 C ATOM 193 O THR A 12 -2.925 -11.960 3.272 1.00 12.33 O ATOM 194 CB THR A 12 -1.505 -11.122 6.021 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.948 -11.331 7.311 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.242 -10.218 5.962 1.00 9.63 C ATOM 0 H THR A 12 -4.175 -11.850 5.277 1.00 9.63 H new ATOM 0 HA THR A 12 -2.510 -9.426 5.235 1.00 9.85 H new ATOM 0 HB THR A 12 -1.245 -12.112 5.646 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.286 -11.861 7.802 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.537 -10.640 6.597 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.117 -10.162 4.935 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.494 -9.217 6.314 1.00 9.63 H new ATOM 204 N ILE A 13 -1.868 -10.090 2.787 1.00 10.42 N ATOM 205 CA ILE A 13 -1.598 -10.412 1.365 1.00 11.84 C ATOM 206 C ILE A 13 -0.172 -10.180 1.045 1.00 10.55 C ATOM 207 O ILE A 13 0.409 -9.232 1.555 1.00 11.92 O ATOM 208 CB ILE A 13 -2.487 -9.777 0.207 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.746 -8.295 0.472 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.816 -10.624 0.240 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.436 -7.540 -0.633 1.00 16.46 C ATOM 0 H ILE A 13 -1.576 -9.145 3.037 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.900 -11.459 1.344 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.005 -9.813 -0.770 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.348 -8.207 1.377 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.791 -7.810 0.676 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.499 -10.260 -0.528 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.584 -11.672 0.052 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.286 -10.526 1.219 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.568 -6.500 -0.336 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.830 -7.585 -1.538 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.411 -7.988 -0.826 1.00 16.46 H new ATOM 223 N THR A 14 0.474 -11.014 0.233 1.00 9.39 N ATOM 224 CA THR A 14 1.920 -10.907 -0.141 1.00 9.63 C ATOM 225 C THR A 14 2.149 -10.346 -1.507 1.00 11.20 C ATOM 226 O THR A 14 1.767 -10.973 -2.488 1.00 11.63 O ATOM 227 CB THR A 14 2.659 -12.193 -0.079 1.00 10.38 C ATOM 228 OG1 THR A 14 2.408 -12.887 1.104 1.00 16.30 O ATOM 229 CG2 THR A 14 4.130 -11.976 -0.173 1.00 11.66 C ATOM 0 H THR A 14 0.012 -11.811 -0.205 1.00 9.39 H new ATOM 0 HA THR A 14 2.303 -10.223 0.616 1.00 9.63 H new ATOM 0 HB THR A 14 2.306 -12.780 -0.927 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.970 -12.526 1.821 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.643 -12.936 -0.125 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.366 -11.486 -1.117 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.459 -11.347 0.654 1.00 11.66 H new ATOM 237 N LEU A 15 2.835 -9.182 -1.692 1.00 8.29 N ATOM 238 CA LEU A 15 2.995 -8.490 -2.912 1.00 9.03 C ATOM 239 C LEU A 15 4.473 -8.505 -3.309 1.00 8.59 C ATOM 240 O LEU A 15 5.344 -8.395 -2.448 1.00 7.79 O ATOM 241 CB LEU A 15 2.566 -6.977 -2.976 1.00 11.08 C ATOM 242 CG LEU A 15 1.182 -6.684 -2.313 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.794 -5.199 -2.484 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.018 -7.534 -2.859 1.00 15.27 C ATOM 0 H LEU A 15 3.303 -8.710 -0.918 1.00 8.29 H new ATOM 0 HA LEU A 15 2.316 -9.030 -3.572 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.328 -6.372 -2.485 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.532 -6.663 -4.019 1.00 11.08 H new ATOM 0 HG LEU A 15 1.336 -6.958 -1.269 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.173 -5.019 -2.014 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.549 -4.569 -2.013 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.732 -4.959 -3.545 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.931 -7.254 -2.334 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.141 -7.346 -3.926 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.183 -8.593 -2.698 1.00 15.27 H new ATOM 256 N GLU A 16 4.686 -8.556 -4.621 1.00 11.04 N ATOM 257 CA GLU A 16 5.999 -8.390 -5.232 1.00 11.50 C ATOM 258 C GLU A 16 5.963 -7.049 -5.899 1.00 10.13 C ATOM 259 O GLU A 16 5.032 -6.709 -6.636 1.00 9.83 O ATOM 260 CB GLU A 16 6.346 -9.446 -6.308 1.00 17.22 C ATOM 261 CG GLU A 16 7.710 -9.214 -7.062 1.00 23.33 C ATOM 262 CD GLU A 16 8.971 -9.424 -6.251 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.131 -10.509 -5.608 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.879 -8.589 -6.452 1.00 28.90 O ATOM 0 H GLU A 16 3.940 -8.716 -5.298 1.00 11.04 H new ATOM 0 HA GLU A 16 6.755 -8.496 -4.454 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.373 -10.428 -5.835 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.542 -9.469 -7.044 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.742 -9.882 -7.923 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.718 -8.195 -7.448 1.00 23.33 H new ATOM 271 N VAL A 17 7.005 -6.275 -5.682 1.00 8.99 N ATOM 272 CA VAL A 17 6.975 -4.876 -6.022 1.00 8.85 C ATOM 273 C VAL A 17 8.409 -4.445 -6.329 1.00 8.04 C ATOM 274 O VAL A 17 9.331 -5.099 -5.915 1.00 8.99 O ATOM 275 CB VAL A 17 6.408 -3.953 -4.886 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.875 -4.152 -4.695 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.112 -4.352 -3.577 1.00 10.54 C ATOM 0 H VAL A 17 7.882 -6.595 -5.271 1.00 8.99 H new ATOM 0 HA VAL A 17 6.304 -4.762 -6.874 1.00 8.85 H new ATOM 0 HB VAL A 17 6.585 -2.911 -5.153 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.519 -3.496 -3.900 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.358 -3.910 -5.624 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.673 -5.189 -4.427 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.743 -3.730 -2.761 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.905 -5.399 -3.357 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.187 -4.209 -3.684 1.00 10.54 H new ATOM 287 N GLU A 18 8.677 -3.386 -7.114 1.00 7.29 N ATOM 288 CA GLU A 18 9.981 -2.824 -7.299 1.00 7.08 C ATOM 289 C GLU A 18 10.060 -1.796 -6.178 1.00 6.45 C ATOM 290 O GLU A 18 9.032 -1.174 -5.888 1.00 5.28 O ATOM 291 CB GLU A 18 10.157 -2.186 -8.748 1.00 10.28 C ATOM 292 CG GLU A 18 9.787 -3.196 -9.794 1.00 12.65 C ATOM 293 CD GLU A 18 9.999 -2.827 -11.204 1.00 14.15 C ATOM 294 OE1 GLU A 18 9.627 -1.693 -11.638 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.640 -3.568 -11.990 1.00 18.17 O ATOM 0 H GLU A 18 7.954 -2.899 -7.643 1.00 7.29 H new ATOM 0 HA GLU A 18 10.785 -3.558 -7.251 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.528 -1.301 -8.845 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.188 -1.862 -8.890 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.353 -4.107 -9.596 1.00 12.65 H new ATOM 0 HG3 GLU A 18 8.733 -3.441 -9.666 1.00 12.65 H new ATOM 302 N PRO A 19 11.195 -1.453 -5.513 1.00 7.24 N ATOM 303 CA PRO A 19 11.285 -0.390 -4.481 1.00 7.07 C ATOM 304 C PRO A 19 10.916 0.959 -5.020 1.00 6.65 C ATOM 305 O PRO A 19 10.562 1.839 -4.277 1.00 6.37 O ATOM 306 CB PRO A 19 12.744 -0.539 -4.013 1.00 7.61 C ATOM 307 CG PRO A 19 13.539 -1.073 -5.216 1.00 8.16 C ATOM 308 CD PRO A 19 12.498 -2.079 -5.854 1.00 7.49 C ATOM 0 HA PRO A 19 10.580 -0.486 -3.655 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.143 0.419 -3.679 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.812 -1.225 -3.168 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.820 -0.279 -5.908 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.459 -1.572 -4.912 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.633 -2.174 -6.931 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.590 -3.080 -5.432 1.00 7.49 H new ATOM 316 N SER A 20 11.085 1.141 -6.366 1.00 6.80 N ATOM 317 CA SER A 20 10.829 2.321 -7.108 1.00 6.28 C ATOM 318 C SER A 20 9.500 2.291 -7.764 1.00 8.45 C ATOM 319 O SER A 20 9.129 3.176 -8.483 1.00 7.26 O ATOM 320 CB SER A 20 11.897 2.399 -8.173 1.00 8.57 C ATOM 321 OG SER A 20 11.904 1.209 -8.990 1.00 11.13 O ATOM 0 H SER A 20 11.429 0.387 -6.961 1.00 6.80 H new ATOM 0 HA SER A 20 10.838 3.181 -6.438 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.726 3.274 -8.801 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.873 2.528 -7.705 1.00 8.57 H new ATOM 0 HG SER A 20 12.603 1.285 -9.673 1.00 11.13 H new ATOM 327 N ASP A 21 8.685 1.277 -7.438 1.00 7.50 N ATOM 328 CA ASP A 21 7.282 1.391 -7.677 1.00 7.70 C ATOM 329 C ASP A 21 6.733 2.528 -6.818 1.00 7.08 C ATOM 330 O ASP A 21 7.178 2.705 -5.689 1.00 8.11 O ATOM 331 CB ASP A 21 6.416 0.109 -7.416 1.00 11.00 C ATOM 332 CG ASP A 21 6.377 -0.870 -8.538 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.254 -0.416 -9.713 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.415 -2.088 -8.310 1.00 14.36 O ATOM 0 H ASP A 21 8.986 0.397 -7.019 1.00 7.50 H new ATOM 0 HA ASP A 21 7.197 1.573 -8.748 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.800 -0.395 -6.529 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.396 0.419 -7.190 1.00 11.00 H new ATOM 339 N THR A 22 5.789 3.333 -7.320 1.00 5.37 N ATOM 340 CA THR A 22 5.078 4.321 -6.492 1.00 6.01 C ATOM 341 C THR A 22 4.040 3.665 -5.653 1.00 8.01 C ATOM 342 O THR A 22 3.591 2.547 -5.858 1.00 8.11 O ATOM 343 CB THR A 22 4.338 5.415 -7.233 1.00 8.92 C ATOM 344 OG1 THR A 22 3.538 4.829 -8.221 1.00 10.22 O ATOM 345 CG2 THR A 22 5.366 6.328 -7.924 1.00 9.65 C ATOM 0 H THR A 22 5.498 3.321 -8.297 1.00 5.37 H new ATOM 0 HA THR A 22 5.893 4.773 -5.927 1.00 6.01 H new ATOM 0 HB THR A 22 3.726 5.988 -6.537 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.053 5.529 -8.707 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.845 7.121 -8.462 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.023 6.769 -7.174 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.959 5.742 -8.626 1.00 9.65 H new ATOM 353 N ILE A 23 3.552 4.263 -4.605 1.00 8.32 N ATOM 354 CA ILE A 23 2.465 3.755 -3.806 1.00 9.92 C ATOM 355 C ILE A 23 1.203 3.671 -4.635 1.00 10.01 C ATOM 356 O ILE A 23 0.443 2.674 -4.540 1.00 8.71 O ATOM 357 CB ILE A 23 2.213 4.569 -2.561 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.570 4.787 -1.774 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.153 3.899 -1.671 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.235 3.543 -1.216 1.00 12.30 C ATOM 0 H ILE A 23 3.913 5.155 -4.267 1.00 8.32 H new ATOM 0 HA ILE A 23 2.760 2.759 -3.476 1.00 9.92 H new ATOM 0 HB ILE A 23 1.823 5.544 -2.853 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.276 5.281 -2.441 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.379 5.472 -0.948 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.990 4.506 -0.780 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.218 3.808 -2.224 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.499 2.908 -1.377 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.154 3.822 -0.700 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.560 3.053 -0.515 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.470 2.859 -2.032 1.00 12.30 H new ATOM 372 N GLU A 24 0.955 4.558 -5.611 1.00 9.54 N ATOM 373 CA GLU A 24 -0.039 4.437 -6.607 1.00 11.81 C ATOM 374 C GLU A 24 -0.082 3.085 -7.398 1.00 11.14 C ATOM 375 O GLU A 24 -1.128 2.465 -7.487 1.00 10.62 O ATOM 376 CB GLU A 24 -0.002 5.643 -7.642 1.00 19.24 C ATOM 377 CG GLU A 24 -1.101 5.671 -8.673 1.00 27.76 C ATOM 378 CD GLU A 24 -1.112 6.855 -9.578 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.215 6.927 -10.525 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.074 7.726 -9.515 1.00 36.51 O ATOM 0 H GLU A 24 1.494 5.419 -5.703 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.955 4.461 -6.017 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.035 6.577 -7.081 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.955 5.618 -8.163 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.023 4.771 -9.284 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.059 5.624 -8.156 1.00 27.76 H new ATOM 387 N ASN A 25 1.084 2.627 -7.870 1.00 9.43 N ATOM 388 CA ASN A 25 1.392 1.309 -8.479 1.00 10.96 C ATOM 389 C ASN A 25 1.169 0.195 -7.546 1.00 9.68 C ATOM 390 O ASN A 25 0.840 -0.889 -7.995 1.00 9.33 O ATOM 391 CB ASN A 25 2.823 1.097 -9.040 1.00 16.78 C ATOM 392 CG ASN A 25 3.166 1.816 -10.338 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.874 1.273 -11.398 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.865 2.988 -10.245 1.00 24.70 N ATOM 0 H ASN A 25 1.916 3.215 -7.837 1.00 9.43 H new ATOM 0 HA ASN A 25 0.699 1.317 -9.320 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.536 1.412 -8.279 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.972 0.028 -9.194 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.177 3.464 -11.091 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.074 3.386 -9.329 1.00 24.70 H new ATOM 401 N VAL A 26 1.410 0.380 -6.220 1.00 6.52 N ATOM 402 CA VAL A 26 1.235 -0.638 -5.206 1.00 5.53 C ATOM 403 C VAL A 26 -0.259 -0.864 -4.982 1.00 4.42 C ATOM 404 O VAL A 26 -0.804 -1.952 -4.861 1.00 3.40 O ATOM 405 CB VAL A 26 1.973 -0.485 -3.916 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.656 -1.599 -2.823 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.467 -0.475 -4.283 1.00 8.12 C ATOM 0 H VAL A 26 1.738 1.269 -5.842 1.00 6.52 H new ATOM 0 HA VAL A 26 1.722 -1.520 -5.621 1.00 5.53 H new ATOM 0 HB VAL A 26 1.650 0.438 -3.434 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.239 -1.402 -1.923 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.594 -1.578 -2.579 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.918 -2.581 -3.218 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.063 -0.365 -3.377 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.727 -1.411 -4.777 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.671 0.359 -4.955 1.00 8.12 H new ATOM 417 N LYS A 27 -1.025 0.249 -4.877 1.00 2.64 N ATOM 418 CA LYS A 27 -2.486 0.306 -4.831 1.00 4.14 C ATOM 419 C LYS A 27 -3.183 -0.295 -6.016 1.00 5.58 C ATOM 420 O LYS A 27 -4.129 -1.087 -5.866 1.00 4.11 O ATOM 421 CB LYS A 27 -3.054 1.727 -4.659 1.00 3.97 C ATOM 422 CG LYS A 27 -2.577 2.433 -3.289 1.00 7.45 C ATOM 423 CD LYS A 27 -3.285 3.783 -3.028 1.00 9.02 C ATOM 424 CE LYS A 27 -2.875 4.362 -1.681 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.531 5.633 -1.359 1.00 15.47 N ATOM 0 H LYS A 27 -0.605 1.177 -4.820 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.692 -0.296 -3.946 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.745 2.341 -5.505 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.143 1.682 -4.679 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.770 1.760 -2.453 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.500 2.595 -3.326 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.036 4.488 -3.822 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.366 3.642 -3.054 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.104 3.637 -0.900 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.795 4.509 -1.673 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.073 6.059 -0.528 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.450 6.280 -2.169 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.536 5.462 -1.151 1.00 15.47 H new ATOM 439 N ALA A 28 -2.697 -0.102 -7.213 1.00 6.61 N ATOM 440 CA ALA A 28 -2.984 -0.769 -8.476 1.00 7.74 C ATOM 441 C ALA A 28 -2.770 -2.277 -8.427 1.00 9.17 C ATOM 442 O ALA A 28 -3.595 -2.953 -8.986 1.00 11.45 O ATOM 443 CB ALA A 28 -2.154 -0.134 -9.617 1.00 7.68 C ATOM 0 H ALA A 28 -1.994 0.624 -7.353 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.046 -0.622 -8.672 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.378 -0.641 -10.555 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.407 0.922 -9.706 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.092 -0.235 -9.394 1.00 7.68 H new ATOM 449 N LYS A 29 -1.694 -2.710 -7.827 1.00 8.96 N ATOM 450 CA LYS A 29 -1.313 -4.129 -7.547 1.00 7.90 C ATOM 451 C LYS A 29 -2.308 -4.741 -6.582 1.00 6.92 C ATOM 452 O LYS A 29 -2.812 -5.834 -6.796 1.00 6.87 O ATOM 453 CB LYS A 29 0.109 -4.330 -7.046 1.00 10.28 C ATOM 454 CG LYS A 29 0.576 -5.767 -6.897 1.00 14.94 C ATOM 455 CD LYS A 29 2.065 -5.822 -7.098 1.00 19.69 C ATOM 456 CE LYS A 29 2.381 -6.029 -8.629 1.00 22.63 C ATOM 457 NZ LYS A 29 3.766 -6.037 -8.888 1.00 24.98 N ATOM 0 H LYS A 29 -0.989 -2.058 -7.484 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.342 -4.639 -8.510 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.787 -3.820 -7.730 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.203 -3.838 -6.078 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.315 -6.147 -5.909 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.074 -6.403 -7.626 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.525 -4.900 -6.742 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.492 -6.637 -6.514 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.944 -6.970 -8.965 1.00 22.63 H new ATOM 0 HE3 LYS A 29 1.909 -5.234 -9.207 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.030 -5.166 -9.390 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.287 -6.090 -7.989 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.005 -6.861 -9.476 1.00 24.98 H new ATOM 471 N ILE A 30 -2.781 -4.054 -5.537 1.00 4.57 N ATOM 472 CA ILE A 30 -3.908 -4.478 -4.735 1.00 5.58 C ATOM 473 C ILE A 30 -5.248 -4.553 -5.442 1.00 7.26 C ATOM 474 O ILE A 30 -6.005 -5.471 -5.233 1.00 9.46 O ATOM 475 CB ILE A 30 -3.964 -3.667 -3.397 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.595 -3.696 -2.729 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.052 -4.259 -2.520 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.356 -2.543 -1.724 1.00 2.00 C ATOM 0 H ILE A 30 -2.375 -3.171 -5.228 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.715 -5.526 -4.507 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.209 -2.621 -3.579 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.477 -4.647 -2.209 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.826 -3.656 -3.500 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.105 -3.706 -1.582 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.010 -4.193 -3.035 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.823 -5.304 -2.312 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.359 -2.637 -1.293 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.440 -1.587 -2.241 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.101 -2.593 -0.930 1.00 2.00 H new ATOM 490 N GLN A 31 -5.581 -3.623 -6.439 1.00 7.06 N ATOM 491 CA GLN A 31 -6.662 -3.815 -7.357 1.00 8.67 C ATOM 492 C GLN A 31 -6.456 -5.050 -8.258 1.00 10.90 C ATOM 493 O GLN A 31 -7.380 -5.883 -8.430 1.00 9.63 O ATOM 494 CB GLN A 31 -6.899 -2.533 -8.226 1.00 9.12 C ATOM 495 CG GLN A 31 -7.959 -2.677 -9.330 1.00 10.76 C ATOM 496 CD GLN A 31 -8.025 -1.504 -10.298 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.984 -1.040 -10.804 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.231 -1.009 -10.577 1.00 14.76 N ATOM 0 H GLN A 31 -5.076 -2.748 -6.577 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.553 -3.998 -6.756 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.193 -1.716 -7.567 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.954 -2.246 -8.687 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.756 -3.587 -9.895 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.936 -2.803 -8.864 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.061 -1.414 -10.144 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.324 -0.225 -11.223 1.00 14.76 H new ATOM 507 N ASP A 32 -5.261 -5.268 -8.868 1.00 10.93 N ATOM 508 CA ASP A 32 -4.922 -6.428 -9.583 1.00 14.01 C ATOM 509 C ASP A 32 -4.951 -7.786 -8.795 1.00 14.04 C ATOM 510 O ASP A 32 -5.432 -8.770 -9.344 1.00 13.39 O ATOM 511 CB ASP A 32 -3.565 -6.233 -10.284 1.00 18.01 C ATOM 512 CG ASP A 32 -3.400 -7.286 -11.378 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.284 -7.318 -12.270 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.455 -8.126 -11.317 1.00 26.29 O ATOM 0 H ASP A 32 -4.506 -4.582 -8.847 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.730 -6.542 -10.306 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.507 -5.234 -10.715 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.755 -6.316 -9.560 1.00 18.01 H new ATOM 519 N LYS A 33 -4.471 -7.862 -7.530 1.00 14.22 N ATOM 520 CA LYS A 33 -4.606 -9.103 -6.833 1.00 14.00 C ATOM 521 C LYS A 33 -5.998 -9.378 -6.269 1.00 12.37 C ATOM 522 O LYS A 33 -6.572 -10.436 -6.369 1.00 12.17 O ATOM 523 CB LYS A 33 -3.575 -9.116 -5.738 1.00 18.62 C ATOM 524 CG LYS A 33 -3.438 -10.362 -4.964 1.00 24.00 C ATOM 525 CD LYS A 33 -2.189 -10.559 -4.108 1.00 27.61 C ATOM 526 CE LYS A 33 -0.895 -10.709 -4.856 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.942 -12.018 -5.561 1.00 30.06 N ATOM 0 H LYS A 33 -4.015 -7.107 -7.018 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.450 -9.906 -7.554 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.607 -8.884 -6.182 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.808 -8.309 -5.043 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.305 -10.440 -4.307 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.493 -11.195 -5.665 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.098 -9.709 -3.432 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.333 -11.445 -3.489 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.765 -9.894 -5.568 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.048 -10.672 -4.171 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.008 -12.260 -5.907 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.269 -12.755 -4.904 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.598 -11.956 -6.366 1.00 30.06 H new ATOM 541 N GLU A 34 -6.551 -8.333 -5.590 1.00 10.11 N ATOM 542 CA GLU A 34 -7.669 -8.598 -4.726 1.00 10.07 C ATOM 543 C GLU A 34 -8.903 -7.749 -5.095 1.00 9.32 C ATOM 544 O GLU A 34 -9.914 -7.842 -4.399 1.00 11.61 O ATOM 545 CB GLU A 34 -7.325 -8.186 -3.331 1.00 14.77 C ATOM 546 CG GLU A 34 -6.271 -9.093 -2.624 1.00 18.75 C ATOM 547 CD GLU A 34 -6.891 -10.489 -2.349 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.094 -10.590 -1.930 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.133 -11.532 -2.433 1.00 25.19 O ATOM 0 H GLU A 34 -6.242 -7.362 -5.637 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.888 -9.661 -4.824 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.949 -7.163 -3.351 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.237 -8.179 -2.734 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.384 -9.194 -3.250 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -5.950 -8.635 -1.688 1.00 18.75 H new ATOM 556 N GLY A 35 -8.874 -7.007 -6.233 1.00 7.22 N ATOM 557 CA GLY A 35 -9.989 -6.372 -6.815 1.00 6.29 C ATOM 558 C GLY A 35 -10.506 -5.155 -6.061 1.00 6.93 C ATOM 559 O GLY A 35 -11.556 -4.640 -6.412 1.00 7.41 O ATOM 0 H GLY A 35 -8.014 -6.855 -6.760 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.726 -6.068 -7.828 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.798 -7.098 -6.900 1.00 6.29 H new ATOM 563 N ILE A 36 -9.876 -4.657 -5.005 1.00 5.86 N ATOM 564 CA ILE A 36 -10.194 -3.464 -4.295 1.00 6.07 C ATOM 565 C ILE A 36 -10.024 -2.209 -5.198 1.00 6.36 C ATOM 566 O ILE A 36 -8.899 -2.013 -5.597 1.00 6.18 O ATOM 567 CB ILE A 36 -9.332 -3.325 -3.056 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.243 -4.610 -2.250 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.817 -2.132 -2.180 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.394 -4.571 -1.027 1.00 9.49 C ATOM 0 H ILE A 36 -9.066 -5.130 -4.605 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.239 -3.535 -3.992 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.318 -3.113 -3.396 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.252 -4.898 -1.955 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.864 -5.396 -2.903 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.185 -2.049 -1.296 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.757 -1.209 -2.757 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.849 -2.302 -1.874 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.412 -5.546 -0.540 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.369 -4.322 -1.303 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.779 -3.816 -0.341 1.00 9.49 H new ATOM 582 N PRO A 37 -10.973 -1.300 -5.521 1.00 8.65 N ATOM 583 CA PRO A 37 -10.758 -0.087 -6.225 1.00 9.18 C ATOM 584 C PRO A 37 -9.698 0.829 -5.663 1.00 9.85 C ATOM 585 O PRO A 37 -9.741 0.976 -4.426 1.00 8.51 O ATOM 586 CB PRO A 37 -12.090 0.556 -6.350 1.00 11.42 C ATOM 587 CG PRO A 37 -13.069 -0.614 -6.250 1.00 9.27 C ATOM 588 CD PRO A 37 -12.369 -1.456 -5.160 1.00 8.33 C ATOM 0 HA PRO A 37 -10.327 -0.317 -7.200 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.258 1.287 -5.559 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.192 1.084 -7.298 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.069 -0.297 -5.954 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.172 -1.153 -7.192 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.577 -1.082 -4.157 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.684 -2.499 -5.183 1.00 8.33 H new ATOM 596 N PRO A 38 -8.778 1.421 -6.316 1.00 8.71 N ATOM 597 CA PRO A 38 -7.715 2.045 -5.584 1.00 9.08 C ATOM 598 C PRO A 38 -7.991 3.355 -4.887 1.00 9.28 C ATOM 599 O PRO A 38 -7.217 3.772 -4.030 1.00 6.50 O ATOM 600 CB PRO A 38 -6.749 2.282 -6.656 1.00 10.31 C ATOM 601 CG PRO A 38 -7.578 2.412 -7.948 1.00 10.81 C ATOM 602 CD PRO A 38 -8.699 1.385 -7.728 1.00 12.00 C ATOM 0 HA PRO A 38 -7.432 1.408 -4.746 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.172 3.188 -6.469 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -6.037 1.460 -6.729 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.971 3.420 -8.078 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.986 2.184 -8.835 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.634 1.677 -8.207 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.441 0.396 -8.108 1.00 12.00 H new ATOM 610 N ASP A 39 -9.035 4.180 -5.196 1.00 11.20 N ATOM 611 CA ASP A 39 -9.282 5.503 -4.615 1.00 14.96 C ATOM 612 C ASP A 39 -10.055 5.313 -3.300 1.00 13.99 C ATOM 613 O ASP A 39 -10.334 6.313 -2.598 1.00 13.75 O ATOM 614 CB ASP A 39 -10.157 6.412 -5.569 1.00 24.16 C ATOM 615 CG ASP A 39 -9.331 6.744 -6.820 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.279 7.471 -6.752 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.617 6.100 -7.899 1.00 35.55 O ATOM 0 H ASP A 39 -9.743 3.918 -5.882 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.320 5.992 -4.459 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.075 5.895 -5.848 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.451 7.327 -5.055 1.00 24.16 H new ATOM 622 N GLN A 40 -10.424 4.078 -2.896 1.00 11.60 N ATOM 623 CA GLN A 40 -10.871 3.675 -1.610 1.00 10.76 C ATOM 624 C GLN A 40 -9.622 3.160 -0.747 1.00 8.01 C ATOM 625 O GLN A 40 -9.755 2.910 0.456 1.00 8.96 O ATOM 626 CB GLN A 40 -11.894 2.519 -1.724 1.00 11.14 C ATOM 627 CG GLN A 40 -13.184 2.851 -2.584 1.00 14.85 C ATOM 628 CD GLN A 40 -14.011 1.544 -2.716 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.708 0.631 -1.907 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.922 1.433 -3.665 1.00 18.16 N ATOM 0 H GLN A 40 -10.403 3.291 -3.545 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.344 4.531 -1.129 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.396 1.654 -2.162 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.208 2.231 -0.721 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.775 3.631 -2.103 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.902 3.226 -3.568 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.112 2.221 -4.284 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.436 0.559 -3.779 1.00 18.16 H new ATOM 639 N GLN A 41 -8.350 3.099 -1.264 1.00 6.52 N ATOM 640 CA GLN A 41 -7.296 2.472 -0.498 1.00 3.87 C ATOM 641 C GLN A 41 -6.425 3.456 0.263 1.00 4.79 C ATOM 642 O GLN A 41 -5.937 4.453 -0.288 1.00 6.34 O ATOM 643 CB GLN A 41 -6.394 1.591 -1.413 1.00 4.20 C ATOM 644 CG GLN A 41 -7.015 0.358 -2.084 1.00 3.20 C ATOM 645 CD GLN A 41 -6.052 -0.454 -2.936 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.896 -0.626 -2.498 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.536 -1.127 -4.028 1.00 7.13 N ATOM 0 H GLN A 41 -8.069 3.469 -2.172 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.804 1.853 0.241 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.995 2.231 -2.200 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.547 1.253 -0.817 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.430 -0.289 -1.311 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.847 0.682 -2.709 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.488 -0.955 -4.352 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.944 -1.799 -4.516 1.00 7.13 H new ATOM 656 N ARG A 42 -6.165 3.249 1.587 1.00 5.73 N ATOM 657 CA ARG A 42 -5.256 4.033 2.401 1.00 6.97 C ATOM 658 C ARG A 42 -4.192 3.187 3.001 1.00 7.15 C ATOM 659 O ARG A 42 -4.506 2.117 3.483 1.00 7.33 O ATOM 660 CB ARG A 42 -5.993 4.841 3.506 1.00 13.23 C ATOM 661 CG ARG A 42 -6.695 6.106 3.020 1.00 21.27 C ATOM 662 CD ARG A 42 -7.240 6.924 4.185 1.00 26.14 C ATOM 663 NE ARG A 42 -7.797 8.137 3.542 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.816 8.844 3.984 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.658 8.418 4.899 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.997 10.052 3.476 1.00 36.39 N ATOM 0 H ARG A 42 -6.612 2.498 2.113 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.788 4.751 1.728 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.731 4.193 3.978 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.272 5.116 4.276 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.997 6.712 2.443 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.511 5.836 2.350 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.006 6.376 4.734 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.455 7.175 4.898 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.351 8.452 2.680 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.541 7.491 5.308 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.429 9.014 5.200 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.357 10.408 2.765 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.776 10.628 3.795 1.00 36.39 H new ATOM 680 N LEU A 43 -2.887 3.617 2.910 1.00 4.65 N ATOM 681 CA LEU A 43 -1.817 2.725 3.292 1.00 3.51 C ATOM 682 C LEU A 43 -0.978 3.367 4.309 1.00 5.56 C ATOM 683 O LEU A 43 -0.537 4.470 4.163 1.00 4.19 O ATOM 684 CB LEU A 43 -1.062 2.311 1.965 1.00 3.74 C ATOM 685 CG LEU A 43 -0.145 1.124 2.151 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.898 -0.186 2.357 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.718 0.939 0.873 1.00 6.41 C ATOM 0 H LEU A 43 -2.595 4.539 2.587 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.173 1.810 3.765 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.796 2.078 1.194 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.480 3.159 1.605 1.00 3.74 H new ATOM 0 HG LEU A 43 0.451 1.335 3.039 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.184 -1.000 2.484 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.524 -0.110 3.246 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.525 -0.386 1.488 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.381 0.084 1.002 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.067 0.767 0.016 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.312 1.837 0.702 1.00 6.41 H new ATOM 699 N ILE A 44 -0.700 2.651 5.459 1.00 4.58 N ATOM 700 CA ILE A 44 -0.043 3.246 6.535 1.00 5.55 C ATOM 701 C ILE A 44 1.260 2.463 6.773 1.00 5.46 C ATOM 702 O ILE A 44 1.323 1.210 6.792 1.00 6.04 O ATOM 703 CB ILE A 44 -0.907 3.157 7.834 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.363 3.671 7.607 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.215 3.947 9.016 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.514 5.169 7.286 1.00 13.90 C ATOM 0 H ILE A 44 -0.946 1.671 5.599 1.00 4.58 H new ATOM 0 HA ILE A 44 0.145 4.296 6.309 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.976 2.104 8.106 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.804 3.100 6.790 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.947 3.452 8.501 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.831 3.874 9.912 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.767 3.518 9.215 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.103 4.995 8.737 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.569 5.407 7.149 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.112 5.760 8.109 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.968 5.402 6.372 1.00 13.90 H new ATOM 718 N PHE A 45 2.379 3.204 6.995 1.00 6.75 N ATOM 719 CA PHE A 45 3.584 2.575 7.460 1.00 4.70 C ATOM 720 C PHE A 45 4.361 3.631 8.209 1.00 6.34 C ATOM 721 O PHE A 45 4.429 4.790 7.758 1.00 5.45 O ATOM 722 CB PHE A 45 4.372 1.921 6.268 1.00 5.51 C ATOM 723 CG PHE A 45 5.898 1.638 6.520 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.889 2.629 6.474 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.239 0.352 7.004 1.00 6.86 C ATOM 726 CE1 PHE A 45 8.247 2.217 6.679 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.596 -0.058 7.120 1.00 6.68 C ATOM 728 CZ PHE A 45 8.587 0.899 6.926 1.00 6.84 C ATOM 0 H PHE A 45 2.444 4.212 6.855 1.00 6.75 H new ATOM 0 HA PHE A 45 3.380 1.744 8.135 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.886 0.980 6.011 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.283 2.573 5.399 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.639 3.664 6.291 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.453 -0.331 7.291 1.00 6.86 H new ATOM 0 HE1 PHE A 45 9.030 2.960 6.639 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.850 -1.082 7.352 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.627 0.611 6.968 1.00 6.84 H new ATOM 738 N ALA A 46 4.962 3.237 9.322 1.00 6.53 N ATOM 739 CA ALA A 46 5.694 4.019 10.266 1.00 7.15 C ATOM 740 C ALA A 46 4.900 5.250 10.843 1.00 9.00 C ATOM 741 O ALA A 46 5.448 6.228 11.180 1.00 11.15 O ATOM 742 CB ALA A 46 6.980 4.373 9.658 1.00 8.99 C ATOM 0 H ALA A 46 4.937 2.256 9.601 1.00 6.53 H new ATOM 0 HA ALA A 46 5.870 3.420 11.159 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.561 4.972 10.359 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.530 3.464 9.415 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.806 4.947 8.748 1.00 8.99 H new ATOM 748 N GLY A 47 3.573 5.042 10.959 1.00 9.35 N ATOM 749 CA GLY A 47 2.624 6.110 11.367 1.00 11.68 C ATOM 750 C GLY A 47 2.290 7.064 10.330 1.00 11.14 C ATOM 751 O GLY A 47 1.443 7.901 10.569 1.00 13.93 O ATOM 0 H GLY A 47 3.128 4.142 10.776 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.704 5.642 11.719 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.051 6.650 12.212 1.00 11.68 H new ATOM 755 N LYS A 48 2.893 6.898 9.145 1.00 10.47 N ATOM 756 CA LYS A 48 2.666 7.727 7.999 1.00 8.82 C ATOM 757 C LYS A 48 1.577 7.143 7.125 1.00 7.68 C ATOM 758 O LYS A 48 1.566 5.990 6.811 1.00 6.47 O ATOM 759 CB LYS A 48 3.857 7.948 7.192 1.00 9.74 C ATOM 760 CG LYS A 48 5.026 8.550 7.923 1.00 14.14 C ATOM 761 CD LYS A 48 6.303 8.469 7.088 1.00 16.32 C ATOM 762 CE LYS A 48 7.561 8.746 7.946 1.00 20.04 C ATOM 763 NZ LYS A 48 8.800 8.729 7.154 1.00 23.92 N ATOM 0 H LYS A 48 3.570 6.154 8.973 1.00 10.47 H new ATOM 0 HA LYS A 48 2.360 8.695 8.394 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.168 6.995 6.765 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.595 8.600 6.359 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.811 9.591 8.163 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.174 8.029 8.869 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.381 7.481 6.635 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.252 9.190 6.272 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.458 9.716 8.432 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.629 7.999 8.737 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.612 8.920 7.775 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.915 7.796 6.710 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.750 9.460 6.416 1.00 23.92 H new ATOM 777 N GLN A 49 0.681 8.013 6.580 1.00 8.89 N ATOM 778 CA GLN A 49 -0.185 7.638 5.487 1.00 7.18 C ATOM 779 C GLN A 49 0.535 7.917 4.162 1.00 8.23 C ATOM 780 O GLN A 49 0.705 9.060 3.811 1.00 9.70 O ATOM 781 CB GLN A 49 -1.609 8.354 5.562 1.00 11.67 C ATOM 782 CG GLN A 49 -2.544 7.927 4.421 1.00 15.82 C ATOM 783 CD GLN A 49 -3.902 8.512 4.730 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.565 8.026 5.655 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.230 9.650 4.045 1.00 20.67 N ATOM 0 H GLN A 49 0.559 8.974 6.899 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.397 6.571 5.559 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.079 8.122 6.518 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.471 9.435 5.529 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.175 8.291 3.462 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.598 6.841 4.351 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.627 9.984 3.293 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.077 10.164 4.286 1.00 20.67 H new ATOM 794 N LEU A 50 0.901 6.823 3.489 1.00 6.51 N ATOM 795 CA LEU A 50 1.725 6.934 2.309 1.00 7.41 C ATOM 796 C LEU A 50 1.011 7.443 1.078 1.00 8.27 C ATOM 797 O LEU A 50 -0.011 6.962 0.607 1.00 8.34 O ATOM 798 CB LEU A 50 2.371 5.513 1.939 1.00 7.13 C ATOM 799 CG LEU A 50 2.752 4.548 3.135 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.325 3.183 2.633 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.643 5.180 4.206 1.00 9.11 C ATOM 0 H LEU A 50 0.639 5.871 3.744 1.00 6.51 H new ATOM 0 HA LEU A 50 2.481 7.672 2.578 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.672 4.985 1.291 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.273 5.696 1.354 1.00 7.13 H new ATOM 0 HG LEU A 50 1.806 4.348 3.638 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.572 2.555 3.489 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.580 2.680 2.017 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.224 3.361 2.042 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.852 4.446 4.985 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.580 5.507 3.754 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.133 6.038 4.644 1.00 9.11 H new ATOM 813 N GLU A 51 1.590 8.597 0.566 1.00 9.43 N ATOM 814 CA GLU A 51 1.097 9.349 -0.552 1.00 11.90 C ATOM 815 C GLU A 51 1.392 8.583 -1.828 1.00 11.49 C ATOM 816 O GLU A 51 2.444 7.963 -2.137 1.00 9.88 O ATOM 817 CB GLU A 51 1.613 10.828 -0.651 1.00 16.56 C ATOM 818 CG GLU A 51 1.100 11.845 0.413 1.00 26.06 C ATOM 819 CD GLU A 51 1.528 13.271 0.304 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.743 13.506 0.606 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.733 14.256 0.095 1.00 32.13 O ATOM 0 H GLU A 51 2.436 9.001 0.967 1.00 9.43 H new ATOM 0 HA GLU A 51 0.023 9.456 -0.397 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.702 10.808 -0.599 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.348 11.211 -1.637 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.010 11.824 0.392 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.407 11.481 1.394 1.00 26.06 H new ATOM 828 N ASP A 52 0.389 8.621 -2.660 1.00 12.71 N ATOM 829 CA ASP A 52 0.291 7.862 -3.935 1.00 16.56 C ATOM 830 C ASP A 52 1.421 8.094 -4.871 1.00 15.83 C ATOM 831 O ASP A 52 2.056 7.138 -5.362 1.00 17.21 O ATOM 832 CB ASP A 52 -1.005 8.187 -4.729 1.00 21.05 C ATOM 833 CG ASP A 52 -2.143 8.221 -3.764 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.416 7.208 -3.089 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.791 9.290 -3.746 1.00 25.82 O ATOM 0 H ASP A 52 -0.433 9.199 -2.486 1.00 12.71 H new ATOM 0 HA ASP A 52 0.300 6.825 -3.599 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.909 9.146 -5.238 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.180 7.434 -5.497 1.00 21.05 H new ATOM 840 N GLY A 53 1.732 9.359 -5.140 1.00 15.00 N ATOM 841 CA GLY A 53 2.742 9.604 -6.159 1.00 11.77 C ATOM 842 C GLY A 53 4.150 9.588 -5.657 1.00 11.10 C ATOM 843 O GLY A 53 5.000 10.350 -6.135 1.00 11.25 O ATOM 0 H GLY A 53 1.327 10.184 -4.697 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.640 8.851 -6.941 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.546 10.572 -6.621 1.00 11.77 H new ATOM 847 N ARG A 54 4.486 8.726 -4.680 1.00 8.53 N ATOM 848 CA ARG A 54 5.832 8.665 -4.158 1.00 9.05 C ATOM 849 C ARG A 54 6.173 7.168 -4.199 1.00 8.96 C ATOM 850 O ARG A 54 5.260 6.382 -4.336 1.00 11.60 O ATOM 851 CB ARG A 54 5.877 9.103 -2.695 1.00 7.97 C ATOM 852 CG ARG A 54 5.201 10.491 -2.397 1.00 9.62 C ATOM 853 CD ARG A 54 5.791 11.266 -1.178 1.00 12.20 C ATOM 854 NE ARG A 54 4.981 12.563 -0.993 1.00 18.23 N ATOM 855 CZ ARG A 54 5.083 13.718 -1.648 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.110 14.076 -2.410 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.076 14.545 -1.360 1.00 23.38 N ATOM 0 H ARG A 54 3.835 8.071 -4.248 1.00 8.53 H new ATOM 0 HA ARG A 54 6.508 9.307 -4.724 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.390 8.340 -2.088 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.918 9.147 -2.376 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.289 11.118 -3.284 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.137 10.330 -2.225 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.739 10.654 -0.278 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.843 11.496 -1.347 1.00 12.20 H new ATOM 0 HE ARG A 54 4.266 12.533 -0.266 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.902 13.444 -2.528 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.107 14.983 -2.877 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.350 14.256 -0.705 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.033 15.467 -1.795 1.00 23.38 H new ATOM 871 N THR A 55 7.434 6.742 -4.071 1.00 9.05 N ATOM 872 CA THR A 55 7.950 5.409 -4.042 1.00 9.03 C ATOM 873 C THR A 55 8.098 4.717 -2.674 1.00 8.15 C ATOM 874 O THR A 55 8.096 5.306 -1.610 1.00 5.91 O ATOM 875 CB THR A 55 9.194 5.232 -4.898 1.00 11.15 C ATOM 876 OG1 THR A 55 10.300 5.936 -4.312 1.00 11.95 O ATOM 877 CG2 THR A 55 9.021 5.720 -6.315 1.00 11.71 C ATOM 0 H THR A 55 8.190 7.420 -3.975 1.00 9.05 H new ATOM 0 HA THR A 55 7.124 4.862 -4.497 1.00 9.03 H new ATOM 0 HB THR A 55 9.382 4.159 -4.935 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.146 6.901 -4.379 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.946 5.563 -6.869 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.213 5.167 -6.794 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.778 6.783 -6.307 1.00 11.71 H new ATOM 885 N LEU A 56 8.179 3.359 -2.645 1.00 6.91 N ATOM 886 CA LEU A 56 8.460 2.605 -1.465 1.00 8.29 C ATOM 887 C LEU A 56 9.875 3.089 -0.842 1.00 8.05 C ATOM 888 O LEU A 56 10.114 3.158 0.367 1.00 10.17 O ATOM 889 CB LEU A 56 8.335 1.097 -1.801 1.00 6.60 C ATOM 890 CG LEU A 56 6.945 0.531 -2.050 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.068 -0.691 -2.958 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.131 0.319 -0.761 1.00 8.64 C ATOM 0 H LEU A 56 8.043 2.779 -3.473 1.00 6.91 H new ATOM 0 HA LEU A 56 7.738 2.782 -0.668 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.938 0.902 -2.688 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.782 0.535 -0.981 1.00 6.60 H new ATOM 0 HG LEU A 56 6.340 1.267 -2.579 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.078 -1.107 -3.145 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.522 -0.397 -3.904 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.692 -1.443 -2.474 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.151 -0.086 -1.012 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.656 -0.379 -0.110 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.008 1.272 -0.247 1.00 8.64 H new ATOM 904 N SER A 57 10.897 3.383 -1.690 1.00 8.92 N ATOM 905 CA SER A 57 12.230 3.876 -1.315 1.00 9.00 C ATOM 906 C SER A 57 12.237 5.200 -0.537 1.00 9.44 C ATOM 907 O SER A 57 12.972 5.311 0.446 1.00 10.91 O ATOM 908 CB SER A 57 13.083 3.974 -2.600 1.00 10.32 C ATOM 909 OG SER A 57 14.482 4.253 -2.413 1.00 13.59 O ATOM 0 H SER A 57 10.799 3.274 -2.699 1.00 8.92 H new ATOM 0 HA SER A 57 12.655 3.160 -0.611 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.991 3.035 -3.145 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.660 4.753 -3.234 1.00 10.32 H new ATOM 0 HG SER A 57 14.927 4.292 -3.285 1.00 13.59 H new ATOM 915 N ASP A 58 11.363 6.153 -0.926 1.00 9.11 N ATOM 916 CA ASP A 58 11.140 7.464 -0.311 1.00 7.91 C ATOM 917 C ASP A 58 10.757 7.260 1.115 1.00 9.12 C ATOM 918 O ASP A 58 11.275 7.920 1.955 1.00 8.61 O ATOM 919 CB ASP A 58 10.007 8.172 -1.097 1.00 8.41 C ATOM 920 CG ASP A 58 10.486 8.513 -2.516 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.701 8.861 -2.689 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.698 8.392 -3.471 1.00 11.70 O ATOM 0 H ASP A 58 10.757 6.009 -1.734 1.00 9.11 H new ATOM 0 HA ASP A 58 12.038 8.082 -0.343 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.129 7.528 -1.146 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.706 9.082 -0.577 1.00 8.41 H new ATOM 927 N TYR A 59 9.889 6.295 1.399 1.00 7.97 N ATOM 928 CA TYR A 59 9.304 6.095 2.745 1.00 8.45 C ATOM 929 C TYR A 59 10.205 5.115 3.495 1.00 10.98 C ATOM 930 O TYR A 59 9.905 4.700 4.625 1.00 12.95 O ATOM 931 CB TYR A 59 7.875 5.542 2.569 1.00 7.94 C ATOM 932 CG TYR A 59 6.957 6.724 2.159 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.830 7.839 3.031 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.123 6.656 1.058 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.935 8.883 2.739 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.177 7.736 0.737 1.00 6.52 C ATOM 937 CZ TYR A 59 5.157 8.829 1.560 1.00 6.76 C ATOM 938 OH TYR A 59 4.119 9.788 1.381 1.00 7.63 O ATOM 0 H TYR A 59 9.562 5.620 0.708 1.00 7.97 H new ATOM 0 HA TYR A 59 9.242 7.022 3.315 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.858 4.763 1.807 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.524 5.089 3.496 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.428 7.885 3.929 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.167 5.788 0.417 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.842 9.722 3.412 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.521 7.669 -0.118 1.00 6.52 H new ATOM 0 HH TYR A 59 4.473 10.687 1.543 1.00 7.63 H new ATOM 948 N ASN A 60 11.285 4.739 2.870 1.00 12.38 N ATOM 949 CA ASN A 60 12.329 3.769 3.131 1.00 13.94 C ATOM 950 C ASN A 60 11.774 2.438 3.454 1.00 14.16 C ATOM 951 O ASN A 60 12.244 1.818 4.458 1.00 14.26 O ATOM 952 CB ASN A 60 13.141 4.299 4.376 1.00 19.23 C ATOM 953 CG ASN A 60 13.632 5.663 4.185 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.277 6.021 3.185 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.381 6.484 5.194 1.00 24.09 N ATOM 0 H ASN A 60 11.495 5.201 1.985 1.00 12.38 H new ATOM 0 HA ASN A 60 12.953 3.657 2.244 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.506 4.266 5.261 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.985 3.636 4.564 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.721 7.445 5.166 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.848 6.155 5.999 1.00 24.09 H new ATOM 962 N ILE A 61 10.926 1.843 2.578 1.00 11.08 N ATOM 963 CA ILE A 61 10.307 0.563 2.846 1.00 11.78 C ATOM 964 C ILE A 61 11.142 -0.428 2.083 1.00 13.74 C ATOM 965 O ILE A 61 11.371 -0.370 0.882 1.00 14.60 O ATOM 966 CB ILE A 61 8.871 0.584 2.301 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.000 1.639 3.050 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.191 -0.784 2.387 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.842 2.160 2.238 1.00 11.42 C ATOM 0 H ILE A 61 10.667 2.250 1.679 1.00 11.08 H new ATOM 0 HA ILE A 61 10.258 0.320 3.908 1.00 11.78 H new ATOM 0 HB ILE A 61 8.951 0.857 1.249 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.617 1.194 3.968 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.633 2.477 3.342 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.179 -0.713 1.989 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.759 -1.510 1.806 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.150 -1.105 3.428 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.284 2.889 2.826 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.218 2.636 1.332 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.186 1.333 1.968 1.00 11.42 H new ATOM 981 N GLN A 62 11.727 -1.374 2.766 1.00 13.97 N ATOM 982 CA GLN A 62 12.585 -2.336 2.136 1.00 15.52 C ATOM 983 C GLN A 62 12.116 -3.739 2.523 1.00 13.94 C ATOM 984 O GLN A 62 11.185 -3.835 3.362 1.00 12.15 O ATOM 985 CB GLN A 62 14.030 -2.113 2.541 1.00 19.53 C ATOM 986 CG GLN A 62 14.543 -0.651 2.519 1.00 26.38 C ATOM 987 CD GLN A 62 16.044 -0.673 2.455 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.824 -0.495 3.422 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.586 -0.857 1.231 1.00 32.71 N ATOM 0 H GLN A 62 11.622 -1.498 3.773 1.00 13.97 H new ATOM 0 HA GLN A 62 12.531 -2.223 1.053 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.165 -2.505 3.549 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.663 -2.705 1.881 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.135 -0.119 1.659 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.210 -0.119 3.410 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.982 -1.005 0.423 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.599 -0.848 1.115 1.00 32.71 H new ATOM 998 N LYS A 63 12.681 -4.764 1.917 1.00 11.73 N ATOM 999 CA LYS A 63 12.324 -6.180 1.929 1.00 11.97 C ATOM 1000 C LYS A 63 11.509 -6.691 3.141 1.00 10.41 C ATOM 1001 O LYS A 63 11.959 -6.699 4.283 1.00 9.59 O ATOM 1002 CB LYS A 63 13.650 -7.031 1.648 1.00 13.73 C ATOM 1003 CG LYS A 63 13.457 -8.535 1.846 1.00 16.98 C ATOM 1004 CD LYS A 63 14.604 -9.446 1.384 1.00 20.19 C ATOM 1005 CE LYS A 63 16.016 -9.222 1.999 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.291 -9.927 3.249 1.00 25.97 N ATOM 0 H LYS A 63 13.502 -4.611 1.332 1.00 11.73 H new ATOM 0 HA LYS A 63 11.596 -6.323 1.130 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.983 -6.846 0.627 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.443 -6.683 2.310 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.283 -8.719 2.906 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.552 -8.834 1.318 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.313 -10.477 1.587 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.693 -9.347 0.302 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.762 -9.523 1.264 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.150 -8.154 2.171 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.256 -9.706 3.567 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.610 -9.626 3.975 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.203 -10.952 3.096 1.00 25.97 H new ATOM 1020 N GLU A 64 10.281 -7.291 2.897 1.00 10.04 N ATOM 1021 CA GLU A 64 9.499 -8.035 3.913 1.00 10.94 C ATOM 1022 C GLU A 64 9.069 -7.199 5.060 1.00 9.74 C ATOM 1023 O GLU A 64 9.047 -7.614 6.221 1.00 9.42 O ATOM 1024 CB GLU A 64 10.207 -9.372 4.256 1.00 18.31 C ATOM 1025 CG GLU A 64 10.071 -10.464 3.139 1.00 24.16 C ATOM 1026 CD GLU A 64 10.414 -11.893 3.559 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.122 -12.232 4.685 1.00 32.61 O ATOM 1028 OE2 GLU A 64 10.987 -12.672 2.778 1.00 31.72 O ATOM 0 H GLU A 64 9.826 -7.259 1.985 1.00 10.04 H new ATOM 0 HA GLU A 64 8.537 -8.317 3.485 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.265 -9.177 4.434 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.794 -9.763 5.186 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.046 -10.451 2.768 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.716 -10.186 2.305 1.00 24.16 H new ATOM 1035 N SER A 65 8.663 -5.960 4.716 1.00 6.85 N ATOM 1036 CA SER A 65 8.015 -5.025 5.545 1.00 6.90 C ATOM 1037 C SER A 65 6.530 -5.256 5.588 1.00 4.72 C ATOM 1038 O SER A 65 5.900 -5.668 4.563 1.00 3.91 O ATOM 1039 CB SER A 65 8.101 -3.566 4.958 1.00 7.28 C ATOM 1040 OG SER A 65 9.313 -2.917 5.185 1.00 10.56 O ATOM 0 H SER A 65 8.808 -5.598 3.774 1.00 6.85 H new ATOM 0 HA SER A 65 8.505 -5.137 6.512 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.924 -3.610 3.883 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.298 -2.968 5.389 1.00 7.28 H new ATOM 0 HG SER A 65 9.981 -3.238 4.544 1.00 10.56 H new ATOM 1046 N THR A 66 5.885 -4.954 6.706 1.00 4.48 N ATOM 1047 CA THR A 66 4.374 -4.983 6.781 1.00 3.80 C ATOM 1048 C THR A 66 3.800 -3.589 6.546 1.00 4.60 C ATOM 1049 O THR A 66 4.155 -2.646 7.245 1.00 5.33 O ATOM 1050 CB THR A 66 3.935 -5.500 8.199 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.234 -6.879 8.276 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.410 -5.481 8.322 1.00 3.40 C ATOM 0 H THR A 66 6.346 -4.687 7.576 1.00 4.48 H new ATOM 0 HA THR A 66 3.994 -5.651 6.008 1.00 3.80 H new ATOM 0 HB THR A 66 4.429 -4.881 8.948 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.969 -7.223 9.155 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.120 -5.842 9.309 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.047 -4.462 8.187 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.975 -6.126 7.558 1.00 3.40 H new ATOM 1060 N LEU A 67 2.992 -3.364 5.462 1.00 4.17 N ATOM 1061 CA LEU A 67 2.249 -2.140 5.177 1.00 3.85 C ATOM 1062 C LEU A 67 0.795 -2.427 5.657 1.00 3.80 C ATOM 1063 O LEU A 67 0.256 -3.511 5.539 1.00 5.54 O ATOM 1064 CB LEU A 67 2.258 -1.692 3.687 1.00 7.18 C ATOM 1065 CG LEU A 67 3.631 -1.737 3.057 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.615 -1.413 1.489 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.616 -0.737 3.719 1.00 11.66 C ATOM 0 H LEU A 67 2.850 -4.076 4.746 1.00 4.17 H new ATOM 0 HA LEU A 67 2.724 -1.306 5.693 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.584 -2.332 3.118 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.867 -0.677 3.618 1.00 7.18 H new ATOM 0 HG LEU A 67 3.963 -2.763 3.216 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.631 -1.462 1.097 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.992 -2.143 0.973 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.211 -0.413 1.328 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.588 -0.807 3.231 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.230 0.277 3.614 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.722 -0.977 4.777 1.00 11.66 H new ATOM 1079 N HIS A 68 0.091 -1.410 6.265 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.199 -1.584 6.871 1.00 4.17 C ATOM 1081 C HIS A 68 -2.245 -0.966 6.015 1.00 5.32 C ATOM 1082 O HIS A 68 -2.204 0.233 5.764 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.215 -0.937 8.301 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.009 -1.341 9.100 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.193 -0.699 9.086 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.279 -2.523 9.812 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.132 -1.469 9.800 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.573 -2.601 10.220 1.00 16.30 N ATOM 0 H HIS A 68 0.442 -0.454 6.327 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.406 -2.650 6.969 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.246 0.149 8.210 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.120 -1.239 8.828 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.382 0.195 8.632 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.455 -3.289 10.013 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.157 -1.182 9.980 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.198 -1.702 5.507 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.155 -1.248 4.528 1.00 3.97 C ATOM 1098 C LEU A 69 -5.457 -0.959 5.256 1.00 5.07 C ATOM 1099 O LEU A 69 -6.215 -1.861 5.696 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.375 -2.297 3.438 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.511 -2.074 2.463 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.481 -0.661 1.754 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.462 -3.175 1.354 1.00 9.96 C ATOM 0 H LEU A 69 -3.336 -2.677 5.775 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.781 -0.350 4.035 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.452 -2.382 2.864 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.536 -3.258 3.926 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.428 -2.122 3.051 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.327 -0.578 1.071 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.544 0.125 2.506 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.552 -0.554 1.195 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.279 -3.018 0.649 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.510 -3.117 0.825 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.563 -4.159 1.813 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.676 0.388 5.457 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.932 0.929 5.763 1.00 6.26 C ATOM 1117 C VAL A 70 -7.786 1.061 4.529 1.00 9.22 C ATOM 1118 O VAL A 70 -7.372 1.531 3.440 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.818 2.326 6.400 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.167 2.798 6.956 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.702 2.243 7.477 1.00 8.54 C ATOM 0 H VAL A 70 -4.935 1.087 5.396 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.390 0.238 6.471 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.547 3.079 5.660 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.052 3.787 7.399 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.897 2.845 6.148 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.512 2.098 7.717 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.586 3.215 7.956 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.974 1.499 8.226 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.762 1.957 7.005 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.037 0.687 4.650 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.035 0.770 3.584 1.00 16.06 C ATOM 1133 C LEU A 71 -11.028 1.818 3.882 1.00 18.09 C ATOM 1134 O LEU A 71 -11.474 1.958 5.047 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.756 -0.515 3.274 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.761 -1.517 2.598 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.506 -2.805 2.228 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.116 -0.933 1.281 1.00 19.57 C ATOM 0 H LEU A 71 -9.411 0.302 5.517 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.457 1.015 2.693 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.161 -0.948 4.189 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.600 -0.321 2.612 1.00 17.10 H new ATOM 0 HG LEU A 71 -8.965 -1.707 3.317 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.814 -3.503 1.757 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.921 -3.257 3.129 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.314 -2.572 1.534 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.434 -1.668 0.853 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.902 -0.704 0.561 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.565 -0.023 1.518 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.355 2.666 2.875 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.208 3.816 2.952 1.00 25.83 C ATOM 1152 C ARG A 72 -13.489 3.696 2.213 1.00 27.74 C ATOM 1153 O ARG A 72 -13.499 3.394 1.027 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.426 5.024 2.292 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.141 6.387 2.543 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.455 7.506 1.850 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.217 8.749 2.205 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.006 9.954 1.639 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.068 10.117 0.738 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.808 10.975 2.010 1.00 35.02 N ATOM 0 H ARG A 72 -10.989 2.530 1.933 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.453 3.946 4.006 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.414 5.065 2.696 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.335 4.854 1.219 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.173 6.325 2.199 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.174 6.588 3.614 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.415 7.582 2.169 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.447 7.349 0.771 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.941 8.678 2.920 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.487 9.327 0.457 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.919 11.034 0.317 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.545 10.821 2.698 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.677 11.901 1.602 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.602 3.955 2.889 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.973 4.149 2.340 1.00 30.76 C ATOM 1176 C LEU A 73 -16.620 5.301 3.117 1.00 32.18 C ATOM 1177 O LEU A 73 -16.638 5.326 4.364 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.903 2.934 2.372 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.727 2.011 1.139 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.320 0.582 1.386 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.274 2.507 -0.149 1.00 29.11 C ATOM 0 H LEU A 73 -14.589 4.045 3.905 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.843 4.354 1.277 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.713 2.361 3.279 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.937 3.275 2.421 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.643 1.989 1.031 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.175 -0.031 0.496 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.813 0.119 2.233 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.386 0.662 1.601 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.087 1.771 -0.931 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.348 2.667 -0.051 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.789 3.447 -0.412 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.188 6.283 2.466 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.879 7.465 3.024 1.00 35.33 C ATOM 1195 C ARG A 74 -19.115 7.276 3.962 1.00 36.22 C ATOM 1196 O ARG A 74 -19.308 8.098 4.895 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.127 8.488 1.926 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.869 9.058 1.200 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.953 10.548 0.842 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.631 10.933 0.109 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.023 12.114 0.163 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.441 13.158 0.860 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.002 12.295 -0.682 1.00 41.93 N ATOM 0 H ARG A 74 -17.191 6.298 1.446 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.162 7.830 3.760 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.775 8.032 1.177 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.678 9.323 2.358 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.997 8.900 1.835 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.705 8.488 0.286 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.815 10.740 0.203 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.082 11.151 1.741 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.193 10.212 -0.465 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.295 13.092 1.414 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.909 14.028 0.843 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.730 11.548 -1.320 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.496 13.180 -0.688 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.955 6.202 3.753 1.00 36.31 N ATOM 1218 CA GLY A 75 -20.945 5.852 4.741 1.00 36.07 C ATOM 1219 C GLY A 75 -20.621 4.642 5.609 1.00 36.16 C ATOM 1220 O GLY A 75 -21.503 4.052 6.224 1.00 36.26 O ATOM 0 H GLY A 75 -19.940 5.605 2.926 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -21.099 6.712 5.393 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -21.890 5.666 4.230 1.00 36.07 H new ATOM 1224 N GLY A 76 -19.351 4.148 5.599 1.00 36.05 N ATOM 1225 CA GLY A 76 -18.791 3.036 6.325 1.00 36.19 C ATOM 1226 C GLY A 76 -17.373 3.459 6.663 1.00 36.20 C ATOM 1227 O GLY A 76 -17.243 4.421 7.487 1.00 0.00 O ATOM 1228 OXT GLY A 76 -16.435 2.751 6.203 1.00 0.00 O ATOM 0 H GLY A 76 -18.642 4.585 5.011 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -19.365 2.825 7.227 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -18.799 2.128 5.722 1.00 36.19 H new TER 1232 GLY A 76