USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 MET CE :methyl -162:sc= 0 (180deg=-0.122) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.63) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.141 K(o=-0.14,f=-0.85) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.325 X(o=-0.33,f=-0.75) USER MOD Single : A 22 HIS : no HD1:sc=-0.00506 K(o=-0.0051,f=-0.78) USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HE2:sc= -4.05! C(o=-4!,f=-5.4!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 21:sc= 0.204 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -2.17 K(o=-2.2,f=-3.9!) USER MOD Single : A 55 GLN : amide:sc= -4.84 K(o=-4.8,f=-14!) USER MOD Single : A 56 MET CE :methyl -178:sc= -0.0768 (180deg=-0.0809) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 HIS : no HD1:sc= -0.322 X(o=-0.32,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.440 -10.045 -0.133 1.00 1.68 N ATOM 2 CA MET A 1 -5.764 -10.727 -0.050 1.00 1.71 C ATOM 3 C MET A 1 -6.589 -10.441 -1.310 1.00 1.57 C ATOM 4 O MET A 1 -6.807 -11.318 -2.123 1.00 1.72 O ATOM 5 CB MET A 1 -6.440 -10.143 1.193 1.00 1.93 C ATOM 6 CG MET A 1 -6.831 -11.279 2.130 1.00 2.48 C ATOM 7 SD MET A 1 -7.469 -10.594 3.676 1.00 2.89 S ATOM 8 CE MET A 1 -8.175 -12.133 4.304 1.00 3.76 C ATOM 0 H1 MET A 1 -3.891 -10.247 0.727 1.00 1.68 H new ATOM 0 H2 MET A 1 -3.922 -10.393 -0.965 1.00 1.68 H new ATOM 0 H3 MET A 1 -4.583 -9.019 -0.219 1.00 1.68 H new ATOM 0 HA MET A 1 -5.667 -11.810 0.019 1.00 1.71 H new ATOM 0 HB2 MET A 1 -5.764 -9.454 1.699 1.00 1.93 H new ATOM 0 HB3 MET A 1 -7.323 -9.571 0.907 1.00 1.93 H new ATOM 0 HG2 MET A 1 -7.586 -11.909 1.660 1.00 2.48 H new ATOM 0 HG3 MET A 1 -5.967 -11.913 2.330 1.00 2.48 H new ATOM 0 HE1 MET A 1 -8.637 -11.952 5.275 1.00 3.76 H new ATOM 0 HE2 MET A 1 -8.928 -12.499 3.606 1.00 3.76 H new ATOM 0 HE3 MET A 1 -7.387 -12.878 4.411 1.00 3.76 H new ATOM 17 N ASP A 2 -7.046 -9.225 -1.483 1.00 1.43 N ATOM 18 CA ASP A 2 -7.852 -8.896 -2.696 1.00 1.41 C ATOM 19 C ASP A 2 -7.344 -7.607 -3.349 1.00 1.15 C ATOM 20 O ASP A 2 -6.925 -6.682 -2.680 1.00 1.05 O ATOM 21 CB ASP A 2 -9.283 -8.718 -2.188 1.00 1.71 C ATOM 22 CG ASP A 2 -10.265 -8.942 -3.340 1.00 2.21 C ATOM 23 OD1 ASP A 2 -10.581 -10.090 -3.609 1.00 2.79 O ATOM 24 OD2 ASP A 2 -10.682 -7.962 -3.936 1.00 2.31 O ATOM 0 H ASP A 2 -6.896 -8.449 -0.838 1.00 1.43 H new ATOM 0 HA ASP A 2 -7.784 -9.675 -3.455 1.00 1.41 H new ATOM 0 HB2 ASP A 2 -9.484 -9.424 -1.382 1.00 1.71 H new ATOM 0 HB3 ASP A 2 -9.412 -7.717 -1.775 1.00 1.71 H new ATOM 29 N HIS A 3 -7.383 -7.546 -4.657 1.00 1.24 N ATOM 30 CA HIS A 3 -6.906 -6.323 -5.377 1.00 1.11 C ATOM 31 C HIS A 3 -7.926 -5.176 -5.249 1.00 1.02 C ATOM 32 O HIS A 3 -7.576 -4.016 -5.358 1.00 0.91 O ATOM 33 CB HIS A 3 -6.741 -6.759 -6.844 1.00 1.37 C ATOM 34 CG HIS A 3 -8.088 -6.935 -7.500 1.00 1.60 C ATOM 35 ND1 HIS A 3 -8.778 -8.138 -7.469 1.00 1.82 N ATOM 36 CD2 HIS A 3 -8.880 -6.068 -8.211 1.00 1.78 C ATOM 37 CE1 HIS A 3 -9.930 -7.962 -8.144 1.00 2.08 C ATOM 38 NE2 HIS A 3 -10.042 -6.718 -8.616 1.00 2.05 N ATOM 0 H HIS A 3 -7.726 -8.294 -5.260 1.00 1.24 H new ATOM 0 HA HIS A 3 -5.973 -5.943 -4.961 1.00 1.11 H new ATOM 0 HB2 HIS A 3 -6.160 -6.014 -7.387 1.00 1.37 H new ATOM 0 HB3 HIS A 3 -6.183 -7.694 -6.891 1.00 1.37 H new ATOM 0 HD2 HIS A 3 -8.638 -5.037 -8.424 1.00 1.78 H new ATOM 0 HE1 HIS A 3 -10.673 -8.733 -8.286 1.00 2.08 H new ATOM 0 HE2 HIS A 3 -10.814 -6.328 -9.157 1.00 2.05 H new ATOM 46 N SER A 4 -9.181 -5.490 -5.025 1.00 1.14 N ATOM 47 CA SER A 4 -10.215 -4.416 -4.897 1.00 1.12 C ATOM 48 C SER A 4 -10.529 -4.115 -3.423 1.00 1.03 C ATOM 49 O SER A 4 -11.033 -3.055 -3.102 1.00 0.98 O ATOM 50 CB SER A 4 -11.455 -4.970 -5.599 1.00 1.40 C ATOM 51 OG SER A 4 -11.970 -3.984 -6.484 1.00 1.46 O ATOM 0 H SER A 4 -9.532 -6.442 -4.926 1.00 1.14 H new ATOM 0 HA SER A 4 -9.871 -3.479 -5.336 1.00 1.12 H new ATOM 0 HB2 SER A 4 -11.201 -5.875 -6.151 1.00 1.40 H new ATOM 0 HB3 SER A 4 -12.211 -5.247 -4.864 1.00 1.40 H new ATOM 0 HG SER A 4 -12.764 -4.335 -6.938 1.00 1.46 H new ATOM 57 N LEU A 5 -10.252 -5.032 -2.526 1.00 1.10 N ATOM 58 CA LEU A 5 -10.556 -4.780 -1.083 1.00 1.12 C ATOM 59 C LEU A 5 -9.294 -4.369 -0.312 1.00 0.94 C ATOM 60 O LEU A 5 -9.311 -3.419 0.448 1.00 0.95 O ATOM 61 CB LEU A 5 -11.109 -6.106 -0.546 1.00 1.36 C ATOM 62 CG LEU A 5 -12.627 -5.997 -0.343 1.00 1.55 C ATOM 63 CD1 LEU A 5 -12.940 -4.883 0.662 1.00 1.57 C ATOM 64 CD2 LEU A 5 -13.304 -5.683 -1.681 1.00 1.59 C ATOM 0 H LEU A 5 -9.831 -5.938 -2.730 1.00 1.10 H new ATOM 0 HA LEU A 5 -11.267 -3.962 -0.963 1.00 1.12 H new ATOM 0 HB2 LEU A 5 -10.884 -6.913 -1.244 1.00 1.36 H new ATOM 0 HB3 LEU A 5 -10.624 -6.356 0.398 1.00 1.36 H new ATOM 0 HG LEU A 5 -13.004 -6.944 0.042 1.00 1.55 H new ATOM 0 HD11 LEU A 5 -14.019 -4.811 0.801 1.00 1.57 H new ATOM 0 HD12 LEU A 5 -12.465 -5.110 1.617 1.00 1.57 H new ATOM 0 HD13 LEU A 5 -12.559 -3.934 0.284 1.00 1.57 H new ATOM 0 HD21 LEU A 5 -14.381 -5.606 -1.534 1.00 1.59 H new ATOM 0 HD22 LEU A 5 -12.922 -4.739 -2.069 1.00 1.59 H new ATOM 0 HD23 LEU A 5 -13.091 -6.481 -2.393 1.00 1.59 H new ATOM 76 N ASN A 6 -8.207 -5.082 -0.486 1.00 0.85 N ATOM 77 CA ASN A 6 -6.953 -4.735 0.256 1.00 0.77 C ATOM 78 C ASN A 6 -6.056 -3.809 -0.575 1.00 0.65 C ATOM 79 O ASN A 6 -5.626 -2.772 -0.107 1.00 0.71 O ATOM 80 CB ASN A 6 -6.252 -6.073 0.508 1.00 0.85 C ATOM 81 CG ASN A 6 -6.940 -6.802 1.665 1.00 0.98 C ATOM 82 OD1 ASN A 6 -8.033 -7.311 1.513 1.00 1.18 O ATOM 83 ND2 ASN A 6 -6.341 -6.875 2.823 1.00 1.17 N ATOM 0 H ASN A 6 -8.134 -5.887 -1.108 1.00 0.85 H new ATOM 0 HA ASN A 6 -7.171 -4.203 1.182 1.00 0.77 H new ATOM 0 HB2 ASN A 6 -6.283 -6.687 -0.392 1.00 0.85 H new ATOM 0 HB3 ASN A 6 -5.201 -5.906 0.744 1.00 0.85 H new ATOM 0 HD21 ASN A 6 -6.790 -7.359 3.600 1.00 1.17 H new ATOM 0 HD22 ASN A 6 -5.424 -6.448 2.950 1.00 1.17 H new ATOM 90 N SER A 7 -5.758 -4.182 -1.797 1.00 0.62 N ATOM 91 CA SER A 7 -4.874 -3.329 -2.653 1.00 0.64 C ATOM 92 C SER A 7 -5.559 -2.002 -3.002 1.00 0.61 C ATOM 93 O SER A 7 -4.930 -0.962 -3.007 1.00 0.69 O ATOM 94 CB SER A 7 -4.624 -4.149 -3.920 1.00 0.73 C ATOM 95 OG SER A 7 -3.340 -3.828 -4.440 1.00 1.00 O ATOM 0 H SER A 7 -6.089 -5.040 -2.238 1.00 0.62 H new ATOM 0 HA SER A 7 -3.947 -3.074 -2.139 1.00 0.64 H new ATOM 0 HB2 SER A 7 -4.683 -5.214 -3.696 1.00 0.73 H new ATOM 0 HB3 SER A 7 -5.393 -3.937 -4.662 1.00 0.73 H new ATOM 0 HG SER A 7 -3.175 -4.353 -5.251 1.00 1.00 H new ATOM 101 N LEU A 8 -6.838 -2.028 -3.296 1.00 0.57 N ATOM 102 CA LEU A 8 -7.556 -0.762 -3.649 1.00 0.60 C ATOM 103 C LEU A 8 -7.646 0.166 -2.433 1.00 0.56 C ATOM 104 O LEU A 8 -7.363 1.345 -2.528 1.00 0.58 O ATOM 105 CB LEU A 8 -8.953 -1.199 -4.094 1.00 0.69 C ATOM 106 CG LEU A 8 -9.516 -0.180 -5.088 1.00 0.87 C ATOM 107 CD1 LEU A 8 -9.878 -0.887 -6.397 1.00 1.27 C ATOM 108 CD2 LEU A 8 -10.769 0.473 -4.495 1.00 1.18 C ATOM 0 H LEU A 8 -7.414 -2.870 -3.307 1.00 0.57 H new ATOM 0 HA LEU A 8 -7.036 -0.207 -4.429 1.00 0.60 H new ATOM 0 HB2 LEU A 8 -8.907 -2.185 -4.555 1.00 0.69 H new ATOM 0 HB3 LEU A 8 -9.612 -1.282 -3.230 1.00 0.69 H new ATOM 0 HG LEU A 8 -8.766 0.586 -5.286 1.00 0.87 H new ATOM 0 HD11 LEU A 8 -10.279 -0.161 -7.104 1.00 1.27 H new ATOM 0 HD12 LEU A 8 -8.986 -1.350 -6.819 1.00 1.27 H new ATOM 0 HD13 LEU A 8 -10.627 -1.654 -6.201 1.00 1.27 H new ATOM 0 HD21 LEU A 8 -11.170 1.199 -5.202 1.00 1.18 H new ATOM 0 HD22 LEU A 8 -11.519 -0.293 -4.296 1.00 1.18 H new ATOM 0 HD23 LEU A 8 -10.510 0.978 -3.564 1.00 1.18 H new ATOM 120 N ASN A 9 -8.034 -0.356 -1.291 1.00 0.58 N ATOM 121 CA ASN A 9 -8.137 0.500 -0.067 1.00 0.61 C ATOM 122 C ASN A 9 -6.782 1.152 0.235 1.00 0.51 C ATOM 123 O ASN A 9 -6.708 2.325 0.551 1.00 0.54 O ATOM 124 CB ASN A 9 -8.541 -0.452 1.063 1.00 0.73 C ATOM 125 CG ASN A 9 -9.105 0.356 2.233 1.00 1.08 C ATOM 126 OD1 ASN A 9 -10.257 0.741 2.220 1.00 1.38 O ATOM 127 ND2 ASN A 9 -8.336 0.633 3.253 1.00 1.42 N ATOM 0 H ASN A 9 -8.283 -1.336 -1.156 1.00 0.58 H new ATOM 0 HA ASN A 9 -8.860 1.306 -0.190 1.00 0.61 H new ATOM 0 HB2 ASN A 9 -9.286 -1.163 0.705 1.00 0.73 H new ATOM 0 HB3 ASN A 9 -7.678 -1.032 1.390 1.00 0.73 H new ATOM 0 HD21 ASN A 9 -8.703 1.172 4.037 1.00 1.42 H new ATOM 0 HD22 ASN A 9 -7.369 0.310 3.265 1.00 1.42 H new ATOM 134 N ASN A 10 -5.711 0.402 0.126 1.00 0.49 N ATOM 135 CA ASN A 10 -4.358 0.978 0.390 1.00 0.46 C ATOM 136 C ASN A 10 -3.997 1.989 -0.706 1.00 0.43 C ATOM 137 O ASN A 10 -3.457 3.039 -0.432 1.00 0.45 O ATOM 138 CB ASN A 10 -3.395 -0.213 0.362 1.00 0.53 C ATOM 139 CG ASN A 10 -1.971 0.269 0.659 1.00 0.58 C ATOM 140 OD1 ASN A 10 -1.534 0.246 1.792 1.00 0.67 O ATOM 141 ND2 ASN A 10 -1.225 0.710 -0.319 1.00 0.64 N ATOM 0 H ASN A 10 -5.717 -0.584 -0.135 1.00 0.49 H new ATOM 0 HA ASN A 10 -4.314 1.506 1.343 1.00 0.46 H new ATOM 0 HB2 ASN A 10 -3.699 -0.957 1.099 1.00 0.53 H new ATOM 0 HB3 ASN A 10 -3.429 -0.698 -0.613 1.00 0.53 H new ATOM 0 HD21 ASN A 10 -0.277 1.035 -0.131 1.00 0.64 H new ATOM 0 HD22 ASN A 10 -1.591 0.730 -1.271 1.00 0.64 H new ATOM 148 N PHE A 11 -4.293 1.674 -1.945 1.00 0.45 N ATOM 149 CA PHE A 11 -3.967 2.610 -3.070 1.00 0.45 C ATOM 150 C PHE A 11 -4.559 4.007 -2.819 1.00 0.45 C ATOM 151 O PHE A 11 -3.948 5.004 -3.139 1.00 0.53 O ATOM 152 CB PHE A 11 -4.604 1.982 -4.315 1.00 0.49 C ATOM 153 CG PHE A 11 -3.684 2.148 -5.505 1.00 0.46 C ATOM 154 CD1 PHE A 11 -3.262 3.427 -5.894 1.00 0.53 C ATOM 155 CD2 PHE A 11 -3.258 1.024 -6.221 1.00 0.51 C ATOM 156 CE1 PHE A 11 -2.413 3.578 -6.996 1.00 0.56 C ATOM 157 CE2 PHE A 11 -2.410 1.176 -7.325 1.00 0.55 C ATOM 158 CZ PHE A 11 -1.988 2.453 -7.712 1.00 0.55 C ATOM 0 H PHE A 11 -4.748 0.806 -2.227 1.00 0.45 H new ATOM 0 HA PHE A 11 -2.890 2.743 -3.177 1.00 0.45 H new ATOM 0 HB2 PHE A 11 -4.799 0.924 -4.140 1.00 0.49 H new ATOM 0 HB3 PHE A 11 -5.565 2.453 -4.519 1.00 0.49 H new ATOM 0 HD1 PHE A 11 -3.592 4.295 -5.343 1.00 0.53 H new ATOM 0 HD2 PHE A 11 -3.583 0.039 -5.922 1.00 0.51 H new ATOM 0 HE1 PHE A 11 -2.086 4.563 -7.294 1.00 0.56 H new ATOM 0 HE2 PHE A 11 -2.082 0.308 -7.878 1.00 0.55 H new ATOM 0 HZ PHE A 11 -1.334 2.570 -8.564 1.00 0.55 H new ATOM 168 N ASP A 12 -5.744 4.083 -2.261 1.00 0.44 N ATOM 169 CA ASP A 12 -6.376 5.420 -2.007 1.00 0.47 C ATOM 170 C ASP A 12 -5.720 6.130 -0.812 1.00 0.43 C ATOM 171 O ASP A 12 -5.205 7.227 -0.944 1.00 0.44 O ATOM 172 CB ASP A 12 -7.847 5.116 -1.706 1.00 0.54 C ATOM 173 CG ASP A 12 -8.605 4.894 -3.018 1.00 0.59 C ATOM 174 OD1 ASP A 12 -9.047 5.872 -3.598 1.00 0.83 O ATOM 175 OD2 ASP A 12 -8.732 3.748 -3.419 1.00 0.69 O ATOM 0 H ASP A 12 -6.301 3.279 -1.970 1.00 0.44 H new ATOM 0 HA ASP A 12 -6.257 6.086 -2.861 1.00 0.47 H new ATOM 0 HB2 ASP A 12 -7.924 4.230 -1.076 1.00 0.54 H new ATOM 0 HB3 ASP A 12 -8.293 5.942 -1.152 1.00 0.54 H new ATOM 180 N PHE A 13 -5.745 5.524 0.351 1.00 0.43 N ATOM 181 CA PHE A 13 -5.135 6.174 1.556 1.00 0.42 C ATOM 182 C PHE A 13 -3.626 6.388 1.349 1.00 0.37 C ATOM 183 O PHE A 13 -3.080 7.413 1.724 1.00 0.39 O ATOM 184 CB PHE A 13 -5.447 5.217 2.729 1.00 0.46 C ATOM 185 CG PHE A 13 -4.183 4.673 3.374 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.396 5.497 4.192 1.00 0.44 C ATOM 187 CD2 PHE A 13 -3.814 3.337 3.169 1.00 0.43 C ATOM 188 CE1 PHE A 13 -2.244 4.986 4.797 1.00 0.46 C ATOM 189 CE2 PHE A 13 -2.664 2.827 3.779 1.00 0.45 C ATOM 190 CZ PHE A 13 -1.879 3.651 4.593 1.00 0.45 C ATOM 0 H PHE A 13 -6.161 4.608 0.519 1.00 0.43 H new ATOM 0 HA PHE A 13 -5.540 7.167 1.751 1.00 0.42 H new ATOM 0 HB2 PHE A 13 -6.038 5.743 3.478 1.00 0.46 H new ATOM 0 HB3 PHE A 13 -6.055 4.388 2.368 1.00 0.46 H new ATOM 0 HD1 PHE A 13 -3.680 6.526 4.354 1.00 0.44 H new ATOM 0 HD2 PHE A 13 -4.418 2.701 2.539 1.00 0.43 H new ATOM 0 HE1 PHE A 13 -1.635 5.622 5.422 1.00 0.46 H new ATOM 0 HE2 PHE A 13 -2.381 1.797 3.622 1.00 0.45 H new ATOM 0 HZ PHE A 13 -0.991 3.256 5.064 1.00 0.45 H new ATOM 200 N LEU A 14 -2.946 5.444 0.748 1.00 0.33 N ATOM 201 CA LEU A 14 -1.484 5.626 0.526 1.00 0.29 C ATOM 202 C LEU A 14 -1.229 6.576 -0.647 1.00 0.28 C ATOM 203 O LEU A 14 -0.203 7.204 -0.701 1.00 0.28 O ATOM 204 CB LEU A 14 -0.915 4.236 0.224 1.00 0.30 C ATOM 205 CG LEU A 14 0.412 4.019 0.976 1.00 0.30 C ATOM 206 CD1 LEU A 14 1.159 5.343 1.175 1.00 0.33 C ATOM 207 CD2 LEU A 14 0.110 3.401 2.340 1.00 0.44 C ATOM 0 H LEU A 14 -3.336 4.566 0.406 1.00 0.33 H new ATOM 0 HA LEU A 14 -1.007 6.066 1.402 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -1.634 3.471 0.516 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -0.753 4.128 -0.849 1.00 0.30 H new ATOM 0 HG LEU A 14 1.044 3.356 0.385 1.00 0.30 H new ATOM 0 HD11 LEU A 14 2.091 5.158 1.708 1.00 0.33 H new ATOM 0 HD12 LEU A 14 1.378 5.787 0.204 1.00 0.33 H new ATOM 0 HD13 LEU A 14 0.539 6.027 1.754 1.00 0.33 H new ATOM 0 HD21 LEU A 14 1.042 3.243 2.882 1.00 0.44 H new ATOM 0 HD22 LEU A 14 -0.531 4.073 2.910 1.00 0.44 H new ATOM 0 HD23 LEU A 14 -0.397 2.446 2.203 1.00 0.44 H new ATOM 219 N ALA A 15 -2.143 6.696 -1.584 1.00 0.32 N ATOM 220 CA ALA A 15 -1.904 7.630 -2.735 1.00 0.32 C ATOM 221 C ALA A 15 -1.489 9.009 -2.205 1.00 0.32 C ATOM 222 O ALA A 15 -0.474 9.560 -2.605 1.00 0.32 O ATOM 223 CB ALA A 15 -3.237 7.725 -3.483 1.00 0.38 C ATOM 0 H ALA A 15 -3.032 6.196 -1.603 1.00 0.32 H new ATOM 0 HA ALA A 15 -1.108 7.275 -3.389 1.00 0.32 H new ATOM 0 HB1 ALA A 15 -3.128 8.394 -4.337 1.00 0.38 H new ATOM 0 HB2 ALA A 15 -3.529 6.735 -3.833 1.00 0.38 H new ATOM 0 HB3 ALA A 15 -4.004 8.114 -2.813 1.00 0.38 H new ATOM 229 N ARG A 16 -2.254 9.561 -1.290 1.00 0.36 N ATOM 230 CA ARG A 16 -1.893 10.897 -0.724 1.00 0.37 C ATOM 231 C ARG A 16 -0.635 10.788 0.156 1.00 0.32 C ATOM 232 O ARG A 16 0.148 11.715 0.230 1.00 0.32 O ATOM 233 CB ARG A 16 -3.118 11.360 0.086 1.00 0.46 C ATOM 234 CG ARG A 16 -3.258 10.555 1.385 1.00 0.50 C ATOM 235 CD ARG A 16 -4.687 10.016 1.500 1.00 0.72 C ATOM 236 NE ARG A 16 -5.392 10.958 2.416 1.00 1.17 N ATOM 237 CZ ARG A 16 -6.692 11.076 2.348 1.00 2.01 C ATOM 238 NH1 ARG A 16 -7.227 11.917 1.496 1.00 2.78 N ATOM 239 NH2 ARG A 16 -7.454 10.350 3.127 1.00 2.64 N ATOM 0 H ARG A 16 -3.106 9.145 -0.915 1.00 0.36 H new ATOM 0 HA ARG A 16 -1.654 11.618 -1.506 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -3.023 12.420 0.320 1.00 0.46 H new ATOM 0 HB3 ARG A 16 -4.020 11.246 -0.515 1.00 0.46 H new ATOM 0 HG2 ARG A 16 -2.545 9.730 1.393 1.00 0.50 H new ATOM 0 HG3 ARG A 16 -3.026 11.186 2.243 1.00 0.50 H new ATOM 0 HD2 ARG A 16 -5.173 9.979 0.525 1.00 0.72 H new ATOM 0 HD3 ARG A 16 -4.694 9.001 1.898 1.00 0.72 H new ATOM 0 HE ARG A 16 -4.862 11.508 3.092 1.00 1.17 H new ATOM 0 HH11 ARG A 16 -6.629 12.477 0.888 1.00 2.78 H new ATOM 0 HH12 ARG A 16 -8.241 12.011 1.441 1.00 2.78 H new ATOM 0 HH21 ARG A 16 -7.033 9.694 3.785 1.00 2.64 H new ATOM 0 HH22 ARG A 16 -8.469 10.440 3.076 1.00 2.64 H new ATOM 253 N SER A 17 -0.425 9.665 0.811 1.00 0.30 N ATOM 254 CA SER A 17 0.796 9.519 1.668 1.00 0.29 C ATOM 255 C SER A 17 2.020 9.144 0.816 1.00 0.25 C ATOM 256 O SER A 17 3.141 9.410 1.195 1.00 0.33 O ATOM 257 CB SER A 17 0.469 8.406 2.664 1.00 0.33 C ATOM 258 OG SER A 17 0.850 8.821 3.970 1.00 0.92 O ATOM 0 H SER A 17 -1.041 8.852 0.788 1.00 0.30 H new ATOM 0 HA SER A 17 1.044 10.452 2.174 1.00 0.29 H new ATOM 0 HB2 SER A 17 -0.597 8.180 2.638 1.00 0.33 H new ATOM 0 HB3 SER A 17 0.996 7.491 2.392 1.00 0.33 H new ATOM 0 HG SER A 17 0.641 8.111 4.613 1.00 0.92 H new ATOM 264 N PHE A 18 1.815 8.538 -0.333 1.00 0.21 N ATOM 265 CA PHE A 18 2.969 8.161 -1.209 1.00 0.20 C ATOM 266 C PHE A 18 3.741 9.428 -1.590 1.00 0.21 C ATOM 267 O PHE A 18 4.953 9.481 -1.498 1.00 0.26 O ATOM 268 CB PHE A 18 2.354 7.516 -2.458 1.00 0.21 C ATOM 269 CG PHE A 18 2.381 6.009 -2.324 1.00 0.21 C ATOM 270 CD1 PHE A 18 3.599 5.332 -2.182 1.00 0.24 C ATOM 271 CD2 PHE A 18 1.183 5.289 -2.342 1.00 0.24 C ATOM 272 CE1 PHE A 18 3.614 3.936 -2.057 1.00 0.27 C ATOM 273 CE2 PHE A 18 1.200 3.898 -2.216 1.00 0.26 C ATOM 274 CZ PHE A 18 2.411 3.221 -2.074 1.00 0.27 C ATOM 0 H PHE A 18 0.896 8.289 -0.700 1.00 0.21 H new ATOM 0 HA PHE A 18 3.661 7.479 -0.714 1.00 0.20 H new ATOM 0 HB2 PHE A 18 1.328 7.860 -2.588 1.00 0.21 H new ATOM 0 HB3 PHE A 18 2.908 7.821 -3.346 1.00 0.21 H new ATOM 0 HD1 PHE A 18 4.526 5.885 -2.169 1.00 0.24 H new ATOM 0 HD2 PHE A 18 0.243 5.809 -2.453 1.00 0.24 H new ATOM 0 HE1 PHE A 18 4.553 3.413 -1.948 1.00 0.27 H new ATOM 0 HE2 PHE A 18 0.272 3.345 -2.229 1.00 0.26 H new ATOM 0 HZ PHE A 18 2.420 2.145 -1.977 1.00 0.27 H new ATOM 284 N ALA A 19 3.031 10.457 -1.999 1.00 0.23 N ATOM 285 CA ALA A 19 3.704 11.742 -2.369 1.00 0.26 C ATOM 286 C ALA A 19 4.219 12.448 -1.105 1.00 0.27 C ATOM 287 O ALA A 19 5.268 13.063 -1.116 1.00 0.32 O ATOM 288 CB ALA A 19 2.624 12.582 -3.056 1.00 0.30 C ATOM 0 H ALA A 19 2.015 10.460 -2.092 1.00 0.23 H new ATOM 0 HA ALA A 19 4.564 11.585 -3.020 1.00 0.26 H new ATOM 0 HB1 ALA A 19 3.045 13.541 -3.356 1.00 0.30 H new ATOM 0 HB2 ALA A 19 2.259 12.055 -3.937 1.00 0.30 H new ATOM 0 HB3 ALA A 19 1.798 12.749 -2.365 1.00 0.30 H new ATOM 294 N ARG A 20 3.490 12.354 -0.014 1.00 0.27 N ATOM 295 CA ARG A 20 3.940 13.010 1.256 1.00 0.30 C ATOM 296 C ARG A 20 5.195 12.309 1.794 1.00 0.29 C ATOM 297 O ARG A 20 6.149 12.950 2.195 1.00 0.37 O ATOM 298 CB ARG A 20 2.772 12.843 2.232 1.00 0.33 C ATOM 299 CG ARG A 20 2.628 14.109 3.081 1.00 0.46 C ATOM 300 CD ARG A 20 1.839 13.787 4.354 1.00 0.69 C ATOM 301 NE ARG A 20 0.407 13.999 3.989 1.00 0.82 N ATOM 302 CZ ARG A 20 -0.425 12.990 3.970 1.00 0.71 C ATOM 303 NH1 ARG A 20 -0.591 12.304 2.870 1.00 1.19 N ATOM 304 NH2 ARG A 20 -1.096 12.673 5.048 1.00 1.50 N ATOM 0 H ARG A 20 2.605 11.852 0.050 1.00 0.27 H new ATOM 0 HA ARG A 20 4.197 14.059 1.109 1.00 0.30 H new ATOM 0 HB2 ARG A 20 1.850 12.654 1.683 1.00 0.33 H new ATOM 0 HB3 ARG A 20 2.942 11.979 2.875 1.00 0.33 H new ATOM 0 HG2 ARG A 20 3.612 14.499 3.340 1.00 0.46 H new ATOM 0 HG3 ARG A 20 2.117 14.885 2.511 1.00 0.46 H new ATOM 0 HD2 ARG A 20 2.015 12.761 4.678 1.00 0.69 H new ATOM 0 HD3 ARG A 20 2.136 14.437 5.177 1.00 0.69 H new ATOM 0 HE ARG A 20 0.076 14.935 3.753 1.00 0.82 H new ATOM 0 HH11 ARG A 20 -0.072 12.556 2.029 1.00 1.19 H new ATOM 0 HH12 ARG A 20 -1.239 11.517 2.853 1.00 1.19 H new ATOM 0 HH21 ARG A 20 -0.970 13.213 5.904 1.00 1.50 H new ATOM 0 HH22 ARG A 20 -1.745 11.886 5.032 1.00 1.50 H new ATOM 318 N MET A 21 5.201 10.996 1.791 1.00 0.28 N ATOM 319 CA MET A 21 6.394 10.236 2.285 1.00 0.30 C ATOM 320 C MET A 21 7.577 10.412 1.319 1.00 0.29 C ATOM 321 O MET A 21 8.713 10.164 1.675 1.00 0.36 O ATOM 322 CB MET A 21 5.947 8.773 2.333 1.00 0.32 C ATOM 323 CG MET A 21 4.991 8.567 3.513 1.00 0.37 C ATOM 324 SD MET A 21 5.303 6.954 4.273 1.00 0.45 S ATOM 325 CE MET A 21 3.627 6.665 4.891 1.00 0.78 C ATOM 0 H MET A 21 4.427 10.416 1.466 1.00 0.28 H new ATOM 0 HA MET A 21 6.730 10.588 3.261 1.00 0.30 H new ATOM 0 HB2 MET A 21 5.453 8.502 1.400 1.00 0.32 H new ATOM 0 HB3 MET A 21 6.814 8.120 2.436 1.00 0.32 H new ATOM 0 HG2 MET A 21 5.129 9.360 4.248 1.00 0.37 H new ATOM 0 HG3 MET A 21 3.958 8.626 3.171 1.00 0.37 H new ATOM 0 HE1 MET A 21 3.651 5.892 5.659 1.00 0.78 H new ATOM 0 HE2 MET A 21 3.232 7.588 5.316 1.00 0.78 H new ATOM 0 HE3 MET A 21 2.987 6.341 4.070 1.00 0.78 H new ATOM 335 N HIS A 22 7.320 10.845 0.103 1.00 0.26 N ATOM 336 CA HIS A 22 8.430 11.050 -0.878 1.00 0.30 C ATOM 337 C HIS A 22 9.347 12.186 -0.406 1.00 0.35 C ATOM 338 O HIS A 22 10.557 12.085 -0.478 1.00 0.46 O ATOM 339 CB HIS A 22 7.742 11.422 -2.194 1.00 0.31 C ATOM 340 CG HIS A 22 8.698 11.216 -3.337 1.00 0.32 C ATOM 341 ND1 HIS A 22 8.701 10.058 -4.098 1.00 0.37 N ATOM 342 CD2 HIS A 22 9.689 12.010 -3.859 1.00 0.53 C ATOM 343 CE1 HIS A 22 9.665 10.186 -5.028 1.00 0.44 C ATOM 344 NE2 HIS A 22 10.298 11.358 -4.926 1.00 0.54 N ATOM 0 H HIS A 22 6.388 11.064 -0.249 1.00 0.26 H new ATOM 0 HA HIS A 22 9.053 10.162 -0.987 1.00 0.30 H new ATOM 0 HB2 HIS A 22 6.851 10.810 -2.336 1.00 0.31 H new ATOM 0 HB3 HIS A 22 7.413 12.461 -2.164 1.00 0.31 H new ATOM 0 HD2 HIS A 22 9.955 12.992 -3.496 1.00 0.53 H new ATOM 0 HE1 HIS A 22 9.898 9.433 -5.767 1.00 0.44 H new ATOM 0 HE2 HIS A 22 11.064 11.701 -5.506 1.00 0.54 H new ATOM 352 N ALA A 23 8.776 13.260 0.084 1.00 0.37 N ATOM 353 CA ALA A 23 9.606 14.405 0.571 1.00 0.46 C ATOM 354 C ALA A 23 10.069 14.156 2.015 1.00 0.46 C ATOM 355 O ALA A 23 11.132 14.591 2.414 1.00 0.61 O ATOM 356 CB ALA A 23 8.682 15.624 0.508 1.00 0.54 C ATOM 0 H ALA A 23 7.768 13.393 0.168 1.00 0.37 H new ATOM 0 HA ALA A 23 10.505 14.543 -0.030 1.00 0.46 H new ATOM 0 HB1 ALA A 23 9.221 16.507 0.851 1.00 0.54 H new ATOM 0 HB2 ALA A 23 8.351 15.777 -0.519 1.00 0.54 H new ATOM 0 HB3 ALA A 23 7.815 15.457 1.147 1.00 0.54 H new ATOM 362 N GLU A 24 9.277 13.460 2.798 1.00 0.45 N ATOM 363 CA GLU A 24 9.668 13.181 4.217 1.00 0.50 C ATOM 364 C GLU A 24 10.729 12.070 4.283 1.00 0.48 C ATOM 365 O GLU A 24 11.511 12.011 5.213 1.00 0.58 O ATOM 366 CB GLU A 24 8.378 12.726 4.906 1.00 0.51 C ATOM 367 CG GLU A 24 7.441 13.924 5.088 1.00 0.58 C ATOM 368 CD GLU A 24 6.160 13.472 5.793 1.00 0.69 C ATOM 369 OE1 GLU A 24 5.321 12.876 5.135 1.00 0.87 O ATOM 370 OE2 GLU A 24 6.038 13.730 6.979 1.00 0.88 O ATOM 0 H GLU A 24 8.377 13.073 2.515 1.00 0.45 H new ATOM 0 HA GLU A 24 10.103 14.058 4.695 1.00 0.50 H new ATOM 0 HB2 GLU A 24 7.888 11.956 4.310 1.00 0.51 H new ATOM 0 HB3 GLU A 24 8.608 12.282 5.874 1.00 0.51 H new ATOM 0 HG2 GLU A 24 7.936 14.700 5.673 1.00 0.58 H new ATOM 0 HG3 GLU A 24 7.200 14.360 4.119 1.00 0.58 H new ATOM 377 N GLY A 25 10.758 11.190 3.310 1.00 0.44 N ATOM 378 CA GLY A 25 11.762 10.084 3.321 1.00 0.47 C ATOM 379 C GLY A 25 11.268 8.948 4.222 1.00 0.43 C ATOM 380 O GLY A 25 12.033 8.356 4.961 1.00 0.54 O ATOM 0 H GLY A 25 10.127 11.192 2.508 1.00 0.44 H new ATOM 0 HA2 GLY A 25 11.922 9.715 2.308 1.00 0.47 H new ATOM 0 HA3 GLY A 25 12.722 10.455 3.680 1.00 0.47 H new ATOM 384 N ARG A 26 9.995 8.637 4.162 1.00 0.38 N ATOM 385 CA ARG A 26 9.443 7.536 5.011 1.00 0.35 C ATOM 386 C ARG A 26 9.166 6.297 4.149 1.00 0.30 C ATOM 387 O ARG A 26 9.010 6.409 2.948 1.00 0.30 O ATOM 388 CB ARG A 26 8.141 8.093 5.590 1.00 0.39 C ATOM 389 CG ARG A 26 8.460 8.997 6.783 1.00 0.59 C ATOM 390 CD ARG A 26 7.244 9.075 7.710 1.00 0.67 C ATOM 391 NE ARG A 26 6.365 10.125 7.118 1.00 0.76 N ATOM 392 CZ ARG A 26 5.214 10.402 7.674 1.00 0.88 C ATOM 393 NH1 ARG A 26 4.151 9.709 7.353 1.00 1.62 N ATOM 394 NH2 ARG A 26 5.129 11.368 8.555 1.00 1.28 N ATOM 0 H ARG A 26 9.314 9.100 3.560 1.00 0.38 H new ATOM 0 HA ARG A 26 10.135 7.230 5.795 1.00 0.35 H new ATOM 0 HB2 ARG A 26 7.602 8.656 4.827 1.00 0.39 H new ATOM 0 HB3 ARG A 26 7.490 7.276 5.902 1.00 0.39 H new ATOM 0 HG2 ARG A 26 9.320 8.607 7.327 1.00 0.59 H new ATOM 0 HG3 ARG A 26 8.729 9.994 6.435 1.00 0.59 H new ATOM 0 HD2 ARG A 26 6.729 8.116 7.765 1.00 0.67 H new ATOM 0 HD3 ARG A 26 7.540 9.337 8.726 1.00 0.67 H new ATOM 0 HE ARG A 26 6.661 10.626 6.281 1.00 0.76 H new ATOM 0 HH11 ARG A 26 4.221 8.954 6.670 1.00 1.62 H new ATOM 0 HH12 ARG A 26 3.253 9.924 7.786 1.00 1.62 H new ATOM 0 HH21 ARG A 26 5.960 11.903 8.807 1.00 1.28 H new ATOM 0 HH22 ARG A 26 4.232 11.585 8.989 1.00 1.28 H new ATOM 408 N PRO A 27 9.119 5.152 4.791 1.00 0.31 N ATOM 409 CA PRO A 27 8.867 3.879 4.064 1.00 0.30 C ATOM 410 C PRO A 27 7.424 3.817 3.543 1.00 0.28 C ATOM 411 O PRO A 27 6.473 4.024 4.274 1.00 0.30 O ATOM 412 CB PRO A 27 9.137 2.806 5.113 1.00 0.35 C ATOM 413 CG PRO A 27 8.921 3.484 6.426 1.00 0.37 C ATOM 414 CD PRO A 27 9.289 4.932 6.235 1.00 0.37 C ATOM 0 HA PRO A 27 9.493 3.761 3.180 1.00 0.30 H new ATOM 0 HB2 PRO A 27 8.464 1.958 4.992 1.00 0.35 H new ATOM 0 HB3 PRO A 27 10.153 2.421 5.031 1.00 0.35 H new ATOM 0 HG2 PRO A 27 7.883 3.388 6.744 1.00 0.37 H new ATOM 0 HG3 PRO A 27 9.536 3.028 7.202 1.00 0.37 H new ATOM 0 HD2 PRO A 27 8.643 5.589 6.818 1.00 0.37 H new ATOM 0 HD3 PRO A 27 10.313 5.129 6.551 1.00 0.37 H new ATOM 422 N VAL A 28 7.272 3.540 2.272 1.00 0.26 N ATOM 423 CA VAL A 28 5.914 3.463 1.645 1.00 0.25 C ATOM 424 C VAL A 28 5.844 2.198 0.788 1.00 0.27 C ATOM 425 O VAL A 28 6.711 1.957 -0.031 1.00 0.34 O ATOM 426 CB VAL A 28 5.790 4.720 0.762 1.00 0.23 C ATOM 427 CG1 VAL A 28 4.338 5.179 0.729 1.00 0.27 C ATOM 428 CG2 VAL A 28 6.641 5.866 1.323 1.00 0.25 C ATOM 0 H VAL A 28 8.045 3.361 1.631 1.00 0.26 H new ATOM 0 HA VAL A 28 5.111 3.422 2.381 1.00 0.25 H new ATOM 0 HB VAL A 28 6.137 4.466 -0.239 1.00 0.23 H new ATOM 0 HG11 VAL A 28 4.252 6.068 0.104 1.00 0.27 H new ATOM 0 HG12 VAL A 28 3.715 4.385 0.318 1.00 0.27 H new ATOM 0 HG13 VAL A 28 4.007 5.413 1.741 1.00 0.27 H new ATOM 0 HG21 VAL A 28 6.538 6.743 0.683 1.00 0.25 H new ATOM 0 HG22 VAL A 28 6.304 6.110 2.330 1.00 0.25 H new ATOM 0 HG23 VAL A 28 7.687 5.561 1.354 1.00 0.25 H new ATOM 438 N ASP A 29 4.842 1.375 0.975 1.00 0.30 N ATOM 439 CA ASP A 29 4.763 0.118 0.169 1.00 0.33 C ATOM 440 C ASP A 29 4.355 0.424 -1.276 1.00 0.29 C ATOM 441 O ASP A 29 3.190 0.354 -1.640 1.00 0.31 O ATOM 442 CB ASP A 29 3.696 -0.734 0.866 1.00 0.40 C ATOM 443 CG ASP A 29 3.979 -2.216 0.611 1.00 0.48 C ATOM 444 OD1 ASP A 29 3.529 -2.719 -0.406 1.00 0.60 O ATOM 445 OD2 ASP A 29 4.640 -2.823 1.438 1.00 0.66 O ATOM 0 H ASP A 29 4.084 1.516 1.643 1.00 0.30 H new ATOM 0 HA ASP A 29 5.724 -0.394 0.115 1.00 0.33 H new ATOM 0 HB2 ASP A 29 3.697 -0.532 1.937 1.00 0.40 H new ATOM 0 HB3 ASP A 29 2.706 -0.473 0.493 1.00 0.40 H new ATOM 450 N ILE A 30 5.313 0.721 -2.120 1.00 0.27 N ATOM 451 CA ILE A 30 4.978 0.998 -3.546 1.00 0.25 C ATOM 452 C ILE A 30 4.456 -0.285 -4.192 1.00 0.29 C ATOM 453 O ILE A 30 3.622 -0.241 -5.070 1.00 0.31 O ATOM 454 CB ILE A 30 6.275 1.456 -4.218 1.00 0.26 C ATOM 455 CG1 ILE A 30 6.669 2.843 -3.693 1.00 0.24 C ATOM 456 CG2 ILE A 30 6.061 1.528 -5.734 1.00 0.33 C ATOM 457 CD1 ILE A 30 5.692 3.900 -4.219 1.00 0.26 C ATOM 0 H ILE A 30 6.303 0.783 -1.883 1.00 0.27 H new ATOM 0 HA ILE A 30 4.208 1.763 -3.646 1.00 0.25 H new ATOM 0 HB ILE A 30 7.070 0.746 -3.991 1.00 0.26 H new ATOM 0 HG12 ILE A 30 6.665 2.843 -2.603 1.00 0.24 H new ATOM 0 HG13 ILE A 30 7.684 3.085 -4.008 1.00 0.24 H new ATOM 0 HG21 ILE A 30 6.982 1.854 -6.216 1.00 0.33 H new ATOM 0 HG22 ILE A 30 5.784 0.543 -6.109 1.00 0.33 H new ATOM 0 HG23 ILE A 30 5.265 2.238 -5.956 1.00 0.33 H new ATOM 0 HD11 ILE A 30 5.979 4.881 -3.841 1.00 0.26 H new ATOM 0 HD12 ILE A 30 5.718 3.909 -5.309 1.00 0.26 H new ATOM 0 HD13 ILE A 30 4.683 3.663 -3.882 1.00 0.26 H new ATOM 469 N LEU A 31 4.932 -1.429 -3.744 1.00 0.34 N ATOM 470 CA LEU A 31 4.451 -2.726 -4.310 1.00 0.40 C ATOM 471 C LEU A 31 2.920 -2.746 -4.295 1.00 0.41 C ATOM 472 O LEU A 31 2.290 -3.141 -5.257 1.00 0.44 O ATOM 473 CB LEU A 31 5.041 -3.806 -3.384 1.00 0.47 C ATOM 474 CG LEU A 31 4.363 -5.168 -3.611 1.00 0.54 C ATOM 475 CD1 LEU A 31 3.013 -5.203 -2.885 1.00 0.56 C ATOM 476 CD2 LEU A 31 4.149 -5.408 -5.112 1.00 0.53 C ATOM 0 H LEU A 31 5.634 -1.515 -3.009 1.00 0.34 H new ATOM 0 HA LEU A 31 4.759 -2.886 -5.343 1.00 0.40 H new ATOM 0 HB2 LEU A 31 6.112 -3.896 -3.563 1.00 0.47 H new ATOM 0 HB3 LEU A 31 4.916 -3.504 -2.344 1.00 0.47 H new ATOM 0 HG LEU A 31 5.007 -5.953 -3.214 1.00 0.54 H new ATOM 0 HD11 LEU A 31 2.537 -6.170 -3.049 1.00 0.56 H new ATOM 0 HD12 LEU A 31 3.170 -5.052 -1.817 1.00 0.56 H new ATOM 0 HD13 LEU A 31 2.371 -4.412 -3.272 1.00 0.56 H new ATOM 0 HD21 LEU A 31 3.668 -6.375 -5.261 1.00 0.53 H new ATOM 0 HD22 LEU A 31 3.515 -4.621 -5.520 1.00 0.53 H new ATOM 0 HD23 LEU A 31 5.112 -5.399 -5.623 1.00 0.53 H new ATOM 488 N ALA A 32 2.324 -2.289 -3.221 1.00 0.41 N ATOM 489 CA ALA A 32 0.834 -2.240 -3.148 1.00 0.44 C ATOM 490 C ALA A 32 0.301 -1.475 -4.364 1.00 0.41 C ATOM 491 O ALA A 32 -0.695 -1.840 -4.960 1.00 0.48 O ATOM 492 CB ALA A 32 0.533 -1.477 -1.858 1.00 0.44 C ATOM 0 H ALA A 32 2.808 -1.947 -2.391 1.00 0.41 H new ATOM 0 HA ALA A 32 0.371 -3.227 -3.149 1.00 0.44 H new ATOM 0 HB1 ALA A 32 -0.546 -1.395 -1.727 1.00 0.44 H new ATOM 0 HB2 ALA A 32 0.962 -2.012 -1.011 1.00 0.44 H new ATOM 0 HB3 ALA A 32 0.968 -0.479 -1.915 1.00 0.44 H new ATOM 498 N VAL A 33 0.983 -0.417 -4.733 1.00 0.34 N ATOM 499 CA VAL A 33 0.562 0.397 -5.917 1.00 0.34 C ATOM 500 C VAL A 33 0.935 -0.301 -7.239 1.00 0.34 C ATOM 501 O VAL A 33 0.318 -0.068 -8.262 1.00 0.40 O ATOM 502 CB VAL A 33 1.327 1.717 -5.758 1.00 0.31 C ATOM 503 CG1 VAL A 33 1.418 2.455 -7.097 1.00 0.32 C ATOM 504 CG2 VAL A 33 0.592 2.601 -4.753 1.00 0.34 C ATOM 0 H VAL A 33 1.821 -0.080 -4.260 1.00 0.34 H new ATOM 0 HA VAL A 33 -0.518 0.541 -5.956 1.00 0.34 H new ATOM 0 HB VAL A 33 2.336 1.498 -5.408 1.00 0.31 H new ATOM 0 HG11 VAL A 33 1.964 3.388 -6.962 1.00 0.32 H new ATOM 0 HG12 VAL A 33 1.940 1.831 -7.822 1.00 0.32 H new ATOM 0 HG13 VAL A 33 0.414 2.672 -7.462 1.00 0.32 H new ATOM 0 HG21 VAL A 33 1.130 3.542 -4.634 1.00 0.34 H new ATOM 0 HG22 VAL A 33 -0.416 2.803 -5.115 1.00 0.34 H new ATOM 0 HG23 VAL A 33 0.537 2.091 -3.791 1.00 0.34 H new ATOM 514 N THR A 34 1.936 -1.146 -7.232 1.00 0.34 N ATOM 515 CA THR A 34 2.342 -1.843 -8.499 1.00 0.38 C ATOM 516 C THR A 34 1.460 -3.079 -8.750 1.00 0.47 C ATOM 517 O THR A 34 1.421 -3.596 -9.851 1.00 0.53 O ATOM 518 CB THR A 34 3.820 -2.249 -8.315 1.00 0.38 C ATOM 519 OG1 THR A 34 3.901 -3.512 -7.665 1.00 0.45 O ATOM 520 CG2 THR A 34 4.561 -1.201 -7.481 1.00 0.35 C ATOM 0 H THR A 34 2.490 -1.385 -6.409 1.00 0.34 H new ATOM 0 HA THR A 34 2.219 -1.192 -9.364 1.00 0.38 H new ATOM 0 HB THR A 34 4.284 -2.316 -9.299 1.00 0.38 H new ATOM 0 HG1 THR A 34 4.842 -3.763 -7.554 1.00 0.45 H new ATOM 0 HG21 THR A 34 5.602 -1.502 -7.360 1.00 0.35 H new ATOM 0 HG22 THR A 34 4.518 -0.237 -7.987 1.00 0.35 H new ATOM 0 HG23 THR A 34 4.091 -1.117 -6.501 1.00 0.35 H new ATOM 528 N GLY A 35 0.752 -3.551 -7.745 1.00 0.52 N ATOM 529 CA GLY A 35 -0.129 -4.746 -7.933 1.00 0.61 C ATOM 530 C GLY A 35 -1.126 -4.470 -9.063 1.00 0.65 C ATOM 531 O GLY A 35 -1.294 -5.272 -9.962 1.00 0.73 O ATOM 0 H GLY A 35 0.749 -3.157 -6.804 1.00 0.52 H new ATOM 0 HA2 GLY A 35 0.474 -5.622 -8.171 1.00 0.61 H new ATOM 0 HA3 GLY A 35 -0.662 -4.968 -7.009 1.00 0.61 H new ATOM 535 N ASN A 36 -1.775 -3.331 -9.028 1.00 0.66 N ATOM 536 CA ASN A 36 -2.751 -2.986 -10.106 1.00 0.76 C ATOM 537 C ASN A 36 -2.002 -2.578 -11.382 1.00 0.73 C ATOM 538 O ASN A 36 -2.435 -2.878 -12.477 1.00 0.85 O ATOM 539 CB ASN A 36 -3.563 -1.809 -9.555 1.00 0.81 C ATOM 540 CG ASN A 36 -4.750 -2.342 -8.747 1.00 0.93 C ATOM 541 OD1 ASN A 36 -5.769 -2.697 -9.307 1.00 1.10 O ATOM 542 ND2 ASN A 36 -4.662 -2.415 -7.446 1.00 1.19 N ATOM 0 H ASN A 36 -1.670 -2.626 -8.298 1.00 0.66 H new ATOM 0 HA ASN A 36 -3.392 -3.828 -10.368 1.00 0.76 H new ATOM 0 HB2 ASN A 36 -2.933 -1.182 -8.925 1.00 0.81 H new ATOM 0 HB3 ASN A 36 -3.918 -1.183 -10.374 1.00 0.81 H new ATOM 0 HD21 ASN A 36 -5.448 -2.770 -6.901 1.00 1.19 H new ATOM 0 HD22 ASN A 36 -3.808 -2.117 -6.975 1.00 1.19 H new ATOM 549 N MET A 37 -0.877 -1.905 -11.239 1.00 0.64 N ATOM 550 CA MET A 37 -0.071 -1.472 -12.428 1.00 0.67 C ATOM 551 C MET A 37 -0.849 -0.460 -13.279 1.00 0.71 C ATOM 552 O MET A 37 -1.788 -0.803 -13.972 1.00 1.07 O ATOM 553 CB MET A 37 0.213 -2.751 -13.222 1.00 0.82 C ATOM 554 CG MET A 37 1.593 -2.648 -13.865 1.00 0.96 C ATOM 555 SD MET A 37 2.014 -4.223 -14.649 1.00 1.88 S ATOM 556 CE MET A 37 3.809 -4.057 -14.506 1.00 2.50 C ATOM 0 H MET A 37 -0.482 -1.636 -10.338 1.00 0.64 H new ATOM 0 HA MET A 37 0.851 -0.974 -12.127 1.00 0.67 H new ATOM 0 HB2 MET A 37 0.169 -3.619 -12.564 1.00 0.82 H new ATOM 0 HB3 MET A 37 -0.549 -2.894 -13.989 1.00 0.82 H new ATOM 0 HG2 MET A 37 1.602 -1.848 -14.605 1.00 0.96 H new ATOM 0 HG3 MET A 37 2.339 -2.394 -13.112 1.00 0.96 H new ATOM 0 HE1 MET A 37 4.291 -4.935 -14.935 1.00 2.50 H new ATOM 0 HE2 MET A 37 4.136 -3.166 -15.042 1.00 2.50 H new ATOM 0 HE3 MET A 37 4.084 -3.970 -13.455 1.00 2.50 H new ATOM 566 N ASP A 38 -0.457 0.786 -13.228 1.00 0.64 N ATOM 567 CA ASP A 38 -1.164 1.833 -14.027 1.00 0.69 C ATOM 568 C ASP A 38 -0.217 2.458 -15.058 1.00 0.65 C ATOM 569 O ASP A 38 0.990 2.400 -14.919 1.00 0.61 O ATOM 570 CB ASP A 38 -1.608 2.878 -12.999 1.00 0.70 C ATOM 571 CG ASP A 38 -2.593 3.856 -13.647 1.00 0.85 C ATOM 572 OD1 ASP A 38 -3.749 3.494 -13.792 1.00 1.08 O ATOM 573 OD2 ASP A 38 -2.174 4.950 -13.988 1.00 0.92 O ATOM 0 H ASP A 38 0.324 1.125 -12.666 1.00 0.64 H new ATOM 0 HA ASP A 38 -2.005 1.424 -14.587 1.00 0.69 H new ATOM 0 HB2 ASP A 38 -2.077 2.387 -12.146 1.00 0.70 H new ATOM 0 HB3 ASP A 38 -0.741 3.419 -12.619 1.00 0.70 H new ATOM 578 N GLU A 39 -0.761 3.066 -16.087 1.00 0.72 N ATOM 579 CA GLU A 39 0.102 3.713 -17.128 1.00 0.72 C ATOM 580 C GLU A 39 0.930 4.832 -16.491 1.00 0.62 C ATOM 581 O GLU A 39 2.105 4.981 -16.768 1.00 0.64 O ATOM 582 CB GLU A 39 -0.866 4.299 -18.159 1.00 0.82 C ATOM 583 CG GLU A 39 -1.316 3.202 -19.130 1.00 0.96 C ATOM 584 CD GLU A 39 -2.641 2.604 -18.649 1.00 1.23 C ATOM 585 OE1 GLU A 39 -3.674 3.169 -18.970 1.00 1.48 O ATOM 586 OE2 GLU A 39 -2.600 1.593 -17.967 1.00 1.57 O ATOM 0 H GLU A 39 -1.765 3.142 -16.251 1.00 0.72 H new ATOM 0 HA GLU A 39 0.795 3.005 -17.582 1.00 0.72 H new ATOM 0 HB2 GLU A 39 -1.732 4.729 -17.655 1.00 0.82 H new ATOM 0 HB3 GLU A 39 -0.382 5.107 -18.708 1.00 0.82 H new ATOM 0 HG2 GLU A 39 -1.434 3.615 -20.132 1.00 0.96 H new ATOM 0 HG3 GLU A 39 -0.556 2.424 -19.193 1.00 0.96 H new ATOM 593 N GLU A 40 0.322 5.609 -15.627 1.00 0.57 N ATOM 594 CA GLU A 40 1.063 6.715 -14.951 1.00 0.53 C ATOM 595 C GLU A 40 2.002 6.139 -13.880 1.00 0.46 C ATOM 596 O GLU A 40 2.989 6.751 -13.518 1.00 0.48 O ATOM 597 CB GLU A 40 -0.013 7.592 -14.302 1.00 0.59 C ATOM 598 CG GLU A 40 -0.763 8.381 -15.381 1.00 0.74 C ATOM 599 CD GLU A 40 -2.100 7.697 -15.686 1.00 1.01 C ATOM 600 OE1 GLU A 40 -3.035 7.903 -14.930 1.00 1.17 O ATOM 601 OE2 GLU A 40 -2.164 6.977 -16.669 1.00 1.36 O ATOM 0 H GLU A 40 -0.659 5.523 -15.361 1.00 0.57 H new ATOM 0 HA GLU A 40 1.677 7.283 -15.649 1.00 0.53 H new ATOM 0 HB2 GLU A 40 -0.712 6.971 -13.742 1.00 0.59 H new ATOM 0 HB3 GLU A 40 0.445 8.278 -13.590 1.00 0.59 H new ATOM 0 HG2 GLU A 40 -0.935 9.403 -15.044 1.00 0.74 H new ATOM 0 HG3 GLU A 40 -0.159 8.441 -16.287 1.00 0.74 H new ATOM 608 N HIS A 41 1.699 4.962 -13.376 1.00 0.43 N ATOM 609 CA HIS A 41 2.565 4.332 -12.332 1.00 0.38 C ATOM 610 C HIS A 41 3.952 3.986 -12.906 1.00 0.36 C ATOM 611 O HIS A 41 4.923 3.919 -12.177 1.00 0.36 O ATOM 612 CB HIS A 41 1.814 3.062 -11.905 1.00 0.41 C ATOM 613 CG HIS A 41 2.703 2.217 -11.029 1.00 0.37 C ATOM 614 ND1 HIS A 41 3.178 2.667 -9.807 1.00 0.35 N ATOM 615 CD2 HIS A 41 3.224 0.958 -11.193 1.00 0.46 C ATOM 616 CE1 HIS A 41 3.951 1.696 -9.289 1.00 0.37 C ATOM 617 NE2 HIS A 41 4.013 0.631 -10.093 1.00 0.43 N ATOM 0 H HIS A 41 0.884 4.411 -13.647 1.00 0.43 H new ATOM 0 HA HIS A 41 2.743 5.001 -11.490 1.00 0.38 H new ATOM 0 HB2 HIS A 41 0.905 3.329 -11.367 1.00 0.41 H new ATOM 0 HB3 HIS A 41 1.509 2.495 -12.785 1.00 0.41 H new ATOM 0 HD1 HIS A 41 2.978 3.571 -9.378 1.00 0.35 H new ATOM 0 HD2 HIS A 41 3.049 0.318 -12.045 1.00 0.46 H new ATOM 0 HE1 HIS A 41 4.460 1.768 -8.339 1.00 0.37 H new ATOM 625 N ARG A 42 4.054 3.767 -14.200 1.00 0.40 N ATOM 626 CA ARG A 42 5.385 3.431 -14.805 1.00 0.42 C ATOM 627 C ARG A 42 6.388 4.559 -14.531 1.00 0.38 C ATOM 628 O ARG A 42 7.375 4.364 -13.845 1.00 0.41 O ATOM 629 CB ARG A 42 5.131 3.290 -16.309 1.00 0.50 C ATOM 630 CG ARG A 42 4.724 1.851 -16.630 1.00 0.71 C ATOM 631 CD ARG A 42 3.277 1.835 -17.128 1.00 1.05 C ATOM 632 NE ARG A 42 3.012 0.424 -17.524 1.00 0.91 N ATOM 633 CZ ARG A 42 1.796 0.052 -17.823 1.00 1.09 C ATOM 634 NH1 ARG A 42 1.372 0.143 -19.058 1.00 1.45 N ATOM 635 NH2 ARG A 42 1.003 -0.403 -16.886 1.00 1.50 N ATOM 0 H ARG A 42 3.276 3.806 -14.859 1.00 0.40 H new ATOM 0 HA ARG A 42 5.805 2.518 -14.384 1.00 0.42 H new ATOM 0 HB2 ARG A 42 4.346 3.979 -16.621 1.00 0.50 H new ATOM 0 HB3 ARG A 42 6.029 3.557 -16.866 1.00 0.50 H new ATOM 0 HG2 ARG A 42 5.387 1.434 -17.388 1.00 0.71 H new ATOM 0 HG3 ARG A 42 4.822 1.226 -15.742 1.00 0.71 H new ATOM 0 HD2 ARG A 42 2.589 2.160 -16.348 1.00 1.05 H new ATOM 0 HD3 ARG A 42 3.144 2.512 -17.972 1.00 1.05 H new ATOM 0 HE ARG A 42 3.777 -0.249 -17.562 1.00 0.91 H new ATOM 0 HH11 ARG A 42 1.991 0.504 -19.784 1.00 1.45 H new ATOM 0 HH12 ARG A 42 0.423 -0.147 -19.294 1.00 1.45 H new ATOM 0 HH21 ARG A 42 1.335 -0.467 -15.924 1.00 1.50 H new ATOM 0 HH22 ARG A 42 0.053 -0.694 -17.118 1.00 1.50 H new ATOM 649 N THR A 43 6.134 5.740 -15.045 1.00 0.37 N ATOM 650 CA THR A 43 7.067 6.885 -14.795 1.00 0.37 C ATOM 651 C THR A 43 7.048 7.252 -13.302 1.00 0.32 C ATOM 652 O THR A 43 8.040 7.698 -12.751 1.00 0.35 O ATOM 653 CB THR A 43 6.547 8.045 -15.663 1.00 0.42 C ATOM 654 OG1 THR A 43 7.503 9.099 -15.666 1.00 0.50 O ATOM 655 CG2 THR A 43 5.212 8.567 -15.119 1.00 0.45 C ATOM 0 H THR A 43 5.324 5.960 -15.625 1.00 0.37 H new ATOM 0 HA THR A 43 8.099 6.643 -15.050 1.00 0.37 H new ATOM 0 HB THR A 43 6.393 7.682 -16.679 1.00 0.42 H new ATOM 0 HG1 THR A 43 7.174 9.838 -16.220 1.00 0.50 H new ATOM 0 HG21 THR A 43 4.860 9.387 -15.745 1.00 0.45 H new ATOM 0 HG22 THR A 43 4.477 7.763 -15.126 1.00 0.45 H new ATOM 0 HG23 THR A 43 5.349 8.923 -14.098 1.00 0.45 H new ATOM 663 N TRP A 44 5.927 7.048 -12.643 1.00 0.30 N ATOM 664 CA TRP A 44 5.839 7.362 -11.186 1.00 0.28 C ATOM 665 C TRP A 44 6.846 6.502 -10.416 1.00 0.27 C ATOM 666 O TRP A 44 7.630 7.013 -9.641 1.00 0.30 O ATOM 667 CB TRP A 44 4.391 7.023 -10.787 1.00 0.30 C ATOM 668 CG TRP A 44 4.300 6.759 -9.312 1.00 0.29 C ATOM 669 CD1 TRP A 44 4.539 5.563 -8.726 1.00 0.36 C ATOM 670 CD2 TRP A 44 3.948 7.678 -8.235 1.00 0.27 C ATOM 671 NE1 TRP A 44 4.361 5.689 -7.361 1.00 0.37 N ATOM 672 CE2 TRP A 44 3.994 6.972 -7.009 1.00 0.32 C ATOM 673 CE3 TRP A 44 3.597 9.039 -8.202 1.00 0.27 C ATOM 674 CZ2 TRP A 44 3.704 7.593 -5.795 1.00 0.34 C ATOM 675 CZ3 TRP A 44 3.303 9.668 -6.980 1.00 0.31 C ATOM 676 CH2 TRP A 44 3.356 8.946 -5.780 1.00 0.34 C ATOM 0 H TRP A 44 5.072 6.677 -13.056 1.00 0.30 H new ATOM 0 HA TRP A 44 6.074 8.402 -10.961 1.00 0.28 H new ATOM 0 HB2 TRP A 44 3.731 7.848 -11.056 1.00 0.30 H new ATOM 0 HB3 TRP A 44 4.050 6.148 -11.341 1.00 0.30 H new ATOM 0 HD1 TRP A 44 4.823 4.657 -9.241 1.00 0.36 H new ATOM 0 HE1 TRP A 44 4.486 4.927 -6.695 1.00 0.37 H new ATOM 0 HE3 TRP A 44 3.553 9.604 -9.121 1.00 0.27 H new ATOM 0 HZ2 TRP A 44 3.748 7.032 -4.873 1.00 0.34 H new ATOM 0 HZ3 TRP A 44 3.035 10.714 -6.966 1.00 0.31 H new ATOM 0 HH2 TRP A 44 3.128 9.435 -4.844 1.00 0.34 H new ATOM 687 N PHE A 45 6.838 5.203 -10.622 1.00 0.27 N ATOM 688 CA PHE A 45 7.806 4.338 -9.885 1.00 0.28 C ATOM 689 C PHE A 45 9.240 4.623 -10.329 1.00 0.29 C ATOM 690 O PHE A 45 10.158 4.342 -9.608 1.00 0.33 O ATOM 691 CB PHE A 45 7.433 2.880 -10.181 1.00 0.31 C ATOM 692 CG PHE A 45 7.867 1.992 -9.019 1.00 0.30 C ATOM 693 CD1 PHE A 45 8.612 2.522 -7.946 1.00 0.30 C ATOM 694 CD2 PHE A 45 7.511 0.638 -9.007 1.00 0.34 C ATOM 695 CE1 PHE A 45 8.990 1.702 -6.878 1.00 0.33 C ATOM 696 CE2 PHE A 45 7.895 -0.181 -7.937 1.00 0.37 C ATOM 697 CZ PHE A 45 8.632 0.351 -6.873 1.00 0.36 C ATOM 0 H PHE A 45 6.210 4.714 -11.260 1.00 0.27 H new ATOM 0 HA PHE A 45 7.755 4.540 -8.815 1.00 0.28 H new ATOM 0 HB2 PHE A 45 6.357 2.794 -10.335 1.00 0.31 H new ATOM 0 HB3 PHE A 45 7.914 2.551 -11.102 1.00 0.31 H new ATOM 0 HD1 PHE A 45 8.892 3.565 -7.949 1.00 0.30 H new ATOM 0 HD2 PHE A 45 6.939 0.224 -9.824 1.00 0.34 H new ATOM 0 HE1 PHE A 45 9.559 2.113 -6.057 1.00 0.33 H new ATOM 0 HE2 PHE A 45 7.621 -1.226 -7.933 1.00 0.37 H new ATOM 0 HZ PHE A 45 8.924 -0.282 -6.048 1.00 0.36 H new ATOM 707 N CYS A 46 9.456 5.191 -11.489 1.00 0.32 N ATOM 708 CA CYS A 46 10.865 5.492 -11.897 1.00 0.36 C ATOM 709 C CYS A 46 11.504 6.380 -10.817 1.00 0.35 C ATOM 710 O CYS A 46 12.515 6.034 -10.218 1.00 0.38 O ATOM 711 CB CYS A 46 10.758 6.236 -13.233 1.00 0.40 C ATOM 712 SG CYS A 46 12.185 5.825 -14.268 1.00 0.79 S ATOM 0 H CYS A 46 8.735 5.455 -12.160 1.00 0.32 H new ATOM 0 HA CYS A 46 11.481 4.599 -12.004 1.00 0.36 H new ATOM 0 HB2 CYS A 46 9.834 5.960 -13.742 1.00 0.40 H new ATOM 0 HB3 CYS A 46 10.718 7.312 -13.060 1.00 0.40 H new ATOM 0 HG CYS A 46 12.094 6.454 -15.402 1.00 0.79 H new ATOM 718 N ALA A 47 10.887 7.505 -10.538 1.00 0.34 N ATOM 719 CA ALA A 47 11.412 8.417 -9.476 1.00 0.36 C ATOM 720 C ALA A 47 11.103 7.846 -8.081 1.00 0.33 C ATOM 721 O ALA A 47 11.779 8.154 -7.118 1.00 0.35 O ATOM 722 CB ALA A 47 10.675 9.741 -9.686 1.00 0.39 C ATOM 0 H ALA A 47 10.039 7.830 -11.003 1.00 0.34 H new ATOM 0 HA ALA A 47 12.494 8.538 -9.538 1.00 0.36 H new ATOM 0 HB1 ALA A 47 11.007 10.465 -8.942 1.00 0.39 H new ATOM 0 HB2 ALA A 47 10.890 10.123 -10.684 1.00 0.39 H new ATOM 0 HB3 ALA A 47 9.602 9.581 -9.582 1.00 0.39 H new ATOM 728 N ARG A 48 10.092 7.009 -7.968 1.00 0.29 N ATOM 729 CA ARG A 48 9.748 6.412 -6.638 1.00 0.27 C ATOM 730 C ARG A 48 10.549 5.118 -6.406 1.00 0.28 C ATOM 731 O ARG A 48 10.598 4.599 -5.308 1.00 0.31 O ATOM 732 CB ARG A 48 8.246 6.112 -6.702 1.00 0.27 C ATOM 733 CG ARG A 48 7.460 7.276 -6.088 1.00 0.30 C ATOM 734 CD ARG A 48 7.310 8.397 -7.120 1.00 0.43 C ATOM 735 NE ARG A 48 6.590 9.494 -6.408 1.00 0.47 N ATOM 736 CZ ARG A 48 6.585 10.709 -6.901 1.00 0.58 C ATOM 737 NH1 ARG A 48 6.587 10.895 -8.199 1.00 0.86 N ATOM 738 NH2 ARG A 48 6.570 11.739 -6.094 1.00 0.81 N ATOM 0 H ARG A 48 9.493 6.716 -8.740 1.00 0.29 H new ATOM 0 HA ARG A 48 9.991 7.085 -5.816 1.00 0.27 H new ATOM 0 HB2 ARG A 48 7.940 5.959 -7.737 1.00 0.27 H new ATOM 0 HB3 ARG A 48 8.026 5.189 -6.165 1.00 0.27 H new ATOM 0 HG2 ARG A 48 6.478 6.933 -5.763 1.00 0.30 H new ATOM 0 HG3 ARG A 48 7.976 7.649 -5.203 1.00 0.30 H new ATOM 0 HD2 ARG A 48 8.282 8.733 -7.480 1.00 0.43 H new ATOM 0 HD3 ARG A 48 6.748 8.058 -7.990 1.00 0.43 H new ATOM 0 HE ARG A 48 6.100 9.298 -5.535 1.00 0.47 H new ATOM 0 HH11 ARG A 48 6.592 10.093 -8.829 1.00 0.86 H new ATOM 0 HH12 ARG A 48 6.583 11.842 -8.579 1.00 0.86 H new ATOM 0 HH21 ARG A 48 6.562 11.596 -5.084 1.00 0.81 H new ATOM 0 HH22 ARG A 48 6.566 12.685 -6.475 1.00 0.81 H new ATOM 752 N TYR A 49 11.188 4.609 -7.431 1.00 0.30 N ATOM 753 CA TYR A 49 12.006 3.369 -7.287 1.00 0.33 C ATOM 754 C TYR A 49 13.251 3.721 -6.499 1.00 0.34 C ATOM 755 O TYR A 49 13.549 3.145 -5.471 1.00 0.38 O ATOM 756 CB TYR A 49 12.412 2.986 -8.714 1.00 0.36 C ATOM 757 CG TYR A 49 11.688 1.739 -9.168 1.00 0.38 C ATOM 758 CD1 TYR A 49 11.720 0.583 -8.380 1.00 0.41 C ATOM 759 CD2 TYR A 49 11.002 1.734 -10.389 1.00 0.42 C ATOM 760 CE1 TYR A 49 11.064 -0.576 -8.809 1.00 0.45 C ATOM 761 CE2 TYR A 49 10.348 0.574 -10.820 1.00 0.46 C ATOM 762 CZ TYR A 49 10.378 -0.581 -10.030 1.00 0.48 C ATOM 763 OH TYR A 49 9.734 -1.725 -10.455 1.00 0.54 O ATOM 0 H TYR A 49 11.176 5.006 -8.371 1.00 0.30 H new ATOM 0 HA TYR A 49 11.472 2.563 -6.784 1.00 0.33 H new ATOM 0 HB2 TYR A 49 12.187 3.809 -9.393 1.00 0.36 H new ATOM 0 HB3 TYR A 49 13.489 2.822 -8.758 1.00 0.36 H new ATOM 0 HD1 TYR A 49 12.252 0.585 -7.440 1.00 0.41 H new ATOM 0 HD2 TYR A 49 10.978 2.625 -10.998 1.00 0.42 H new ATOM 0 HE1 TYR A 49 11.087 -1.467 -8.199 1.00 0.45 H new ATOM 0 HE2 TYR A 49 9.820 0.570 -11.762 1.00 0.46 H new ATOM 0 HH TYR A 49 9.307 -1.557 -11.321 1.00 0.54 H new ATOM 773 N ALA A 50 13.966 4.695 -6.993 1.00 0.35 N ATOM 774 CA ALA A 50 15.203 5.158 -6.314 1.00 0.38 C ATOM 775 C ALA A 50 14.855 5.761 -4.957 1.00 0.35 C ATOM 776 O ALA A 50 15.499 5.489 -3.962 1.00 0.37 O ATOM 777 CB ALA A 50 15.735 6.231 -7.238 1.00 0.42 C ATOM 0 H ALA A 50 13.739 5.195 -7.852 1.00 0.35 H new ATOM 0 HA ALA A 50 15.920 4.357 -6.134 1.00 0.38 H new ATOM 0 HB1 ALA A 50 16.656 6.643 -6.825 1.00 0.42 H new ATOM 0 HB2 ALA A 50 15.938 5.799 -8.218 1.00 0.42 H new ATOM 0 HB3 ALA A 50 14.995 7.025 -7.337 1.00 0.42 H new ATOM 783 N TRP A 51 13.829 6.575 -4.917 1.00 0.34 N ATOM 784 CA TRP A 51 13.409 7.199 -3.633 1.00 0.32 C ATOM 785 C TRP A 51 13.150 6.097 -2.605 1.00 0.29 C ATOM 786 O TRP A 51 13.769 6.063 -1.566 1.00 0.31 O ATOM 787 CB TRP A 51 12.128 7.970 -3.978 1.00 0.31 C ATOM 788 CG TRP A 51 11.212 8.043 -2.787 1.00 0.29 C ATOM 789 CD1 TRP A 51 11.452 8.734 -1.648 1.00 0.33 C ATOM 790 CD2 TRP A 51 9.916 7.403 -2.608 1.00 0.27 C ATOM 791 NE1 TRP A 51 10.384 8.554 -0.782 1.00 0.31 N ATOM 792 CE2 TRP A 51 9.408 7.744 -1.334 1.00 0.26 C ATOM 793 CE3 TRP A 51 9.140 6.568 -3.425 1.00 0.31 C ATOM 794 CZ2 TRP A 51 8.168 7.268 -0.891 1.00 0.26 C ATOM 795 CZ3 TRP A 51 7.899 6.091 -2.986 1.00 0.34 C ATOM 796 CH2 TRP A 51 7.414 6.439 -1.723 1.00 0.30 C ATOM 0 H TRP A 51 13.264 6.833 -5.726 1.00 0.34 H new ATOM 0 HA TRP A 51 14.159 7.861 -3.201 1.00 0.32 H new ATOM 0 HB2 TRP A 51 12.382 8.977 -4.309 1.00 0.31 H new ATOM 0 HB3 TRP A 51 11.616 7.481 -4.807 1.00 0.31 H new ATOM 0 HD1 TRP A 51 12.331 9.328 -1.447 1.00 0.33 H new ATOM 0 HE1 TRP A 51 10.325 8.968 0.148 1.00 0.31 H new ATOM 0 HE3 TRP A 51 9.504 6.290 -4.403 1.00 0.31 H new ATOM 0 HZ2 TRP A 51 7.798 7.540 0.086 1.00 0.26 H new ATOM 0 HZ3 TRP A 51 7.313 5.450 -3.628 1.00 0.34 H new ATOM 0 HH2 TRP A 51 6.456 6.067 -1.391 1.00 0.30 H new ATOM 807 N TYR A 52 12.255 5.187 -2.905 1.00 0.27 N ATOM 808 CA TYR A 52 11.966 4.071 -1.955 1.00 0.26 C ATOM 809 C TYR A 52 13.242 3.271 -1.664 1.00 0.29 C ATOM 810 O TYR A 52 13.443 2.790 -0.568 1.00 0.33 O ATOM 811 CB TYR A 52 10.938 3.188 -2.669 1.00 0.28 C ATOM 812 CG TYR A 52 10.626 1.991 -1.804 1.00 0.28 C ATOM 813 CD1 TYR A 52 9.732 2.120 -0.738 1.00 0.33 C ATOM 814 CD2 TYR A 52 11.241 0.759 -2.061 1.00 0.38 C ATOM 815 CE1 TYR A 52 9.447 1.018 0.073 1.00 0.37 C ATOM 816 CE2 TYR A 52 10.956 -0.345 -1.248 1.00 0.41 C ATOM 817 CZ TYR A 52 10.058 -0.215 -0.181 1.00 0.36 C ATOM 818 OH TYR A 52 9.778 -1.302 0.623 1.00 0.42 O ATOM 0 H TYR A 52 11.712 5.170 -3.768 1.00 0.27 H new ATOM 0 HA TYR A 52 11.595 4.439 -0.999 1.00 0.26 H new ATOM 0 HB2 TYR A 52 10.029 3.755 -2.867 1.00 0.28 H new ATOM 0 HB3 TYR A 52 11.328 2.863 -3.634 1.00 0.28 H new ATOM 0 HD1 TYR A 52 9.261 3.072 -0.541 1.00 0.33 H new ATOM 0 HD2 TYR A 52 11.933 0.661 -2.884 1.00 0.38 H new ATOM 0 HE1 TYR A 52 8.755 1.118 0.896 1.00 0.37 H new ATOM 0 HE2 TYR A 52 11.428 -1.296 -1.444 1.00 0.41 H new ATOM 0 HH TYR A 52 8.927 -1.155 1.087 1.00 0.42 H new ATOM 828 N CYS A 53 14.098 3.124 -2.642 1.00 0.32 N ATOM 829 CA CYS A 53 15.357 2.350 -2.435 1.00 0.36 C ATOM 830 C CYS A 53 16.247 3.016 -1.373 1.00 0.37 C ATOM 831 O CYS A 53 16.793 2.348 -0.517 1.00 0.40 O ATOM 832 CB CYS A 53 16.040 2.350 -3.804 1.00 0.40 C ATOM 833 SG CYS A 53 17.671 1.574 -3.675 1.00 0.50 S ATOM 0 H CYS A 53 13.978 3.509 -3.579 1.00 0.32 H new ATOM 0 HA CYS A 53 15.164 1.341 -2.072 1.00 0.36 H new ATOM 0 HB2 CYS A 53 15.427 1.811 -4.527 1.00 0.40 H new ATOM 0 HB3 CYS A 53 16.141 3.372 -4.170 1.00 0.40 H new ATOM 0 HG CYS A 53 18.246 1.575 -4.841 1.00 0.50 H new ATOM 839 N GLN A 54 16.407 4.318 -1.425 1.00 0.37 N ATOM 840 CA GLN A 54 17.281 5.003 -0.415 1.00 0.40 C ATOM 841 C GLN A 54 16.532 5.288 0.904 1.00 0.38 C ATOM 842 O GLN A 54 17.124 5.258 1.968 1.00 0.40 O ATOM 843 CB GLN A 54 17.740 6.304 -1.091 1.00 0.43 C ATOM 844 CG GLN A 54 16.590 7.318 -1.156 1.00 0.42 C ATOM 845 CD GLN A 54 16.637 8.242 0.067 1.00 0.48 C ATOM 846 OE1 GLN A 54 15.619 8.519 0.669 1.00 0.54 O ATOM 847 NE2 GLN A 54 17.780 8.738 0.460 1.00 0.57 N ATOM 0 H GLN A 54 15.975 4.932 -2.116 1.00 0.37 H new ATOM 0 HA GLN A 54 18.124 4.372 -0.132 1.00 0.40 H new ATOM 0 HB2 GLN A 54 18.577 6.731 -0.538 1.00 0.43 H new ATOM 0 HB3 GLN A 54 18.099 6.089 -2.097 1.00 0.43 H new ATOM 0 HG2 GLN A 54 16.664 7.907 -2.070 1.00 0.42 H new ATOM 0 HG3 GLN A 54 15.634 6.795 -1.191 1.00 0.42 H new ATOM 0 HE21 GLN A 54 18.636 8.507 -0.044 1.00 0.57 H new ATOM 0 HE22 GLN A 54 17.816 9.356 1.271 1.00 0.57 H new ATOM 856 N GLN A 55 15.250 5.572 0.856 1.00 0.35 N ATOM 857 CA GLN A 55 14.507 5.869 2.129 1.00 0.35 C ATOM 858 C GLN A 55 14.139 4.582 2.882 1.00 0.35 C ATOM 859 O GLN A 55 14.175 4.554 4.095 1.00 0.38 O ATOM 860 CB GLN A 55 13.240 6.648 1.735 1.00 0.33 C ATOM 861 CG GLN A 55 12.426 5.875 0.694 1.00 0.31 C ATOM 862 CD GLN A 55 11.217 5.216 1.357 1.00 0.32 C ATOM 863 OE1 GLN A 55 11.281 4.800 2.496 1.00 0.41 O ATOM 864 NE2 GLN A 55 10.106 5.098 0.684 1.00 0.31 N ATOM 0 H GLN A 55 14.691 5.611 0.004 1.00 0.35 H new ATOM 0 HA GLN A 55 15.134 6.452 2.804 1.00 0.35 H new ATOM 0 HB2 GLN A 55 12.629 6.828 2.620 1.00 0.33 H new ATOM 0 HB3 GLN A 55 13.517 7.623 1.335 1.00 0.33 H new ATOM 0 HG2 GLN A 55 12.095 6.550 -0.095 1.00 0.31 H new ATOM 0 HG3 GLN A 55 13.051 5.116 0.223 1.00 0.31 H new ATOM 0 HE21 GLN A 55 10.050 5.447 -0.273 1.00 0.31 H new ATOM 0 HE22 GLN A 55 9.293 4.657 1.115 1.00 0.31 H new ATOM 873 N MET A 56 13.784 3.522 2.190 1.00 0.34 N ATOM 874 CA MET A 56 13.416 2.259 2.909 1.00 0.35 C ATOM 875 C MET A 56 14.665 1.594 3.489 1.00 0.37 C ATOM 876 O MET A 56 14.650 1.121 4.609 1.00 0.40 O ATOM 877 CB MET A 56 12.760 1.354 1.876 1.00 0.36 C ATOM 878 CG MET A 56 11.677 0.517 2.561 1.00 0.38 C ATOM 879 SD MET A 56 12.362 -1.092 3.025 1.00 0.71 S ATOM 880 CE MET A 56 11.358 -1.345 4.509 1.00 1.14 C ATOM 0 H MET A 56 13.734 3.477 1.172 1.00 0.34 H new ATOM 0 HA MET A 56 12.741 2.459 3.742 1.00 0.35 H new ATOM 0 HB2 MET A 56 12.324 1.951 1.075 1.00 0.36 H new ATOM 0 HB3 MET A 56 13.505 0.703 1.418 1.00 0.36 H new ATOM 0 HG2 MET A 56 11.307 1.035 3.445 1.00 0.38 H new ATOM 0 HG3 MET A 56 10.828 0.383 1.891 1.00 0.38 H new ATOM 0 HE1 MET A 56 11.645 -2.282 4.987 1.00 1.14 H new ATOM 0 HE2 MET A 56 11.519 -0.520 5.202 1.00 1.14 H new ATOM 0 HE3 MET A 56 10.304 -1.386 4.233 1.00 1.14 H new ATOM 890 N MET A 57 15.755 1.567 2.751 1.00 0.39 N ATOM 891 CA MET A 57 17.003 0.949 3.299 1.00 0.44 C ATOM 892 C MET A 57 17.450 1.733 4.542 1.00 0.44 C ATOM 893 O MET A 57 18.041 1.184 5.453 1.00 0.49 O ATOM 894 CB MET A 57 18.048 1.022 2.172 1.00 0.49 C ATOM 895 CG MET A 57 18.492 2.471 1.935 1.00 0.48 C ATOM 896 SD MET A 57 19.955 2.830 2.939 1.00 0.66 S ATOM 897 CE MET A 57 20.891 3.714 1.668 1.00 1.26 C ATOM 0 H MET A 57 15.831 1.942 1.805 1.00 0.39 H new ATOM 0 HA MET A 57 16.858 -0.086 3.608 1.00 0.44 H new ATOM 0 HB2 MET A 57 18.912 0.410 2.431 1.00 0.49 H new ATOM 0 HB3 MET A 57 17.629 0.610 1.254 1.00 0.49 H new ATOM 0 HG2 MET A 57 18.716 2.625 0.880 1.00 0.48 H new ATOM 0 HG3 MET A 57 17.684 3.156 2.193 1.00 0.48 H new ATOM 0 HE1 MET A 57 21.849 4.034 2.078 1.00 1.26 H new ATOM 0 HE2 MET A 57 21.062 3.054 0.817 1.00 1.26 H new ATOM 0 HE3 MET A 57 20.326 4.587 1.342 1.00 1.26 H new ATOM 907 N GLN A 58 17.138 3.011 4.594 1.00 0.42 N ATOM 908 CA GLN A 58 17.505 3.836 5.786 1.00 0.46 C ATOM 909 C GLN A 58 16.338 3.860 6.793 1.00 0.44 C ATOM 910 O GLN A 58 16.480 4.329 7.907 1.00 0.48 O ATOM 911 CB GLN A 58 17.760 5.239 5.231 1.00 0.52 C ATOM 912 CG GLN A 58 19.074 5.787 5.790 1.00 0.99 C ATOM 913 CD GLN A 58 18.971 7.306 5.932 1.00 1.34 C ATOM 914 OE1 GLN A 58 18.847 7.817 7.028 1.00 1.81 O ATOM 915 NE2 GLN A 58 19.014 8.057 4.863 1.00 1.58 N ATOM 0 H GLN A 58 16.644 3.515 3.858 1.00 0.42 H new ATOM 0 HA GLN A 58 18.374 3.440 6.312 1.00 0.46 H new ATOM 0 HB2 GLN A 58 17.803 5.207 4.142 1.00 0.52 H new ATOM 0 HB3 GLN A 58 16.936 5.901 5.498 1.00 0.52 H new ATOM 0 HG2 GLN A 58 19.287 5.334 6.758 1.00 0.99 H new ATOM 0 HG3 GLN A 58 19.900 5.528 5.128 1.00 0.99 H new ATOM 0 HE21 GLN A 58 19.118 7.629 3.943 1.00 1.58 H new ATOM 0 HE22 GLN A 58 18.944 9.071 4.949 1.00 1.58 H new ATOM 924 N ALA A 59 15.188 3.352 6.403 1.00 0.43 N ATOM 925 CA ALA A 59 14.001 3.331 7.313 1.00 0.44 C ATOM 926 C ALA A 59 13.907 1.981 8.035 1.00 0.43 C ATOM 927 O ALA A 59 13.388 1.892 9.132 1.00 0.54 O ATOM 928 CB ALA A 59 12.797 3.514 6.385 1.00 0.46 C ATOM 0 H ALA A 59 15.024 2.947 5.481 1.00 0.43 H new ATOM 0 HA ALA A 59 14.057 4.102 8.081 1.00 0.44 H new ATOM 0 HB1 ALA A 59 11.880 3.510 6.974 1.00 0.46 H new ATOM 0 HB2 ALA A 59 12.886 4.464 5.857 1.00 0.46 H new ATOM 0 HB3 ALA A 59 12.767 2.699 5.662 1.00 0.46 H new ATOM 934 N ARG A 60 14.399 0.932 7.418 1.00 0.42 N ATOM 935 CA ARG A 60 14.343 -0.425 8.043 1.00 0.45 C ATOM 936 C ARG A 60 15.104 -0.438 9.377 1.00 0.46 C ATOM 937 O ARG A 60 16.321 -0.454 9.412 1.00 0.53 O ATOM 938 CB ARG A 60 15.010 -1.350 7.020 1.00 0.48 C ATOM 939 CG ARG A 60 14.988 -2.796 7.529 1.00 0.55 C ATOM 940 CD ARG A 60 13.823 -3.553 6.879 1.00 0.74 C ATOM 941 NE ARG A 60 12.643 -3.271 7.746 1.00 0.86 N ATOM 942 CZ ARG A 60 12.302 -4.118 8.680 1.00 1.10 C ATOM 943 NH1 ARG A 60 11.573 -5.161 8.382 1.00 1.17 N ATOM 944 NH2 ARG A 60 12.691 -3.921 9.912 1.00 1.72 N ATOM 0 H ARG A 60 14.841 0.961 6.499 1.00 0.42 H new ATOM 0 HA ARG A 60 13.324 -0.736 8.272 1.00 0.45 H new ATOM 0 HB2 ARG A 60 14.490 -1.284 6.064 1.00 0.48 H new ATOM 0 HB3 ARG A 60 16.038 -1.032 6.846 1.00 0.48 H new ATOM 0 HG2 ARG A 60 15.931 -3.289 7.294 1.00 0.55 H new ATOM 0 HG3 ARG A 60 14.883 -2.809 8.614 1.00 0.55 H new ATOM 0 HD2 ARG A 60 13.652 -3.212 5.858 1.00 0.74 H new ATOM 0 HD3 ARG A 60 14.028 -4.622 6.828 1.00 0.74 H new ATOM 0 HE ARG A 60 12.102 -2.417 7.610 1.00 0.86 H new ATOM 0 HH11 ARG A 60 11.270 -5.314 7.420 1.00 1.17 H new ATOM 0 HH12 ARG A 60 11.307 -5.822 9.111 1.00 1.17 H new ATOM 0 HH21 ARG A 60 13.260 -3.107 10.143 1.00 1.72 H new ATOM 0 HH22 ARG A 60 12.425 -4.582 10.642 1.00 1.72 H new ATOM 958 N GLU A 61 14.384 -0.434 10.470 1.00 0.47 N ATOM 959 CA GLU A 61 15.034 -0.449 11.816 1.00 0.52 C ATOM 960 C GLU A 61 14.027 -0.940 12.862 1.00 0.59 C ATOM 961 O GLU A 61 14.244 -1.938 13.524 1.00 0.74 O ATOM 962 CB GLU A 61 15.436 1.005 12.086 1.00 0.50 C ATOM 963 CG GLU A 61 16.412 1.062 13.267 1.00 0.58 C ATOM 964 CD GLU A 61 15.642 1.352 14.559 1.00 0.77 C ATOM 965 OE1 GLU A 61 15.313 2.505 14.784 1.00 0.96 O ATOM 966 OE2 GLU A 61 15.396 0.415 15.302 1.00 1.02 O ATOM 0 H GLU A 61 13.364 -0.421 10.488 1.00 0.47 H new ATOM 0 HA GLU A 61 15.897 -1.113 11.860 1.00 0.52 H new ATOM 0 HB2 GLU A 61 15.899 1.435 11.198 1.00 0.50 H new ATOM 0 HB3 GLU A 61 14.551 1.602 12.304 1.00 0.50 H new ATOM 0 HG2 GLU A 61 16.947 0.116 13.355 1.00 0.58 H new ATOM 0 HG3 GLU A 61 17.160 1.836 13.096 1.00 0.58 H new ATOM 973 N LEU A 62 12.921 -0.250 13.001 1.00 0.62 N ATOM 974 CA LEU A 62 11.880 -0.668 13.986 1.00 0.79 C ATOM 975 C LEU A 62 10.630 -1.155 13.243 1.00 0.84 C ATOM 976 O LEU A 62 10.070 -2.185 13.565 1.00 1.01 O ATOM 977 CB LEU A 62 11.573 0.590 14.802 1.00 0.87 C ATOM 978 CG LEU A 62 10.764 0.209 16.045 1.00 1.09 C ATOM 979 CD1 LEU A 62 11.236 1.041 17.241 1.00 1.21 C ATOM 980 CD2 LEU A 62 9.278 0.478 15.789 1.00 1.27 C ATOM 0 H LEU A 62 12.695 0.591 12.469 1.00 0.62 H new ATOM 0 HA LEU A 62 12.212 -1.487 14.624 1.00 0.79 H new ATOM 0 HB2 LEU A 62 12.501 1.081 15.096 1.00 0.87 H new ATOM 0 HB3 LEU A 62 11.014 1.302 14.195 1.00 0.87 H new ATOM 0 HG LEU A 62 10.910 -0.849 16.261 1.00 1.09 H new ATOM 0 HD11 LEU A 62 10.659 0.768 18.124 1.00 1.21 H new ATOM 0 HD12 LEU A 62 12.293 0.848 17.424 1.00 1.21 H new ATOM 0 HD13 LEU A 62 11.093 2.100 17.027 1.00 1.21 H new ATOM 0 HD21 LEU A 62 8.702 0.207 16.673 1.00 1.27 H new ATOM 0 HD22 LEU A 62 9.132 1.536 15.571 1.00 1.27 H new ATOM 0 HD23 LEU A 62 8.941 -0.117 14.940 1.00 1.27 H new ATOM 992 N GLU A 63 10.195 -0.419 12.247 1.00 0.79 N ATOM 993 CA GLU A 63 8.987 -0.830 11.470 1.00 0.87 C ATOM 994 C GLU A 63 9.362 -1.079 10.004 1.00 0.73 C ATOM 995 O GLU A 63 10.350 -0.565 9.511 1.00 0.73 O ATOM 996 CB GLU A 63 8.019 0.352 11.587 1.00 0.97 C ATOM 997 CG GLU A 63 6.684 -0.133 12.157 1.00 1.23 C ATOM 998 CD GLU A 63 5.706 -0.401 11.011 1.00 1.35 C ATOM 999 OE1 GLU A 63 5.038 0.533 10.602 1.00 1.62 O ATOM 1000 OE2 GLU A 63 5.643 -1.534 10.562 1.00 1.44 O ATOM 0 H GLU A 63 10.628 0.452 11.940 1.00 0.79 H new ATOM 0 HA GLU A 63 8.547 -1.754 11.846 1.00 0.87 H new ATOM 0 HB2 GLU A 63 8.444 1.121 12.233 1.00 0.97 H new ATOM 0 HB3 GLU A 63 7.865 0.807 10.609 1.00 0.97 H new ATOM 0 HG2 GLU A 63 6.834 -1.041 12.741 1.00 1.23 H new ATOM 0 HG3 GLU A 63 6.272 0.616 12.833 1.00 1.23 H new ATOM 1007 N LEU A 64 8.582 -1.866 9.305 1.00 0.76 N ATOM 1008 CA LEU A 64 8.894 -2.152 7.870 1.00 0.68 C ATOM 1009 C LEU A 64 8.365 -1.025 6.973 1.00 0.55 C ATOM 1010 O LEU A 64 9.122 -0.370 6.282 1.00 0.59 O ATOM 1011 CB LEU A 64 8.186 -3.476 7.557 1.00 0.80 C ATOM 1012 CG LEU A 64 8.688 -4.025 6.217 1.00 0.85 C ATOM 1013 CD1 LEU A 64 8.522 -5.546 6.193 1.00 1.09 C ATOM 1014 CD2 LEU A 64 7.876 -3.407 5.073 1.00 0.78 C ATOM 0 H LEU A 64 7.744 -2.322 9.665 1.00 0.76 H new ATOM 0 HA LEU A 64 9.967 -2.218 7.690 1.00 0.68 H new ATOM 0 HB2 LEU A 64 8.376 -4.198 8.351 1.00 0.80 H new ATOM 0 HB3 LEU A 64 7.108 -3.323 7.517 1.00 0.80 H new ATOM 0 HG LEU A 64 9.741 -3.771 6.094 1.00 0.85 H new ATOM 0 HD11 LEU A 64 8.879 -5.936 5.240 1.00 1.09 H new ATOM 0 HD12 LEU A 64 9.099 -5.988 7.005 1.00 1.09 H new ATOM 0 HD13 LEU A 64 7.469 -5.799 6.317 1.00 1.09 H new ATOM 0 HD21 LEU A 64 8.234 -3.798 4.120 1.00 0.78 H new ATOM 0 HD22 LEU A 64 6.823 -3.660 5.197 1.00 0.78 H new ATOM 0 HD23 LEU A 64 7.993 -2.323 5.088 1.00 0.78 H new ATOM 1026 N GLU A 65 7.073 -0.797 6.973 1.00 0.52 N ATOM 1027 CA GLU A 65 6.501 0.283 6.114 1.00 0.53 C ATOM 1028 C GLU A 65 5.522 1.149 6.917 1.00 0.72 C ATOM 1029 O GLU A 65 5.750 2.326 7.119 1.00 0.87 O ATOM 1030 CB GLU A 65 5.777 -0.453 4.981 1.00 0.53 C ATOM 1031 CG GLU A 65 5.970 0.308 3.667 1.00 0.55 C ATOM 1032 CD GLU A 65 7.228 -0.199 2.956 1.00 0.49 C ATOM 1033 OE1 GLU A 65 8.288 0.350 3.205 1.00 0.56 O ATOM 1034 OE2 GLU A 65 7.108 -1.127 2.173 1.00 0.58 O ATOM 0 H GLU A 65 6.392 -1.313 7.531 1.00 0.52 H new ATOM 0 HA GLU A 65 7.269 0.957 5.735 1.00 0.53 H new ATOM 0 HB2 GLU A 65 6.166 -1.467 4.886 1.00 0.53 H new ATOM 0 HB3 GLU A 65 4.715 -0.539 5.210 1.00 0.53 H new ATOM 0 HG2 GLU A 65 5.099 0.173 3.026 1.00 0.55 H new ATOM 0 HG3 GLU A 65 6.058 1.376 3.864 1.00 0.55 H new ATOM 1041 N HIS A 66 4.435 0.575 7.373 1.00 0.81 N ATOM 1042 CA HIS A 66 3.435 1.364 8.164 1.00 1.04 C ATOM 1043 C HIS A 66 2.521 0.431 8.978 1.00 1.10 C ATOM 1044 O HIS A 66 2.541 -0.765 8.729 1.00 1.08 O ATOM 1045 CB HIS A 66 2.621 2.156 7.128 1.00 1.25 C ATOM 1046 CG HIS A 66 2.066 1.228 6.076 1.00 1.23 C ATOM 1047 ND1 HIS A 66 2.637 1.111 4.819 1.00 1.28 N ATOM 1048 CD2 HIS A 66 0.992 0.374 6.081 1.00 1.41 C ATOM 1049 CE1 HIS A 66 1.910 0.217 4.125 1.00 1.41 C ATOM 1050 NE2 HIS A 66 0.895 -0.264 4.848 1.00 1.50 N ATOM 1051 OXT HIS A 66 1.820 0.932 9.841 1.00 1.33 O ATOM 0 H HIS A 66 4.196 -0.406 7.232 1.00 0.81 H new ATOM 0 HA HIS A 66 3.923 2.023 8.882 1.00 1.04 H new ATOM 0 HB2 HIS A 66 1.806 2.684 7.623 1.00 1.25 H new ATOM 0 HB3 HIS A 66 3.252 2.911 6.660 1.00 1.25 H new ATOM 0 HD2 HIS A 66 0.323 0.220 6.915 1.00 1.41 H new ATOM 0 HE1 HIS A 66 2.121 -0.076 3.107 1.00 1.41 H new ATOM 0 HE2 HIS A 66 0.199 -0.951 4.559 1.00 1.50 H new TER 1059 HIS A 66