USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 64 ZNZN :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= -0.653 K(o=-0.65,f=-5!) USER MOD Set 1.2: A 21 SER OG : rot 54:sc= 0.00142 USER MOD Single : A 1 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 1 GLN N :NH3+ 168:sc= -0.0723 (180deg=-0.312) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -1.16 USER MOD Single : A 19 GLN : amide:sc= 0.326 K(o=0.33,f=-2.2!) USER MOD Single : A 22 ASN : amide:sc= -1.23 K(o=-1.2,f=-2.3!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0751 K(o=-0.075,f=-0.6) USER MOD Single : A 36 GLN : amide:sc= -0.82 K(o=-0.82,f=-4!) USER MOD Single : A 39 TYR OH : rot 72:sc= -1.14 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.4!) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 57 SER OG : rot 91:sc= 0.651 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 7.265 15.493 8.060 1.00 9.95 N ATOM 2 CA GLN A 1 6.180 14.492 8.246 1.00 9.43 C ATOM 3 C GLN A 1 4.837 15.032 7.758 1.00 8.37 C ATOM 4 O GLN A 1 4.435 16.140 8.117 1.00 8.33 O ATOM 5 CB GLN A 1 6.095 14.115 9.731 1.00 10.05 C ATOM 6 CG GLN A 1 5.840 15.294 10.658 1.00 10.75 C ATOM 7 CD GLN A 1 5.788 14.893 12.123 1.00 11.47 C ATOM 8 OE1 GLN A 1 5.770 13.709 12.455 1.00 11.85 O ATOM 9 NE2 GLN A 1 5.761 15.883 13.008 1.00 11.87 N ATOM 0 H1 GLN A 1 8.113 15.186 8.578 1.00 9.95 H new ATOM 0 H2 GLN A 1 7.489 15.578 7.048 1.00 9.95 H new ATOM 0 H3 GLN A 1 6.952 16.416 8.424 1.00 9.95 H new ATOM 0 HA GLN A 1 6.413 13.607 7.653 1.00 9.43 H new ATOM 0 HB2 GLN A 1 5.298 13.383 9.864 1.00 10.05 H new ATOM 0 HB3 GLN A 1 7.026 13.630 10.025 1.00 10.05 H new ATOM 0 HG2 GLN A 1 6.625 16.037 10.517 1.00 10.75 H new ATOM 0 HG3 GLN A 1 4.898 15.769 10.383 1.00 10.75 H new ATOM 0 HE21 GLN A 1 5.777 16.852 12.690 1.00 11.87 H new ATOM 0 HE22 GLN A 1 5.724 15.674 14.006 1.00 11.87 H new ATOM 18 N SER A 2 4.151 14.242 6.931 1.00 7.75 N ATOM 19 CA SER A 2 2.856 14.638 6.390 1.00 6.89 C ATOM 20 C SER A 2 1.793 13.583 6.690 1.00 6.25 C ATOM 21 O SER A 2 1.779 12.513 6.082 1.00 6.38 O ATOM 22 CB SER A 2 2.959 14.865 4.880 1.00 6.75 C ATOM 23 OG SER A 2 3.314 16.207 4.590 1.00 7.08 O ATOM 0 H SER A 2 4.473 13.325 6.623 1.00 7.75 H new ATOM 0 HA SER A 2 2.559 15.570 6.870 1.00 6.89 H new ATOM 0 HB2 SER A 2 3.702 14.189 4.457 1.00 6.75 H new ATOM 0 HB3 SER A 2 2.006 14.627 4.407 1.00 6.75 H new ATOM 0 HG SER A 2 3.375 16.327 3.619 1.00 7.08 H new ATOM 29 N LEU A 3 0.904 13.898 7.631 1.00 5.91 N ATOM 30 CA LEU A 3 -0.170 12.984 8.015 1.00 5.70 C ATOM 31 C LEU A 3 -1.487 13.366 7.328 1.00 4.82 C ATOM 32 O LEU A 3 -2.570 13.161 7.884 1.00 5.19 O ATOM 33 CB LEU A 3 -0.345 12.987 9.538 1.00 6.47 C ATOM 34 CG LEU A 3 0.310 11.813 10.269 1.00 7.40 C ATOM 35 CD1 LEU A 3 0.869 12.264 11.610 1.00 8.18 C ATOM 36 CD2 LEU A 3 -0.688 10.678 10.456 1.00 7.98 C ATOM 0 H LEU A 3 0.907 14.781 8.142 1.00 5.91 H new ATOM 0 HA LEU A 3 0.103 11.980 7.691 1.00 5.70 H new ATOM 0 HB2 LEU A 3 0.066 13.916 9.934 1.00 6.47 H new ATOM 0 HB3 LEU A 3 -1.411 12.987 9.766 1.00 6.47 H new ATOM 0 HG LEU A 3 1.137 11.445 9.661 1.00 7.40 H new ATOM 0 HD11 LEU A 3 1.331 11.416 12.115 1.00 8.18 H new ATOM 0 HD12 LEU A 3 1.616 13.042 11.450 1.00 8.18 H new ATOM 0 HD13 LEU A 3 0.061 12.658 12.227 1.00 8.18 H new ATOM 0 HD21 LEU A 3 -0.205 9.851 10.977 1.00 7.98 H new ATOM 0 HD22 LEU A 3 -1.536 11.032 11.043 1.00 7.98 H new ATOM 0 HD23 LEU A 3 -1.038 10.337 9.482 1.00 7.98 H new ATOM 48 N ILE A 4 -1.387 13.915 6.116 1.00 3.99 N ATOM 49 CA ILE A 4 -2.565 14.319 5.354 1.00 3.40 C ATOM 50 C ILE A 4 -3.128 13.140 4.565 1.00 2.92 C ATOM 51 O ILE A 4 -2.377 12.357 3.983 1.00 3.39 O ATOM 52 CB ILE A 4 -2.240 15.472 4.378 1.00 3.32 C ATOM 53 CG1 ILE A 4 -1.532 16.618 5.109 1.00 3.06 C ATOM 54 CG2 ILE A 4 -3.509 15.973 3.700 1.00 3.49 C ATOM 55 CD1 ILE A 4 -0.407 17.238 4.309 1.00 3.12 C ATOM 0 H ILE A 4 -0.500 14.089 5.643 1.00 3.99 H new ATOM 0 HA ILE A 4 -3.308 14.666 6.072 1.00 3.40 H new ATOM 0 HB ILE A 4 -1.567 15.090 3.610 1.00 3.32 H new ATOM 0 HG12 ILE A 4 -2.262 17.389 5.353 1.00 3.06 H new ATOM 0 HG13 ILE A 4 -1.134 16.246 6.053 1.00 3.06 H new ATOM 0 HG21 ILE A 4 -3.260 16.785 3.016 1.00 3.49 H new ATOM 0 HG22 ILE A 4 -3.970 15.158 3.142 1.00 3.49 H new ATOM 0 HG23 ILE A 4 -4.206 16.336 4.455 1.00 3.49 H new ATOM 0 HD11 ILE A 4 0.050 18.042 4.886 1.00 3.12 H new ATOM 0 HD12 ILE A 4 0.343 16.479 4.087 1.00 3.12 H new ATOM 0 HD13 ILE A 4 -0.803 17.640 3.376 1.00 3.12 H new ATOM 67 N ASP A 5 -4.456 13.023 4.547 1.00 2.57 N ATOM 68 CA ASP A 5 -5.121 11.939 3.828 1.00 2.62 C ATOM 69 C ASP A 5 -5.216 12.253 2.335 1.00 2.12 C ATOM 70 O ASP A 5 -6.310 12.374 1.780 1.00 2.65 O ATOM 71 CB ASP A 5 -6.516 11.692 4.407 1.00 3.35 C ATOM 72 CG ASP A 5 -6.473 10.889 5.692 1.00 4.28 C ATOM 73 OD1 ASP A 5 -5.877 11.375 6.677 1.00 4.85 O ATOM 74 OD2 ASP A 5 -7.032 9.773 5.714 1.00 4.80 O ATOM 0 H ASP A 5 -5.091 13.665 5.022 1.00 2.57 H new ATOM 0 HA ASP A 5 -4.525 11.035 3.950 1.00 2.62 H new ATOM 0 HB2 ASP A 5 -7.003 12.649 4.595 1.00 3.35 H new ATOM 0 HB3 ASP A 5 -7.124 11.164 3.672 1.00 3.35 H new ATOM 79 N GLU A 6 -4.059 12.380 1.691 1.00 1.83 N ATOM 80 CA GLU A 6 -3.999 12.675 0.262 1.00 2.10 C ATOM 81 C GLU A 6 -4.167 11.401 -0.560 1.00 2.06 C ATOM 82 O GLU A 6 -4.947 11.365 -1.513 1.00 2.67 O ATOM 83 CB GLU A 6 -2.668 13.347 -0.087 1.00 2.65 C ATOM 84 CG GLU A 6 -2.333 14.541 0.793 1.00 3.30 C ATOM 85 CD GLU A 6 -0.959 15.120 0.507 1.00 3.84 C ATOM 86 OE1 GLU A 6 -0.525 15.080 -0.665 1.00 4.31 O ATOM 87 OE2 GLU A 6 -0.316 15.615 1.456 1.00 4.23 O ATOM 0 H GLU A 6 -3.147 12.283 2.138 1.00 1.83 H new ATOM 0 HA GLU A 6 -4.816 13.356 0.021 1.00 2.10 H new ATOM 0 HB2 GLU A 6 -1.868 12.611 -0.005 1.00 2.65 H new ATOM 0 HB3 GLU A 6 -2.697 13.671 -1.127 1.00 2.65 H new ATOM 0 HG2 GLU A 6 -3.086 15.316 0.647 1.00 3.30 H new ATOM 0 HG3 GLU A 6 -2.384 14.240 1.839 1.00 3.30 H new ATOM 94 N ASP A 7 -3.428 10.357 -0.184 1.00 1.91 N ATOM 95 CA ASP A 7 -3.493 9.076 -0.885 1.00 1.97 C ATOM 96 C ASP A 7 -4.338 8.060 -0.113 1.00 1.69 C ATOM 97 O ASP A 7 -4.080 6.858 -0.173 1.00 2.08 O ATOM 98 CB ASP A 7 -2.080 8.521 -1.093 1.00 2.51 C ATOM 99 CG ASP A 7 -1.448 8.991 -2.390 1.00 3.25 C ATOM 100 OD1 ASP A 7 -1.401 10.220 -2.620 1.00 3.71 O ATOM 101 OD2 ASP A 7 -0.996 8.130 -3.175 1.00 3.81 O ATOM 0 H ASP A 7 -2.778 10.374 0.602 1.00 1.91 H new ATOM 0 HA ASP A 7 -3.966 9.247 -1.852 1.00 1.97 H new ATOM 0 HB2 ASP A 7 -1.449 8.823 -0.257 1.00 2.51 H new ATOM 0 HB3 ASP A 7 -2.118 7.432 -1.087 1.00 2.51 H new ATOM 106 N ALA A 8 -5.345 8.546 0.613 1.00 1.36 N ATOM 107 CA ALA A 8 -6.216 7.673 1.397 1.00 1.52 C ATOM 108 C ALA A 8 -7.308 7.032 0.531 1.00 1.56 C ATOM 109 O ALA A 8 -8.495 7.095 0.859 1.00 1.92 O ATOM 110 CB ALA A 8 -6.828 8.453 2.554 1.00 1.86 C ATOM 0 H ALA A 8 -5.577 9.537 0.674 1.00 1.36 H new ATOM 0 HA ALA A 8 -5.609 6.862 1.798 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -7.476 7.796 3.134 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -6.034 8.837 3.195 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.413 9.286 2.163 1.00 1.86 H new ATOM 116 N VAL A 9 -6.892 6.400 -0.567 1.00 1.42 N ATOM 117 CA VAL A 9 -7.819 5.732 -1.479 1.00 1.48 C ATOM 118 C VAL A 9 -7.113 4.609 -2.236 1.00 1.38 C ATOM 119 O VAL A 9 -5.988 4.782 -2.707 1.00 1.50 O ATOM 120 CB VAL A 9 -8.436 6.714 -2.503 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.463 7.615 -1.834 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.354 7.543 -3.182 1.00 1.71 C ATOM 0 H VAL A 9 -5.913 6.337 -0.847 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.621 5.322 -0.865 1.00 1.48 H new ATOM 0 HB VAL A 9 -8.943 6.128 -3.269 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.884 8.297 -2.572 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.259 7.005 -1.408 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.982 8.189 -1.042 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -7.813 8.225 -3.897 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.810 8.116 -2.431 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -6.663 6.881 -3.704 1.00 1.71 H new ATOM 132 N CYS A 10 -7.773 3.456 -2.345 1.00 1.22 N ATOM 133 CA CYS A 10 -7.198 2.308 -3.044 1.00 1.15 C ATOM 134 C CYS A 10 -7.014 2.610 -4.533 1.00 1.28 C ATOM 135 O CYS A 10 -7.684 3.483 -5.084 1.00 1.45 O ATOM 136 CB CYS A 10 -8.083 1.075 -2.847 1.00 1.07 C ATOM 137 SG CYS A 10 -7.604 -0.364 -3.859 1.00 1.15 S ATOM 0 H CYS A 10 -8.703 3.293 -1.959 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.214 2.104 -2.621 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.058 0.789 -1.795 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.114 1.341 -3.081 1.00 1.07 H new ATOM 142 N SER A 11 -6.091 1.895 -5.171 1.00 1.24 N ATOM 143 CA SER A 11 -5.805 2.096 -6.594 1.00 1.40 C ATOM 144 C SER A 11 -6.355 0.960 -7.459 1.00 1.40 C ATOM 145 O SER A 11 -6.697 1.177 -8.622 1.00 1.56 O ATOM 146 CB SER A 11 -4.296 2.227 -6.817 1.00 1.47 C ATOM 147 OG SER A 11 -3.713 3.105 -5.870 1.00 1.98 O ATOM 0 H SER A 11 -5.527 1.170 -4.727 1.00 1.24 H new ATOM 0 HA SER A 11 -6.305 3.017 -6.896 1.00 1.40 H new ATOM 0 HB2 SER A 11 -3.828 1.245 -6.743 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.105 2.596 -7.825 1.00 1.47 H new ATOM 0 HG SER A 11 -2.749 3.169 -6.034 1.00 1.98 H new ATOM 153 N ILE A 12 -6.438 -0.253 -6.899 1.00 1.28 N ATOM 154 CA ILE A 12 -6.944 -1.402 -7.643 1.00 1.31 C ATOM 155 C ILE A 12 -8.444 -1.284 -7.892 1.00 1.40 C ATOM 156 O ILE A 12 -8.940 -1.681 -8.948 1.00 1.61 O ATOM 157 CB ILE A 12 -6.659 -2.731 -6.898 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.192 -3.136 -7.068 1.00 1.22 C ATOM 159 CG2 ILE A 12 -7.580 -3.843 -7.396 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.319 -2.750 -5.894 1.00 1.25 C ATOM 0 H ILE A 12 -6.162 -0.459 -5.939 1.00 1.28 H new ATOM 0 HA ILE A 12 -6.421 -1.410 -8.599 1.00 1.31 H new ATOM 0 HB ILE A 12 -6.857 -2.575 -5.838 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.136 -4.215 -7.213 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -4.798 -2.672 -7.972 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.361 -4.765 -6.858 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -8.618 -3.560 -7.223 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -7.419 -3.998 -8.463 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.294 -3.068 -6.083 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.345 -1.668 -5.761 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -4.688 -3.235 -4.991 1.00 1.25 H new ATOM 172 N CYS A 13 -9.165 -0.763 -6.902 1.00 1.32 N ATOM 173 CA CYS A 13 -10.611 -0.623 -6.996 1.00 1.45 C ATOM 174 C CYS A 13 -11.082 0.823 -6.770 1.00 1.60 C ATOM 175 O CYS A 13 -12.273 1.112 -6.895 1.00 1.99 O ATOM 176 CB CYS A 13 -11.269 -1.565 -5.986 1.00 1.73 C ATOM 177 SG CYS A 13 -11.258 -0.955 -4.268 1.00 1.95 S ATOM 0 H CYS A 13 -8.767 -0.431 -6.024 1.00 1.32 H new ATOM 0 HA CYS A 13 -10.910 -0.889 -8.010 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.301 -1.740 -6.290 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -10.759 -2.528 -6.020 1.00 1.73 H new ATOM 182 N MET A 14 -10.150 1.727 -6.440 1.00 1.69 N ATOM 183 CA MET A 14 -10.486 3.134 -6.202 1.00 2.17 C ATOM 184 C MET A 14 -11.576 3.268 -5.137 1.00 2.06 C ATOM 185 O MET A 14 -12.734 3.561 -5.446 1.00 2.62 O ATOM 186 CB MET A 14 -10.922 3.814 -7.506 1.00 2.86 C ATOM 187 CG MET A 14 -10.182 5.110 -7.794 1.00 3.62 C ATOM 188 SD MET A 14 -11.262 6.553 -7.751 1.00 4.59 S ATOM 189 CE MET A 14 -10.338 7.701 -8.769 1.00 5.20 C ATOM 0 H MET A 14 -9.160 1.508 -6.332 1.00 1.69 H new ATOM 0 HA MET A 14 -9.591 3.634 -5.833 1.00 2.17 H new ATOM 0 HB2 MET A 14 -10.766 3.124 -8.335 1.00 2.86 H new ATOM 0 HB3 MET A 14 -11.992 4.019 -7.459 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.383 5.237 -7.063 1.00 3.62 H new ATOM 0 HG3 MET A 14 -9.710 5.044 -8.774 1.00 3.62 H new ATOM 0 HE1 MET A 14 -10.880 8.644 -8.838 1.00 5.20 H new ATOM 0 HE2 MET A 14 -9.359 7.877 -8.323 1.00 5.20 H new ATOM 0 HE3 MET A 14 -10.212 7.282 -9.767 1.00 5.20 H new ATOM 199 N ASP A 15 -11.194 3.052 -3.879 1.00 1.75 N ATOM 200 CA ASP A 15 -12.130 3.147 -2.763 1.00 1.84 C ATOM 201 C ASP A 15 -11.390 3.341 -1.442 1.00 1.75 C ATOM 202 O ASP A 15 -10.456 2.600 -1.127 1.00 2.34 O ATOM 203 CB ASP A 15 -13.000 1.887 -2.687 1.00 2.15 C ATOM 204 CG ASP A 15 -14.342 2.144 -2.027 1.00 2.58 C ATOM 205 OD1 ASP A 15 -14.967 3.182 -2.327 1.00 3.12 O ATOM 206 OD2 ASP A 15 -14.767 1.304 -1.206 1.00 2.91 O ATOM 0 H ASP A 15 -10.241 2.810 -3.608 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.767 4.014 -2.935 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.162 1.501 -3.693 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -12.468 1.115 -2.131 1.00 2.15 H new ATOM 211 N GLY A 16 -11.818 4.341 -0.674 1.00 1.75 N ATOM 212 CA GLY A 16 -11.196 4.621 0.609 1.00 1.76 C ATOM 213 C GLY A 16 -11.988 4.050 1.770 1.00 1.79 C ATOM 214 O GLY A 16 -12.209 4.732 2.773 1.00 2.31 O ATOM 0 H GLY A 16 -12.587 4.964 -0.919 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -10.188 4.205 0.620 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -11.097 5.699 0.735 1.00 1.76 H new ATOM 218 N GLU A 17 -12.417 2.794 1.634 1.00 1.63 N ATOM 219 CA GLU A 17 -13.190 2.123 2.675 1.00 1.86 C ATOM 220 C GLU A 17 -12.417 0.933 3.243 1.00 2.02 C ATOM 221 O GLU A 17 -12.462 -0.170 2.694 1.00 2.77 O ATOM 222 CB GLU A 17 -14.539 1.652 2.116 1.00 2.00 C ATOM 223 CG GLU A 17 -15.740 2.304 2.783 1.00 2.22 C ATOM 224 CD GLU A 17 -16.502 1.346 3.686 1.00 2.84 C ATOM 225 OE1 GLU A 17 -15.868 0.733 4.573 1.00 3.24 O ATOM 226 OE2 GLU A 17 -17.730 1.213 3.509 1.00 3.35 O ATOM 0 H GLU A 17 -12.240 2.221 0.809 1.00 1.63 H new ATOM 0 HA GLU A 17 -13.368 2.837 3.480 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.571 1.860 1.047 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -14.613 0.571 2.233 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.405 3.160 3.369 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -16.413 2.687 2.016 1.00 2.22 H new ATOM 233 N SER A 18 -11.705 1.167 4.347 1.00 1.91 N ATOM 234 CA SER A 18 -10.918 0.121 4.995 1.00 2.27 C ATOM 235 C SER A 18 -11.815 -0.847 5.766 1.00 2.49 C ATOM 236 O SER A 18 -12.623 -0.432 6.598 1.00 3.16 O ATOM 237 CB SER A 18 -9.887 0.743 5.940 1.00 2.71 C ATOM 238 OG SER A 18 -8.664 0.029 5.906 1.00 3.39 O ATOM 0 H SER A 18 -11.659 2.074 4.810 1.00 1.91 H new ATOM 0 HA SER A 18 -10.400 -0.440 4.217 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.713 1.782 5.659 1.00 2.71 H new ATOM 0 HB3 SER A 18 -10.279 0.749 6.957 1.00 2.71 H new ATOM 0 HG SER A 18 -8.023 0.449 6.517 1.00 3.39 H new ATOM 244 N GLN A 19 -11.666 -2.141 5.479 1.00 2.13 N ATOM 245 CA GLN A 19 -12.464 -3.179 6.141 1.00 2.49 C ATOM 246 C GLN A 19 -11.644 -4.452 6.354 1.00 2.28 C ATOM 247 O GLN A 19 -10.671 -4.693 5.641 1.00 2.07 O ATOM 248 CB GLN A 19 -13.708 -3.501 5.308 1.00 2.82 C ATOM 249 CG GLN A 19 -14.741 -2.382 5.293 1.00 3.40 C ATOM 250 CD GLN A 19 -16.164 -2.891 5.154 1.00 4.01 C ATOM 251 OE1 GLN A 19 -16.414 -4.098 5.170 1.00 4.50 O ATOM 252 NE2 GLN A 19 -17.110 -1.969 5.012 1.00 4.46 N ATOM 0 H GLN A 19 -11.001 -2.497 4.793 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.769 -2.797 7.115 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.403 -3.716 4.284 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -14.172 -4.407 5.699 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.656 -1.804 6.213 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.522 -1.703 4.469 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.861 -0.980 5.004 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -18.085 -2.250 4.911 1.00 4.46 H new ATOM 261 N ASN A 20 -12.044 -5.271 7.333 1.00 2.65 N ATOM 262 CA ASN A 20 -11.335 -6.526 7.625 1.00 2.67 C ATOM 263 C ASN A 20 -11.197 -7.386 6.370 1.00 2.02 C ATOM 264 O ASN A 20 -10.134 -7.956 6.115 1.00 2.36 O ATOM 265 CB ASN A 20 -12.049 -7.323 8.727 1.00 3.28 C ATOM 266 CG ASN A 20 -13.559 -7.362 8.556 1.00 4.11 C ATOM 267 OD1 ASN A 20 -14.071 -7.840 7.543 1.00 4.65 O ATOM 268 ND2 ASN A 20 -14.281 -6.862 9.554 1.00 4.67 N ATOM 0 H ASN A 20 -12.849 -5.091 7.934 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.338 -6.260 7.977 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -11.664 -8.343 8.736 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.811 -6.884 9.696 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -15.299 -6.865 9.498 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -13.817 -6.475 10.376 1.00 4.67 H new ATOM 275 N SER A 21 -12.270 -7.469 5.583 1.00 1.75 N ATOM 276 CA SER A 21 -12.257 -8.249 4.350 1.00 1.96 C ATOM 277 C SER A 21 -11.295 -7.628 3.336 1.00 1.96 C ATOM 278 O SER A 21 -10.590 -8.340 2.622 1.00 2.67 O ATOM 279 CB SER A 21 -13.668 -8.337 3.756 1.00 2.65 C ATOM 280 OG SER A 21 -14.491 -9.202 4.521 1.00 3.14 O ATOM 0 H SER A 21 -13.157 -7.005 5.779 1.00 1.75 H new ATOM 0 HA SER A 21 -11.915 -9.257 4.584 1.00 1.96 H new ATOM 0 HB2 SER A 21 -14.114 -7.343 3.721 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.612 -8.698 2.729 1.00 2.65 H new ATOM 0 HG SER A 21 -14.484 -8.916 5.458 1.00 3.14 H new ATOM 286 N ASN A 22 -11.272 -6.293 3.289 1.00 1.45 N ATOM 287 CA ASN A 22 -10.395 -5.562 2.374 1.00 1.59 C ATOM 288 C ASN A 22 -9.800 -4.332 3.061 1.00 1.50 C ATOM 289 O ASN A 22 -10.324 -3.223 2.927 1.00 1.99 O ATOM 290 CB ASN A 22 -11.170 -5.134 1.125 1.00 2.13 C ATOM 291 CG ASN A 22 -11.288 -6.245 0.101 1.00 2.62 C ATOM 292 OD1 ASN A 22 -10.518 -6.305 -0.857 1.00 3.11 O ATOM 293 ND2 ASN A 22 -12.259 -7.131 0.297 1.00 3.14 N ATOM 0 H ASN A 22 -11.854 -5.696 3.877 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.581 -6.225 2.080 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.168 -4.806 1.416 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.673 -4.277 0.670 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.389 -7.899 -0.361 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -12.875 -7.043 1.106 1.00 3.14 H new ATOM 300 N VAL A 23 -8.710 -4.530 3.807 1.00 1.22 N ATOM 301 CA VAL A 23 -8.060 -3.423 4.512 1.00 1.33 C ATOM 302 C VAL A 23 -7.104 -2.677 3.592 1.00 1.18 C ATOM 303 O VAL A 23 -6.244 -3.284 2.951 1.00 1.44 O ATOM 304 CB VAL A 23 -7.283 -3.892 5.764 1.00 1.53 C ATOM 305 CG1 VAL A 23 -8.235 -4.185 6.912 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.426 -5.109 5.449 1.00 1.50 C ATOM 0 H VAL A 23 -8.263 -5.437 3.938 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.862 -2.759 4.834 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.620 -3.083 6.071 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.666 -4.513 7.782 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.792 -3.282 7.162 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.931 -4.970 6.616 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.890 -5.419 6.346 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -7.064 -5.924 5.108 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.710 -4.857 4.667 1.00 1.50 H new ATOM 316 N ILE A 24 -7.260 -1.358 3.531 1.00 0.95 N ATOM 317 CA ILE A 24 -6.412 -0.525 2.689 1.00 0.84 C ATOM 318 C ILE A 24 -5.081 -0.228 3.382 1.00 0.93 C ATOM 319 O ILE A 24 -5.044 0.428 4.426 1.00 1.20 O ATOM 320 CB ILE A 24 -7.123 0.791 2.298 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.346 1.500 1.187 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.300 1.706 3.503 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.178 2.489 0.405 1.00 1.07 C ATOM 0 H ILE A 24 -7.967 -0.844 4.056 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.210 -1.082 1.774 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.117 0.542 1.927 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.495 2.020 1.625 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.945 0.753 0.502 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.803 2.622 3.193 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.900 1.200 4.259 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.323 1.951 3.920 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.562 2.953 -0.365 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.015 1.971 -0.063 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.558 3.258 1.078 1.00 1.07 H new ATOM 335 N LEU A 25 -3.992 -0.730 2.806 1.00 0.83 N ATOM 336 CA LEU A 25 -2.661 -0.532 3.375 1.00 0.96 C ATOM 337 C LEU A 25 -1.844 0.453 2.545 1.00 0.97 C ATOM 338 O LEU A 25 -2.094 0.632 1.352 1.00 0.91 O ATOM 339 CB LEU A 25 -1.917 -1.869 3.477 1.00 1.00 C ATOM 340 CG LEU A 25 -2.792 -3.082 3.808 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.949 -4.346 3.887 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.546 -2.859 5.114 1.00 2.07 C ATOM 0 H LEU A 25 -4.005 -1.277 1.945 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.788 -0.115 4.374 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.408 -2.056 2.531 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -1.145 -1.779 4.242 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.521 -3.206 3.007 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.589 -5.196 4.123 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.458 -4.516 2.929 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.195 -4.232 4.666 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -4.162 -3.731 5.332 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.833 -2.706 5.924 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -4.183 -1.979 5.021 1.00 2.07 H new ATOM 354 N PHE A 26 -0.864 1.087 3.189 1.00 1.12 N ATOM 355 CA PHE A 26 -0.001 2.059 2.518 1.00 1.20 C ATOM 356 C PHE A 26 1.399 1.492 2.294 1.00 1.32 C ATOM 357 O PHE A 26 1.847 0.610 3.030 1.00 1.44 O ATOM 358 CB PHE A 26 0.098 3.339 3.351 1.00 1.34 C ATOM 359 CG PHE A 26 -0.971 4.354 3.051 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.313 4.007 3.101 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.633 5.656 2.727 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.294 4.941 2.834 1.00 1.65 C ATOM 363 CE2 PHE A 26 -1.609 6.595 2.458 1.00 1.75 C ATOM 364 CZ PHE A 26 -2.942 6.238 2.511 1.00 1.79 C ATOM 0 H PHE A 26 -0.648 0.945 4.176 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.444 2.285 1.548 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.048 3.076 4.408 1.00 1.34 H new ATOM 0 HB3 PHE A 26 1.074 3.795 3.182 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.594 2.995 3.352 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.408 5.942 2.684 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.335 4.658 2.877 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.330 7.608 2.206 1.00 1.75 H new ATOM 0 HZ PHE A 26 -3.707 6.970 2.301 1.00 1.79 H new ATOM 374 N CYS A 27 2.087 2.010 1.276 1.00 1.41 N ATOM 375 CA CYS A 27 3.444 1.562 0.948 1.00 1.61 C ATOM 376 C CYS A 27 4.435 1.930 2.057 1.00 1.74 C ATOM 377 O CYS A 27 4.047 2.386 3.135 1.00 1.77 O ATOM 378 CB CYS A 27 3.905 2.212 -0.364 1.00 1.85 C ATOM 379 SG CYS A 27 3.992 1.085 -1.789 1.00 2.57 S ATOM 0 H CYS A 27 1.728 2.741 0.663 1.00 1.41 H new ATOM 0 HA CYS A 27 3.420 0.477 0.844 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.225 3.029 -0.606 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.889 2.653 -0.208 1.00 1.85 H new ATOM 384 N ASP A 28 5.720 1.749 1.762 1.00 1.97 N ATOM 385 CA ASP A 28 6.792 2.070 2.698 1.00 2.26 C ATOM 386 C ASP A 28 7.713 3.155 2.123 1.00 1.98 C ATOM 387 O ASP A 28 8.622 3.633 2.805 1.00 2.42 O ATOM 388 CB ASP A 28 7.597 0.807 3.023 1.00 2.91 C ATOM 389 CG ASP A 28 8.503 0.967 4.234 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.229 1.846 5.080 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.487 0.209 4.336 1.00 4.25 O ATOM 0 H ASP A 28 6.046 1.377 0.870 1.00 1.97 H new ATOM 0 HA ASP A 28 6.347 2.455 3.615 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.908 -0.019 3.200 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.203 0.538 2.158 1.00 2.91 H new ATOM 396 N MET A 29 7.478 3.535 0.863 1.00 1.83 N ATOM 397 CA MET A 29 8.287 4.550 0.198 1.00 2.30 C ATOM 398 C MET A 29 7.410 5.490 -0.637 1.00 2.71 C ATOM 399 O MET A 29 7.557 6.711 -0.569 1.00 3.26 O ATOM 400 CB MET A 29 9.336 3.868 -0.691 1.00 2.40 C ATOM 401 CG MET A 29 9.987 4.789 -1.713 1.00 2.84 C ATOM 402 SD MET A 29 11.787 4.661 -1.718 1.00 3.41 S ATOM 403 CE MET A 29 12.011 2.990 -2.325 1.00 3.85 C ATOM 0 H MET A 29 6.730 3.151 0.285 1.00 1.83 H new ATOM 0 HA MET A 29 8.791 5.149 0.957 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.113 3.444 -0.055 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.865 3.037 -1.216 1.00 2.40 H new ATOM 0 HG2 MET A 29 9.607 4.549 -2.706 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.701 5.819 -1.502 1.00 2.84 H new ATOM 0 HE1 MET A 29 13.076 2.764 -2.383 1.00 3.85 H new ATOM 0 HE2 MET A 29 11.527 2.288 -1.646 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.566 2.900 -3.316 1.00 3.85 H new ATOM 413 N CYS A 30 6.505 4.909 -1.425 1.00 2.69 N ATOM 414 CA CYS A 30 5.604 5.682 -2.284 1.00 3.19 C ATOM 415 C CYS A 30 4.369 6.176 -1.529 1.00 2.97 C ATOM 416 O CYS A 30 3.782 7.197 -1.893 1.00 3.58 O ATOM 417 CB CYS A 30 5.150 4.840 -3.481 1.00 4.05 C ATOM 418 SG CYS A 30 6.336 3.555 -3.986 1.00 5.06 S ATOM 0 H CYS A 30 6.375 3.899 -1.487 1.00 2.69 H new ATOM 0 HA CYS A 30 6.167 6.550 -2.628 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.200 4.365 -3.237 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.967 5.502 -4.327 1.00 4.05 H new ATOM 423 N ASN A 31 3.959 5.429 -0.503 1.00 2.45 N ATOM 424 CA ASN A 31 2.773 5.765 0.282 1.00 2.64 C ATOM 425 C ASN A 31 1.497 5.385 -0.480 1.00 2.09 C ATOM 426 O ASN A 31 0.403 5.841 -0.144 1.00 2.28 O ATOM 427 CB ASN A 31 2.755 7.257 0.640 1.00 3.36 C ATOM 428 CG ASN A 31 2.519 7.495 2.118 1.00 4.18 C ATOM 429 OD1 ASN A 31 1.464 7.988 2.517 1.00 4.78 O ATOM 430 ND2 ASN A 31 3.502 7.148 2.941 1.00 4.65 N ATOM 0 H ASN A 31 4.436 4.581 -0.196 1.00 2.45 H new ATOM 0 HA ASN A 31 2.810 5.192 1.209 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.703 7.709 0.349 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.975 7.756 0.065 1.00 3.36 H new ATOM 0 HD21 ASN A 31 3.399 7.287 3.946 1.00 4.65 H new ATOM 0 HD22 ASN A 31 4.360 6.742 2.568 1.00 4.65 H new ATOM 437 N LEU A 32 1.647 4.540 -1.509 1.00 1.69 N ATOM 438 CA LEU A 32 0.518 4.096 -2.311 1.00 1.44 C ATOM 439 C LEU A 32 -0.465 3.295 -1.464 1.00 1.30 C ATOM 440 O LEU A 32 -0.070 2.375 -0.744 1.00 1.46 O ATOM 441 CB LEU A 32 1.012 3.244 -3.483 1.00 1.76 C ATOM 442 CG LEU A 32 -0.032 2.950 -4.560 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.614 2.923 -5.936 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.734 1.632 -4.272 1.00 2.03 C ATOM 0 H LEU A 32 2.545 4.154 -1.800 1.00 1.69 H new ATOM 0 HA LEU A 32 0.003 4.976 -2.698 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.858 3.750 -3.948 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.383 2.297 -3.092 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.776 3.747 -4.547 1.00 1.62 H new ATOM 0 HD11 LEU A 32 -0.144 2.712 -6.690 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.072 3.891 -6.142 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.379 2.147 -5.964 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.474 1.437 -5.048 1.00 2.03 H new ATOM 0 HD22 LEU A 32 -0.001 0.825 -4.258 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.230 1.688 -3.303 1.00 2.03 H new ATOM 456 N ALA A 33 -1.744 3.650 -1.549 1.00 1.17 N ATOM 457 CA ALA A 33 -2.776 2.962 -0.784 1.00 1.05 C ATOM 458 C ALA A 33 -3.521 1.942 -1.641 1.00 0.96 C ATOM 459 O ALA A 33 -4.095 2.289 -2.673 1.00 1.10 O ATOM 460 CB ALA A 33 -3.756 3.968 -0.196 1.00 1.13 C ATOM 0 H ALA A 33 -2.089 4.408 -2.138 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.285 2.424 0.027 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.522 3.440 0.373 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.223 4.654 0.462 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.227 4.531 -1.002 1.00 1.13 H new ATOM 466 N VAL A 34 -3.509 0.686 -1.199 1.00 0.82 N ATOM 467 CA VAL A 34 -4.188 -0.399 -1.911 1.00 0.77 C ATOM 468 C VAL A 34 -4.548 -1.526 -0.950 1.00 0.66 C ATOM 469 O VAL A 34 -3.718 -1.944 -0.143 1.00 0.62 O ATOM 470 CB VAL A 34 -3.318 -0.999 -3.043 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.351 -0.131 -4.291 1.00 0.95 C ATOM 472 CG2 VAL A 34 -1.887 -1.221 -2.573 1.00 0.76 C ATOM 0 H VAL A 34 -3.034 0.392 -0.346 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.085 0.040 -2.349 1.00 0.77 H new ATOM 0 HB VAL A 34 -3.743 -1.968 -3.304 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.730 -0.582 -5.065 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.377 -0.050 -4.651 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.970 0.862 -4.053 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.298 -1.643 -3.387 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.453 -0.269 -2.266 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -1.884 -1.910 -1.728 1.00 0.76 H new ATOM 482 N HIS A 35 -5.776 -2.031 -1.050 1.00 0.69 N ATOM 483 CA HIS A 35 -6.202 -3.130 -0.188 1.00 0.66 C ATOM 484 C HIS A 35 -5.319 -4.353 -0.432 1.00 0.59 C ATOM 485 O HIS A 35 -5.095 -4.743 -1.579 1.00 0.67 O ATOM 486 CB HIS A 35 -7.667 -3.507 -0.437 1.00 0.77 C ATOM 487 CG HIS A 35 -8.630 -2.365 -0.333 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.195 -1.806 -1.453 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.103 -1.728 0.766 1.00 1.22 C ATOM 490 CE1 HIS A 35 -9.996 -0.850 -1.017 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.975 -0.766 0.322 1.00 1.49 N ATOM 0 H HIS A 35 -6.483 -1.703 -1.708 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.105 -2.797 0.845 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.752 -3.947 -1.431 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -7.957 -4.276 0.278 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.844 -1.937 1.793 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.592 -0.217 -1.657 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.505 -0.113 0.899 1.00 1.49 H new ATOM 499 N GLN A 36 -4.825 -4.958 0.646 1.00 0.62 N ATOM 500 CA GLN A 36 -3.972 -6.145 0.533 1.00 0.70 C ATOM 501 C GLN A 36 -4.695 -7.282 -0.196 1.00 0.75 C ATOM 502 O GLN A 36 -4.056 -8.175 -0.748 1.00 0.89 O ATOM 503 CB GLN A 36 -3.508 -6.627 1.916 1.00 0.86 C ATOM 504 CG GLN A 36 -4.593 -6.623 2.989 1.00 0.88 C ATOM 505 CD GLN A 36 -5.242 -7.982 3.187 1.00 0.98 C ATOM 506 OE1 GLN A 36 -5.232 -8.829 2.296 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.811 -8.196 4.370 1.00 0.99 N ATOM 0 H GLN A 36 -4.998 -4.650 1.603 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.097 -5.858 -0.051 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.115 -7.639 1.820 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.685 -5.995 2.249 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.160 -6.293 3.933 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.360 -5.897 2.719 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -5.797 -7.466 5.082 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.261 -9.090 4.565 1.00 0.99 H new ATOM 516 N GLU A 37 -6.028 -7.226 -0.218 1.00 0.74 N ATOM 517 CA GLU A 37 -6.837 -8.234 -0.897 1.00 0.87 C ATOM 518 C GLU A 37 -7.052 -7.837 -2.355 1.00 0.92 C ATOM 519 O GLU A 37 -7.318 -8.678 -3.214 1.00 1.09 O ATOM 520 CB GLU A 37 -8.185 -8.392 -0.189 1.00 0.93 C ATOM 521 CG GLU A 37 -9.036 -9.526 -0.740 1.00 1.48 C ATOM 522 CD GLU A 37 -9.828 -10.245 0.336 1.00 1.94 C ATOM 523 OE1 GLU A 37 -9.205 -10.759 1.289 1.00 2.59 O ATOM 524 OE2 GLU A 37 -11.071 -10.295 0.224 1.00 2.46 O ATOM 0 H GLU A 37 -6.571 -6.488 0.230 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.311 -9.188 -0.866 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.010 -8.564 0.873 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -8.741 -7.458 -0.273 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -9.724 -9.128 -1.486 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.392 -10.242 -1.250 1.00 1.48 H new ATOM 531 N CYS A 38 -6.920 -6.539 -2.614 1.00 0.83 N ATOM 532 CA CYS A 38 -7.082 -5.985 -3.942 1.00 0.95 C ATOM 533 C CYS A 38 -5.854 -6.285 -4.789 1.00 1.02 C ATOM 534 O CYS A 38 -5.962 -6.646 -5.960 1.00 1.19 O ATOM 535 CB CYS A 38 -7.271 -4.474 -3.831 1.00 0.94 C ATOM 536 SG CYS A 38 -8.862 -3.856 -4.463 1.00 1.48 S ATOM 0 H CYS A 38 -6.697 -5.844 -1.901 1.00 0.83 H new ATOM 0 HA CYS A 38 -7.954 -6.435 -4.417 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.175 -4.186 -2.784 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.464 -3.980 -4.373 1.00 0.94 H new ATOM 541 N TYR A 39 -4.682 -6.122 -4.179 1.00 0.92 N ATOM 542 CA TYR A 39 -3.424 -6.363 -4.872 1.00 1.03 C ATOM 543 C TYR A 39 -3.128 -7.859 -5.007 1.00 1.18 C ATOM 544 O TYR A 39 -2.512 -8.289 -5.983 1.00 1.37 O ATOM 545 CB TYR A 39 -2.273 -5.661 -4.148 1.00 0.96 C ATOM 546 CG TYR A 39 -1.361 -4.889 -5.077 1.00 1.12 C ATOM 547 CD1 TYR A 39 -0.502 -5.551 -5.944 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.359 -3.501 -5.086 1.00 1.53 C ATOM 549 CE1 TYR A 39 0.334 -4.851 -6.795 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.528 -2.793 -5.932 1.00 1.72 C ATOM 551 CZ TYR A 39 0.317 -3.471 -6.783 1.00 1.59 C ATOM 552 OH TYR A 39 1.148 -2.769 -7.624 1.00 1.87 O ATOM 0 H TYR A 39 -4.580 -5.825 -3.209 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.519 -5.951 -5.877 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.684 -4.978 -3.404 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -1.686 -6.404 -3.609 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -0.486 -6.631 -5.954 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.019 -2.965 -4.420 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.996 -5.381 -7.464 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.541 -1.713 -5.926 1.00 1.72 H new ATOM 0 HH TYR A 39 0.825 -2.851 -8.546 1.00 1.87 H new ATOM 562 N GLY A 40 -3.570 -8.647 -4.024 1.00 1.18 N ATOM 563 CA GLY A 40 -3.343 -10.085 -4.057 1.00 1.43 C ATOM 564 C GLY A 40 -2.425 -10.572 -2.944 1.00 1.35 C ATOM 565 O GLY A 40 -1.730 -11.579 -3.101 1.00 1.68 O ATOM 0 H GLY A 40 -4.081 -8.314 -3.206 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.301 -10.600 -3.981 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -2.911 -10.356 -5.020 1.00 1.43 H new ATOM 569 N VAL A 41 -2.426 -9.861 -1.818 1.00 1.19 N ATOM 570 CA VAL A 41 -1.600 -10.219 -0.670 1.00 1.17 C ATOM 571 C VAL A 41 -2.442 -10.932 0.390 1.00 1.34 C ATOM 572 O VAL A 41 -3.563 -10.514 0.675 1.00 1.45 O ATOM 573 CB VAL A 41 -0.943 -8.968 -0.047 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.029 -9.360 1.055 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.240 -8.143 -1.118 1.00 1.28 C ATOM 0 H VAL A 41 -2.996 -9.027 -1.677 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.815 -10.889 -1.021 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.728 -8.356 0.397 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.480 -8.463 1.479 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.505 -9.901 1.836 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.810 -9.997 0.641 1.00 1.22 H new ATOM 0 HG21 VAL A 41 0.217 -7.266 -0.660 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.532 -8.747 -1.594 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -0.965 -7.825 -1.867 1.00 1.28 H new ATOM 585 N PRO A 42 -1.917 -12.024 0.986 1.00 1.57 N ATOM 586 CA PRO A 42 -2.640 -12.790 2.011 1.00 1.85 C ATOM 587 C PRO A 42 -3.105 -11.916 3.179 1.00 1.54 C ATOM 588 O PRO A 42 -4.305 -11.720 3.374 1.00 1.66 O ATOM 589 CB PRO A 42 -1.618 -13.839 2.481 1.00 2.31 C ATOM 590 CG PRO A 42 -0.299 -13.370 1.966 1.00 2.31 C ATOM 591 CD PRO A 42 -0.593 -12.601 0.710 1.00 1.78 C ATOM 0 HA PRO A 42 -3.555 -13.230 1.613 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -1.609 -13.918 3.568 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.863 -14.827 2.091 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.205 -12.741 2.700 1.00 2.31 H new ATOM 0 HG3 PRO A 42 0.362 -14.212 1.762 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.154 -11.829 0.524 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.608 -13.248 -0.167 1.00 1.78 H new ATOM 599 N TYR A 43 -2.152 -11.391 3.952 1.00 1.33 N ATOM 600 CA TYR A 43 -2.471 -10.538 5.089 1.00 1.25 C ATOM 601 C TYR A 43 -1.377 -9.489 5.303 1.00 1.39 C ATOM 602 O TYR A 43 -0.277 -9.611 4.758 1.00 1.72 O ATOM 603 CB TYR A 43 -2.648 -11.388 6.352 1.00 1.44 C ATOM 604 CG TYR A 43 -3.316 -10.649 7.488 1.00 1.93 C ATOM 605 CD1 TYR A 43 -4.677 -10.381 7.461 1.00 2.76 C ATOM 606 CD2 TYR A 43 -2.584 -10.214 8.586 1.00 2.52 C ATOM 607 CE1 TYR A 43 -5.292 -9.698 8.494 1.00 3.65 C ATOM 608 CE2 TYR A 43 -3.190 -9.533 9.625 1.00 3.43 C ATOM 609 CZ TYR A 43 -4.544 -9.278 9.574 1.00 3.86 C ATOM 610 OH TYR A 43 -5.151 -8.595 10.605 1.00 4.92 O ATOM 0 H TYR A 43 -1.154 -11.544 3.808 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.406 -10.018 4.879 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -3.239 -12.271 6.106 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -1.671 -11.740 6.683 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -5.266 -10.712 6.618 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -1.523 -10.411 8.628 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -6.352 -9.495 8.455 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -2.606 -9.203 10.472 1.00 3.43 H new ATOM 0 HH TYR A 43 -4.484 -8.372 11.287 1.00 4.92 H new ATOM 620 N ILE A 44 -1.689 -8.458 6.092 1.00 1.56 N ATOM 621 CA ILE A 44 -0.735 -7.385 6.378 1.00 1.89 C ATOM 622 C ILE A 44 0.552 -7.944 6.991 1.00 2.05 C ATOM 623 O ILE A 44 0.538 -8.471 8.103 1.00 2.28 O ATOM 624 CB ILE A 44 -1.331 -6.332 7.339 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.725 -5.893 6.873 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.403 -5.129 7.444 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.859 -6.525 7.654 1.00 3.46 C ATOM 0 H ILE A 44 -2.596 -8.344 6.544 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.508 -6.905 5.426 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.430 -6.786 8.325 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.800 -4.809 6.955 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.840 -6.142 5.818 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.835 -4.395 8.124 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.567 -5.450 7.824 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.276 -4.680 6.459 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.812 -6.166 7.266 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.811 -7.609 7.552 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.771 -6.255 8.706 1.00 3.46 H new ATOM 639 N PRO A 45 1.686 -7.839 6.262 1.00 2.07 N ATOM 640 CA PRO A 45 2.990 -8.340 6.730 1.00 2.37 C ATOM 641 C PRO A 45 3.417 -7.723 8.064 1.00 2.75 C ATOM 642 O PRO A 45 2.752 -6.825 8.585 1.00 2.88 O ATOM 643 CB PRO A 45 3.956 -7.924 5.614 1.00 2.32 C ATOM 644 CG PRO A 45 3.099 -7.747 4.410 1.00 2.13 C ATOM 645 CD PRO A 45 1.785 -7.232 4.920 1.00 1.97 C ATOM 0 HA PRO A 45 2.965 -9.414 6.914 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.477 -7.001 5.867 1.00 2.32 H new ATOM 0 HB3 PRO A 45 4.718 -8.685 5.448 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.549 -7.045 3.709 1.00 2.13 H new ATOM 0 HG3 PRO A 45 2.970 -8.690 3.879 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.770 -6.143 4.968 1.00 1.97 H new ATOM 0 HD3 PRO A 45 0.957 -7.534 4.279 1.00 1.97 H new ATOM 653 N GLU A 46 4.532 -8.218 8.610 1.00 3.10 N ATOM 654 CA GLU A 46 5.057 -7.729 9.886 1.00 3.50 C ATOM 655 C GLU A 46 5.317 -6.221 9.844 1.00 3.03 C ATOM 656 O GLU A 46 4.753 -5.465 10.639 1.00 3.32 O ATOM 657 CB GLU A 46 6.347 -8.470 10.253 1.00 3.94 C ATOM 658 CG GLU A 46 6.119 -9.890 10.751 1.00 4.72 C ATOM 659 CD GLU A 46 7.193 -10.346 11.720 1.00 5.19 C ATOM 660 OE1 GLU A 46 8.348 -10.533 11.283 1.00 5.53 O ATOM 661 OE2 GLU A 46 6.879 -10.516 12.918 1.00 5.58 O ATOM 0 H GLU A 46 5.089 -8.959 8.186 1.00 3.10 H new ATOM 0 HA GLU A 46 4.302 -7.923 10.648 1.00 3.50 H new ATOM 0 HB2 GLU A 46 6.998 -8.501 9.379 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.873 -7.905 11.023 1.00 3.94 H new ATOM 0 HG2 GLU A 46 5.146 -9.949 11.239 1.00 4.72 H new ATOM 0 HG3 GLU A 46 6.090 -10.570 9.899 1.00 4.72 H new ATOM 668 N GLY A 47 6.175 -5.790 8.916 1.00 2.57 N ATOM 669 CA GLY A 47 6.494 -4.377 8.789 1.00 2.25 C ATOM 670 C GLY A 47 5.475 -3.624 7.953 1.00 1.99 C ATOM 671 O GLY A 47 4.275 -3.884 8.046 1.00 2.73 O ATOM 0 H GLY A 47 6.654 -6.397 8.251 1.00 2.57 H new ATOM 0 HA2 GLY A 47 6.547 -3.929 9.781 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.480 -4.270 8.338 1.00 2.25 H new ATOM 675 N GLN A 48 5.954 -2.690 7.129 1.00 1.64 N ATOM 676 CA GLN A 48 5.073 -1.901 6.269 1.00 2.18 C ATOM 677 C GLN A 48 4.743 -2.673 4.983 1.00 1.91 C ATOM 678 O GLN A 48 4.801 -3.906 4.963 1.00 1.93 O ATOM 679 CB GLN A 48 5.737 -0.555 5.942 1.00 2.91 C ATOM 680 CG GLN A 48 4.796 0.639 6.049 1.00 3.68 C ATOM 681 CD GLN A 48 5.256 1.666 7.071 1.00 4.64 C ATOM 682 OE1 GLN A 48 6.442 1.761 7.385 1.00 5.09 O ATOM 683 NE2 GLN A 48 4.313 2.446 7.594 1.00 5.34 N ATOM 0 H GLN A 48 6.944 -2.463 7.040 1.00 1.64 H new ATOM 0 HA GLN A 48 4.138 -1.712 6.796 1.00 2.18 H new ATOM 0 HB2 GLN A 48 6.579 -0.403 6.617 1.00 2.91 H new ATOM 0 HB3 GLN A 48 6.142 -0.597 4.931 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.712 1.117 5.073 1.00 3.68 H new ATOM 0 HG3 GLN A 48 3.800 0.287 6.318 1.00 3.68 H new ATOM 0 HE21 GLN A 48 3.341 2.334 7.306 1.00 5.34 H new ATOM 0 HE22 GLN A 48 4.562 3.156 8.283 1.00 5.34 H new ATOM 692 N TRP A 49 4.392 -1.953 3.914 1.00 2.10 N ATOM 693 CA TRP A 49 4.057 -2.581 2.643 1.00 1.86 C ATOM 694 C TRP A 49 4.989 -2.115 1.526 1.00 1.50 C ATOM 695 O TRP A 49 5.474 -0.983 1.542 1.00 1.57 O ATOM 696 CB TRP A 49 2.610 -2.271 2.259 1.00 2.07 C ATOM 697 CG TRP A 49 2.151 -3.059 1.077 1.00 1.66 C ATOM 698 CD1 TRP A 49 2.021 -4.410 1.016 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.787 -2.557 -0.214 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.593 -4.788 -0.233 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.441 -3.666 -1.008 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.716 -1.277 -0.775 1.00 1.49 C ATOM 703 CZ2 TRP A 49 1.034 -3.536 -2.332 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.311 -1.151 -2.091 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.974 -2.274 -2.856 1.00 1.26 C ATOM 0 H TRP A 49 4.334 -0.935 3.908 1.00 2.10 H new ATOM 0 HA TRP A 49 4.179 -3.657 2.769 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.959 -2.482 3.107 1.00 2.07 H new ATOM 0 HB3 TRP A 49 2.515 -1.207 2.042 1.00 2.07 H new ATOM 0 HD1 TRP A 49 2.225 -5.088 1.831 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.417 -5.746 -0.535 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.972 -0.405 -0.192 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.775 -4.401 -2.925 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.254 -0.169 -2.537 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.660 -2.141 -3.881 1.00 1.26 H new ATOM 716 N LEU A 50 5.218 -2.992 0.549 1.00 1.29 N ATOM 717 CA LEU A 50 6.074 -2.673 -0.589 1.00 1.10 C ATOM 718 C LEU A 50 5.375 -3.032 -1.898 1.00 1.01 C ATOM 719 O LEU A 50 5.222 -4.212 -2.222 1.00 1.05 O ATOM 720 CB LEU A 50 7.409 -3.423 -0.500 1.00 1.13 C ATOM 721 CG LEU A 50 8.419 -2.862 0.510 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.647 -1.376 0.275 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.951 -3.117 1.937 1.00 2.25 C ATOM 0 H LEU A 50 4.821 -3.931 0.525 1.00 1.29 H new ATOM 0 HA LEU A 50 6.272 -1.601 -0.567 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.205 -4.462 -0.243 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.871 -3.423 -1.487 1.00 1.13 H new ATOM 0 HG LEU A 50 9.368 -3.378 0.365 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.366 -0.999 1.002 1.00 1.45 H new ATOM 0 HD12 LEU A 50 9.034 -1.222 -0.732 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.704 -0.841 0.387 1.00 1.45 H new ATOM 0 HD21 LEU A 50 8.681 -2.712 2.637 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.988 -2.632 2.096 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.849 -4.190 2.100 1.00 2.25 H new ATOM 735 N CYS A 51 4.961 -2.013 -2.649 1.00 1.04 N ATOM 736 CA CYS A 51 4.286 -2.225 -3.929 1.00 1.10 C ATOM 737 C CYS A 51 5.189 -3.006 -4.893 1.00 1.15 C ATOM 738 O CYS A 51 6.366 -3.238 -4.603 1.00 1.15 O ATOM 739 CB CYS A 51 3.875 -0.880 -4.546 1.00 1.28 C ATOM 740 SG CYS A 51 5.272 0.198 -5.010 1.00 2.02 S ATOM 0 H CYS A 51 5.081 -1.033 -2.394 1.00 1.04 H new ATOM 0 HA CYS A 51 3.386 -2.814 -3.751 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.270 -1.071 -5.432 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.242 -0.348 -3.836 1.00 1.28 H new ATOM 745 N ARG A 52 4.640 -3.419 -6.036 1.00 1.26 N ATOM 746 CA ARG A 52 5.409 -4.181 -7.028 1.00 1.42 C ATOM 747 C ARG A 52 6.635 -3.400 -7.514 1.00 1.50 C ATOM 748 O ARG A 52 7.644 -3.994 -7.894 1.00 1.61 O ATOM 749 CB ARG A 52 4.528 -4.566 -8.222 1.00 1.61 C ATOM 750 CG ARG A 52 3.895 -3.380 -8.939 1.00 1.88 C ATOM 751 CD ARG A 52 4.346 -3.290 -10.391 1.00 2.15 C ATOM 752 NE ARG A 52 3.239 -3.512 -11.324 1.00 2.66 N ATOM 753 CZ ARG A 52 2.782 -4.718 -11.671 1.00 3.21 C ATOM 754 NH1 ARG A 52 3.348 -5.820 -11.186 1.00 3.46 N ATOM 755 NH2 ARG A 52 1.757 -4.823 -12.508 1.00 4.03 N ATOM 0 H ARG A 52 3.671 -3.241 -6.300 1.00 1.26 H new ATOM 0 HA ARG A 52 5.758 -5.089 -6.537 1.00 1.42 H new ATOM 0 HB2 ARG A 52 5.129 -5.129 -8.936 1.00 1.61 H new ATOM 0 HB3 ARG A 52 3.737 -5.231 -7.876 1.00 1.61 H new ATOM 0 HG2 ARG A 52 2.809 -3.469 -8.901 1.00 1.88 H new ATOM 0 HG3 ARG A 52 4.158 -2.459 -8.419 1.00 1.88 H new ATOM 0 HD2 ARG A 52 4.784 -2.309 -10.575 1.00 2.15 H new ATOM 0 HD3 ARG A 52 5.128 -4.027 -10.574 1.00 2.15 H new ATOM 0 HE ARG A 52 2.789 -2.694 -11.735 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.137 -5.748 -10.544 1.00 3.46 H new ATOM 0 HH12 ARG A 52 2.993 -6.737 -11.456 1.00 3.46 H new ATOM 0 HH21 ARG A 52 1.319 -3.983 -12.886 1.00 4.03 H new ATOM 0 HH22 ARG A 52 1.408 -5.744 -12.773 1.00 4.03 H new ATOM 769 N HIS A 53 6.549 -2.071 -7.469 1.00 1.54 N ATOM 770 CA HIS A 53 7.657 -1.210 -7.876 1.00 1.68 C ATOM 771 C HIS A 53 8.600 -0.995 -6.700 1.00 1.52 C ATOM 772 O HIS A 53 9.781 -0.693 -6.871 1.00 1.58 O ATOM 773 CB HIS A 53 7.127 0.136 -8.371 1.00 1.89 C ATOM 774 CG HIS A 53 7.914 0.709 -9.508 1.00 2.25 C ATOM 775 ND1 HIS A 53 9.099 1.393 -9.333 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.680 0.703 -10.842 1.00 2.82 C ATOM 777 CE1 HIS A 53 9.558 1.784 -10.508 1.00 3.10 C ATOM 778 NE2 HIS A 53 8.715 1.376 -11.440 1.00 3.17 N ATOM 0 H HIS A 53 5.720 -1.567 -7.154 1.00 1.54 H new ATOM 0 HA HIS A 53 8.200 -1.693 -8.689 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.089 0.016 -8.682 1.00 1.89 H new ATOM 0 HB3 HIS A 53 7.131 0.845 -7.543 1.00 1.89 H new ATOM 0 HD2 HIS A 53 6.836 0.252 -11.342 1.00 2.82 H new ATOM 0 HE1 HIS A 53 10.467 2.342 -10.678 1.00 3.10 H new ATOM 0 HE2 HIS A 53 8.817 1.536 -12.442 1.00 3.17 H new ATOM 787 N CYS A 54 8.046 -1.156 -5.504 1.00 1.39 N ATOM 788 CA CYS A 54 8.773 -0.993 -4.265 1.00 1.32 C ATOM 789 C CYS A 54 9.727 -2.162 -4.040 1.00 1.19 C ATOM 790 O CYS A 54 10.943 -1.982 -3.971 1.00 1.24 O ATOM 791 CB CYS A 54 7.761 -0.910 -3.128 1.00 1.39 C ATOM 792 SG CYS A 54 7.761 0.660 -2.214 1.00 1.89 S ATOM 0 H CYS A 54 7.066 -1.407 -5.373 1.00 1.39 H new ATOM 0 HA CYS A 54 9.371 -0.082 -4.305 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.764 -1.076 -3.536 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.957 -1.721 -2.427 1.00 1.39 H new ATOM 797 N LEU A 55 9.162 -3.366 -3.933 1.00 1.11 N ATOM 798 CA LEU A 55 9.959 -4.573 -3.721 1.00 1.12 C ATOM 799 C LEU A 55 10.895 -4.819 -4.904 1.00 1.27 C ATOM 800 O LEU A 55 12.044 -5.224 -4.720 1.00 1.39 O ATOM 801 CB LEU A 55 9.051 -5.789 -3.492 1.00 1.16 C ATOM 802 CG LEU A 55 8.259 -6.266 -4.714 1.00 1.27 C ATOM 803 CD1 LEU A 55 9.050 -7.313 -5.488 1.00 1.51 C ATOM 804 CD2 LEU A 55 6.905 -6.821 -4.286 1.00 1.29 C ATOM 0 H LEU A 55 8.157 -3.530 -3.990 1.00 1.11 H new ATOM 0 HA LEU A 55 10.567 -4.425 -2.828 1.00 1.12 H new ATOM 0 HB2 LEU A 55 9.665 -6.616 -3.135 1.00 1.16 H new ATOM 0 HB3 LEU A 55 8.346 -5.548 -2.696 1.00 1.16 H new ATOM 0 HG LEU A 55 8.088 -5.413 -5.371 1.00 1.27 H new ATOM 0 HD11 LEU A 55 8.472 -7.640 -6.352 1.00 1.51 H new ATOM 0 HD12 LEU A 55 9.993 -6.882 -5.824 1.00 1.51 H new ATOM 0 HD13 LEU A 55 9.252 -8.167 -4.842 1.00 1.51 H new ATOM 0 HD21 LEU A 55 6.355 -7.156 -5.165 1.00 1.29 H new ATOM 0 HD22 LEU A 55 7.054 -7.662 -3.609 1.00 1.29 H new ATOM 0 HD23 LEU A 55 6.337 -6.042 -3.777 1.00 1.29 H new ATOM 816 N GLN A 56 10.401 -4.562 -6.117 1.00 1.35 N ATOM 817 CA GLN A 56 11.200 -4.748 -7.327 1.00 1.57 C ATOM 818 C GLN A 56 12.365 -3.753 -7.373 1.00 1.62 C ATOM 819 O GLN A 56 13.439 -4.073 -7.884 1.00 1.77 O ATOM 820 CB GLN A 56 10.322 -4.586 -8.569 1.00 1.75 C ATOM 821 CG GLN A 56 11.019 -4.952 -9.870 1.00 1.99 C ATOM 822 CD GLN A 56 10.056 -5.043 -11.039 1.00 2.23 C ATOM 823 OE1 GLN A 56 9.026 -4.368 -11.065 1.00 2.65 O ATOM 824 NE2 GLN A 56 10.385 -5.881 -12.016 1.00 2.75 N ATOM 0 H GLN A 56 9.453 -4.225 -6.286 1.00 1.35 H new ATOM 0 HA GLN A 56 11.612 -5.757 -7.311 1.00 1.57 H new ATOM 0 HB2 GLN A 56 9.434 -5.208 -8.457 1.00 1.75 H new ATOM 0 HB3 GLN A 56 9.982 -3.552 -8.629 1.00 1.75 H new ATOM 0 HG2 GLN A 56 11.784 -4.207 -10.091 1.00 1.99 H new ATOM 0 HG3 GLN A 56 11.530 -5.907 -9.749 1.00 1.99 H new ATOM 0 HE21 GLN A 56 11.248 -6.422 -11.955 1.00 2.75 H new ATOM 0 HE22 GLN A 56 9.775 -5.984 -12.827 1.00 2.75 H new ATOM 833 N SER A 57 12.147 -2.551 -6.828 1.00 1.55 N ATOM 834 CA SER A 57 13.185 -1.518 -6.803 1.00 1.67 C ATOM 835 C SER A 57 14.385 -1.980 -5.982 1.00 1.67 C ATOM 836 O SER A 57 15.524 -1.912 -6.445 1.00 1.86 O ATOM 837 CB SER A 57 12.632 -0.209 -6.230 1.00 1.73 C ATOM 838 OG SER A 57 12.186 0.649 -7.266 1.00 2.27 O ATOM 0 H SER A 57 11.264 -2.272 -6.400 1.00 1.55 H new ATOM 0 HA SER A 57 13.509 -1.342 -7.829 1.00 1.67 H new ATOM 0 HB2 SER A 57 11.807 -0.425 -5.551 1.00 1.73 H new ATOM 0 HB3 SER A 57 13.404 0.291 -5.645 1.00 1.73 H new ATOM 0 HG SER A 57 11.238 0.478 -7.447 1.00 2.27 H new ATOM 844 N ARG A 58 14.123 -2.458 -4.765 1.00 1.56 N ATOM 845 CA ARG A 58 15.184 -2.942 -3.881 1.00 1.72 C ATOM 846 C ARG A 58 15.820 -4.227 -4.426 1.00 1.65 C ATOM 847 O ARG A 58 16.940 -4.581 -4.047 1.00 2.21 O ATOM 848 CB ARG A 58 14.631 -3.194 -2.475 1.00 2.06 C ATOM 849 CG ARG A 58 15.708 -3.480 -1.440 1.00 2.67 C ATOM 850 CD ARG A 58 15.109 -3.930 -0.116 1.00 3.34 C ATOM 851 NE ARG A 58 15.280 -2.926 0.933 1.00 4.06 N ATOM 852 CZ ARG A 58 14.430 -1.919 1.151 1.00 4.74 C ATOM 853 NH1 ARG A 58 13.345 -1.770 0.393 1.00 4.89 N ATOM 854 NH2 ARG A 58 14.665 -1.057 2.134 1.00 5.64 N ATOM 0 H ARG A 58 13.185 -2.520 -4.369 1.00 1.56 H new ATOM 0 HA ARG A 58 15.954 -2.172 -3.833 1.00 1.72 H new ATOM 0 HB2 ARG A 58 14.056 -2.324 -2.158 1.00 2.06 H new ATOM 0 HB3 ARG A 58 13.940 -4.036 -2.511 1.00 2.06 H new ATOM 0 HG2 ARG A 58 16.379 -4.252 -1.817 1.00 2.67 H new ATOM 0 HG3 ARG A 58 16.309 -2.584 -1.282 1.00 2.67 H new ATOM 0 HD2 ARG A 58 14.047 -4.137 -0.250 1.00 3.34 H new ATOM 0 HD3 ARG A 58 15.578 -4.863 0.196 1.00 3.34 H new ATOM 0 HE ARG A 58 16.099 -2.999 1.536 1.00 4.06 H new ATOM 0 HH11 ARG A 58 13.157 -2.429 -0.363 1.00 4.89 H new ATOM 0 HH12 ARG A 58 12.703 -0.997 0.568 1.00 4.89 H new ATOM 0 HH21 ARG A 58 15.493 -1.165 2.720 1.00 5.64 H new ATOM 0 HH22 ARG A 58 14.018 -0.287 2.303 1.00 5.64 H new ATOM 868 N ALA A 59 15.102 -4.919 -5.315 1.00 1.80 N ATOM 869 CA ALA A 59 15.596 -6.158 -5.913 1.00 2.05 C ATOM 870 C ALA A 59 16.619 -5.884 -7.019 1.00 2.29 C ATOM 871 O ALA A 59 17.445 -6.741 -7.331 1.00 2.79 O ATOM 872 CB ALA A 59 14.433 -6.979 -6.460 1.00 2.41 C ATOM 0 H ALA A 59 14.175 -4.640 -5.636 1.00 1.80 H new ATOM 0 HA ALA A 59 16.099 -6.726 -5.131 1.00 2.05 H new ATOM 0 HB1 ALA A 59 14.814 -7.899 -6.903 1.00 2.41 H new ATOM 0 HB2 ALA A 59 13.747 -7.223 -5.649 1.00 2.41 H new ATOM 0 HB3 ALA A 59 13.906 -6.402 -7.220 1.00 2.41 H new ATOM 878 N ARG A 60 16.562 -4.686 -7.611 1.00 2.62 N ATOM 879 CA ARG A 60 17.489 -4.315 -8.682 1.00 3.23 C ATOM 880 C ARG A 60 18.945 -4.463 -8.224 1.00 3.45 C ATOM 881 O ARG A 60 19.728 -5.170 -8.860 1.00 3.81 O ATOM 882 CB ARG A 60 17.222 -2.878 -9.157 1.00 3.95 C ATOM 883 CG ARG A 60 16.465 -2.799 -10.475 1.00 4.72 C ATOM 884 CD ARG A 60 14.999 -2.447 -10.261 1.00 5.53 C ATOM 885 NE ARG A 60 14.786 -1.003 -10.139 1.00 6.27 N ATOM 886 CZ ARG A 60 14.725 -0.163 -11.176 1.00 6.96 C ATOM 887 NH1 ARG A 60 14.881 -0.609 -12.420 1.00 7.06 N ATOM 888 NH2 ARG A 60 14.508 1.132 -10.967 1.00 7.83 N ATOM 0 H ARG A 60 15.887 -3.961 -7.367 1.00 2.62 H new ATOM 0 HA ARG A 60 17.324 -4.994 -9.519 1.00 3.23 H new ATOM 0 HB2 ARG A 60 16.654 -2.351 -8.390 1.00 3.95 H new ATOM 0 HB3 ARG A 60 18.174 -2.357 -9.263 1.00 3.95 H new ATOM 0 HG2 ARG A 60 16.929 -2.051 -11.117 1.00 4.72 H new ATOM 0 HG3 ARG A 60 16.538 -3.754 -10.995 1.00 4.72 H new ATOM 0 HD2 ARG A 60 14.410 -2.830 -11.095 1.00 5.53 H new ATOM 0 HD3 ARG A 60 14.636 -2.943 -9.361 1.00 5.53 H new ATOM 0 HE ARG A 60 14.677 -0.614 -9.202 1.00 6.27 H new ATOM 0 HH11 ARG A 60 15.049 -1.601 -12.589 1.00 7.06 H new ATOM 0 HH12 ARG A 60 14.833 0.041 -13.205 1.00 7.06 H new ATOM 0 HH21 ARG A 60 14.389 1.482 -10.016 1.00 7.83 H new ATOM 0 HH22 ARG A 60 14.461 1.775 -11.757 1.00 7.83 H new ATOM 902 N PRO A 61 19.328 -3.801 -7.112 1.00 3.90 N ATOM 903 CA PRO A 61 20.696 -3.869 -6.575 1.00 4.66 C ATOM 904 C PRO A 61 21.181 -5.302 -6.348 1.00 4.81 C ATOM 905 O PRO A 61 20.378 -6.233 -6.248 1.00 5.05 O ATOM 906 CB PRO A 61 20.592 -3.138 -5.237 1.00 5.46 C ATOM 907 CG PRO A 61 19.420 -2.232 -5.380 1.00 5.22 C ATOM 908 CD PRO A 61 18.458 -2.936 -6.293 1.00 4.30 C ATOM 0 HA PRO A 61 21.414 -3.434 -7.270 1.00 4.66 H new ATOM 0 HB2 PRO A 61 20.450 -3.839 -4.415 1.00 5.46 H new ATOM 0 HB3 PRO A 61 21.501 -2.576 -5.023 1.00 5.46 H new ATOM 0 HG2 PRO A 61 18.962 -2.031 -4.411 1.00 5.22 H new ATOM 0 HG3 PRO A 61 19.719 -1.270 -5.796 1.00 5.22 H new ATOM 0 HD2 PRO A 61 17.726 -3.518 -5.733 1.00 4.30 H new ATOM 0 HD3 PRO A 61 17.900 -2.231 -6.909 1.00 4.30 H new ATOM 916 N ALA A 62 22.502 -5.466 -6.259 1.00 5.17 N ATOM 917 CA ALA A 62 23.108 -6.778 -6.037 1.00 5.79 C ATOM 918 C ALA A 62 24.553 -6.643 -5.567 1.00 6.46 C ATOM 919 O ALA A 62 24.867 -6.893 -4.404 1.00 2.51 O ATOM 920 CB ALA A 62 23.042 -7.614 -7.308 1.00 6.16 C ATOM 0 H ALA A 62 23.174 -4.703 -6.338 1.00 5.17 H new ATOM 0 HA ALA A 62 22.543 -7.283 -5.253 1.00 5.79 H new ATOM 0 HB1 ALA A 62 23.497 -8.588 -7.127 1.00 6.16 H new ATOM 0 HB2 ALA A 62 22.001 -7.749 -7.601 1.00 6.16 H new ATOM 0 HB3 ALA A 62 23.581 -7.105 -8.107 1.00 6.16 H new TER 926 ALA A 62 HETATM 927 ZN ZN A 63 5.821 1.464 -3.165 1.00 1.00 ZN HETATM 928 ZN ZN A 64 -9.304 -1.833 -3.448 1.00 1.00 ZN