USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 130:sc= 1.22 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.01 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.0341 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.608 K(o=0.64,f=-4.7!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ -169:sc= 0.315 (180deg=-0.0379) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0.29 USER MOD Single : A 1 MET CE :methyl 160:sc= -0.334 (180deg=-0.839) USER MOD Single : A 1 MET N :NH3+ -176:sc= 1.09 (180deg=1.07) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0507 USER MOD Single : A 11 LYS NZ :NH3+ -107:sc= 1.14 (180deg=-1.34!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0452 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 1.76 (180deg=1.51) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -118:sc= 0.416 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0233 K(o=-0.023,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= 1.48 K(o=1.5,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0539 X(o=-0.054,f=-0.48) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.947 USER MOD Single : A 60 ASN : amide:sc= -0.155 K(o=-0.15,f=-0.98) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 168:sc=-0.00509 (180deg=-0.164) USER MOD Single : A 65 SER OG : rot 82:sc= 1.2 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0894 X(o=-0.089,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.496 -6.853 -5.231 1.00 9.67 N ATOM 2 CA MET A 1 11.513 -6.490 -3.840 1.00 10.38 C ATOM 3 C MET A 1 10.204 -6.873 -3.227 1.00 9.62 C ATOM 4 O MET A 1 9.070 -6.662 -3.733 1.00 9.62 O ATOM 5 CB MET A 1 11.661 -4.984 -3.606 1.00 13.77 C ATOM 6 CG MET A 1 11.866 -4.581 -2.154 1.00 16.29 C ATOM 7 SD MET A 1 12.151 -2.757 -2.049 1.00 17.17 S ATOM 8 CE MET A 1 10.415 -2.314 -2.310 1.00 16.11 C ATOM 0 H1 MET A 1 12.425 -6.654 -5.653 1.00 9.67 H new ATOM 0 H2 MET A 1 11.284 -7.867 -5.323 1.00 9.67 H new ATOM 0 H3 MET A 1 10.766 -6.301 -5.725 1.00 9.67 H new ATOM 0 HA MET A 1 12.369 -7.004 -3.402 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.505 -4.621 -4.192 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.771 -4.482 -3.985 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.993 -4.857 -1.563 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.717 -5.117 -1.734 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.240 -1.301 -1.949 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.182 -2.365 -3.374 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.776 -3.009 -1.765 1.00 16.11 H new ATOM 20 N GLN A 2 10.244 -7.575 -2.052 1.00 9.27 N ATOM 21 CA GLN A 2 9.029 -8.119 -1.391 1.00 9.07 C ATOM 22 C GLN A 2 8.473 -7.168 -0.309 1.00 8.72 C ATOM 23 O GLN A 2 9.236 -6.534 0.428 1.00 8.22 O ATOM 24 CB GLN A 2 9.414 -9.481 -0.726 1.00 14.46 C ATOM 25 CG GLN A 2 8.358 -10.081 0.256 1.00 17.01 C ATOM 26 CD GLN A 2 8.739 -11.453 0.675 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.558 -11.599 1.624 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.202 -12.508 0.037 1.00 19.49 N ATOM 0 H GLN A 2 11.109 -7.773 -1.549 1.00 9.27 H new ATOM 0 HA GLN A 2 8.251 -8.242 -2.144 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.603 -10.209 -1.515 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.351 -9.348 -0.185 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.268 -9.441 1.134 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.380 -10.102 -0.225 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.542 -12.360 -0.727 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.454 -13.456 0.317 1.00 19.49 H new ATOM 37 N ILE A 3 7.122 -7.033 -0.200 1.00 5.87 N ATOM 38 CA ILE A 3 6.419 -6.356 0.869 1.00 5.07 C ATOM 39 C ILE A 3 5.216 -7.208 1.267 1.00 4.01 C ATOM 40 O ILE A 3 4.808 -8.105 0.545 1.00 4.61 O ATOM 41 CB ILE A 3 6.069 -4.887 0.491 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.165 -4.778 -0.726 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.252 -3.903 0.403 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.711 -3.375 -0.989 1.00 10.83 C ATOM 0 H ILE A 3 6.487 -7.419 -0.898 1.00 5.87 H new ATOM 0 HA ILE A 3 7.060 -6.256 1.745 1.00 5.07 H new ATOM 0 HB ILE A 3 5.505 -4.556 1.363 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.695 -5.153 -1.601 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.293 -5.416 -0.583 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.883 -2.914 0.133 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.755 -3.851 1.369 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.956 -4.247 -0.355 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.069 -3.359 -1.870 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.155 -3.005 -0.128 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.579 -2.738 -1.161 1.00 10.83 H new ATOM 56 N PHE A 4 4.632 -6.901 2.427 1.00 4.55 N ATOM 57 CA PHE A 4 3.422 -7.484 2.997 1.00 4.68 C ATOM 58 C PHE A 4 2.393 -6.353 3.138 1.00 5.30 C ATOM 59 O PHE A 4 2.661 -5.257 3.618 1.00 5.58 O ATOM 60 CB PHE A 4 3.691 -8.248 4.340 1.00 4.83 C ATOM 61 CG PHE A 4 4.842 -9.193 4.309 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.738 -10.411 3.670 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.006 -8.848 5.007 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.742 -11.405 3.888 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.985 -9.797 5.132 1.00 10.61 C ATOM 66 CZ PHE A 4 6.934 -11.095 4.661 1.00 8.90 C ATOM 0 H PHE A 4 5.025 -6.184 3.036 1.00 4.55 H new ATOM 0 HA PHE A 4 3.029 -8.255 2.335 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.863 -7.515 5.129 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.793 -8.803 4.611 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.906 -10.612 3.011 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.128 -7.863 5.434 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.614 -12.395 3.475 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.886 -9.502 5.650 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.713 -11.818 4.851 1.00 8.90 H new ATOM 76 N VAL A 5 1.084 -6.662 2.853 1.00 4.44 N ATOM 77 CA VAL A 5 -0.045 -5.678 3.098 1.00 3.87 C ATOM 78 C VAL A 5 -1.128 -6.377 3.928 1.00 4.93 C ATOM 79 O VAL A 5 -1.479 -7.536 3.665 1.00 6.84 O ATOM 80 CB VAL A 5 -0.621 -5.183 1.786 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.882 -4.344 1.975 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.554 -4.367 1.063 1.00 9.13 C ATOM 0 H VAL A 5 0.784 -7.556 2.465 1.00 4.44 H new ATOM 0 HA VAL A 5 0.336 -4.812 3.639 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.949 -6.021 1.170 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.250 -4.017 1.003 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.647 -4.943 2.470 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.651 -3.472 2.587 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.196 -3.984 0.107 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.861 -3.534 1.696 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.405 -5.027 0.894 1.00 9.13 H new ATOM 92 N LYS A 6 -1.631 -5.757 5.025 1.00 6.04 N ATOM 93 CA LYS A 6 -2.620 -6.281 5.930 1.00 6.12 C ATOM 94 C LYS A 6 -3.922 -5.568 5.816 1.00 6.57 C ATOM 95 O LYS A 6 -4.050 -4.383 6.035 1.00 5.76 O ATOM 96 CB LYS A 6 -2.192 -6.170 7.424 1.00 7.45 C ATOM 97 CG LYS A 6 -1.195 -7.220 7.773 1.00 11.12 C ATOM 98 CD LYS A 6 -0.933 -7.015 9.248 1.00 14.54 C ATOM 99 CE LYS A 6 -0.189 -8.107 10.052 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.948 -9.322 10.016 1.00 20.55 N ATOM 0 H LYS A 6 -1.322 -4.823 5.295 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.720 -7.327 5.640 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.768 -5.184 7.612 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -3.068 -6.268 8.065 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.583 -8.219 7.574 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.282 -7.111 7.188 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.366 -6.090 9.353 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.897 -6.855 9.731 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.803 -8.272 9.631 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.048 -7.783 11.083 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.554 -9.998 10.701 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.939 -9.120 10.260 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.903 -9.731 9.061 1.00 20.55 H new ATOM 114 N THR A 7 -4.958 -6.399 5.606 1.00 7.41 N ATOM 115 CA THR A 7 -6.381 -6.018 5.454 1.00 7.48 C ATOM 116 C THR A 7 -7.199 -6.141 6.771 1.00 8.75 C ATOM 117 O THR A 7 -6.760 -6.529 7.855 1.00 8.58 O ATOM 118 CB THR A 7 -7.087 -6.678 4.262 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.569 -7.994 4.479 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.048 -6.838 3.177 1.00 9.17 C ATOM 0 H THR A 7 -4.823 -7.407 5.533 1.00 7.41 H new ATOM 0 HA THR A 7 -6.346 -4.955 5.215 1.00 7.48 H new ATOM 0 HB THR A 7 -7.942 -6.039 4.038 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.002 -8.323 3.663 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.503 -7.305 2.304 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.656 -5.859 2.902 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.235 -7.465 3.542 1.00 9.17 H new ATOM 128 N LEU A 8 -8.450 -5.631 6.677 1.00 9.84 N ATOM 129 CA LEU A 8 -9.410 -5.453 7.809 1.00 14.15 C ATOM 130 C LEU A 8 -9.927 -6.668 8.605 1.00 17.37 C ATOM 131 O LEU A 8 -10.186 -6.536 9.827 1.00 17.01 O ATOM 132 CB LEU A 8 -10.639 -4.715 7.253 1.00 16.63 C ATOM 133 CG LEU A 8 -10.339 -3.296 6.749 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.567 -2.793 5.942 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.096 -2.250 7.928 1.00 18.59 C ATOM 0 H LEU A 8 -8.838 -5.320 5.786 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.805 -4.929 8.549 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -11.061 -5.299 6.435 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.400 -4.660 8.031 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.430 -3.357 6.151 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.373 -1.785 5.575 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.745 -3.459 5.097 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.446 -2.782 6.586 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.889 -1.267 7.505 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.986 -2.195 8.555 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.247 -2.572 8.531 1.00 18.59 H new ATOM 147 N THR A 9 -10.046 -7.866 7.990 1.00 18.33 N ATOM 148 CA THR A 9 -10.418 -9.136 8.582 1.00 19.24 C ATOM 149 C THR A 9 -9.163 -9.889 9.103 1.00 19.48 C ATOM 150 O THR A 9 -9.249 -10.997 9.595 1.00 23.14 O ATOM 151 CB THR A 9 -11.001 -10.106 7.488 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.220 -10.067 6.262 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.452 -9.515 7.240 1.00 19.70 C ATOM 0 H THR A 9 -9.867 -7.959 6.990 1.00 18.33 H new ATOM 0 HA THR A 9 -11.132 -8.905 9.372 1.00 19.24 H new ATOM 0 HB THR A 9 -10.994 -11.150 7.801 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.610 -10.682 5.606 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.965 -10.114 6.487 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.019 -9.539 8.171 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.371 -8.485 6.891 1.00 19.70 H new ATOM 161 N GLY A 10 -7.933 -9.275 9.000 1.00 19.43 N ATOM 162 CA GLY A 10 -6.709 -9.985 9.537 1.00 18.74 C ATOM 163 C GLY A 10 -5.977 -10.768 8.491 1.00 17.62 C ATOM 164 O GLY A 10 -5.131 -11.577 8.809 1.00 19.74 O ATOM 0 H GLY A 10 -7.765 -8.359 8.583 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.032 -9.250 9.972 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.010 -10.657 10.341 1.00 18.74 H new ATOM 168 N LYS A 11 -6.333 -10.636 7.218 1.00 13.56 N ATOM 169 CA LYS A 11 -5.575 -11.234 6.122 1.00 11.91 C ATOM 170 C LYS A 11 -4.275 -10.403 5.865 1.00 10.18 C ATOM 171 O LYS A 11 -4.181 -9.177 5.960 1.00 9.10 O ATOM 172 CB LYS A 11 -6.499 -11.243 4.898 1.00 13.43 C ATOM 173 CG LYS A 11 -6.022 -12.019 3.635 1.00 16.69 C ATOM 174 CD LYS A 11 -7.026 -11.989 2.534 1.00 17.92 C ATOM 175 CE LYS A 11 -6.666 -12.704 1.214 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.659 -12.432 0.227 1.00 21.93 N ATOM 0 H LYS A 11 -7.154 -10.112 6.916 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.259 -12.251 6.353 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.458 -11.660 5.205 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.680 -10.208 4.607 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.086 -11.589 3.280 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.815 -13.054 3.905 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.950 -12.427 2.911 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.239 -10.945 2.303 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.690 -12.368 0.863 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.592 -13.779 1.381 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.240 -13.281 0.075 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.265 -11.651 0.551 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.197 -12.164 -0.666 1.00 21.93 H new ATOM 190 N THR A 12 -3.224 -11.134 5.384 1.00 9.63 N ATOM 191 CA THR A 12 -1.925 -10.564 4.962 1.00 9.85 C ATOM 192 C THR A 12 -1.575 -11.032 3.523 1.00 11.66 C ATOM 193 O THR A 12 -1.423 -12.237 3.221 1.00 12.33 O ATOM 194 CB THR A 12 -0.719 -10.941 5.801 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.857 -10.676 7.194 1.00 10.91 O ATOM 196 CG2 THR A 12 0.589 -10.170 5.434 1.00 9.63 C ATOM 0 H THR A 12 -3.266 -12.148 5.281 1.00 9.63 H new ATOM 0 HA THR A 12 -2.089 -9.491 5.063 1.00 9.85 H new ATOM 0 HB THR A 12 -0.656 -12.007 5.583 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.040 -10.948 7.661 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.400 -10.501 6.082 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.850 -10.370 4.395 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.431 -9.100 5.569 1.00 9.63 H new ATOM 204 N ILE A 13 -1.446 -10.062 2.631 1.00 10.42 N ATOM 205 CA ILE A 13 -1.164 -10.363 1.240 1.00 11.84 C ATOM 206 C ILE A 13 0.249 -10.002 0.838 1.00 10.55 C ATOM 207 O ILE A 13 0.860 -9.011 1.329 1.00 11.92 O ATOM 208 CB ILE A 13 -2.256 -9.830 0.295 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.238 -8.244 0.228 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.607 -10.403 0.753 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.010 -7.609 -0.896 1.00 16.46 C ATOM 0 H ILE A 13 -1.532 -9.068 2.845 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.205 -11.447 1.132 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.070 -10.159 -0.727 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.628 -7.859 1.170 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.200 -7.918 0.156 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.398 -10.039 0.097 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.574 -11.492 0.711 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.809 -10.085 1.776 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.920 -6.525 -0.832 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.610 -7.951 -1.851 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.060 -7.891 -0.821 1.00 16.46 H new ATOM 223 N THR A 14 0.888 -10.811 0.001 1.00 9.39 N ATOM 224 CA THR A 14 2.320 -10.614 -0.215 1.00 9.63 C ATOM 225 C THR A 14 2.456 -10.125 -1.620 1.00 11.20 C ATOM 226 O THR A 14 1.762 -10.636 -2.533 1.00 11.63 O ATOM 227 CB THR A 14 3.193 -11.842 -0.047 1.00 10.38 C ATOM 228 OG1 THR A 14 2.936 -12.586 1.105 1.00 16.30 O ATOM 229 CG2 THR A 14 4.680 -11.542 0.022 1.00 11.66 C ATOM 0 H THR A 14 0.463 -11.578 -0.520 1.00 9.39 H new ATOM 0 HA THR A 14 2.671 -9.921 0.550 1.00 9.63 H new ATOM 0 HB THR A 14 2.934 -12.402 -0.945 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.538 -13.359 1.137 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.234 -12.473 0.142 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.995 -11.049 -0.898 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.880 -10.888 0.871 1.00 11.66 H new ATOM 237 N LEU A 15 3.365 -9.183 -1.799 1.00 8.29 N ATOM 238 CA LEU A 15 3.485 -8.491 -3.035 1.00 9.03 C ATOM 239 C LEU A 15 4.938 -8.421 -3.376 1.00 8.59 C ATOM 240 O LEU A 15 5.756 -7.980 -2.518 1.00 7.79 O ATOM 241 CB LEU A 15 2.913 -6.992 -2.930 1.00 11.08 C ATOM 242 CG LEU A 15 1.408 -6.693 -3.036 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.553 -7.167 -1.886 1.00 15.88 C ATOM 244 CD2 LEU A 15 1.195 -5.211 -3.344 1.00 15.27 C ATOM 0 H LEU A 15 4.031 -8.889 -1.084 1.00 8.29 H new ATOM 0 HA LEU A 15 2.912 -9.021 -3.796 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.248 -6.592 -1.973 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.406 -6.410 -3.709 1.00 11.08 H new ATOM 0 HG LEU A 15 1.048 -7.301 -3.866 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.487 -6.900 -2.072 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.639 -8.249 -1.791 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.889 -6.694 -0.963 1.00 15.88 H new ATOM 0 HD21 LEU A 15 0.127 -5.005 -3.418 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.627 -4.608 -2.545 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.679 -4.962 -4.289 1.00 15.27 H new ATOM 256 N GLU A 16 5.150 -8.590 -4.700 1.00 11.04 N ATOM 257 CA GLU A 16 6.471 -8.460 -5.341 1.00 11.50 C ATOM 258 C GLU A 16 6.442 -7.266 -6.258 1.00 10.13 C ATOM 259 O GLU A 16 5.702 -7.161 -7.224 1.00 9.83 O ATOM 260 CB GLU A 16 6.842 -9.742 -6.175 1.00 17.22 C ATOM 261 CG GLU A 16 8.342 -9.848 -6.533 1.00 23.33 C ATOM 262 CD GLU A 16 8.753 -11.248 -6.904 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.089 -12.024 -6.023 1.00 28.86 O ATOM 264 OE2 GLU A 16 8.648 -11.655 -8.098 1.00 28.90 O ATOM 0 H GLU A 16 4.403 -8.822 -5.355 1.00 11.04 H new ATOM 0 HA GLU A 16 7.223 -8.338 -4.562 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.551 -10.627 -5.610 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.258 -9.745 -7.096 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.561 -9.177 -7.364 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.938 -9.511 -5.685 1.00 23.33 H new ATOM 271 N VAL A 17 7.244 -6.284 -5.939 1.00 8.99 N ATOM 272 CA VAL A 17 7.082 -4.928 -6.325 1.00 8.85 C ATOM 273 C VAL A 17 8.467 -4.398 -6.414 1.00 8.04 C ATOM 274 O VAL A 17 9.427 -5.098 -6.019 1.00 8.99 O ATOM 275 CB VAL A 17 6.322 -4.015 -5.377 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.870 -4.441 -5.257 1.00 12.05 C ATOM 277 CG2 VAL A 17 6.854 -3.976 -3.917 1.00 10.54 C ATOM 0 H VAL A 17 8.076 -6.431 -5.367 1.00 8.99 H new ATOM 0 HA VAL A 17 6.486 -4.930 -7.237 1.00 8.85 H new ATOM 0 HB VAL A 17 6.453 -3.032 -5.830 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.350 -3.771 -4.573 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.396 -4.398 -6.238 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.820 -5.460 -4.874 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.242 -3.296 -3.325 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.806 -4.976 -3.485 1.00 10.54 H new ATOM 0 HG23 VAL A 17 7.887 -3.629 -3.915 1.00 10.54 H new ATOM 287 N GLU A 18 8.721 -3.112 -6.921 1.00 7.29 N ATOM 288 CA GLU A 18 10.048 -2.599 -7.084 1.00 7.08 C ATOM 289 C GLU A 18 10.279 -1.460 -6.061 1.00 6.45 C ATOM 290 O GLU A 18 9.242 -0.961 -5.616 1.00 5.28 O ATOM 291 CB GLU A 18 10.354 -2.049 -8.526 1.00 10.28 C ATOM 292 CG GLU A 18 10.321 -3.076 -9.671 1.00 12.65 C ATOM 293 CD GLU A 18 11.337 -4.174 -9.405 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.473 -3.840 -9.087 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.147 -5.369 -9.667 1.00 14.33 O ATOM 0 H GLU A 18 7.987 -2.463 -7.205 1.00 7.29 H new ATOM 0 HA GLU A 18 10.722 -3.440 -6.920 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.634 -1.263 -8.752 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.340 -1.584 -8.512 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.323 -3.505 -9.759 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.542 -2.585 -10.619 1.00 12.65 H new ATOM 302 N PRO A 19 11.487 -1.128 -5.657 1.00 7.24 N ATOM 303 CA PRO A 19 11.718 0.093 -4.914 1.00 7.07 C ATOM 304 C PRO A 19 11.245 1.376 -5.663 1.00 6.65 C ATOM 305 O PRO A 19 10.896 2.369 -4.987 1.00 6.37 O ATOM 306 CB PRO A 19 13.201 0.153 -4.645 1.00 7.61 C ATOM 307 CG PRO A 19 13.680 -1.185 -5.024 1.00 8.16 C ATOM 308 CD PRO A 19 12.756 -1.766 -6.009 1.00 7.49 C ATOM 0 HA PRO A 19 11.132 0.071 -3.995 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.683 0.933 -5.235 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.409 0.371 -3.597 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.684 -1.120 -5.443 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.743 -1.825 -4.144 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.056 -1.539 -7.032 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.703 -2.852 -5.926 1.00 7.49 H new ATOM 316 N SER A 20 11.303 1.316 -6.984 1.00 6.80 N ATOM 317 CA SER A 20 11.086 2.365 -7.939 1.00 6.28 C ATOM 318 C SER A 20 9.690 2.402 -8.345 1.00 8.45 C ATOM 319 O SER A 20 9.237 3.276 -9.078 1.00 7.26 O ATOM 320 CB SER A 20 11.839 2.078 -9.314 1.00 8.57 C ATOM 321 OG SER A 20 11.972 0.639 -9.628 1.00 11.13 O ATOM 0 H SER A 20 11.527 0.437 -7.450 1.00 6.80 H new ATOM 0 HA SER A 20 11.432 3.275 -7.449 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.299 2.569 -10.123 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.832 2.526 -9.275 1.00 8.57 H new ATOM 0 HG SER A 20 12.440 0.533 -10.482 1.00 11.13 H new ATOM 327 N ASP A 21 8.893 1.415 -7.918 1.00 7.50 N ATOM 328 CA ASP A 21 7.447 1.525 -8.158 1.00 7.70 C ATOM 329 C ASP A 21 6.884 2.614 -7.313 1.00 7.08 C ATOM 330 O ASP A 21 7.434 2.947 -6.257 1.00 8.11 O ATOM 331 CB ASP A 21 6.691 0.230 -7.843 1.00 11.00 C ATOM 332 CG ASP A 21 6.891 -0.876 -8.885 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.358 -0.547 -9.968 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.603 -2.013 -8.493 1.00 18.03 O ATOM 0 H ASP A 21 9.201 0.574 -7.430 1.00 7.50 H new ATOM 0 HA ASP A 21 7.320 1.739 -9.219 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.013 -0.139 -6.869 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.627 0.452 -7.763 1.00 11.00 H new ATOM 339 N THR A 22 5.782 3.280 -7.671 1.00 5.37 N ATOM 340 CA THR A 22 5.113 4.315 -6.854 1.00 6.01 C ATOM 341 C THR A 22 4.139 3.655 -5.804 1.00 8.01 C ATOM 342 O THR A 22 3.685 2.515 -5.935 1.00 8.11 O ATOM 343 CB THR A 22 4.351 5.406 -7.614 1.00 8.92 C ATOM 344 OG1 THR A 22 3.322 4.870 -8.447 1.00 10.22 O ATOM 345 CG2 THR A 22 5.251 6.402 -8.358 1.00 9.65 C ATOM 0 H THR A 22 5.312 3.114 -8.561 1.00 5.37 H new ATOM 0 HA THR A 22 5.946 4.827 -6.373 1.00 6.01 H new ATOM 0 HB THR A 22 3.860 5.998 -6.841 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.862 5.601 -8.910 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.632 7.140 -8.869 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.903 6.906 -7.645 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.858 5.868 -9.090 1.00 9.65 H new ATOM 353 N ILE A 23 3.737 4.409 -4.786 1.00 8.32 N ATOM 354 CA ILE A 23 2.663 3.972 -3.834 1.00 9.92 C ATOM 355 C ILE A 23 1.275 3.614 -4.546 1.00 10.01 C ATOM 356 O ILE A 23 0.693 2.554 -4.257 1.00 8.71 O ATOM 357 CB ILE A 23 2.419 5.050 -2.726 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.707 5.348 -1.897 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.178 4.697 -1.814 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.161 4.143 -1.054 1.00 12.30 C ATOM 0 H ILE A 23 4.125 5.330 -4.580 1.00 8.32 H new ATOM 0 HA ILE A 23 3.036 3.053 -3.383 1.00 9.92 H new ATOM 0 HB ILE A 23 2.167 5.977 -3.241 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.511 5.637 -2.574 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.523 6.198 -1.240 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.048 5.473 -1.060 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.280 4.635 -2.429 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.348 3.739 -1.323 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.061 4.406 -0.498 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.370 3.869 -0.356 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.374 3.299 -1.710 1.00 12.30 H new ATOM 372 N GLU A 24 0.897 4.421 -5.568 1.00 9.54 N ATOM 373 CA GLU A 24 -0.180 4.142 -6.469 1.00 11.81 C ATOM 374 C GLU A 24 0.007 2.829 -7.324 1.00 11.14 C ATOM 375 O GLU A 24 -0.932 2.019 -7.468 1.00 10.62 O ATOM 376 CB GLU A 24 -0.259 5.347 -7.381 1.00 19.24 C ATOM 377 CG GLU A 24 -1.462 5.304 -8.348 1.00 27.76 C ATOM 378 CD GLU A 24 -1.526 6.548 -9.198 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.666 6.731 -10.108 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.475 7.308 -9.027 1.00 34.80 O ATOM 0 H GLU A 24 1.366 5.304 -5.769 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.090 3.965 -5.896 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.322 6.250 -6.774 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.662 5.416 -7.960 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.385 4.426 -8.989 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.386 5.202 -7.778 1.00 27.76 H new ATOM 387 N ASN A 25 1.317 2.513 -7.709 1.00 9.43 N ATOM 388 CA ASN A 25 1.576 1.176 -8.398 1.00 10.96 C ATOM 389 C ASN A 25 1.300 -0.022 -7.494 1.00 9.68 C ATOM 390 O ASN A 25 0.760 -1.004 -7.930 1.00 9.33 O ATOM 391 CB ASN A 25 2.927 0.978 -9.024 1.00 16.78 C ATOM 392 CG ASN A 25 3.298 2.092 -9.965 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.442 2.497 -10.012 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.403 2.443 -10.905 1.00 24.70 N ATOM 0 H ASN A 25 2.135 3.106 -7.569 1.00 9.43 H new ATOM 0 HA ASN A 25 0.859 1.229 -9.217 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.680 0.905 -8.239 1.00 16.78 H new ATOM 0 HB3 ASN A 25 2.937 0.032 -9.565 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.682 3.057 -11.670 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.446 2.095 -10.853 1.00 24.70 H new ATOM 401 N VAL A 26 1.680 0.114 -6.211 1.00 6.52 N ATOM 402 CA VAL A 26 1.334 -0.921 -5.253 1.00 5.53 C ATOM 403 C VAL A 26 -0.163 -1.032 -5.009 1.00 4.42 C ATOM 404 O VAL A 26 -0.746 -2.106 -5.029 1.00 3.40 O ATOM 405 CB VAL A 26 2.065 -0.636 -3.871 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.400 -1.471 -2.721 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.528 -1.077 -4.130 1.00 8.12 C ATOM 0 H VAL A 26 2.206 0.903 -5.835 1.00 6.52 H new ATOM 0 HA VAL A 26 1.665 -1.867 -5.681 1.00 5.53 H new ATOM 0 HB VAL A 26 2.002 0.405 -3.554 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.911 -1.266 -1.780 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.349 -1.194 -2.631 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.477 -2.534 -2.952 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.121 -0.919 -3.229 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.548 -2.134 -4.397 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.946 -0.489 -4.947 1.00 8.12 H new ATOM 417 N LYS A 27 -0.856 0.104 -4.870 1.00 2.64 N ATOM 418 CA LYS A 27 -2.345 0.099 -4.883 1.00 4.14 C ATOM 419 C LYS A 27 -3.036 -0.497 -6.069 1.00 5.58 C ATOM 420 O LYS A 27 -4.024 -1.284 -5.970 1.00 4.11 O ATOM 421 CB LYS A 27 -2.873 1.613 -4.836 1.00 3.97 C ATOM 422 CG LYS A 27 -2.821 2.292 -3.530 1.00 7.45 C ATOM 423 CD LYS A 27 -3.414 3.686 -3.616 1.00 9.02 C ATOM 424 CE LYS A 27 -3.564 4.570 -2.310 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.468 5.680 -2.530 1.00 15.47 N ATOM 0 H LYS A 27 -0.433 1.024 -4.749 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.583 -0.527 -4.023 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.291 2.199 -5.547 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.906 1.624 -5.184 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.366 1.706 -2.790 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.787 2.353 -3.189 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.807 4.253 -4.322 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.406 3.588 -4.056 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.934 3.953 -1.491 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.587 4.948 -2.009 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.469 6.298 -1.694 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.156 6.222 -3.361 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.429 5.318 -2.694 1.00 15.47 H new ATOM 439 N ALA A 28 -2.511 -0.241 -7.288 1.00 6.61 N ATOM 440 CA ALA A 28 -2.953 -0.973 -8.475 1.00 7.74 C ATOM 441 C ALA A 28 -2.720 -2.469 -8.413 1.00 9.17 C ATOM 442 O ALA A 28 -3.561 -3.247 -8.841 1.00 11.45 O ATOM 443 CB ALA A 28 -2.218 -0.292 -9.668 1.00 7.68 C ATOM 0 H ALA A 28 -1.791 0.459 -7.465 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.037 -0.915 -8.576 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.498 -0.786 -10.598 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.500 0.760 -9.717 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.140 -0.372 -9.525 1.00 7.68 H new ATOM 449 N LYS A 29 -1.652 -2.950 -7.871 1.00 8.96 N ATOM 450 CA LYS A 29 -1.377 -4.388 -7.635 1.00 7.90 C ATOM 451 C LYS A 29 -2.307 -4.971 -6.566 1.00 6.92 C ATOM 452 O LYS A 29 -2.717 -6.113 -6.651 1.00 6.87 O ATOM 453 CB LYS A 29 0.110 -4.632 -7.353 1.00 10.28 C ATOM 454 CG LYS A 29 0.647 -6.097 -7.141 1.00 14.94 C ATOM 455 CD LYS A 29 0.541 -6.982 -8.428 1.00 19.69 C ATOM 456 CE LYS A 29 1.675 -6.766 -9.426 1.00 22.63 C ATOM 457 NZ LYS A 29 1.582 -7.751 -10.484 1.00 24.98 N ATOM 0 H LYS A 29 -0.891 -2.349 -7.554 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.602 -4.933 -8.551 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.671 -4.199 -8.181 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.367 -4.061 -6.461 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.688 -6.053 -6.822 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.086 -6.570 -6.335 1.00 14.94 H new ATOM 0 HD2 LYS A 29 0.525 -8.032 -8.134 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -0.408 -6.774 -8.922 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.619 -5.761 -9.844 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.638 -6.848 -8.922 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 2.355 -7.604 -11.164 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 1.656 -8.705 -10.077 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 0.669 -7.652 -10.971 1.00 24.98 H new ATOM 471 N ILE A 30 -2.679 -4.200 -5.519 1.00 4.57 N ATOM 472 CA ILE A 30 -3.658 -4.649 -4.517 1.00 5.58 C ATOM 473 C ILE A 30 -5.052 -4.742 -5.122 1.00 7.26 C ATOM 474 O ILE A 30 -5.778 -5.658 -4.730 1.00 9.46 O ATOM 475 CB ILE A 30 -3.640 -3.758 -3.284 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.225 -3.711 -2.735 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.599 -4.369 -2.205 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.945 -2.610 -1.714 1.00 2.00 C ATOM 0 H ILE A 30 -2.312 -3.263 -5.351 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.371 -5.650 -4.194 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.969 -2.751 -3.539 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.002 -4.673 -2.274 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.535 -3.590 -3.570 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.595 -3.739 -1.316 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.611 -4.423 -2.606 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.259 -5.371 -1.942 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.906 -2.670 -1.390 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.127 -1.637 -2.169 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.601 -2.737 -0.853 1.00 2.00 H new ATOM 490 N GLN A 31 -5.422 -3.880 -6.054 1.00 7.06 N ATOM 491 CA GLN A 31 -6.593 -3.843 -6.806 1.00 8.67 C ATOM 492 C GLN A 31 -6.699 -5.087 -7.683 1.00 10.90 C ATOM 493 O GLN A 31 -7.732 -5.736 -7.722 1.00 9.63 O ATOM 494 CB GLN A 31 -6.606 -2.548 -7.621 1.00 9.12 C ATOM 495 CG GLN A 31 -7.906 -2.294 -8.378 1.00 10.76 C ATOM 496 CD GLN A 31 -7.815 -1.109 -9.283 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.780 -0.496 -9.544 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.999 -0.747 -9.889 1.00 14.76 N ATOM 0 H GLN A 31 -4.806 -3.107 -6.306 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.468 -3.848 -6.156 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.420 -1.709 -6.951 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.783 -2.574 -8.335 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.160 -3.177 -8.964 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.715 -2.141 -7.664 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.858 -1.254 -9.674 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.016 0.028 -10.552 1.00 14.76 H new ATOM 507 N ASP A 32 -5.643 -5.493 -8.380 1.00 10.93 N ATOM 508 CA ASP A 32 -5.615 -6.761 -9.055 1.00 14.01 C ATOM 509 C ASP A 32 -5.796 -7.971 -8.095 1.00 14.04 C ATOM 510 O ASP A 32 -6.511 -8.985 -8.377 1.00 13.39 O ATOM 511 CB ASP A 32 -4.307 -6.824 -9.921 1.00 18.01 C ATOM 512 CG ASP A 32 -4.353 -8.075 -10.789 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.252 -8.234 -11.635 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.493 -8.932 -10.532 1.00 26.29 O ATOM 0 H ASP A 32 -4.790 -4.944 -8.486 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.477 -6.841 -9.717 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.224 -5.934 -10.545 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.428 -6.844 -9.276 1.00 18.01 H new ATOM 519 N LYS A 33 -5.148 -8.024 -6.867 1.00 14.22 N ATOM 520 CA LYS A 33 -5.341 -9.193 -6.007 1.00 14.00 C ATOM 521 C LYS A 33 -6.692 -9.177 -5.235 1.00 12.37 C ATOM 522 O LYS A 33 -7.400 -10.176 -5.210 1.00 12.17 O ATOM 523 CB LYS A 33 -4.262 -9.171 -4.869 1.00 18.62 C ATOM 524 CG LYS A 33 -2.868 -9.429 -5.370 1.00 24.00 C ATOM 525 CD LYS A 33 -1.832 -9.297 -4.272 1.00 27.61 C ATOM 526 CE LYS A 33 -0.417 -9.722 -4.663 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.200 -11.155 -4.673 1.00 30.06 N ATOM 0 H LYS A 33 -4.530 -7.302 -6.496 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.290 -10.055 -6.672 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.289 -8.202 -4.371 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.517 -9.921 -4.121 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.817 -10.431 -5.797 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.636 -8.728 -6.172 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.805 -8.259 -3.942 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.152 -9.895 -3.418 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.193 -9.327 -5.654 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.290 -9.265 -3.971 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.528 -11.401 -3.972 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.088 -11.642 -4.436 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.116 -11.452 -5.618 1.00 30.06 H new ATOM 541 N GLU A 34 -7.129 -7.994 -4.740 1.00 10.11 N ATOM 542 CA GLU A 34 -8.263 -7.971 -3.846 1.00 10.07 C ATOM 543 C GLU A 34 -9.398 -7.084 -4.246 1.00 9.32 C ATOM 544 O GLU A 34 -10.371 -6.947 -3.514 1.00 11.61 O ATOM 545 CB GLU A 34 -7.715 -7.494 -2.488 1.00 14.77 C ATOM 546 CG GLU A 34 -6.723 -8.426 -1.751 1.00 18.75 C ATOM 547 CD GLU A 34 -7.373 -9.677 -1.292 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.390 -9.654 -0.546 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.885 -10.717 -1.653 1.00 21.95 O ATOM 0 H GLU A 34 -6.717 -7.084 -4.947 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.694 -8.972 -3.841 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.223 -6.534 -2.642 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.563 -7.315 -1.827 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.894 -8.671 -2.415 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.301 -7.901 -0.894 1.00 18.75 H new ATOM 556 N GLY A 35 -9.346 -6.490 -5.466 1.00 7.22 N ATOM 557 CA GLY A 35 -10.522 -5.747 -5.904 1.00 6.29 C ATOM 558 C GLY A 35 -10.809 -4.468 -5.244 1.00 6.93 C ATOM 559 O GLY A 35 -11.960 -4.219 -4.980 1.00 7.41 O ATOM 0 H GLY A 35 -8.557 -6.513 -6.112 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.419 -5.557 -6.972 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.392 -6.392 -5.777 1.00 6.29 H new ATOM 563 N ILE A 36 -9.833 -3.684 -4.775 1.00 5.86 N ATOM 564 CA ILE A 36 -10.143 -2.545 -3.941 1.00 6.07 C ATOM 565 C ILE A 36 -9.643 -1.440 -4.789 1.00 6.36 C ATOM 566 O ILE A 36 -8.464 -1.484 -5.075 1.00 6.18 O ATOM 567 CB ILE A 36 -9.313 -2.512 -2.621 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.476 -3.810 -1.766 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.904 -1.345 -1.762 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.630 -3.866 -0.531 1.00 9.49 C ATOM 0 H ILE A 36 -8.840 -3.823 -4.961 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.192 -2.525 -3.647 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.260 -2.402 -2.880 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.522 -3.907 -1.476 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.237 -4.671 -2.391 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.359 -1.274 -0.821 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.809 -0.407 -2.308 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.957 -1.540 -1.558 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.814 -4.804 -0.006 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.577 -3.805 -0.808 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.882 -3.030 0.121 1.00 9.49 H new ATOM 582 N PRO A 37 -10.371 -0.402 -5.191 1.00 8.65 N ATOM 583 CA PRO A 37 -9.897 0.807 -5.820 1.00 9.18 C ATOM 584 C PRO A 37 -8.761 1.545 -5.076 1.00 9.85 C ATOM 585 O PRO A 37 -8.887 1.852 -3.901 1.00 8.51 O ATOM 586 CB PRO A 37 -11.127 1.799 -5.775 1.00 11.42 C ATOM 587 CG PRO A 37 -12.323 0.862 -5.753 1.00 9.27 C ATOM 588 CD PRO A 37 -11.786 -0.336 -4.933 1.00 8.33 C ATOM 0 HA PRO A 37 -9.512 0.530 -6.801 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.098 2.437 -4.892 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.146 2.457 -6.644 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.191 1.322 -5.281 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.626 0.565 -6.757 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -11.981 -0.198 -3.870 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.279 -1.262 -5.230 1.00 8.33 H new ATOM 596 N PRO A 38 -7.780 2.045 -5.809 1.00 8.71 N ATOM 597 CA PRO A 38 -6.852 3.069 -5.420 1.00 9.08 C ATOM 598 C PRO A 38 -7.504 4.321 -4.802 1.00 9.28 C ATOM 599 O PRO A 38 -6.929 4.891 -3.876 1.00 6.50 O ATOM 600 CB PRO A 38 -5.984 3.319 -6.629 1.00 10.31 C ATOM 601 CG PRO A 38 -6.037 1.987 -7.385 1.00 10.81 C ATOM 602 CD PRO A 38 -7.422 1.481 -7.096 1.00 12.00 C ATOM 0 HA PRO A 38 -6.236 2.739 -4.584 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.366 4.141 -7.235 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.964 3.580 -6.345 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.874 2.124 -8.454 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.274 1.294 -7.032 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.123 1.793 -7.870 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.444 0.392 -7.067 1.00 12.00 H new ATOM 610 N ASP A 39 -8.666 4.717 -5.225 1.00 11.20 N ATOM 611 CA ASP A 39 -9.404 5.827 -4.590 1.00 14.96 C ATOM 612 C ASP A 39 -9.789 5.552 -3.164 1.00 13.99 C ATOM 613 O ASP A 39 -9.784 6.431 -2.327 1.00 13.75 O ATOM 614 CB ASP A 39 -10.593 6.206 -5.446 1.00 24.16 C ATOM 615 CG ASP A 39 -11.148 7.587 -5.074 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.353 8.501 -4.807 1.00 34.22 O ATOM 617 OD2 ASP A 39 -12.381 7.713 -4.962 1.00 35.55 O ATOM 0 H ASP A 39 -9.150 4.296 -6.018 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.728 6.680 -4.532 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.300 6.203 -6.496 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.376 5.457 -5.331 1.00 24.16 H new ATOM 622 N GLN A 40 -10.297 4.338 -2.868 1.00 11.60 N ATOM 623 CA GLN A 40 -10.702 3.936 -1.563 1.00 10.76 C ATOM 624 C GLN A 40 -9.473 3.647 -0.712 1.00 8.01 C ATOM 625 O GLN A 40 -9.345 4.059 0.456 1.00 8.96 O ATOM 626 CB GLN A 40 -11.601 2.724 -1.611 1.00 11.14 C ATOM 627 CG GLN A 40 -13.055 2.928 -2.124 1.00 14.85 C ATOM 628 CD GLN A 40 -13.956 1.770 -1.755 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.523 0.787 -1.105 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.209 1.822 -2.135 1.00 18.16 N ATOM 0 H GLN A 40 -10.429 3.611 -3.571 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.271 4.751 -1.116 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.123 1.976 -2.243 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.655 2.305 -0.606 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.460 3.850 -1.706 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.043 3.047 -3.207 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.549 2.626 -2.663 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.844 1.058 -1.903 1.00 18.16 H new ATOM 639 N GLN A 41 -8.448 2.966 -1.314 1.00 6.52 N ATOM 640 CA GLN A 41 -7.214 2.541 -0.581 1.00 3.87 C ATOM 641 C GLN A 41 -6.492 3.646 0.078 1.00 4.79 C ATOM 642 O GLN A 41 -6.400 4.780 -0.429 1.00 6.34 O ATOM 643 CB GLN A 41 -6.174 1.804 -1.443 1.00 4.20 C ATOM 644 CG GLN A 41 -6.661 0.334 -1.749 1.00 3.20 C ATOM 645 CD GLN A 41 -5.676 -0.332 -2.661 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.485 -0.475 -2.261 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.999 -0.750 -3.916 1.00 7.13 N ATOM 0 H GLN A 41 -8.453 2.702 -2.299 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.633 1.860 0.160 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.016 2.344 -2.377 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.215 1.777 -0.925 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.756 -0.231 -0.822 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.648 0.354 -2.212 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.954 -0.644 -4.259 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.286 -1.169 -4.513 1.00 7.13 H new ATOM 656 N ARG A 42 -6.032 3.310 1.308 1.00 5.73 N ATOM 657 CA ARG A 42 -5.049 4.164 2.028 1.00 6.97 C ATOM 658 C ARG A 42 -4.020 3.221 2.613 1.00 7.15 C ATOM 659 O ARG A 42 -4.399 2.362 3.300 1.00 7.33 O ATOM 660 CB ARG A 42 -5.841 4.937 3.137 1.00 13.23 C ATOM 661 CG ARG A 42 -6.636 6.094 2.578 1.00 21.27 C ATOM 662 CD ARG A 42 -7.190 7.026 3.684 1.00 26.14 C ATOM 663 NE ARG A 42 -7.890 8.196 2.972 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.706 9.059 3.626 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.322 8.765 4.750 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.969 10.209 3.038 1.00 36.39 N ATOM 0 H ARG A 42 -6.317 2.472 1.816 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.545 4.894 1.395 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.516 4.248 3.645 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.142 5.309 3.886 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.004 6.672 1.904 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.465 5.708 1.985 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.889 6.490 4.326 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.385 7.389 4.323 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.735 8.327 1.972 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.197 7.846 5.175 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.925 9.456 5.197 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.563 10.420 2.126 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.578 10.888 3.495 1.00 36.39 H new ATOM 680 N LEU A 43 -2.736 3.418 2.383 1.00 4.65 N ATOM 681 CA LEU A 43 -1.682 2.443 2.810 1.00 3.51 C ATOM 682 C LEU A 43 -0.889 3.042 3.922 1.00 5.56 C ATOM 683 O LEU A 43 -0.528 4.207 3.935 1.00 4.19 O ATOM 684 CB LEU A 43 -0.717 2.107 1.702 1.00 3.74 C ATOM 685 CG LEU A 43 -1.460 1.378 0.522 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.537 1.512 -0.681 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.908 -0.093 0.888 1.00 6.41 C ATOM 0 H LEU A 43 -2.370 4.240 1.903 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.197 1.531 3.112 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.246 3.018 1.334 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.079 1.469 2.087 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.421 1.837 0.291 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.991 1.025 -1.544 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.378 2.567 -0.902 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.420 1.039 -0.460 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.415 -0.542 0.034 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.031 -0.688 1.144 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.588 -0.065 1.739 1.00 6.41 H new ATOM 699 N ILE A 44 -0.695 2.255 5.035 1.00 4.58 N ATOM 700 CA ILE A 44 -0.172 2.687 6.317 1.00 5.55 C ATOM 701 C ILE A 44 1.210 2.074 6.630 1.00 5.46 C ATOM 702 O ILE A 44 1.403 0.856 6.518 1.00 6.04 O ATOM 703 CB ILE A 44 -1.127 2.283 7.422 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.507 2.957 7.361 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.498 2.475 8.798 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.368 4.453 7.528 1.00 13.90 C ATOM 0 H ILE A 44 -0.920 1.260 5.028 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.064 3.770 6.263 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.312 1.222 7.252 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.987 2.734 6.408 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.151 2.555 8.144 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.209 2.176 9.568 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.400 1.863 8.876 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.235 3.524 8.935 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.353 4.917 7.483 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.908 4.670 8.492 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.742 4.852 6.730 1.00 13.90 H new ATOM 718 N PHE A 45 2.246 2.847 6.955 1.00 6.75 N ATOM 719 CA PHE A 45 3.530 2.264 7.288 1.00 4.70 C ATOM 720 C PHE A 45 4.163 3.167 8.328 1.00 6.34 C ATOM 721 O PHE A 45 4.051 4.382 8.242 1.00 5.45 O ATOM 722 CB PHE A 45 4.405 2.209 6.015 1.00 5.51 C ATOM 723 CG PHE A 45 5.816 1.807 6.203 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.131 0.470 6.682 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.919 2.683 5.894 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.475 0.070 6.660 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.234 2.232 5.890 1.00 6.64 C ATOM 728 CZ PHE A 45 8.456 0.964 6.302 1.00 6.84 C ATOM 0 H PHE A 45 2.215 3.866 6.993 1.00 6.75 H new ATOM 0 HA PHE A 45 3.427 1.250 7.675 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.943 1.515 5.313 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.390 3.193 5.547 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.357 -0.191 7.042 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.718 3.718 5.659 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.740 -0.943 6.925 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.045 2.869 5.571 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.481 0.628 6.354 1.00 6.84 H new ATOM 738 N ALA A 46 4.971 2.616 9.275 1.00 6.53 N ATOM 739 CA ALA A 46 5.539 3.382 10.357 1.00 7.15 C ATOM 740 C ALA A 46 4.549 4.218 11.175 1.00 9.00 C ATOM 741 O ALA A 46 4.765 5.296 11.758 1.00 11.15 O ATOM 742 CB ALA A 46 6.799 4.233 10.039 1.00 8.99 C ATOM 0 H ALA A 46 5.230 1.630 9.287 1.00 6.53 H new ATOM 0 HA ALA A 46 5.876 2.552 10.978 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.121 4.757 10.939 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.601 3.581 9.692 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.561 4.960 9.262 1.00 8.99 H new ATOM 748 N GLY A 47 3.301 3.663 11.259 1.00 9.35 N ATOM 749 CA GLY A 47 2.163 4.320 11.941 1.00 11.68 C ATOM 750 C GLY A 47 1.501 5.476 11.172 1.00 11.14 C ATOM 751 O GLY A 47 0.673 6.123 11.798 1.00 13.93 O ATOM 0 H GLY A 47 3.067 2.755 10.856 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.404 3.566 12.150 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.509 4.699 12.902 1.00 11.68 H new ATOM 755 N LYS A 48 1.909 5.685 9.883 1.00 10.47 N ATOM 756 CA LYS A 48 1.537 6.824 9.036 1.00 8.82 C ATOM 757 C LYS A 48 1.038 6.576 7.594 1.00 7.68 C ATOM 758 O LYS A 48 1.475 5.578 7.032 1.00 6.47 O ATOM 759 CB LYS A 48 2.785 7.815 8.919 1.00 9.74 C ATOM 760 CG LYS A 48 3.251 8.354 10.225 1.00 14.14 C ATOM 761 CD LYS A 48 4.568 9.165 10.072 1.00 16.32 C ATOM 762 CE LYS A 48 5.746 8.270 9.896 1.00 20.04 C ATOM 763 NZ LYS A 48 6.839 9.064 9.255 1.00 23.92 N ATOM 0 H LYS A 48 2.528 5.031 9.404 1.00 10.47 H new ATOM 0 HA LYS A 48 0.664 7.212 9.562 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.610 7.289 8.439 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.516 8.647 8.269 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.478 8.992 10.653 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.408 7.532 10.923 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.487 9.833 9.215 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.715 9.791 10.952 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.074 7.878 10.859 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.484 7.413 9.276 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.675 8.459 9.121 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.516 9.417 8.332 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.088 9.868 9.866 1.00 23.92 H new ATOM 777 N GLN A 49 0.279 7.477 7.002 1.00 8.89 N ATOM 778 CA GLN A 49 -0.122 7.347 5.650 1.00 7.18 C ATOM 779 C GLN A 49 0.992 7.428 4.558 1.00 8.23 C ATOM 780 O GLN A 49 1.971 8.190 4.708 1.00 9.70 O ATOM 781 CB GLN A 49 -1.235 8.365 5.281 1.00 11.67 C ATOM 782 CG GLN A 49 -2.486 8.220 6.164 1.00 15.82 C ATOM 783 CD GLN A 49 -3.716 8.943 5.504 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.179 8.552 4.461 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.154 10.142 6.003 1.00 20.67 N ATOM 0 H GLN A 49 -0.069 8.317 7.464 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.482 6.318 5.627 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.843 9.377 5.377 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.515 8.229 4.236 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.714 7.164 6.311 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.293 8.645 7.149 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.779 10.496 6.883 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.855 10.681 5.494 1.00 20.67 H new ATOM 794 N LEU A 50 0.782 6.716 3.449 1.00 6.51 N ATOM 795 CA LEU A 50 1.656 6.741 2.244 1.00 7.41 C ATOM 796 C LEU A 50 0.980 7.523 1.161 1.00 8.27 C ATOM 797 O LEU A 50 -0.052 7.047 0.591 1.00 8.34 O ATOM 798 CB LEU A 50 2.055 5.291 1.796 1.00 7.13 C ATOM 799 CG LEU A 50 2.716 4.408 2.818 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.724 2.962 2.443 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.181 4.931 2.990 1.00 9.11 C ATOM 0 H LEU A 50 -0.015 6.087 3.348 1.00 6.51 H new ATOM 0 HA LEU A 50 2.594 7.242 2.483 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.154 4.786 1.447 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.725 5.375 0.940 1.00 7.13 H new ATOM 0 HG LEU A 50 2.148 4.461 3.747 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.216 2.386 3.226 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.699 2.611 2.324 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.263 2.833 1.504 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.702 4.318 3.725 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.702 4.873 2.035 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.160 5.966 3.330 1.00 9.11 H new ATOM 813 N GLU A 51 1.448 8.736 0.747 1.00 9.43 N ATOM 814 CA GLU A 51 0.961 9.495 -0.382 1.00 11.90 C ATOM 815 C GLU A 51 1.175 8.836 -1.690 1.00 11.49 C ATOM 816 O GLU A 51 2.286 8.410 -1.931 1.00 9.88 O ATOM 817 CB GLU A 51 1.633 10.913 -0.395 1.00 16.56 C ATOM 818 CG GLU A 51 0.875 11.953 -1.313 1.00 26.06 C ATOM 819 CD GLU A 51 1.664 13.260 -1.321 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.575 14.024 -0.331 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.502 13.423 -2.243 1.00 32.13 O ATOM 0 H GLU A 51 2.210 9.210 1.232 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.118 9.574 -0.251 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.672 11.299 0.624 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.663 10.817 -0.740 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.778 11.563 -2.326 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.135 12.123 -0.939 1.00 26.06 H new ATOM 828 N ASP A 52 0.176 8.661 -2.596 1.00 12.71 N ATOM 829 CA ASP A 52 0.128 7.949 -3.869 1.00 16.56 C ATOM 830 C ASP A 52 1.265 8.325 -4.874 1.00 15.83 C ATOM 831 O ASP A 52 1.818 7.409 -5.541 1.00 17.21 O ATOM 832 CB ASP A 52 -1.231 8.360 -4.660 1.00 21.05 C ATOM 833 CG ASP A 52 -2.500 7.882 -3.967 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.797 8.564 -2.962 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.223 7.020 -4.466 1.00 25.82 O ATOM 0 H ASP A 52 -0.734 9.082 -2.407 1.00 12.71 H new ATOM 0 HA ASP A 52 0.209 6.898 -3.593 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.269 9.444 -4.764 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.197 7.944 -5.667 1.00 21.05 H new ATOM 840 N GLY A 53 1.593 9.600 -4.956 1.00 15.00 N ATOM 841 CA GLY A 53 2.489 10.106 -6.031 1.00 11.77 C ATOM 842 C GLY A 53 3.974 9.925 -5.783 1.00 11.10 C ATOM 843 O GLY A 53 4.779 10.422 -6.564 1.00 11.25 O ATOM 0 H GLY A 53 1.266 10.316 -4.307 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.230 9.603 -6.962 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.290 11.168 -6.176 1.00 11.77 H new ATOM 847 N ARG A 54 4.368 9.212 -4.688 1.00 8.53 N ATOM 848 CA ARG A 54 5.739 9.009 -4.155 1.00 9.05 C ATOM 849 C ARG A 54 6.157 7.513 -4.443 1.00 8.96 C ATOM 850 O ARG A 54 5.305 6.711 -4.798 1.00 11.60 O ATOM 851 CB ARG A 54 5.743 9.419 -2.663 1.00 7.97 C ATOM 852 CG ARG A 54 4.942 10.766 -2.424 1.00 9.62 C ATOM 853 CD ARG A 54 5.450 11.422 -1.192 1.00 12.20 C ATOM 854 NE ARG A 54 4.594 12.541 -0.719 1.00 18.23 N ATOM 855 CZ ARG A 54 4.816 13.113 0.479 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.917 13.040 1.174 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.863 13.902 0.967 1.00 23.38 N ATOM 0 H ARG A 54 3.677 8.729 -4.114 1.00 8.53 H new ATOM 0 HA ARG A 54 6.490 9.633 -4.639 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.301 8.622 -2.065 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.771 9.541 -2.322 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.060 11.431 -3.280 1.00 9.62 H new ATOM 0 HG3 ARG A 54 3.877 10.558 -2.327 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.530 10.677 -0.400 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.456 11.799 -1.379 1.00 12.20 H new ATOM 0 HE ARG A 54 3.832 12.878 -1.307 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.712 12.510 0.816 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.983 13.512 2.076 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.005 14.053 0.437 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.990 14.356 1.872 1.00 23.38 H new ATOM 871 N THR A 55 7.479 7.273 -4.409 1.00 9.05 N ATOM 872 CA THR A 55 8.071 5.942 -4.560 1.00 9.03 C ATOM 873 C THR A 55 8.191 5.236 -3.235 1.00 8.15 C ATOM 874 O THR A 55 8.194 5.844 -2.136 1.00 5.91 O ATOM 875 CB THR A 55 9.451 5.915 -5.299 1.00 11.15 C ATOM 876 OG1 THR A 55 10.341 6.818 -4.618 1.00 11.95 O ATOM 877 CG2 THR A 55 9.349 6.320 -6.761 1.00 11.71 C ATOM 0 H THR A 55 8.171 8.010 -4.274 1.00 9.05 H new ATOM 0 HA THR A 55 7.370 5.410 -5.203 1.00 9.03 H new ATOM 0 HB THR A 55 9.822 4.890 -5.281 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.189 6.363 -4.431 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.337 6.282 -7.219 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.681 5.635 -7.283 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.956 7.334 -6.831 1.00 11.71 H new ATOM 885 N LEU A 56 8.311 3.925 -3.271 1.00 6.91 N ATOM 886 CA LEU A 56 8.598 3.052 -2.117 1.00 8.29 C ATOM 887 C LEU A 56 9.922 3.416 -1.466 1.00 8.05 C ATOM 888 O LEU A 56 10.007 3.618 -0.258 1.00 10.17 O ATOM 889 CB LEU A 56 8.584 1.578 -2.577 1.00 6.60 C ATOM 890 CG LEU A 56 7.238 0.889 -2.430 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.161 1.360 -3.475 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.398 -0.610 -2.543 1.00 8.64 C ATOM 0 H LEU A 56 8.209 3.400 -4.140 1.00 6.91 H new ATOM 0 HA LEU A 56 7.825 3.195 -1.362 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.890 1.533 -3.622 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.327 1.024 -2.004 1.00 6.60 H new ATOM 0 HG LEU A 56 6.875 1.171 -1.442 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.229 0.822 -3.304 1.00 9.85 H new ATOM 0 HD12 LEU A 56 5.988 2.430 -3.362 1.00 9.85 H new ATOM 0 HD13 LEU A 56 6.519 1.155 -4.484 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.425 -1.089 -2.436 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.819 -0.859 -3.517 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.066 -0.965 -1.758 1.00 8.64 H new ATOM 904 N SER A 57 10.933 3.743 -2.331 1.00 8.92 N ATOM 905 CA SER A 57 12.202 4.340 -1.990 1.00 9.00 C ATOM 906 C SER A 57 12.122 5.679 -1.194 1.00 9.44 C ATOM 907 O SER A 57 12.794 5.841 -0.198 1.00 10.91 O ATOM 908 CB SER A 57 13.167 4.484 -3.178 1.00 10.32 C ATOM 909 OG SER A 57 12.700 5.439 -4.143 1.00 13.59 O ATOM 0 H SER A 57 10.848 3.575 -3.333 1.00 8.92 H new ATOM 0 HA SER A 57 12.618 3.601 -1.305 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.148 4.789 -2.813 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.294 3.515 -3.660 1.00 10.32 H new ATOM 0 HG SER A 57 13.343 5.501 -4.880 1.00 13.59 H new ATOM 915 N ASP A 58 11.209 6.618 -1.562 1.00 9.11 N ATOM 916 CA ASP A 58 11.040 7.933 -0.958 1.00 7.91 C ATOM 917 C ASP A 58 10.527 7.835 0.468 1.00 9.12 C ATOM 918 O ASP A 58 10.626 8.736 1.310 1.00 8.61 O ATOM 919 CB ASP A 58 10.109 8.777 -1.847 1.00 8.41 C ATOM 920 CG ASP A 58 9.992 10.235 -1.444 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.020 10.957 -1.516 1.00 10.05 O ATOM 922 OD2 ASP A 58 8.847 10.732 -1.211 1.00 11.70 O ATOM 0 H ASP A 58 10.550 6.454 -2.323 1.00 9.11 H new ATOM 0 HA ASP A 58 12.011 8.425 -0.896 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.468 8.727 -2.875 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.115 8.330 -1.834 1.00 8.41 H new ATOM 927 N TYR A 59 9.977 6.673 0.818 1.00 7.97 N ATOM 928 CA TYR A 59 9.386 6.406 2.116 1.00 8.45 C ATOM 929 C TYR A 59 10.057 5.316 2.842 1.00 10.98 C ATOM 930 O TYR A 59 9.649 4.905 3.930 1.00 12.95 O ATOM 931 CB TYR A 59 7.955 5.982 1.962 1.00 7.94 C ATOM 932 CG TYR A 59 7.019 7.101 1.797 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.786 7.976 2.858 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.184 7.187 0.631 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.743 8.901 2.803 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.142 8.111 0.638 1.00 6.52 C ATOM 937 CZ TYR A 59 4.997 9.058 1.707 1.00 6.76 C ATOM 938 OH TYR A 59 3.846 9.883 1.652 1.00 7.63 O ATOM 0 H TYR A 59 9.932 5.874 0.185 1.00 7.97 H new ATOM 0 HA TYR A 59 9.486 7.337 2.675 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.873 5.322 1.099 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.662 5.401 2.837 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.420 7.937 3.732 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.359 6.554 -0.226 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.533 9.507 3.672 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.431 8.115 -0.175 1.00 6.52 H new ATOM 0 HH TYR A 59 4.095 10.807 1.863 1.00 7.63 H new ATOM 948 N ASN A 60 11.239 4.913 2.275 1.00 12.38 N ATOM 949 CA ASN A 60 12.286 3.997 2.716 1.00 13.94 C ATOM 950 C ASN A 60 11.712 2.592 3.095 1.00 14.16 C ATOM 951 O ASN A 60 12.151 1.954 4.066 1.00 14.26 O ATOM 952 CB ASN A 60 13.138 4.463 3.921 1.00 19.23 C ATOM 953 CG ASN A 60 13.823 5.705 3.496 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.190 6.723 3.177 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.190 5.742 3.394 1.00 24.09 N ATOM 0 H ASN A 60 11.492 5.295 1.364 1.00 12.38 H new ATOM 0 HA ASN A 60 12.936 3.960 1.841 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.510 4.645 4.793 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.861 3.698 4.204 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.654 6.588 3.064 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.743 4.923 3.648 1.00 24.09 H new ATOM 962 N ILE A 61 10.729 2.140 2.269 1.00 11.08 N ATOM 963 CA ILE A 61 10.070 0.841 2.335 1.00 11.78 C ATOM 964 C ILE A 61 11.020 -0.254 1.858 1.00 13.74 C ATOM 965 O ILE A 61 10.871 -0.866 0.825 1.00 14.60 O ATOM 966 CB ILE A 61 8.707 0.879 1.631 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.941 2.141 1.975 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.862 -0.391 1.974 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.449 2.209 1.499 1.00 11.42 C ATOM 0 H ILE A 61 10.369 2.714 1.507 1.00 11.08 H new ATOM 0 HA ILE A 61 9.834 0.590 3.369 1.00 11.78 H new ATOM 0 HB ILE A 61 8.894 0.884 0.557 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.959 2.266 3.058 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.474 2.990 1.547 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.901 -0.338 1.462 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.398 -1.283 1.649 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.697 -0.439 3.050 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.012 3.159 1.806 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.409 2.125 0.413 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.887 1.390 1.947 1.00 11.42 H new ATOM 981 N GLN A 62 11.993 -0.598 2.721 1.00 13.97 N ATOM 982 CA GLN A 62 12.978 -1.611 2.604 1.00 15.52 C ATOM 983 C GLN A 62 12.323 -2.979 2.465 1.00 13.94 C ATOM 984 O GLN A 62 11.208 -3.186 2.881 1.00 12.15 O ATOM 985 CB GLN A 62 13.853 -1.610 3.839 1.00 19.53 C ATOM 986 CG GLN A 62 14.656 -0.343 4.100 1.00 26.38 C ATOM 987 CD GLN A 62 15.526 -0.588 5.324 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.074 -0.748 6.465 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.859 -0.465 5.196 1.00 32.71 N ATOM 0 H GLN A 62 12.091 -0.098 3.605 1.00 13.97 H new ATOM 0 HA GLN A 62 13.579 -1.410 1.717 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.220 -1.798 4.706 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.549 -2.446 3.765 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.273 -0.097 3.236 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.990 0.504 4.268 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.273 -0.332 4.273 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.456 -0.505 6.022 1.00 32.71 H new ATOM 998 N LYS A 63 13.105 -3.905 1.838 1.00 11.73 N ATOM 999 CA LYS A 63 12.719 -5.345 1.751 1.00 11.97 C ATOM 1000 C LYS A 63 12.029 -5.966 2.989 1.00 10.41 C ATOM 1001 O LYS A 63 12.537 -5.979 4.110 1.00 9.59 O ATOM 1002 CB LYS A 63 13.963 -6.159 1.302 1.00 13.73 C ATOM 1003 CG LYS A 63 15.225 -6.023 2.219 1.00 16.98 C ATOM 1004 CD LYS A 63 16.437 -6.858 1.719 1.00 20.19 C ATOM 1005 CE LYS A 63 17.690 -6.832 2.566 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.337 -7.443 3.876 1.00 25.97 N ATOM 0 H LYS A 63 13.995 -3.684 1.391 1.00 11.73 H new ATOM 0 HA LYS A 63 11.921 -5.395 1.011 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.686 -7.212 1.248 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.234 -5.849 0.293 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.514 -4.973 2.276 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.967 -6.338 3.230 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.116 -7.895 1.622 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.698 -6.510 0.719 1.00 20.19 H new ATOM 0 HE2 LYS A 63 18.494 -7.389 2.084 1.00 23.42 H new ATOM 0 HE3 LYS A 63 18.045 -5.810 2.699 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.205 -7.633 4.416 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.732 -6.789 4.412 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.826 -8.335 3.717 1.00 25.97 H new ATOM 1020 N GLU A 64 10.824 -6.579 2.764 1.00 10.04 N ATOM 1021 CA GLU A 64 10.056 -7.443 3.633 1.00 10.94 C ATOM 1022 C GLU A 64 9.263 -6.674 4.639 1.00 9.74 C ATOM 1023 O GLU A 64 8.859 -7.147 5.698 1.00 9.42 O ATOM 1024 CB GLU A 64 10.874 -8.577 4.328 1.00 18.31 C ATOM 1025 CG GLU A 64 11.996 -9.241 3.508 1.00 24.16 C ATOM 1026 CD GLU A 64 12.631 -10.408 4.321 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.050 -11.514 4.531 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.716 -10.163 4.849 1.00 31.72 O ATOM 0 H GLU A 64 10.345 -6.448 1.873 1.00 10.04 H new ATOM 0 HA GLU A 64 9.369 -7.949 2.955 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.317 -8.166 5.235 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.176 -9.355 4.638 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.595 -9.618 2.567 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.759 -8.504 3.257 1.00 24.16 H new ATOM 1035 N SER A 65 8.989 -5.405 4.338 1.00 6.85 N ATOM 1036 CA SER A 65 8.196 -4.403 5.125 1.00 6.90 C ATOM 1037 C SER A 65 6.796 -4.862 5.262 1.00 4.72 C ATOM 1038 O SER A 65 6.252 -5.490 4.306 1.00 3.91 O ATOM 1039 CB SER A 65 8.240 -3.017 4.435 1.00 7.28 C ATOM 1040 OG SER A 65 9.438 -2.364 4.788 1.00 10.56 O ATOM 0 H SER A 65 9.335 -4.997 3.470 1.00 6.85 H new ATOM 0 HA SER A 65 8.637 -4.309 6.118 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.180 -3.134 3.353 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.382 -2.418 4.739 1.00 7.28 H new ATOM 0 HG SER A 65 10.167 -2.689 4.220 1.00 10.56 H new ATOM 1046 N THR A 66 6.102 -4.463 6.340 1.00 4.48 N ATOM 1047 CA THR A 66 4.684 -4.754 6.582 1.00 3.80 C ATOM 1048 C THR A 66 3.978 -3.419 6.516 1.00 4.60 C ATOM 1049 O THR A 66 4.341 -2.416 7.151 1.00 5.33 O ATOM 1050 CB THR A 66 4.383 -5.313 7.965 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.104 -6.524 8.185 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.865 -5.644 8.198 1.00 3.40 C ATOM 0 H THR A 66 6.526 -3.913 7.087 1.00 4.48 H new ATOM 0 HA THR A 66 4.370 -5.499 5.851 1.00 3.80 H new ATOM 0 HB THR A 66 4.683 -4.525 8.655 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.900 -6.868 9.079 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.729 -6.038 9.205 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.272 -4.737 8.080 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.539 -6.388 7.471 1.00 3.40 H new ATOM 1060 N LEU A 67 2.923 -3.326 5.629 1.00 4.17 N ATOM 1061 CA LEU A 67 2.072 -2.174 5.350 1.00 3.85 C ATOM 1062 C LEU A 67 0.654 -2.517 5.801 1.00 3.80 C ATOM 1063 O LEU A 67 0.174 -3.611 5.759 1.00 5.54 O ATOM 1064 CB LEU A 67 1.980 -1.723 3.890 1.00 7.18 C ATOM 1065 CG LEU A 67 3.323 -1.764 3.110 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.052 -1.278 1.607 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.333 -0.817 3.746 1.00 11.66 C ATOM 0 H LEU A 67 2.651 -4.130 5.064 1.00 4.17 H new ATOM 0 HA LEU A 67 2.538 -1.347 5.887 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.257 -2.355 3.374 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.591 -0.705 3.863 1.00 7.18 H new ATOM 0 HG LEU A 67 3.719 -2.779 3.130 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.985 -1.300 1.044 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.327 -1.941 1.135 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.659 -0.261 1.619 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.269 -0.856 3.189 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.941 0.200 3.726 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.512 -1.116 4.779 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.063 -1.540 6.414 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.541 -1.760 6.693 1.00 4.17 C ATOM 1081 C HIS A 68 -2.334 -1.119 5.683 1.00 5.32 C ATOM 1082 O HIS A 68 -1.977 -0.104 5.153 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.899 -1.279 8.127 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.660 -2.340 9.204 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.356 -2.722 9.523 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.441 -3.099 10.022 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.431 -3.600 10.574 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.675 -3.900 10.872 1.00 16.30 N ATOM 0 H HIS A 68 0.311 -0.640 6.716 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.765 -2.826 6.651 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.308 -0.394 8.363 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.947 -0.979 8.150 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.521 -3.083 10.014 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.429 -3.997 11.094 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.007 -4.568 11.568 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.498 -1.699 5.374 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.381 -1.095 4.419 1.00 3.97 C ATOM 1098 C LEU A 69 -5.654 -0.788 5.156 1.00 5.07 C ATOM 1099 O LEU A 69 -6.228 -1.675 5.784 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.591 -2.115 3.284 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.582 -1.680 2.137 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.239 -2.617 0.894 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -7.133 -1.682 2.354 1.00 9.96 C ATOM 0 H LEU A 69 -3.832 -2.575 5.775 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.996 -0.175 3.980 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.622 -2.334 2.836 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.958 -3.044 3.721 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.401 -0.610 2.031 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.893 -2.367 0.059 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.201 -2.465 0.600 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.388 -3.660 1.173 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.628 -1.350 1.442 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -7.465 -2.691 2.600 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.387 -1.007 3.171 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.153 0.479 4.982 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.408 0.948 5.575 1.00 6.26 C ATOM 1117 C VAL A 70 -8.112 1.661 4.452 1.00 9.22 C ATOM 1118 O VAL A 70 -7.403 2.019 3.461 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.118 1.883 6.691 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.163 1.163 7.727 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.453 3.163 6.151 1.00 8.54 C ATOM 0 H VAL A 70 -5.680 1.188 4.422 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.011 0.139 5.987 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.047 2.164 7.186 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.943 1.841 8.552 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.653 0.269 8.113 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.234 0.882 7.231 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.245 3.842 6.978 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.520 2.905 5.650 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.123 3.650 5.442 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.451 1.845 4.506 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.228 2.314 3.374 1.00 16.06 C ATOM 1133 C LEU A 71 -10.953 3.579 3.701 1.00 18.09 C ATOM 1134 O LEU A 71 -11.591 3.698 4.719 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.366 1.337 3.154 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.040 -0.131 2.826 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.282 -1.052 2.867 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.311 -0.311 1.465 1.00 19.57 C ATOM 0 H LEU A 71 -10.007 1.668 5.342 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.541 2.433 2.536 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.983 1.344 4.053 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.981 1.726 2.342 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.358 -0.434 3.621 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.986 -2.073 2.627 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.721 -1.026 3.864 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.016 -0.706 2.139 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.111 -1.369 1.296 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.940 0.072 0.662 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.369 0.238 1.481 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.893 4.504 2.756 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.705 5.603 2.702 1.00 25.83 C ATOM 1152 C ARG A 72 -13.120 5.252 2.379 1.00 27.74 C ATOM 1153 O ARG A 72 -13.367 4.610 1.340 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.195 6.550 1.569 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.891 7.960 1.703 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.195 8.976 0.764 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.608 10.321 1.224 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.897 11.358 0.774 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.972 11.330 -0.193 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.047 12.480 1.491 1.00 35.02 N ATOM 0 H ARG A 72 -10.224 4.461 1.987 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.675 6.074 3.684 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.112 6.660 1.633 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.414 6.117 0.593 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.948 7.880 1.449 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.836 8.307 2.735 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.111 8.866 0.808 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.490 8.812 -0.272 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.399 10.450 1.855 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.753 10.452 -0.664 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.486 12.187 -0.459 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.664 12.488 2.303 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.544 13.326 1.225 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.049 5.674 3.246 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.412 5.435 3.157 1.00 30.76 C ATOM 1176 C LEU A 73 -16.202 6.798 3.039 1.00 32.18 C ATOM 1177 O LEU A 73 -15.801 7.897 3.424 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.879 4.696 4.439 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.300 3.258 4.383 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -15.455 2.556 5.754 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.892 2.380 3.258 1.00 29.11 C ATOM 0 H LEU A 73 -13.804 6.225 4.068 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.609 4.829 2.273 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.529 5.216 5.331 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.967 4.670 4.492 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.243 3.375 4.144 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -15.043 1.548 5.695 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.920 3.123 6.516 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -16.511 2.502 6.018 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -15.434 1.391 3.289 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.969 2.286 3.399 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.692 2.843 2.292 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.430 6.760 2.532 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.213 7.948 2.189 1.00 35.33 C ATOM 1195 C ARG A 74 -18.513 8.859 3.367 1.00 36.22 C ATOM 1196 O ARG A 74 -18.790 8.406 4.438 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.554 7.463 1.550 1.00 36.91 C ATOM 1198 CG ARG A 74 -19.261 6.798 0.170 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.766 7.732 -0.994 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.744 6.862 -2.187 1.00 41.13 N ATOM 1201 CZ ARG A 74 -18.432 7.124 -3.465 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -18.039 8.316 -3.946 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.429 6.096 -4.337 1.00 41.93 N ATOM 0 H ARG A 74 -17.921 5.886 2.343 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.616 8.547 1.501 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.048 6.751 2.211 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.234 8.305 1.423 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.510 6.023 0.322 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -20.171 6.299 -0.163 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.437 8.580 -1.134 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.777 8.139 -0.782 1.00 39.75 H new ATOM 0 HE ARG A 74 -19.013 5.894 -2.008 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.958 9.117 -3.320 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.822 8.420 -4.937 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.659 5.155 -4.017 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -18.196 6.259 -5.317 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.515 10.197 3.127 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.555 11.255 4.181 1.00 36.07 C ATOM 1219 C GLY A 75 -17.243 11.603 4.700 1.00 36.16 C ATOM 1220 O GLY A 75 -17.103 12.325 5.729 1.00 36.26 O ATOM 0 H GLY A 75 -18.489 10.580 2.182 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.024 12.149 3.770 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.184 10.914 5.003 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.168 11.225 4.079 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.920 11.741 4.490 1.00 36.19 C ATOM 1226 C GLY A 76 -13.778 11.455 3.507 1.00 36.20 C ATOM 1227 O GLY A 76 -13.143 12.399 3.005 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.573 10.283 3.152 1.00 0.00 O ATOM 0 H GLY A 76 -16.139 10.570 3.298 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.010 12.819 4.625 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.665 11.318 5.462 1.00 36.19 H new TER 1232 GLY A 76