USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0.087 USER MOD Set 2.2: A 26 LYS NZ :NH3+ 133:sc= 0.0606 (180deg=0) USER MOD Set 3.1: A 4 HIS : no HE2:sc= -4.74 K(o=-4.7,f=-9.1!) USER MOD Set 3.2: A 13 THR OG1 : rot 88:sc= 0.067 USER MOD Single : A 1 LEU N :NH3+ -120:sc= 0.0186 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.49! C(o=-1.5!,f=-2.8!) USER MOD Single : A 6 GLN : amide:sc= -0.019 K(o=-0.019,f=-3!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 8 SER OG : rot 180:sc= -0.939 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00376 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 149:sc= 0.233 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0908 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0189 USER MOD Single : A 22 ASN : amide:sc= -0.0539 X(o=-0.054,f=-0.059) USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0.416 (180deg=0.382) USER MOD Single : A 31 HIS : no HD1:sc= -3.07! K(o=-3.1!,f=-0.89) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -1.23 K(o=-1.2,f=-0.73) USER MOD Single : A 52 ASN : amide:sc= -3.64 K(o=-3.6,f=-1.3) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.617 K(o=-0.62,f=-9.8!) USER MOD Single : A 61 ASN : amide:sc= -0.586 K(o=-0.59,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.711 14.882 -1.335 1.00 0.00 N ATOM 2 CA LEU A 1 3.986 13.763 -1.993 1.00 0.00 C ATOM 3 C LEU A 1 2.712 13.409 -1.232 1.00 0.00 C ATOM 4 O LEU A 1 2.593 13.686 -0.039 1.00 0.00 O ATOM 5 CB LEU A 1 4.916 12.551 -2.060 1.00 0.00 C ATOM 6 CG LEU A 1 4.626 11.572 -3.198 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.907 10.889 -3.654 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.594 10.541 -2.764 1.00 0.00 C ATOM 0 H1 LEU A 1 4.791 15.680 -1.997 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.188 15.185 -0.489 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.662 14.565 -1.058 1.00 0.00 H new ATOM 0 HA LEU A 1 3.694 14.068 -2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.942 12.905 -2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.854 12.013 -1.114 1.00 0.00 H new ATOM 0 HG LEU A 1 4.218 12.132 -4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.681 10.196 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.615 11.640 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.344 10.341 -2.819 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.400 9.852 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.974 9.985 -1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.669 11.046 -2.488 1.00 0.00 H new ATOM 22 N GLU A 2 1.761 12.797 -1.931 1.00 0.00 N ATOM 23 CA GLU A 2 0.496 12.405 -1.321 1.00 0.00 C ATOM 24 C GLU A 2 0.138 10.968 -1.687 1.00 0.00 C ATOM 25 O GLU A 2 -0.473 10.716 -2.726 1.00 0.00 O ATOM 26 CB GLU A 2 -0.621 13.355 -1.763 1.00 0.00 C ATOM 27 CG GLU A 2 -1.232 14.150 -0.620 1.00 0.00 C ATOM 28 CD GLU A 2 -1.919 15.415 -1.093 1.00 0.00 C ATOM 29 OE1 GLU A 2 -1.228 16.296 -1.647 1.00 0.00 O ATOM 30 OE2 GLU A 2 -3.150 15.526 -0.910 1.00 0.00 O ATOM 0 H GLU A 2 1.843 12.562 -2.920 1.00 0.00 H new ATOM 0 HA GLU A 2 0.606 12.465 -0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.225 14.048 -2.505 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.405 12.778 -2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.952 13.525 -0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.451 14.410 0.095 1.00 0.00 H new ATOM 37 N CYS A 3 0.523 10.028 -0.829 1.00 0.00 N ATOM 38 CA CYS A 3 0.247 8.622 -1.059 1.00 0.00 C ATOM 39 C CYS A 3 -1.189 8.276 -0.676 1.00 0.00 C ATOM 40 O CYS A 3 -2.015 9.161 -0.457 1.00 0.00 O ATOM 41 CB CYS A 3 1.217 7.764 -0.250 1.00 0.00 C ATOM 42 SG CYS A 3 2.951 8.313 -0.327 1.00 0.00 S ATOM 0 H CYS A 3 1.030 10.221 0.035 1.00 0.00 H new ATOM 0 HA CYS A 3 0.378 8.418 -2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.896 7.759 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.158 6.736 -0.607 1.00 0.00 H new ATOM 47 N HIS A 4 -1.473 6.980 -0.596 1.00 0.00 N ATOM 48 CA HIS A 4 -2.805 6.507 -0.237 1.00 0.00 C ATOM 49 C HIS A 4 -2.740 5.551 0.948 1.00 0.00 C ATOM 50 O HIS A 4 -1.764 4.820 1.115 1.00 0.00 O ATOM 51 CB HIS A 4 -3.457 5.816 -1.434 1.00 0.00 C ATOM 52 CG HIS A 4 -3.784 6.753 -2.554 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.643 7.821 -2.411 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.360 6.781 -3.840 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.736 8.465 -3.560 1.00 0.00 C ATOM 56 NE2 HIS A 4 -3.969 7.856 -4.444 1.00 0.00 N ATOM 0 H HIS A 4 -0.797 6.237 -0.775 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.409 7.368 0.050 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.789 5.038 -1.804 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.371 5.321 -1.105 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.131 8.074 -1.552 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.673 6.089 -4.304 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.338 9.342 -3.745 1.00 0.00 H new ATOM 65 N ASN A 5 -3.783 5.563 1.773 1.00 0.00 N ATOM 66 CA ASN A 5 -3.840 4.697 2.945 1.00 0.00 C ATOM 67 C ASN A 5 -5.123 3.871 2.958 1.00 0.00 C ATOM 68 O ASN A 5 -5.600 3.467 4.019 1.00 0.00 O ATOM 69 CB ASN A 5 -3.744 5.530 4.224 1.00 0.00 C ATOM 70 CG ASN A 5 -4.795 6.621 4.283 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.971 6.354 4.533 1.00 0.00 O ATOM 72 ND2 ASN A 5 -4.375 7.860 4.051 1.00 0.00 N ATOM 0 H ASN A 5 -4.599 6.163 1.651 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.993 4.013 2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.854 4.876 5.089 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.753 5.980 4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.037 8.636 4.076 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.391 8.035 3.848 1.00 0.00 H new ATOM 79 N GLN A 6 -5.679 3.621 1.776 1.00 0.00 N ATOM 80 CA GLN A 6 -6.905 2.840 1.660 1.00 0.00 C ATOM 81 C GLN A 6 -6.633 1.362 1.923 1.00 0.00 C ATOM 82 O GLN A 6 -5.482 0.932 1.967 1.00 0.00 O ATOM 83 CB GLN A 6 -7.519 3.018 0.270 1.00 0.00 C ATOM 84 CG GLN A 6 -6.632 2.514 -0.856 1.00 0.00 C ATOM 85 CD GLN A 6 -6.862 3.258 -2.157 1.00 0.00 C ATOM 86 OE1 GLN A 6 -6.267 4.308 -2.398 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.728 2.715 -3.004 1.00 0.00 N ATOM 0 H GLN A 6 -5.300 3.948 0.887 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.610 3.201 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.473 2.492 0.233 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.732 4.075 0.109 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.587 2.616 -0.564 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.818 1.451 -1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.199 1.843 -2.763 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.923 3.170 -3.896 1.00 0.00 H new ATOM 96 N GLN A 7 -7.701 0.590 2.099 1.00 0.00 N ATOM 97 CA GLN A 7 -7.577 -0.838 2.358 1.00 0.00 C ATOM 98 C GLN A 7 -8.011 -1.650 1.142 1.00 0.00 C ATOM 99 O GLN A 7 -9.157 -1.562 0.702 1.00 0.00 O ATOM 100 CB GLN A 7 -8.413 -1.240 3.579 1.00 0.00 C ATOM 101 CG GLN A 7 -9.625 -0.354 3.823 1.00 0.00 C ATOM 102 CD GLN A 7 -10.646 -1.004 4.737 1.00 0.00 C ATOM 103 OE1 GLN A 7 -10.324 -1.918 5.496 1.00 0.00 O ATOM 104 NE2 GLN A 7 -11.886 -0.533 4.669 1.00 0.00 N ATOM 0 H GLN A 7 -8.662 0.931 2.067 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.528 -1.051 2.563 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.749 -2.269 3.453 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -7.777 -1.219 4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.299 0.589 4.261 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.095 -0.117 2.869 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.109 0.226 4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.616 -0.930 5.261 1.00 0.00 H new ATOM 113 N SER A 8 -7.087 -2.442 0.606 1.00 0.00 N ATOM 114 CA SER A 8 -7.370 -3.274 -0.560 1.00 0.00 C ATOM 115 C SER A 8 -7.703 -2.413 -1.776 1.00 0.00 C ATOM 116 O SER A 8 -6.858 -2.196 -2.644 1.00 0.00 O ATOM 117 CB SER A 8 -8.525 -4.234 -0.263 1.00 0.00 C ATOM 118 OG SER A 8 -8.046 -5.458 0.265 1.00 0.00 O ATOM 0 H SER A 8 -6.134 -2.525 0.961 1.00 0.00 H new ATOM 0 HA SER A 8 -6.476 -3.856 -0.785 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.213 -3.773 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.089 -4.424 -1.176 1.00 0.00 H new ATOM 0 HG SER A 8 -8.802 -6.054 0.448 1.00 0.00 H new ATOM 124 N SER A 9 -8.938 -1.926 -1.833 1.00 0.00 N ATOM 125 CA SER A 9 -9.380 -1.090 -2.943 1.00 0.00 C ATOM 126 C SER A 9 -10.448 -0.101 -2.487 1.00 0.00 C ATOM 127 O SER A 9 -10.384 1.086 -2.802 1.00 0.00 O ATOM 128 CB SER A 9 -9.924 -1.958 -4.079 1.00 0.00 C ATOM 129 OG SER A 9 -9.558 -1.433 -5.343 1.00 0.00 O ATOM 0 H SER A 9 -9.651 -2.096 -1.123 1.00 0.00 H new ATOM 0 HA SER A 9 -8.520 -0.527 -3.306 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.542 -2.974 -3.979 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.010 -2.017 -4.007 1.00 0.00 H new ATOM 0 HG SER A 9 -9.916 -2.007 -6.052 1.00 0.00 H new ATOM 135 N GLN A 10 -11.431 -0.600 -1.743 1.00 0.00 N ATOM 136 CA GLN A 10 -12.512 0.240 -1.243 1.00 0.00 C ATOM 137 C GLN A 10 -11.975 1.334 -0.328 1.00 0.00 C ATOM 138 O GLN A 10 -10.764 1.471 -0.151 1.00 0.00 O ATOM 139 CB GLN A 10 -13.541 -0.607 -0.495 1.00 0.00 C ATOM 140 CG GLN A 10 -14.675 -1.095 -1.378 1.00 0.00 C ATOM 141 CD GLN A 10 -15.956 -0.312 -1.169 1.00 0.00 C ATOM 142 OE1 GLN A 10 -16.968 -0.859 -0.733 1.00 0.00 O ATOM 143 NE2 GLN A 10 -15.919 0.979 -1.482 1.00 0.00 N ATOM 0 H GLN A 10 -11.500 -1.581 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 10 -12.994 0.713 -2.099 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.040 -1.467 -0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.955 -0.021 0.326 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.375 -1.020 -2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.861 -2.150 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.058 1.392 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.751 1.557 -1.364 1.00 0.00 H new ATOM 152 N ALA A 11 -12.885 2.110 0.253 1.00 0.00 N ATOM 153 CA ALA A 11 -12.508 3.197 1.153 1.00 0.00 C ATOM 154 C ALA A 11 -11.398 4.057 0.553 1.00 0.00 C ATOM 155 O ALA A 11 -10.285 4.110 1.077 1.00 0.00 O ATOM 156 CB ALA A 11 -12.079 2.640 2.503 1.00 0.00 C ATOM 0 H ALA A 11 -13.891 2.007 0.117 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.381 3.833 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.801 3.461 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.904 2.082 2.945 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.224 1.977 2.368 1.00 0.00 H new ATOM 162 N PRO A 12 -11.690 4.740 -0.567 1.00 0.00 N ATOM 163 CA PRO A 12 -10.717 5.599 -1.253 1.00 0.00 C ATOM 164 C PRO A 12 -10.024 6.577 -0.310 1.00 0.00 C ATOM 165 O PRO A 12 -10.534 6.883 0.768 1.00 0.00 O ATOM 166 CB PRO A 12 -11.580 6.348 -2.265 1.00 0.00 C ATOM 167 CG PRO A 12 -12.661 5.380 -2.576 1.00 0.00 C ATOM 168 CD PRO A 12 -12.989 4.727 -1.263 1.00 0.00 C ATOM 0 HA PRO A 12 -9.904 5.024 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.977 7.274 -1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.013 6.617 -3.156 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.532 5.883 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.333 4.645 -3.311 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.750 5.281 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.367 3.714 -1.397 1.00 0.00 H new ATOM 176 N THR A 13 -8.861 7.064 -0.725 1.00 0.00 N ATOM 177 CA THR A 13 -8.096 8.011 0.078 1.00 0.00 C ATOM 178 C THR A 13 -7.328 8.980 -0.814 1.00 0.00 C ATOM 179 O THR A 13 -7.005 8.660 -1.958 1.00 0.00 O ATOM 180 CB THR A 13 -7.127 7.267 0.998 1.00 0.00 C ATOM 181 OG1 THR A 13 -6.347 6.341 0.262 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.820 6.505 2.106 1.00 0.00 C ATOM 0 H THR A 13 -8.426 6.819 -1.614 1.00 0.00 H new ATOM 0 HA THR A 13 -8.796 8.582 0.688 1.00 0.00 H new ATOM 0 HB THR A 13 -6.503 8.040 1.446 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.545 6.788 -0.081 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.075 6.000 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.391 7.199 2.723 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.494 5.766 1.673 1.00 0.00 H new ATOM 190 N THR A 14 -7.043 10.166 -0.288 1.00 0.00 N ATOM 191 CA THR A 14 -6.315 11.181 -1.045 1.00 0.00 C ATOM 192 C THR A 14 -5.356 11.978 -0.157 1.00 0.00 C ATOM 193 O THR A 14 -4.625 12.841 -0.646 1.00 0.00 O ATOM 194 CB THR A 14 -7.299 12.134 -1.722 1.00 0.00 C ATOM 195 OG1 THR A 14 -8.268 11.412 -2.463 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.634 13.112 -2.667 1.00 0.00 C ATOM 0 H THR A 14 -7.303 10.449 0.657 1.00 0.00 H new ATOM 0 HA THR A 14 -5.721 10.664 -1.799 1.00 0.00 H new ATOM 0 HB THR A 14 -7.760 12.696 -0.910 1.00 0.00 H new ATOM 0 HG1 THR A 14 -8.890 12.040 -2.888 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.390 13.758 -3.113 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.916 13.720 -2.116 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.116 12.563 -3.454 1.00 0.00 H new ATOM 204 N LYS A 15 -5.358 11.695 1.144 1.00 0.00 N ATOM 205 CA LYS A 15 -4.485 12.397 2.079 1.00 0.00 C ATOM 206 C LYS A 15 -3.084 11.792 2.081 1.00 0.00 C ATOM 207 O LYS A 15 -2.780 10.902 1.288 1.00 0.00 O ATOM 208 CB LYS A 15 -5.077 12.355 3.490 1.00 0.00 C ATOM 209 CG LYS A 15 -5.014 13.688 4.218 1.00 0.00 C ATOM 210 CD LYS A 15 -6.175 14.589 3.830 1.00 0.00 C ATOM 211 CE LYS A 15 -6.748 15.311 5.041 1.00 0.00 C ATOM 212 NZ LYS A 15 -6.018 16.576 5.330 1.00 0.00 N ATOM 0 H LYS A 15 -5.953 10.986 1.573 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.408 13.435 1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.117 12.033 3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.545 11.605 4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.028 13.517 5.294 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.072 14.186 3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.840 15.320 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.956 13.994 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.801 15.531 4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.698 14.656 5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.439 17.037 6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.018 16.364 5.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.087 17.212 4.510 1.00 0.00 H new ATOM 226 N THR A 16 -2.236 12.283 2.981 1.00 0.00 N ATOM 227 CA THR A 16 -0.867 11.792 3.088 1.00 0.00 C ATOM 228 C THR A 16 -0.500 11.511 4.543 1.00 0.00 C ATOM 229 O THR A 16 -1.341 11.616 5.436 1.00 0.00 O ATOM 230 CB THR A 16 0.110 12.809 2.492 1.00 0.00 C ATOM 231 OG1 THR A 16 1.425 12.286 2.468 1.00 0.00 O ATOM 232 CG2 THR A 16 0.150 14.118 3.251 1.00 0.00 C ATOM 0 H THR A 16 -2.473 13.020 3.646 1.00 0.00 H new ATOM 0 HA THR A 16 -0.798 10.859 2.528 1.00 0.00 H new ATOM 0 HB THR A 16 -0.256 13.004 1.484 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.911 12.658 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.862 14.793 2.776 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.841 14.573 3.245 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.457 13.933 4.280 1.00 0.00 H new ATOM 240 N CYS A 17 0.760 11.156 4.773 1.00 0.00 N ATOM 241 CA CYS A 17 1.239 10.861 6.120 1.00 0.00 C ATOM 242 C CYS A 17 1.760 12.125 6.797 1.00 0.00 C ATOM 243 O CYS A 17 1.544 13.235 6.312 1.00 0.00 O ATOM 244 CB CYS A 17 2.345 9.804 6.076 1.00 0.00 C ATOM 245 SG CYS A 17 2.003 8.408 4.955 1.00 0.00 S ATOM 0 H CYS A 17 1.468 11.065 4.045 1.00 0.00 H new ATOM 0 HA CYS A 17 0.400 10.474 6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.276 10.281 5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.502 9.417 7.083 1.00 0.00 H new ATOM 250 N SER A 18 2.449 11.949 7.922 1.00 0.00 N ATOM 251 CA SER A 18 3.002 13.075 8.663 1.00 0.00 C ATOM 252 C SER A 18 3.997 13.853 7.806 1.00 0.00 C ATOM 253 O SER A 18 4.160 15.062 7.968 1.00 0.00 O ATOM 254 CB SER A 18 3.685 12.587 9.942 1.00 0.00 C ATOM 255 OG SER A 18 4.164 11.262 9.791 1.00 0.00 O ATOM 0 H SER A 18 2.637 11.037 8.339 1.00 0.00 H new ATOM 0 HA SER A 18 2.181 13.740 8.930 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.513 13.250 10.191 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.981 12.630 10.773 1.00 0.00 H new ATOM 0 HG SER A 18 4.598 10.974 10.621 1.00 0.00 H new ATOM 261 N GLY A 19 4.660 13.150 6.891 1.00 0.00 N ATOM 262 CA GLY A 19 5.628 13.792 6.023 1.00 0.00 C ATOM 263 C GLY A 19 6.828 12.910 5.739 1.00 0.00 C ATOM 264 O GLY A 19 7.941 13.208 6.171 1.00 0.00 O ATOM 0 H GLY A 19 4.543 12.149 6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.147 14.059 5.082 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.965 14.721 6.484 1.00 0.00 H new ATOM 268 N GLU A 20 6.602 11.823 5.009 1.00 0.00 N ATOM 269 CA GLU A 20 7.675 10.897 4.666 1.00 0.00 C ATOM 270 C GLU A 20 8.193 11.165 3.256 1.00 0.00 C ATOM 271 O GLU A 20 7.798 12.139 2.614 1.00 0.00 O ATOM 272 CB GLU A 20 7.187 9.451 4.783 1.00 0.00 C ATOM 273 CG GLU A 20 7.604 8.775 6.078 1.00 0.00 C ATOM 274 CD GLU A 20 9.102 8.825 6.307 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.858 8.580 5.344 1.00 0.00 O ATOM 276 OE2 GLU A 20 9.519 9.109 7.450 1.00 0.00 O ATOM 0 H GLU A 20 5.686 11.562 4.644 1.00 0.00 H new ATOM 0 HA GLU A 20 8.495 11.051 5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.100 9.435 4.708 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.573 8.876 3.941 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.096 9.256 6.914 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.277 7.735 6.062 1.00 0.00 H new ATOM 283 N THR A 21 9.081 10.299 2.781 1.00 0.00 N ATOM 284 CA THR A 21 9.656 10.448 1.449 1.00 0.00 C ATOM 285 C THR A 21 9.099 9.403 0.489 1.00 0.00 C ATOM 286 O THR A 21 8.339 9.724 -0.424 1.00 0.00 O ATOM 287 CB THR A 21 11.182 10.342 1.513 1.00 0.00 C ATOM 288 OG1 THR A 21 11.595 9.753 2.733 1.00 0.00 O ATOM 289 CG2 THR A 21 11.878 11.682 1.393 1.00 0.00 C ATOM 0 H THR A 21 9.418 9.487 3.298 1.00 0.00 H new ATOM 0 HA THR A 21 9.383 11.435 1.074 1.00 0.00 H new ATOM 0 HB THR A 21 11.465 9.723 0.661 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.573 9.693 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.957 11.538 1.446 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.620 12.142 0.439 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.559 12.332 2.208 1.00 0.00 H new ATOM 297 N ASN A 22 9.489 8.153 0.699 1.00 0.00 N ATOM 298 CA ASN A 22 9.037 7.057 -0.154 1.00 0.00 C ATOM 299 C ASN A 22 7.872 6.306 0.484 1.00 0.00 C ATOM 300 O ASN A 22 7.787 6.189 1.707 1.00 0.00 O ATOM 301 CB ASN A 22 10.183 6.077 -0.444 1.00 0.00 C ATOM 302 CG ASN A 22 11.549 6.647 -0.111 1.00 0.00 C ATOM 303 OD1 ASN A 22 12.052 7.532 -0.803 1.00 0.00 O ATOM 304 ND2 ASN A 22 12.157 6.137 0.953 1.00 0.00 N ATOM 0 H ASN A 22 10.117 7.871 1.452 1.00 0.00 H new ATOM 0 HA ASN A 22 8.700 7.496 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.027 5.164 0.130 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.158 5.799 -1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.079 6.478 1.226 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.702 5.404 1.498 1.00 0.00 H new ATOM 311 N CYS A 23 6.984 5.788 -0.358 1.00 0.00 N ATOM 312 CA CYS A 23 5.829 5.035 0.102 1.00 0.00 C ATOM 313 C CYS A 23 5.879 3.620 -0.458 1.00 0.00 C ATOM 314 O CYS A 23 6.847 3.247 -1.117 1.00 0.00 O ATOM 315 CB CYS A 23 4.546 5.732 -0.343 1.00 0.00 C ATOM 316 SG CYS A 23 3.926 6.971 0.841 1.00 0.00 S ATOM 0 H CYS A 23 7.046 5.879 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 23 5.844 4.984 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.723 6.218 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.773 4.980 -0.504 1.00 0.00 H new ATOM 321 N TYR A 24 4.842 2.834 -0.204 1.00 0.00 N ATOM 322 CA TYR A 24 4.803 1.467 -0.709 1.00 0.00 C ATOM 323 C TYR A 24 3.388 0.910 -0.727 1.00 0.00 C ATOM 324 O TYR A 24 2.433 1.572 -0.320 1.00 0.00 O ATOM 325 CB TYR A 24 5.704 0.550 0.121 1.00 0.00 C ATOM 326 CG TYR A 24 5.248 0.364 1.552 1.00 0.00 C ATOM 327 CD1 TYR A 24 4.119 -0.390 1.853 1.00 0.00 C ATOM 328 CD2 TYR A 24 5.951 0.936 2.603 1.00 0.00 C ATOM 329 CE1 TYR A 24 3.706 -0.565 3.159 1.00 0.00 C ATOM 330 CE2 TYR A 24 5.545 0.765 3.912 1.00 0.00 C ATOM 331 CZ TYR A 24 4.421 0.014 4.186 1.00 0.00 C ATOM 332 OH TYR A 24 4.013 -0.157 5.489 1.00 0.00 O ATOM 0 H TYR A 24 4.026 3.113 0.341 1.00 0.00 H new ATOM 0 HA TYR A 24 5.171 1.500 -1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.755 -0.426 -0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.715 0.957 0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.556 -0.846 1.052 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.831 1.525 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.826 -1.153 3.375 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.105 1.217 4.717 1.00 0.00 H new ATOM 0 HH TYR A 24 4.627 0.315 6.089 1.00 0.00 H new ATOM 342 N LYS A 25 3.278 -0.324 -1.193 1.00 0.00 N ATOM 343 CA LYS A 25 1.999 -1.015 -1.266 1.00 0.00 C ATOM 344 C LYS A 25 2.223 -2.521 -1.288 1.00 0.00 C ATOM 345 O LYS A 25 2.962 -3.037 -2.128 1.00 0.00 O ATOM 346 CB LYS A 25 1.214 -0.578 -2.504 1.00 0.00 C ATOM 347 CG LYS A 25 -0.247 -0.998 -2.475 1.00 0.00 C ATOM 348 CD LYS A 25 -1.025 -0.401 -3.636 1.00 0.00 C ATOM 349 CE LYS A 25 -1.975 -1.415 -4.251 1.00 0.00 C ATOM 350 NZ LYS A 25 -2.474 -0.974 -5.583 1.00 0.00 N ATOM 0 H LYS A 25 4.069 -0.873 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 25 1.414 -0.754 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.270 0.507 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.687 -0.998 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.314 -2.085 -2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.698 -0.683 -1.534 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.590 0.465 -3.290 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.330 -0.045 -4.396 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.466 -2.373 -4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.820 -1.573 -3.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.231 -1.613 -5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.846 -0.006 -5.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.694 -0.995 -6.270 1.00 0.00 H new ATOM 364 N LYS A 26 1.598 -3.219 -0.351 1.00 0.00 N ATOM 365 CA LYS A 26 1.743 -4.667 -0.257 1.00 0.00 C ATOM 366 C LYS A 26 0.412 -5.366 -0.440 1.00 0.00 C ATOM 367 O LYS A 26 -0.611 -4.896 0.036 1.00 0.00 O ATOM 368 CB LYS A 26 2.335 -5.067 1.096 1.00 0.00 C ATOM 369 CG LYS A 26 2.200 -4.008 2.182 1.00 0.00 C ATOM 370 CD LYS A 26 2.300 -4.624 3.569 1.00 0.00 C ATOM 371 CE LYS A 26 2.144 -3.577 4.660 1.00 0.00 C ATOM 372 NZ LYS A 26 3.408 -3.371 5.418 1.00 0.00 N ATOM 0 H LYS A 26 0.986 -2.808 0.354 1.00 0.00 H new ATOM 0 HA LYS A 26 2.418 -4.975 -1.055 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.848 -5.981 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.392 -5.299 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.979 -3.256 2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.243 -3.496 2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.531 -5.388 3.685 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.263 -5.122 3.678 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.830 -2.633 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.355 -3.883 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.594 -2.352 5.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.319 -3.795 6.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.195 -3.822 4.909 1.00 0.00 H new ATOM 386 N TRP A 27 0.436 -6.508 -1.107 1.00 0.00 N ATOM 387 CA TRP A 27 -0.781 -7.281 -1.319 1.00 0.00 C ATOM 388 C TRP A 27 -0.483 -8.769 -1.385 1.00 0.00 C ATOM 389 O TRP A 27 0.667 -9.181 -1.535 1.00 0.00 O ATOM 390 CB TRP A 27 -1.508 -6.854 -2.594 1.00 0.00 C ATOM 391 CG TRP A 27 -0.648 -6.808 -3.801 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.581 -7.764 -4.747 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.241 -5.760 -4.210 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.298 -7.399 -5.727 1.00 0.00 N ATOM 395 CE2 TRP A 27 0.819 -6.171 -5.424 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.608 -4.521 -3.677 1.00 0.00 C ATOM 397 CZ2 TRP A 27 1.744 -5.392 -6.114 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.525 -3.748 -4.363 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.084 -4.186 -5.570 1.00 0.00 C ATOM 0 H TRP A 27 1.278 -6.920 -1.509 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.429 -7.083 -0.465 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.333 -7.543 -2.776 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.945 -5.868 -2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -1.142 -8.687 -4.733 1.00 0.00 H new ATOM 0 HE1 TRP A 27 0.529 -7.953 -6.552 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.183 -4.175 -2.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.177 -5.729 -7.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 1.816 -2.789 -3.961 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.798 -3.558 -6.081 1.00 0.00 H new ATOM 410 N TRP A 28 -1.533 -9.568 -1.272 1.00 0.00 N ATOM 411 CA TRP A 28 -1.400 -11.017 -1.317 1.00 0.00 C ATOM 412 C TRP A 28 -2.710 -11.668 -1.739 1.00 0.00 C ATOM 413 O TRP A 28 -3.725 -10.992 -1.915 1.00 0.00 O ATOM 414 CB TRP A 28 -0.992 -11.546 0.053 1.00 0.00 C ATOM 415 CG TRP A 28 -1.876 -11.055 1.138 1.00 0.00 C ATOM 416 CD1 TRP A 28 -2.988 -11.668 1.612 1.00 0.00 C ATOM 417 CD2 TRP A 28 -1.729 -9.840 1.880 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.546 -10.913 2.604 1.00 0.00 N ATOM 419 CE2 TRP A 28 -2.793 -9.787 2.792 1.00 0.00 C ATOM 420 CE3 TRP A 28 -0.800 -8.794 1.863 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -2.960 -8.730 3.683 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -0.967 -7.744 2.747 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.040 -7.720 3.646 1.00 0.00 C ATOM 0 H TRP A 28 -2.490 -9.237 -1.148 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.632 -11.265 -2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.011 -12.636 0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.035 -11.248 0.263 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.375 -12.612 1.258 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.391 -11.151 3.123 1.00 0.00 H new ATOM 0 HE3 TRP A 28 0.031 -8.806 1.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.786 -8.709 4.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.258 -6.929 2.744 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.143 -6.886 4.324 1.00 0.00 H new ATOM 434 N SER A 29 -2.679 -12.986 -1.888 1.00 0.00 N ATOM 435 CA SER A 29 -3.862 -13.741 -2.279 1.00 0.00 C ATOM 436 C SER A 29 -4.355 -14.601 -1.120 1.00 0.00 C ATOM 437 O SER A 29 -3.678 -15.538 -0.700 1.00 0.00 O ATOM 438 CB SER A 29 -3.555 -14.621 -3.492 1.00 0.00 C ATOM 439 OG SER A 29 -3.662 -13.884 -4.697 1.00 0.00 O ATOM 0 H SER A 29 -1.845 -13.555 -1.744 1.00 0.00 H new ATOM 0 HA SER A 29 -4.647 -13.034 -2.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.550 -15.032 -3.402 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.244 -15.465 -3.516 1.00 0.00 H new ATOM 0 HG SER A 29 -3.459 -14.469 -5.457 1.00 0.00 H new ATOM 445 N ASP A 30 -5.537 -14.275 -0.608 1.00 0.00 N ATOM 446 CA ASP A 30 -6.116 -15.019 0.503 1.00 0.00 C ATOM 447 C ASP A 30 -7.043 -16.117 -0.012 1.00 0.00 C ATOM 448 O ASP A 30 -6.933 -16.535 -1.165 1.00 0.00 O ATOM 449 CB ASP A 30 -6.872 -14.069 1.435 1.00 0.00 C ATOM 450 CG ASP A 30 -6.693 -14.429 2.897 1.00 0.00 C ATOM 451 OD1 ASP A 30 -5.606 -14.930 3.255 1.00 0.00 O ATOM 452 OD2 ASP A 30 -7.638 -14.211 3.683 1.00 0.00 O ATOM 0 H ASP A 30 -6.111 -13.502 -0.944 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.310 -15.491 1.065 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.524 -13.049 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.933 -14.088 1.186 1.00 0.00 H new ATOM 457 N HIS A 31 -7.950 -16.584 0.844 1.00 0.00 N ATOM 458 CA HIS A 31 -8.891 -17.640 0.468 1.00 0.00 C ATOM 459 C HIS A 31 -9.457 -17.406 -0.935 1.00 0.00 C ATOM 460 O HIS A 31 -8.938 -17.937 -1.917 1.00 0.00 O ATOM 461 CB HIS A 31 -10.034 -17.751 1.489 1.00 0.00 C ATOM 462 CG HIS A 31 -10.355 -16.471 2.208 1.00 0.00 C ATOM 463 ND1 HIS A 31 -10.907 -16.440 3.472 1.00 0.00 N ATOM 464 CD2 HIS A 31 -10.198 -15.177 1.837 1.00 0.00 C ATOM 465 CE1 HIS A 31 -11.079 -15.185 3.845 1.00 0.00 C ATOM 466 NE2 HIS A 31 -10.657 -14.399 2.872 1.00 0.00 N ATOM 0 H HIS A 31 -8.054 -16.249 1.802 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.339 -18.580 0.462 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.930 -18.099 0.975 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.774 -18.511 2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.789 -14.823 0.902 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.494 -14.857 4.786 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.670 -13.379 2.886 1.00 0.00 H new ATOM 475 N ARG A 32 -10.520 -16.612 -1.026 1.00 0.00 N ATOM 476 CA ARG A 32 -11.145 -16.316 -2.302 1.00 0.00 C ATOM 477 C ARG A 32 -11.097 -14.820 -2.602 1.00 0.00 C ATOM 478 O ARG A 32 -12.061 -14.250 -3.115 1.00 0.00 O ATOM 479 CB ARG A 32 -12.592 -16.802 -2.290 1.00 0.00 C ATOM 480 CG ARG A 32 -12.747 -18.248 -2.729 1.00 0.00 C ATOM 481 CD ARG A 32 -14.007 -18.874 -2.151 1.00 0.00 C ATOM 482 NE ARG A 32 -15.190 -18.057 -2.406 1.00 0.00 N ATOM 483 CZ ARG A 32 -16.438 -18.505 -2.296 1.00 0.00 C ATOM 484 NH1 ARG A 32 -16.670 -19.762 -1.940 1.00 0.00 N ATOM 485 NH2 ARG A 32 -17.459 -17.695 -2.544 1.00 0.00 N ATOM 0 H ARG A 32 -10.965 -16.163 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.594 -16.835 -3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.997 -16.690 -1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.187 -16.165 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.781 -18.297 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.876 -18.821 -2.411 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.151 -19.865 -2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.885 -19.009 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.052 -17.086 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.890 -20.390 -1.749 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.629 -20.100 -1.857 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.288 -16.728 -2.819 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.415 -18.039 -2.459 1.00 0.00 H new ATOM 499 N GLY A 33 -9.973 -14.186 -2.279 1.00 0.00 N ATOM 500 CA GLY A 33 -9.833 -12.762 -2.524 1.00 0.00 C ATOM 501 C GLY A 33 -8.400 -12.284 -2.397 1.00 0.00 C ATOM 502 O GLY A 33 -7.488 -13.080 -2.173 1.00 0.00 O ATOM 0 H GLY A 33 -9.160 -14.631 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.201 -12.532 -3.524 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.458 -12.213 -1.820 1.00 0.00 H new ATOM 506 N THR A 34 -8.201 -10.977 -2.542 1.00 0.00 N ATOM 507 CA THR A 34 -6.871 -10.386 -2.445 1.00 0.00 C ATOM 508 C THR A 34 -6.896 -9.130 -1.578 1.00 0.00 C ATOM 509 O THR A 34 -7.862 -8.368 -1.603 1.00 0.00 O ATOM 510 CB THR A 34 -6.341 -10.046 -3.840 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.316 -11.200 -4.661 1.00 0.00 O ATOM 512 CG2 THR A 34 -4.944 -9.463 -3.827 1.00 0.00 C ATOM 0 H THR A 34 -8.946 -10.306 -2.728 1.00 0.00 H new ATOM 0 HA THR A 34 -6.208 -11.115 -1.978 1.00 0.00 H new ATOM 0 HB THR A 34 -7.026 -9.295 -4.233 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.976 -10.962 -5.549 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.631 -9.245 -4.848 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.939 -8.543 -3.242 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.255 -10.180 -3.381 1.00 0.00 H new ATOM 520 N ILE A 35 -5.829 -8.921 -0.813 1.00 0.00 N ATOM 521 CA ILE A 35 -5.733 -7.753 0.058 1.00 0.00 C ATOM 522 C ILE A 35 -4.525 -6.897 -0.306 1.00 0.00 C ATOM 523 O ILE A 35 -3.563 -7.389 -0.893 1.00 0.00 O ATOM 524 CB ILE A 35 -5.632 -8.161 1.541 1.00 0.00 C ATOM 525 CG1 ILE A 35 -6.715 -9.185 1.884 1.00 0.00 C ATOM 526 CG2 ILE A 35 -5.748 -6.937 2.436 1.00 0.00 C ATOM 527 CD1 ILE A 35 -6.683 -9.639 3.328 1.00 0.00 C ATOM 0 H ILE A 35 -5.021 -9.542 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.645 -7.174 -0.088 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.658 -8.619 1.712 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.693 -8.754 1.669 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.600 -10.054 1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.675 -7.241 3.480 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.943 -6.239 2.204 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.709 -6.452 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.479 -10.364 3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.719 -10.100 3.543 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.828 -8.780 3.983 1.00 0.00 H new ATOM 539 N ILE A 36 -4.583 -5.612 0.040 1.00 0.00 N ATOM 540 CA ILE A 36 -3.491 -4.689 -0.260 1.00 0.00 C ATOM 541 C ILE A 36 -3.443 -3.544 0.753 1.00 0.00 C ATOM 542 O ILE A 36 -4.406 -2.788 0.886 1.00 0.00 O ATOM 543 CB ILE A 36 -3.632 -4.085 -1.678 1.00 0.00 C ATOM 544 CG1 ILE A 36 -4.304 -5.079 -2.636 1.00 0.00 C ATOM 545 CG2 ILE A 36 -2.279 -3.632 -2.210 1.00 0.00 C ATOM 546 CD1 ILE A 36 -4.392 -4.586 -4.066 1.00 0.00 C ATOM 0 H ILE A 36 -5.372 -5.188 0.527 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.569 -5.268 -0.205 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.275 -3.207 -1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.750 -6.017 -2.619 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.309 -5.296 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.403 -3.211 -3.208 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -1.862 -2.875 -1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.603 -4.485 -2.258 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.878 -5.342 -4.682 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.972 -3.664 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.389 -4.397 -4.448 1.00 0.00 H new ATOM 558 N GLU A 37 -2.320 -3.405 1.464 1.00 0.00 N ATOM 559 CA GLU A 37 -2.174 -2.335 2.451 1.00 0.00 C ATOM 560 C GLU A 37 -1.180 -1.281 1.964 1.00 0.00 C ATOM 561 O GLU A 37 -0.390 -1.534 1.055 1.00 0.00 O ATOM 562 CB GLU A 37 -1.732 -2.893 3.810 1.00 0.00 C ATOM 563 CG GLU A 37 -1.096 -4.273 3.742 1.00 0.00 C ATOM 564 CD GLU A 37 -0.898 -4.891 5.111 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.608 -4.483 6.054 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.034 -5.782 5.242 1.00 0.00 O ATOM 0 H GLU A 37 -1.507 -4.014 1.375 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.149 -1.864 2.576 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.022 -2.200 4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.598 -2.937 4.471 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.724 -4.929 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.133 -4.201 3.237 1.00 0.00 H new ATOM 573 N ARG A 38 -1.233 -0.097 2.570 1.00 0.00 N ATOM 574 CA ARG A 38 -0.343 0.998 2.190 1.00 0.00 C ATOM 575 C ARG A 38 0.580 1.383 3.343 1.00 0.00 C ATOM 576 O ARG A 38 0.507 0.808 4.430 1.00 0.00 O ATOM 577 CB ARG A 38 -1.153 2.225 1.754 1.00 0.00 C ATOM 578 CG ARG A 38 -2.437 1.892 1.008 1.00 0.00 C ATOM 579 CD ARG A 38 -2.231 1.916 -0.497 1.00 0.00 C ATOM 580 NE ARG A 38 -3.458 1.591 -1.221 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.990 0.373 -1.266 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.412 -0.636 -0.627 1.00 0.00 N ATOM 583 NH2 ARG A 38 -5.106 0.161 -1.951 1.00 0.00 N ATOM 0 H ARG A 38 -1.881 0.129 3.325 1.00 0.00 H new ATOM 0 HA ARG A 38 0.265 0.652 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.401 2.815 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.528 2.851 1.117 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.790 0.907 1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.213 2.607 1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.882 2.903 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.451 1.205 -0.768 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.934 2.342 -1.721 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.554 -0.480 -0.097 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.825 -1.568 -0.666 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.556 0.932 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.514 -0.773 -1.985 1.00 0.00 H new ATOM 597 N GLY A 39 1.446 2.364 3.097 1.00 0.00 N ATOM 598 CA GLY A 39 2.369 2.815 4.121 1.00 0.00 C ATOM 599 C GLY A 39 3.231 3.971 3.650 1.00 0.00 C ATOM 600 O GLY A 39 3.112 4.416 2.509 1.00 0.00 O ATOM 0 H GLY A 39 1.523 2.854 2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.808 3.120 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.010 1.985 4.421 1.00 0.00 H new ATOM 604 N CYS A 40 4.099 4.460 4.530 1.00 0.00 N ATOM 605 CA CYS A 40 4.981 5.572 4.195 1.00 0.00 C ATOM 606 C CYS A 40 6.441 5.213 4.459 1.00 0.00 C ATOM 607 O CYS A 40 7.019 5.618 5.467 1.00 0.00 O ATOM 608 CB CYS A 40 4.590 6.818 4.995 1.00 0.00 C ATOM 609 SG CYS A 40 3.771 8.108 4.002 1.00 0.00 S ATOM 0 H CYS A 40 4.210 4.104 5.479 1.00 0.00 H new ATOM 0 HA CYS A 40 4.870 5.784 3.131 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.926 6.522 5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.485 7.239 5.453 1.00 0.00 H new ATOM 614 N GLY A 41 7.031 4.451 3.542 1.00 0.00 N ATOM 615 CA GLY A 41 8.417 4.048 3.687 1.00 0.00 C ATOM 616 C GLY A 41 8.799 2.950 2.715 1.00 0.00 C ATOM 617 O GLY A 41 8.323 2.924 1.580 1.00 0.00 O ATOM 0 H GLY A 41 6.572 4.105 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.063 4.912 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.589 3.704 4.707 1.00 0.00 H new ATOM 621 N CYS A 42 9.658 2.038 3.159 1.00 0.00 N ATOM 622 CA CYS A 42 10.096 0.929 2.321 1.00 0.00 C ATOM 623 C CYS A 42 10.665 -0.203 3.174 1.00 0.00 C ATOM 624 O CYS A 42 11.811 -0.614 2.994 1.00 0.00 O ATOM 625 CB CYS A 42 11.139 1.404 1.307 1.00 0.00 C ATOM 626 SG CYS A 42 11.501 0.195 -0.008 1.00 0.00 S ATOM 0 H CYS A 42 10.064 2.046 4.095 1.00 0.00 H new ATOM 0 HA CYS A 42 9.229 0.549 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.790 2.330 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 42 12.063 1.638 1.835 1.00 0.00 H new ATOM 631 N PRO A 43 9.865 -0.721 4.123 1.00 0.00 N ATOM 632 CA PRO A 43 10.292 -1.804 5.011 1.00 0.00 C ATOM 633 C PRO A 43 10.208 -3.172 4.342 1.00 0.00 C ATOM 634 O PRO A 43 10.045 -3.270 3.126 1.00 0.00 O ATOM 635 CB PRO A 43 9.294 -1.710 6.164 1.00 0.00 C ATOM 636 CG PRO A 43 8.048 -1.189 5.535 1.00 0.00 C ATOM 637 CD PRO A 43 8.484 -0.284 4.411 1.00 0.00 C ATOM 0 HA PRO A 43 11.334 -1.704 5.314 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.129 -2.683 6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.653 -1.042 6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.432 -2.006 5.159 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.445 -0.643 6.261 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.840 -0.391 3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.449 0.765 4.705 1.00 0.00 H new ATOM 645 N LYS A 44 10.326 -4.226 5.143 1.00 0.00 N ATOM 646 CA LYS A 44 10.268 -5.589 4.629 1.00 0.00 C ATOM 647 C LYS A 44 8.899 -6.215 4.882 1.00 0.00 C ATOM 648 O LYS A 44 8.002 -5.572 5.426 1.00 0.00 O ATOM 649 CB LYS A 44 11.361 -6.445 5.274 1.00 0.00 C ATOM 650 CG LYS A 44 12.148 -7.281 4.279 1.00 0.00 C ATOM 651 CD LYS A 44 12.844 -6.409 3.246 1.00 0.00 C ATOM 652 CE LYS A 44 14.249 -6.909 2.950 1.00 0.00 C ATOM 653 NZ LYS A 44 15.283 -6.122 3.677 1.00 0.00 N ATOM 0 H LYS A 44 10.463 -4.162 6.152 1.00 0.00 H new ATOM 0 HA LYS A 44 10.432 -5.550 3.552 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.049 -5.794 5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.905 -7.106 6.011 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.888 -7.879 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.477 -7.977 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.260 -6.397 2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 44 12.891 -5.382 3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.327 -7.959 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.436 -6.852 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.227 -6.494 3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.225 -5.124 3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.120 -6.197 4.701 1.00 0.00 H new ATOM 667 N VAL A 45 8.751 -7.473 4.481 1.00 0.00 N ATOM 668 CA VAL A 45 7.496 -8.195 4.660 1.00 0.00 C ATOM 669 C VAL A 45 7.764 -9.630 5.135 1.00 0.00 C ATOM 670 O VAL A 45 8.653 -9.854 5.955 1.00 0.00 O ATOM 671 CB VAL A 45 6.672 -8.200 3.353 1.00 0.00 C ATOM 672 CG1 VAL A 45 6.369 -6.776 2.909 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.406 -8.965 2.260 1.00 0.00 C ATOM 0 H VAL A 45 9.487 -8.015 4.028 1.00 0.00 H new ATOM 0 HA VAL A 45 6.914 -7.681 5.425 1.00 0.00 H new ATOM 0 HB VAL A 45 5.725 -8.706 3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.788 -6.798 1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.798 -6.266 3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.303 -6.242 2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.810 -8.957 1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.369 -8.492 2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.565 -9.995 2.581 1.00 0.00 H new ATOM 683 N LYS A 46 7.005 -10.602 4.622 1.00 0.00 N ATOM 684 CA LYS A 46 7.188 -11.987 5.007 1.00 0.00 C ATOM 685 C LYS A 46 6.718 -12.931 3.901 1.00 0.00 C ATOM 686 O LYS A 46 5.733 -12.653 3.218 1.00 0.00 O ATOM 687 CB LYS A 46 6.438 -12.285 6.306 1.00 0.00 C ATOM 688 CG LYS A 46 4.931 -12.167 6.169 1.00 0.00 C ATOM 689 CD LYS A 46 4.391 -10.952 6.907 1.00 0.00 C ATOM 690 CE LYS A 46 3.006 -11.215 7.474 1.00 0.00 C ATOM 691 NZ LYS A 46 2.124 -10.021 7.360 1.00 0.00 N ATOM 0 H LYS A 46 6.262 -10.447 3.941 1.00 0.00 H new ATOM 0 HA LYS A 46 8.253 -12.152 5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.688 -13.292 6.639 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.780 -11.599 7.081 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.666 -12.099 5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.459 -13.069 6.559 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.071 -10.684 7.715 1.00 0.00 H new ATOM 0 HD3 LYS A 46 4.352 -10.100 6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.551 -12.054 6.947 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.091 -11.505 8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.189 -10.241 7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.545 -9.227 7.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.022 -9.759 6.359 1.00 0.00 H new ATOM 705 N PRO A 47 7.430 -14.060 3.707 1.00 0.00 N ATOM 706 CA PRO A 47 7.107 -15.049 2.687 1.00 0.00 C ATOM 707 C PRO A 47 5.606 -15.197 2.453 1.00 0.00 C ATOM 708 O PRO A 47 4.838 -15.402 3.394 1.00 0.00 O ATOM 709 CB PRO A 47 7.681 -16.340 3.270 1.00 0.00 C ATOM 710 CG PRO A 47 8.721 -15.942 4.257 1.00 0.00 C ATOM 711 CD PRO A 47 8.621 -14.458 4.466 1.00 0.00 C ATOM 0 HA PRO A 47 7.512 -14.773 1.713 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.899 -16.929 3.749 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.111 -16.961 2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.574 -16.470 5.199 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.713 -16.209 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.519 -14.212 5.523 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.512 -13.945 4.104 1.00 0.00 H new ATOM 719 N GLY A 48 5.195 -15.090 1.193 1.00 0.00 N ATOM 720 CA GLY A 48 3.789 -15.214 0.858 1.00 0.00 C ATOM 721 C GLY A 48 3.126 -13.869 0.631 1.00 0.00 C ATOM 722 O GLY A 48 2.110 -13.780 -0.059 1.00 0.00 O ATOM 0 H GLY A 48 5.811 -14.920 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.685 -15.823 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.272 -15.739 1.661 1.00 0.00 H new ATOM 726 N VAL A 49 3.699 -12.820 1.212 1.00 0.00 N ATOM 727 CA VAL A 49 3.155 -11.475 1.070 1.00 0.00 C ATOM 728 C VAL A 49 3.959 -10.657 0.064 1.00 0.00 C ATOM 729 O VAL A 49 5.190 -10.695 0.061 1.00 0.00 O ATOM 730 CB VAL A 49 3.138 -10.731 2.419 1.00 0.00 C ATOM 731 CG1 VAL A 49 2.391 -9.412 2.295 1.00 0.00 C ATOM 732 CG2 VAL A 49 2.520 -11.604 3.501 1.00 0.00 C ATOM 0 H VAL A 49 4.540 -12.876 1.786 1.00 0.00 H new ATOM 0 HA VAL A 49 2.132 -11.586 0.709 1.00 0.00 H new ATOM 0 HB VAL A 49 4.167 -10.511 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.390 -8.902 3.258 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.883 -8.784 1.552 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.364 -9.603 1.985 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.516 -11.063 4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.497 -11.857 3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.104 -12.518 3.608 1.00 0.00 H new ATOM 742 N ASN A 50 3.255 -9.919 -0.788 1.00 0.00 N ATOM 743 CA ASN A 50 3.906 -9.089 -1.799 1.00 0.00 C ATOM 744 C ASN A 50 4.027 -7.647 -1.319 1.00 0.00 C ATOM 745 O ASN A 50 3.220 -7.179 -0.516 1.00 0.00 O ATOM 746 CB ASN A 50 3.126 -9.131 -3.117 1.00 0.00 C ATOM 747 CG ASN A 50 2.506 -10.489 -3.388 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.179 -11.517 -3.317 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.215 -10.498 -3.701 1.00 0.00 N ATOM 0 H ASN A 50 2.236 -9.878 -0.800 1.00 0.00 H new ATOM 0 HA ASN A 50 4.906 -9.489 -1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.340 -8.376 -3.094 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.794 -8.871 -3.938 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.743 -11.381 -3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.696 -9.621 -3.748 1.00 0.00 H new ATOM 756 N LEU A 51 5.044 -6.950 -1.814 1.00 0.00 N ATOM 757 CA LEU A 51 5.277 -5.565 -1.435 1.00 0.00 C ATOM 758 C LEU A 51 6.157 -4.859 -2.464 1.00 0.00 C ATOM 759 O LEU A 51 7.044 -5.470 -3.059 1.00 0.00 O ATOM 760 CB LEU A 51 5.939 -5.508 -0.059 1.00 0.00 C ATOM 761 CG LEU A 51 6.393 -4.120 0.388 1.00 0.00 C ATOM 762 CD1 LEU A 51 5.222 -3.341 0.962 1.00 0.00 C ATOM 763 CD2 LEU A 51 7.515 -4.239 1.405 1.00 0.00 C ATOM 0 H LEU A 51 5.720 -7.324 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 51 4.316 -5.053 -1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.239 -5.899 0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.803 -6.172 -0.062 1.00 0.00 H new ATOM 0 HG LEU A 51 6.771 -3.576 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.561 -2.354 1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.448 -3.234 0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.815 -3.875 1.821 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.831 -3.243 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.162 -4.796 2.273 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.359 -4.763 0.956 1.00 0.00 H new ATOM 775 N ASN A 52 5.909 -3.568 -2.663 1.00 0.00 N ATOM 776 CA ASN A 52 6.688 -2.782 -3.616 1.00 0.00 C ATOM 777 C ASN A 52 6.677 -1.297 -3.249 1.00 0.00 C ATOM 778 O ASN A 52 5.615 -0.688 -3.116 1.00 0.00 O ATOM 779 CB ASN A 52 6.156 -2.988 -5.041 1.00 0.00 C ATOM 780 CG ASN A 52 4.967 -2.102 -5.371 1.00 0.00 C ATOM 781 OD1 ASN A 52 4.957 -1.412 -6.389 1.00 0.00 O ATOM 782 ND2 ASN A 52 3.959 -2.115 -4.507 1.00 0.00 N ATOM 0 H ASN A 52 5.178 -3.045 -2.180 1.00 0.00 H new ATOM 0 HA ASN A 52 7.720 -3.129 -3.574 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.957 -2.790 -5.753 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.869 -4.032 -5.167 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.135 -1.538 -4.676 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.008 -2.702 -3.675 1.00 0.00 H new ATOM 789 N CYS A 53 7.868 -0.725 -3.089 1.00 0.00 N ATOM 790 CA CYS A 53 8.005 0.680 -2.742 1.00 0.00 C ATOM 791 C CYS A 53 7.970 1.555 -3.991 1.00 0.00 C ATOM 792 O CYS A 53 8.235 1.087 -5.099 1.00 0.00 O ATOM 793 CB CYS A 53 9.315 0.904 -1.992 1.00 0.00 C ATOM 794 SG CYS A 53 9.668 -0.336 -0.703 1.00 0.00 S ATOM 0 H CYS A 53 8.754 -1.219 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 53 7.167 0.958 -2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.135 0.907 -2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.291 1.892 -1.532 1.00 0.00 H new ATOM 799 N CYS A 54 7.646 2.827 -3.800 1.00 0.00 N ATOM 800 CA CYS A 54 7.577 3.780 -4.901 1.00 0.00 C ATOM 801 C CYS A 54 7.666 5.199 -4.394 1.00 0.00 C ATOM 802 O CYS A 54 7.361 5.491 -3.238 1.00 0.00 O ATOM 803 CB CYS A 54 6.297 3.592 -5.714 1.00 0.00 C ATOM 804 SG CYS A 54 4.830 3.175 -4.716 1.00 0.00 S ATOM 0 H CYS A 54 7.425 3.225 -2.887 1.00 0.00 H new ATOM 0 HA CYS A 54 8.430 3.590 -5.553 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.096 4.508 -6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.459 2.803 -6.448 1.00 0.00 H new ATOM 809 N ARG A 55 8.123 6.065 -5.272 1.00 0.00 N ATOM 810 CA ARG A 55 8.309 7.455 -4.950 1.00 0.00 C ATOM 811 C ARG A 55 7.490 8.352 -5.874 1.00 0.00 C ATOM 812 O ARG A 55 7.941 9.427 -6.272 1.00 0.00 O ATOM 813 CB ARG A 55 9.795 7.785 -5.059 1.00 0.00 C ATOM 814 CG ARG A 55 10.683 6.591 -5.387 1.00 0.00 C ATOM 815 CD ARG A 55 12.131 6.845 -4.998 1.00 0.00 C ATOM 816 NE ARG A 55 12.561 8.189 -5.361 1.00 0.00 N ATOM 817 CZ ARG A 55 13.748 8.701 -5.043 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.626 7.981 -4.355 1.00 0.00 N ATOM 819 NH2 ARG A 55 14.058 9.936 -5.413 1.00 0.00 N ATOM 0 H ARG A 55 8.375 5.821 -6.230 1.00 0.00 H new ATOM 0 HA ARG A 55 7.961 7.638 -3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.930 8.545 -5.828 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.128 8.222 -4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.315 5.709 -4.864 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.625 6.376 -6.454 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.249 6.703 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.773 6.113 -5.488 1.00 0.00 H new ATOM 0 HE ARG A 55 11.914 8.773 -5.891 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.392 7.031 -4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.534 8.378 -4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.387 10.494 -5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.967 10.328 -5.169 1.00 0.00 H new ATOM 833 N THR A 56 6.282 7.908 -6.212 1.00 0.00 N ATOM 834 CA THR A 56 5.404 8.675 -7.089 1.00 0.00 C ATOM 835 C THR A 56 4.074 8.970 -6.399 1.00 0.00 C ATOM 836 O THR A 56 3.639 8.223 -5.523 1.00 0.00 O ATOM 837 CB THR A 56 5.160 7.918 -8.398 1.00 0.00 C ATOM 838 OG1 THR A 56 5.919 6.722 -8.439 1.00 0.00 O ATOM 839 CG2 THR A 56 5.512 8.726 -9.628 1.00 0.00 C ATOM 0 H THR A 56 5.890 7.022 -5.892 1.00 0.00 H new ATOM 0 HA THR A 56 5.894 9.622 -7.316 1.00 0.00 H new ATOM 0 HB THR A 56 4.091 7.706 -8.413 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.747 6.254 -9.283 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.316 8.133 -10.521 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.906 9.632 -9.654 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.567 8.996 -9.596 1.00 0.00 H new ATOM 847 N ASP A 57 3.433 10.061 -6.804 1.00 0.00 N ATOM 848 CA ASP A 57 2.153 10.451 -6.224 1.00 0.00 C ATOM 849 C ASP A 57 1.074 9.428 -6.565 1.00 0.00 C ATOM 850 O ASP A 57 0.859 9.104 -7.732 1.00 0.00 O ATOM 851 CB ASP A 57 1.742 11.836 -6.731 1.00 0.00 C ATOM 852 CG ASP A 57 1.339 12.766 -5.604 1.00 0.00 C ATOM 853 OD1 ASP A 57 0.426 12.405 -4.834 1.00 0.00 O ATOM 854 OD2 ASP A 57 1.938 13.857 -5.492 1.00 0.00 O ATOM 0 H ASP A 57 3.778 10.690 -7.530 1.00 0.00 H new ATOM 0 HA ASP A 57 2.265 10.489 -5.140 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.570 12.278 -7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.911 11.733 -7.429 1.00 0.00 H new ATOM 859 N ARG A 58 0.400 8.920 -5.537 1.00 0.00 N ATOM 860 CA ARG A 58 -0.655 7.932 -5.730 1.00 0.00 C ATOM 861 C ARG A 58 -0.095 6.646 -6.331 1.00 0.00 C ATOM 862 O ARG A 58 -0.804 5.909 -7.015 1.00 0.00 O ATOM 863 CB ARG A 58 -1.752 8.495 -6.636 1.00 0.00 C ATOM 864 CG ARG A 58 -2.355 9.793 -6.127 1.00 0.00 C ATOM 865 CD ARG A 58 -3.598 10.176 -6.912 1.00 0.00 C ATOM 866 NE ARG A 58 -3.721 11.623 -7.074 1.00 0.00 N ATOM 867 CZ ARG A 58 -4.672 12.210 -7.797 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.582 11.478 -8.428 1.00 0.00 N ATOM 869 NH2 ARG A 58 -4.712 13.533 -7.891 1.00 0.00 N ATOM 0 H ARG A 58 0.566 9.176 -4.564 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.082 7.700 -4.754 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.340 8.661 -7.631 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.543 7.752 -6.739 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.608 9.689 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.617 10.592 -6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.566 9.703 -7.894 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.481 9.792 -6.401 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.038 12.218 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.555 10.461 -8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.309 11.933 -8.981 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.014 14.100 -7.409 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.441 13.983 -8.445 1.00 0.00 H new ATOM 883 N CYS A 59 1.183 6.383 -6.072 1.00 0.00 N ATOM 884 CA CYS A 59 1.837 5.191 -6.587 1.00 0.00 C ATOM 885 C CYS A 59 1.249 3.926 -5.963 1.00 0.00 C ATOM 886 O CYS A 59 1.310 2.846 -6.552 1.00 0.00 O ATOM 887 CB CYS A 59 3.342 5.267 -6.319 1.00 0.00 C ATOM 888 SG CYS A 59 3.823 4.932 -4.593 1.00 0.00 S ATOM 0 H CYS A 59 1.784 6.983 -5.507 1.00 0.00 H new ATOM 0 HA CYS A 59 1.666 5.143 -7.663 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.850 4.554 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.697 6.260 -6.595 1.00 0.00 H new ATOM 893 N ASN A 60 0.680 4.069 -4.770 1.00 0.00 N ATOM 894 CA ASN A 60 0.083 2.938 -4.067 1.00 0.00 C ATOM 895 C ASN A 60 -1.439 3.042 -4.075 1.00 0.00 C ATOM 896 O ASN A 60 -2.105 2.606 -3.138 1.00 0.00 O ATOM 897 CB ASN A 60 0.593 2.881 -2.626 1.00 0.00 C ATOM 898 CG ASN A 60 0.322 4.162 -1.862 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.173 5.140 -2.422 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.648 4.163 -0.574 1.00 0.00 N ATOM 0 H ASN A 60 0.620 4.956 -4.270 1.00 0.00 H new ATOM 0 HA ASN A 60 0.373 2.023 -4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.119 2.047 -2.109 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.665 2.685 -2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.490 4.997 -0.009 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.056 3.330 -0.151 1.00 0.00 H new ATOM 907 N ASN A 61 -1.982 3.624 -5.138 1.00 0.00 N ATOM 908 CA ASN A 61 -3.421 3.787 -5.270 1.00 0.00 C ATOM 909 C ASN A 61 -4.116 2.435 -5.391 1.00 0.00 C ATOM 910 O ASN A 61 -3.745 1.659 -6.297 1.00 0.00 O ATOM 911 CB ASN A 61 -3.734 4.650 -6.490 1.00 0.00 C ATOM 912 CG ASN A 61 -3.247 4.025 -7.782 1.00 0.00 C ATOM 913 OD1 ASN A 61 -2.233 3.326 -7.803 1.00 0.00 O ATOM 914 ND2 ASN A 61 -3.966 4.276 -8.869 1.00 0.00 N ATOM 915 OXT ASN A 61 -5.024 2.162 -4.578 1.00 0.00 O ATOM 0 H ASN A 61 -1.443 3.991 -5.922 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.795 4.281 -4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.810 4.811 -6.551 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.272 5.629 -6.367 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -3.685 3.884 -9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -4.799 4.861 -8.805 1.00 0.00 H new TER 922 ASN A 61