USER MOD reduce.3.24.130724 H: found=0, std=0, add=585, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 585 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 50 MET CE :methyl -130:sc= -0.846 (180deg=-0.24) USER MOD Set 1.2: A 63 ASN :FLIP amide:sc= -4.26! C(o=-8.2!,f=-5.1!) USER MOD Set 2.1: A 28 HIS : no HE2:sc= -0.119 K(o=0.064,f=-6.8!) USER MOD Set 2.2: A 53 TYR OH : rot -134:sc= 0.184 USER MOD Set 3.1: A 9 TYR OH : rot 180:sc= 0.71 USER MOD Set 3.2: A 30 SER OG : rot 96:sc= 0.795 USER MOD Single : A 6 MET CE :methyl 164:sc= -0.237 (180deg=-0.818) USER MOD Single : A 7 THR OG1 : rot 107:sc= -0.0144 USER MOD Single : A 10 ASN : amide:sc=-0.000422 X(o=-0.00042,f=0) USER MOD Single : A 13 MET CE :methyl -160:sc= -0.153 (180deg=-0.674) USER MOD Single : A 16 GLN : amide:sc= 0.216 K(o=0.22,f=-3.2!) USER MOD Single : A 17 ASN : amide:sc= -0.73 K(o=-0.73,f=-4.1!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot -103:sc= 0.126 USER MOD Single : A 33 LYS NZ :NH3+ -134:sc= -1.51 (180deg=-4.17!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= 0.808 K(o=0.81,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0861 USER MOD Single : A 56 HIS : no HD1:sc= 0.0137 K(o=0.014,f=-0.83) USER MOD Single : A 57 GLN : amide:sc= -0.855 K(o=-0.85,f=-5.2!) USER MOD Single : A 61 THR OG1 : rot 76:sc= 1.04 USER MOD Single : A 62 THR OG1 : rot 83:sc= -0.695 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 12:sc= -1.4 USER MOD Single : A 70 MET CE :methyl -170:sc= 0 (180deg=-0.166) USER MOD Single : A 72 ASN : amide:sc= -0.32 K(o=-0.32,f=-2.7!) USER MOD Single : A 75 HIS : no HE2:sc= 0.371 K(o=0.37,f=-2.6!) USER MOD Single : A 76 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HE2:sc= 0.544 K(o=0.54,f=-4.3!) USER MOD Single : A 78 HIS : no HD1:sc=-0.00512 X(o=-0.0051,f=0) USER MOD ----------------------------------------------------------------- ATOM 49 N PRO A 5 7.437 -8.558 -3.983 1.00 4.13 N ATOM 50 CA PRO A 5 7.500 -7.722 -2.777 1.00 2.43 C ATOM 51 C PRO A 5 7.177 -6.227 -3.010 1.00 13.54 C ATOM 52 O PRO A 5 6.263 -5.681 -2.394 1.00 41.41 O ATOM 53 CB PRO A 5 8.959 -7.896 -2.350 1.00 3.33 C ATOM 54 CG PRO A 5 9.716 -8.058 -3.633 1.00 10.25 C ATOM 55 CD PRO A 5 8.761 -8.687 -4.630 1.00 11.00 C ATOM 0 HA PRO A 5 6.754 -8.023 -2.041 1.00 2.43 H new ATOM 0 HB2 PRO A 5 9.313 -7.031 -1.788 1.00 3.33 H new ATOM 0 HB3 PRO A 5 9.082 -8.767 -1.706 1.00 3.33 H new ATOM 0 HG2 PRO A 5 10.073 -7.094 -3.995 1.00 10.25 H new ATOM 0 HG3 PRO A 5 10.593 -8.689 -3.487 1.00 10.25 H new ATOM 0 HD2 PRO A 5 8.789 -8.171 -5.590 1.00 11.00 H new ATOM 0 HD3 PRO A 5 9.013 -9.730 -4.821 1.00 11.00 H new ATOM 63 N MET A 6 7.918 -5.577 -3.914 1.00 62.25 N ATOM 64 CA MET A 6 7.878 -4.109 -4.061 1.00 3.43 C ATOM 65 C MET A 6 6.797 -3.630 -5.045 1.00 13.21 C ATOM 66 O MET A 6 6.944 -2.580 -5.672 1.00 20.54 O ATOM 67 CB MET A 6 9.254 -3.604 -4.518 1.00 23.24 C ATOM 68 CG MET A 6 10.368 -3.870 -3.515 1.00 0.22 C ATOM 69 SD MET A 6 11.974 -3.295 -4.095 1.00 40.24 S ATOM 70 CE MET A 6 11.635 -1.557 -4.380 1.00 31.13 C ATOM 0 H MET A 6 8.556 -6.042 -4.559 1.00 62.25 H new ATOM 0 HA MET A 6 7.621 -3.696 -3.085 1.00 3.43 H new ATOM 0 HB2 MET A 6 9.509 -4.079 -5.465 1.00 23.24 H new ATOM 0 HB3 MET A 6 9.194 -2.532 -4.705 1.00 23.24 H new ATOM 0 HG2 MET A 6 10.129 -3.378 -2.573 1.00 0.22 H new ATOM 0 HG3 MET A 6 10.421 -4.940 -3.311 1.00 0.22 H new ATOM 0 HE1 MET A 6 12.575 -1.012 -4.464 1.00 31.13 H new ATOM 0 HE2 MET A 6 11.066 -1.444 -5.303 1.00 31.13 H new ATOM 0 HE3 MET A 6 11.058 -1.157 -3.546 1.00 31.13 H new ATOM 80 N THR A 7 5.702 -4.373 -5.155 1.00 2.14 N ATOM 81 CA THR A 7 4.592 -3.983 -6.040 1.00 65.50 C ATOM 82 C THR A 7 4.033 -2.603 -5.662 1.00 32.22 C ATOM 83 O THR A 7 3.870 -1.729 -6.517 1.00 63.13 O ATOM 84 CB THR A 7 3.441 -5.009 -5.998 1.00 62.24 C ATOM 85 OG1 THR A 7 2.991 -5.180 -4.647 1.00 73.21 O ATOM 86 CG2 THR A 7 3.883 -6.350 -6.569 1.00 31.12 C ATOM 0 H THR A 7 5.552 -5.246 -4.649 1.00 2.14 H new ATOM 0 HA THR A 7 5.003 -3.946 -7.049 1.00 65.50 H new ATOM 0 HB THR A 7 2.622 -4.630 -6.610 1.00 62.24 H new ATOM 0 HG1 THR A 7 2.123 -4.740 -4.533 1.00 73.21 H new ATOM 0 HG21 THR A 7 3.053 -7.055 -6.527 1.00 31.12 H new ATOM 0 HG22 THR A 7 4.196 -6.219 -7.605 1.00 31.12 H new ATOM 0 HG23 THR A 7 4.717 -6.737 -5.984 1.00 31.12 H new ATOM 94 N PHE A 8 3.752 -2.422 -4.371 1.00 5.35 N ATOM 95 CA PHE A 8 3.272 -1.142 -3.828 1.00 44.31 C ATOM 96 C PHE A 8 4.118 0.053 -4.308 1.00 33.14 C ATOM 97 O PHE A 8 3.586 1.123 -4.617 1.00 73.44 O ATOM 98 CB PHE A 8 3.276 -1.212 -2.291 1.00 44.52 C ATOM 99 CG PHE A 8 2.884 0.078 -1.608 1.00 61.52 C ATOM 100 CD1 PHE A 8 1.557 0.475 -1.548 1.00 61.12 C ATOM 101 CD2 PHE A 8 3.847 0.892 -1.028 1.00 25.23 C ATOM 102 CE1 PHE A 8 1.198 1.655 -0.926 1.00 34.11 C ATOM 103 CE2 PHE A 8 3.493 2.073 -0.405 1.00 23.12 C ATOM 104 CZ PHE A 8 2.168 2.455 -0.354 1.00 12.03 C ATOM 0 H PHE A 8 3.849 -3.156 -3.669 1.00 5.35 H new ATOM 0 HA PHE A 8 2.259 -0.980 -4.195 1.00 44.31 H new ATOM 0 HB2 PHE A 8 2.593 -2.000 -1.973 1.00 44.52 H new ATOM 0 HB3 PHE A 8 4.272 -1.499 -1.955 1.00 44.52 H new ATOM 0 HD1 PHE A 8 0.794 -0.146 -1.993 1.00 61.12 H new ATOM 0 HD2 PHE A 8 4.886 0.598 -1.064 1.00 25.23 H new ATOM 0 HE1 PHE A 8 0.160 1.952 -0.887 1.00 34.11 H new ATOM 0 HE2 PHE A 8 4.253 2.697 0.042 1.00 23.12 H new ATOM 0 HZ PHE A 8 1.890 3.378 0.132 1.00 12.03 H new ATOM 114 N TYR A 9 5.435 -0.140 -4.383 1.00 61.22 N ATOM 115 CA TYR A 9 6.352 0.930 -4.793 1.00 14.25 C ATOM 116 C TYR A 9 6.070 1.390 -6.234 1.00 24.32 C ATOM 117 O TYR A 9 6.146 2.580 -6.542 1.00 52.24 O ATOM 118 CB TYR A 9 7.811 0.465 -4.656 1.00 22.24 C ATOM 119 CG TYR A 9 8.831 1.533 -5.019 1.00 2.40 C ATOM 120 CD1 TYR A 9 8.994 2.660 -4.221 1.00 40.41 C ATOM 121 CD2 TYR A 9 9.630 1.412 -6.155 1.00 74.32 C ATOM 122 CE1 TYR A 9 9.919 3.634 -4.543 1.00 73.55 C ATOM 123 CE2 TYR A 9 10.558 2.384 -6.481 1.00 2.21 C ATOM 124 CZ TYR A 9 10.698 3.492 -5.672 1.00 44.41 C ATOM 125 OH TYR A 9 11.623 4.463 -5.991 1.00 21.20 O ATOM 0 H TYR A 9 5.893 -1.025 -4.166 1.00 61.22 H new ATOM 0 HA TYR A 9 6.188 1.782 -4.133 1.00 14.25 H new ATOM 0 HB2 TYR A 9 7.985 0.143 -3.629 1.00 22.24 H new ATOM 0 HB3 TYR A 9 7.967 -0.405 -5.294 1.00 22.24 H new ATOM 0 HD1 TYR A 9 8.387 2.776 -3.335 1.00 40.41 H new ATOM 0 HD2 TYR A 9 9.523 0.545 -6.791 1.00 74.32 H new ATOM 0 HE1 TYR A 9 10.032 4.504 -3.913 1.00 73.55 H new ATOM 0 HE2 TYR A 9 11.170 2.276 -7.364 1.00 2.21 H new ATOM 0 HH TYR A 9 12.090 4.212 -6.815 1.00 21.20 H new ATOM 135 N ASN A 10 5.735 0.443 -7.110 1.00 71.15 N ATOM 136 CA ASN A 10 5.430 0.762 -8.509 1.00 12.14 C ATOM 137 C ASN A 10 3.992 1.285 -8.654 1.00 33.43 C ATOM 138 O ASN A 10 3.681 2.032 -9.582 1.00 41.51 O ATOM 139 CB ASN A 10 5.637 -0.471 -9.399 1.00 23.15 C ATOM 140 CG ASN A 10 5.560 -0.135 -10.881 1.00 1.42 C ATOM 141 OD1 ASN A 10 6.556 0.221 -11.501 1.00 42.14 O ATOM 142 ND2 ASN A 10 4.383 -0.247 -11.465 1.00 35.32 N ATOM 0 H ASN A 10 5.667 -0.548 -6.879 1.00 71.15 H new ATOM 0 HA ASN A 10 6.114 1.547 -8.831 1.00 12.14 H new ATOM 0 HB2 ASN A 10 6.608 -0.915 -9.180 1.00 23.15 H new ATOM 0 HB3 ASN A 10 4.882 -1.220 -9.159 1.00 23.15 H new ATOM 0 HD21 ASN A 10 4.284 -0.035 -12.458 1.00 35.32 H new ATOM 0 HD22 ASN A 10 3.572 -0.546 -10.924 1.00 35.32 H new ATOM 149 N PHE A 11 3.119 0.887 -7.728 1.00 23.43 N ATOM 150 CA PHE A 11 1.722 1.340 -7.727 1.00 63.41 C ATOM 151 C PHE A 11 1.623 2.859 -7.501 1.00 62.43 C ATOM 152 O PHE A 11 0.886 3.557 -8.197 1.00 61.02 O ATOM 153 CB PHE A 11 0.927 0.597 -6.640 1.00 21.21 C ATOM 154 CG PHE A 11 -0.540 0.959 -6.592 1.00 44.42 C ATOM 155 CD1 PHE A 11 -1.448 0.340 -7.440 1.00 60.42 C ATOM 156 CD2 PHE A 11 -1.009 1.918 -5.702 1.00 73.00 C ATOM 157 CE1 PHE A 11 -2.790 0.668 -7.401 1.00 34.51 C ATOM 158 CE2 PHE A 11 -2.351 2.249 -5.661 1.00 35.43 C ATOM 159 CZ PHE A 11 -3.242 1.623 -6.511 1.00 74.51 C ATOM 0 H PHE A 11 3.353 0.250 -6.966 1.00 23.43 H new ATOM 0 HA PHE A 11 1.297 1.116 -8.706 1.00 63.41 H new ATOM 0 HB2 PHE A 11 1.020 -0.476 -6.807 1.00 21.21 H new ATOM 0 HB3 PHE A 11 1.374 0.809 -5.669 1.00 21.21 H new ATOM 0 HD1 PHE A 11 -1.102 -0.407 -8.139 1.00 60.42 H new ATOM 0 HD2 PHE A 11 -0.317 2.410 -5.035 1.00 73.00 H new ATOM 0 HE1 PHE A 11 -3.485 0.178 -8.066 1.00 34.51 H new ATOM 0 HE2 PHE A 11 -2.702 2.996 -4.965 1.00 35.43 H new ATOM 0 HZ PHE A 11 -4.291 1.880 -6.480 1.00 74.51 H new ATOM 169 N ILE A 12 2.361 3.358 -6.512 1.00 0.02 N ATOM 170 CA ILE A 12 2.364 4.794 -6.193 1.00 15.22 C ATOM 171 C ILE A 12 3.356 5.573 -7.088 1.00 74.40 C ATOM 172 O ILE A 12 3.370 6.809 -7.104 1.00 72.54 O ATOM 173 CB ILE A 12 2.704 5.023 -4.694 1.00 14.24 C ATOM 174 CG1 ILE A 12 2.489 6.495 -4.294 1.00 31.42 C ATOM 175 CG2 ILE A 12 4.138 4.585 -4.390 1.00 33.15 C ATOM 176 CD1 ILE A 12 1.065 6.981 -4.482 1.00 43.55 C ATOM 0 H ILE A 12 2.966 2.794 -5.915 1.00 0.02 H new ATOM 0 HA ILE A 12 1.362 5.174 -6.390 1.00 15.22 H new ATOM 0 HB ILE A 12 2.025 4.411 -4.100 1.00 14.24 H new ATOM 0 HG12 ILE A 12 2.771 6.622 -3.249 1.00 31.42 H new ATOM 0 HG13 ILE A 12 3.158 7.123 -4.883 1.00 31.42 H new ATOM 0 HG21 ILE A 12 4.354 4.754 -3.335 1.00 33.15 H new ATOM 0 HG22 ILE A 12 4.251 3.525 -4.618 1.00 33.15 H new ATOM 0 HG23 ILE A 12 4.832 5.163 -5.000 1.00 33.15 H new ATOM 0 HD11 ILE A 12 0.994 8.026 -4.179 1.00 43.55 H new ATOM 0 HD12 ILE A 12 0.784 6.888 -5.531 1.00 43.55 H new ATOM 0 HD13 ILE A 12 0.392 6.379 -3.871 1.00 43.55 H new ATOM 188 N MET A 13 4.176 4.840 -7.840 1.00 2.31 N ATOM 189 CA MET A 13 5.155 5.450 -8.746 1.00 15.22 C ATOM 190 C MET A 13 4.443 6.229 -9.868 1.00 53.12 C ATOM 191 O MET A 13 3.450 5.766 -10.431 1.00 65.15 O ATOM 192 CB MET A 13 6.075 4.363 -9.333 1.00 75.14 C ATOM 193 CG MET A 13 7.331 4.897 -10.019 1.00 41.33 C ATOM 194 SD MET A 13 6.982 5.867 -11.501 1.00 21.34 S ATOM 195 CE MET A 13 6.165 4.646 -12.532 1.00 42.12 C ATOM 0 H MET A 13 4.184 3.820 -7.841 1.00 2.31 H new ATOM 0 HA MET A 13 5.765 6.156 -8.182 1.00 15.22 H new ATOM 0 HB2 MET A 13 6.374 3.687 -8.532 1.00 75.14 H new ATOM 0 HB3 MET A 13 5.506 3.774 -10.052 1.00 75.14 H new ATOM 0 HG2 MET A 13 7.887 5.514 -9.313 1.00 41.33 H new ATOM 0 HG3 MET A 13 7.974 4.059 -10.286 1.00 41.33 H new ATOM 0 HE1 MET A 13 6.207 4.963 -13.574 1.00 42.12 H new ATOM 0 HE2 MET A 13 6.667 3.685 -12.425 1.00 42.12 H new ATOM 0 HE3 MET A 13 5.124 4.548 -12.224 1.00 42.12 H new ATOM 205 N GLY A 14 4.952 7.415 -10.190 1.00 24.40 N ATOM 206 CA GLY A 14 4.293 8.273 -11.170 1.00 43.42 C ATOM 207 C GLY A 14 3.609 9.470 -10.520 1.00 31.53 C ATOM 208 O GLY A 14 3.757 10.606 -10.977 1.00 34.12 O ATOM 0 H GLY A 14 5.808 7.801 -9.792 1.00 24.40 H new ATOM 0 HA2 GLY A 14 5.028 8.626 -11.894 1.00 43.42 H new ATOM 0 HA3 GLY A 14 3.555 7.691 -11.722 1.00 43.42 H new ATOM 212 N PHE A 15 2.862 9.220 -9.443 1.00 53.41 N ATOM 213 CA PHE A 15 2.244 10.302 -8.664 1.00 32.22 C ATOM 214 C PHE A 15 3.321 11.223 -8.074 1.00 14.04 C ATOM 215 O PHE A 15 3.127 12.430 -7.947 1.00 21.12 O ATOM 216 CB PHE A 15 1.369 9.730 -7.540 1.00 2.22 C ATOM 217 CG PHE A 15 0.188 8.932 -8.039 1.00 63.41 C ATOM 218 CD1 PHE A 15 -1.020 9.556 -8.312 1.00 42.41 C ATOM 219 CD2 PHE A 15 0.288 7.561 -8.230 1.00 31.43 C ATOM 220 CE1 PHE A 15 -2.104 8.829 -8.766 1.00 61.14 C ATOM 221 CE2 PHE A 15 -0.794 6.830 -8.682 1.00 60.22 C ATOM 222 CZ PHE A 15 -1.991 7.464 -8.950 1.00 32.11 C ATOM 0 H PHE A 15 2.669 8.283 -9.089 1.00 53.41 H new ATOM 0 HA PHE A 15 1.612 10.884 -9.335 1.00 32.22 H new ATOM 0 HB2 PHE A 15 1.982 9.094 -6.901 1.00 2.22 H new ATOM 0 HB3 PHE A 15 1.007 10.550 -6.920 1.00 2.22 H new ATOM 0 HD1 PHE A 15 -1.115 10.622 -8.168 1.00 42.41 H new ATOM 0 HD2 PHE A 15 1.222 7.060 -8.023 1.00 31.43 H new ATOM 0 HE1 PHE A 15 -3.039 9.327 -8.977 1.00 61.14 H new ATOM 0 HE2 PHE A 15 -0.703 5.763 -8.826 1.00 60.22 H new ATOM 0 HZ PHE A 15 -2.838 6.894 -9.303 1.00 32.11 H new ATOM 232 N GLN A 16 4.464 10.634 -7.736 1.00 23.52 N ATOM 233 CA GLN A 16 5.625 11.382 -7.236 1.00 30.12 C ATOM 234 C GLN A 16 6.178 12.360 -8.295 1.00 43.24 C ATOM 235 O GLN A 16 6.833 13.349 -7.962 1.00 3.34 O ATOM 236 CB GLN A 16 6.719 10.389 -6.809 1.00 21.24 C ATOM 237 CG GLN A 16 8.017 11.036 -6.329 1.00 21.34 C ATOM 238 CD GLN A 16 7.828 11.933 -5.117 1.00 22.12 C ATOM 239 OE1 GLN A 16 6.945 11.717 -4.296 1.00 62.44 O ATOM 240 NE2 GLN A 16 8.671 12.939 -4.988 1.00 2.21 N ATOM 0 H GLN A 16 4.617 9.627 -7.799 1.00 23.52 H new ATOM 0 HA GLN A 16 5.306 11.978 -6.381 1.00 30.12 H new ATOM 0 HB2 GLN A 16 6.327 9.758 -6.011 1.00 21.24 H new ATOM 0 HB3 GLN A 16 6.945 9.734 -7.651 1.00 21.24 H new ATOM 0 HG2 GLN A 16 8.736 10.254 -6.085 1.00 21.34 H new ATOM 0 HG3 GLN A 16 8.446 11.621 -7.142 1.00 21.34 H new ATOM 0 HE21 GLN A 16 9.395 13.091 -5.690 1.00 2.21 H new ATOM 0 HE22 GLN A 16 8.599 13.565 -4.186 1.00 2.21 H new ATOM 249 N ASN A 17 5.903 12.079 -9.568 1.00 32.33 N ATOM 250 CA ASN A 17 6.398 12.904 -10.681 1.00 20.00 C ATOM 251 C ASN A 17 5.536 14.163 -10.888 1.00 63.10 C ATOM 252 O ASN A 17 5.876 15.036 -11.688 1.00 61.40 O ATOM 253 CB ASN A 17 6.433 12.074 -11.972 1.00 74.52 C ATOM 254 CG ASN A 17 7.276 10.817 -11.837 1.00 61.22 C ATOM 255 OD1 ASN A 17 7.389 10.236 -10.761 1.00 64.12 O ATOM 256 ND2 ASN A 17 7.879 10.387 -12.924 1.00 55.40 N ATOM 0 H ASN A 17 5.337 11.282 -9.860 1.00 32.33 H new ATOM 0 HA ASN A 17 7.406 13.232 -10.428 1.00 20.00 H new ATOM 0 HB2 ASN A 17 5.416 11.797 -12.249 1.00 74.52 H new ATOM 0 HB3 ASN A 17 6.828 12.686 -12.783 1.00 74.52 H new ATOM 0 HD21 ASN A 17 8.460 9.549 -12.888 1.00 55.40 H new ATOM 0 HD22 ASN A 17 7.766 10.891 -13.803 1.00 55.40 H new ATOM 263 N ASP A 18 4.422 14.243 -10.164 1.00 10.15 N ATOM 264 CA ASP A 18 3.525 15.402 -10.220 1.00 45.45 C ATOM 265 C ASP A 18 3.262 15.928 -8.798 1.00 50.54 C ATOM 266 O ASP A 18 3.117 15.142 -7.861 1.00 31.15 O ATOM 267 CB ASP A 18 2.210 14.999 -10.909 1.00 42.42 C ATOM 268 CG ASP A 18 1.247 16.162 -11.095 1.00 74.01 C ATOM 269 OD1 ASP A 18 1.605 17.129 -11.795 1.00 14.44 O ATOM 270 OD2 ASP A 18 0.119 16.109 -10.561 1.00 63.43 O ATOM 0 H ASP A 18 4.114 13.511 -9.524 1.00 10.15 H new ATOM 0 HA ASP A 18 3.990 16.200 -10.798 1.00 45.45 H new ATOM 0 HB2 ASP A 18 2.436 14.565 -11.883 1.00 42.42 H new ATOM 0 HB3 ASP A 18 1.722 14.223 -10.319 1.00 42.42 H new ATOM 275 N ASN A 19 3.220 17.252 -8.629 1.00 33.10 N ATOM 276 CA ASN A 19 3.013 17.847 -7.299 1.00 23.31 C ATOM 277 C ASN A 19 1.635 17.468 -6.727 1.00 22.34 C ATOM 278 O ASN A 19 0.653 18.191 -6.893 1.00 4.15 O ATOM 279 CB ASN A 19 3.174 19.374 -7.349 1.00 65.53 C ATOM 280 CG ASN A 19 4.596 19.794 -7.676 1.00 62.42 C ATOM 281 OD1 ASN A 19 5.432 19.963 -6.791 1.00 72.31 O ATOM 282 ND2 ASN A 19 4.884 19.980 -8.947 1.00 15.44 N ATOM 0 H ASN A 19 3.325 17.929 -9.385 1.00 33.10 H new ATOM 0 HA ASN A 19 3.777 17.443 -6.635 1.00 23.31 H new ATOM 0 HB2 ASN A 19 2.495 19.784 -8.097 1.00 65.53 H new ATOM 0 HB3 ASN A 19 2.884 19.799 -6.388 1.00 65.53 H new ATOM 0 HD21 ASN A 19 5.822 20.272 -9.220 1.00 15.44 H new ATOM 0 HD22 ASN A 19 4.169 19.832 -9.659 1.00 15.44 H new ATOM 289 N THR A 20 1.574 16.308 -6.072 1.00 22.04 N ATOM 290 CA THR A 20 0.323 15.769 -5.514 1.00 14.44 C ATOM 291 C THR A 20 0.464 15.467 -4.016 1.00 73.52 C ATOM 292 O THR A 20 1.572 15.244 -3.524 1.00 31.33 O ATOM 293 CB THR A 20 -0.089 14.453 -6.226 1.00 65.23 C ATOM 294 OG1 THR A 20 0.923 13.450 -6.034 1.00 2.34 O ATOM 295 CG2 THR A 20 -0.312 14.671 -7.717 1.00 53.03 C ATOM 0 H THR A 20 2.387 15.713 -5.911 1.00 22.04 H new ATOM 0 HA THR A 20 -0.439 16.533 -5.670 1.00 14.44 H new ATOM 0 HB THR A 20 -1.028 14.118 -5.785 1.00 65.23 H new ATOM 0 HG1 THR A 20 1.453 13.359 -6.853 1.00 2.34 H new ATOM 0 HG21 THR A 20 -0.599 13.729 -8.184 1.00 53.03 H new ATOM 0 HG22 THR A 20 -1.105 15.405 -7.863 1.00 53.03 H new ATOM 0 HG23 THR A 20 0.608 15.036 -8.173 1.00 53.03 H new ATOM 303 N PRO A 21 -0.656 15.458 -3.258 1.00 10.31 N ATOM 304 CA PRO A 21 -0.647 15.045 -1.840 1.00 52.54 C ATOM 305 C PRO A 21 -0.065 13.632 -1.643 1.00 11.34 C ATOM 306 O PRO A 21 0.528 13.327 -0.609 1.00 74.23 O ATOM 307 CB PRO A 21 -2.133 15.081 -1.447 1.00 12.14 C ATOM 308 CG PRO A 21 -2.751 16.048 -2.402 1.00 33.34 C ATOM 309 CD PRO A 21 -2.000 15.881 -3.698 1.00 52.40 C ATOM 0 HA PRO A 21 -0.018 15.694 -1.230 1.00 52.54 H new ATOM 0 HB2 PRO A 21 -2.589 14.095 -1.531 1.00 12.14 H new ATOM 0 HB3 PRO A 21 -2.262 15.406 -0.415 1.00 12.14 H new ATOM 0 HG2 PRO A 21 -3.813 15.841 -2.536 1.00 33.34 H new ATOM 0 HG3 PRO A 21 -2.669 17.070 -2.032 1.00 33.34 H new ATOM 0 HD2 PRO A 21 -2.467 15.134 -4.340 1.00 52.40 H new ATOM 0 HD3 PRO A 21 -1.964 16.811 -4.265 1.00 52.40 H new ATOM 317 N PHE A 22 -0.232 12.780 -2.655 1.00 63.34 N ATOM 318 CA PHE A 22 0.306 11.412 -2.624 1.00 54.04 C ATOM 319 C PHE A 22 1.843 11.423 -2.617 1.00 32.44 C ATOM 320 O PHE A 22 2.482 10.508 -2.090 1.00 44.51 O ATOM 321 CB PHE A 22 -0.195 10.617 -3.838 1.00 54.35 C ATOM 322 CG PHE A 22 -1.700 10.582 -3.965 1.00 63.02 C ATOM 323 CD1 PHE A 22 -2.450 9.644 -3.268 1.00 61.24 C ATOM 324 CD2 PHE A 22 -2.362 11.488 -4.782 1.00 61.42 C ATOM 325 CE1 PHE A 22 -3.828 9.612 -3.384 1.00 73.14 C ATOM 326 CE2 PHE A 22 -3.738 11.459 -4.901 1.00 43.10 C ATOM 327 CZ PHE A 22 -4.472 10.522 -4.201 1.00 12.24 C ATOM 0 H PHE A 22 -0.737 13.011 -3.511 1.00 63.34 H new ATOM 0 HA PHE A 22 -0.043 10.936 -1.708 1.00 54.04 H new ATOM 0 HB2 PHE A 22 0.227 11.052 -4.744 1.00 54.35 H new ATOM 0 HB3 PHE A 22 0.178 9.595 -3.771 1.00 54.35 H new ATOM 0 HD1 PHE A 22 -1.952 8.931 -2.628 1.00 61.24 H new ATOM 0 HD2 PHE A 22 -1.794 12.225 -5.331 1.00 61.42 H new ATOM 0 HE1 PHE A 22 -4.400 8.877 -2.837 1.00 73.14 H new ATOM 0 HE2 PHE A 22 -4.240 12.169 -5.542 1.00 43.10 H new ATOM 0 HZ PHE A 22 -5.548 10.500 -4.292 1.00 12.24 H new ATOM 337 N GLY A 23 2.424 12.472 -3.204 1.00 4.13 N ATOM 338 CA GLY A 23 3.875 12.617 -3.260 1.00 62.43 C ATOM 339 C GLY A 23 4.539 12.628 -1.885 1.00 52.45 C ATOM 340 O GLY A 23 5.716 12.294 -1.758 1.00 61.02 O ATOM 0 H GLY A 23 1.909 13.233 -3.647 1.00 4.13 H new ATOM 0 HA2 GLY A 23 4.291 11.800 -3.849 1.00 62.43 H new ATOM 0 HA3 GLY A 23 4.120 13.543 -3.781 1.00 62.43 H new ATOM 344 N ILE A 24 3.790 13.014 -0.853 1.00 22.42 N ATOM 345 CA ILE A 24 4.312 13.024 0.520 1.00 51.11 C ATOM 346 C ILE A 24 4.580 11.594 1.020 1.00 32.11 C ATOM 347 O ILE A 24 5.523 11.347 1.775 1.00 3.42 O ATOM 348 CB ILE A 24 3.333 13.741 1.491 1.00 35.03 C ATOM 349 CG1 ILE A 24 3.012 15.155 0.979 1.00 1.54 C ATOM 350 CG2 ILE A 24 3.911 13.801 2.909 1.00 11.13 C ATOM 351 CD1 ILE A 24 4.227 16.053 0.833 1.00 65.35 C ATOM 0 H ILE A 24 2.822 13.324 -0.937 1.00 22.42 H new ATOM 0 HA ILE A 24 5.252 13.575 0.503 1.00 51.11 H new ATOM 0 HB ILE A 24 2.408 13.165 1.529 1.00 35.03 H new ATOM 0 HG12 ILE A 24 2.514 15.075 0.012 1.00 1.54 H new ATOM 0 HG13 ILE A 24 2.306 15.626 1.663 1.00 1.54 H new ATOM 0 HG21 ILE A 24 3.206 14.308 3.568 1.00 11.13 H new ATOM 0 HG22 ILE A 24 4.086 12.789 3.274 1.00 11.13 H new ATOM 0 HG23 ILE A 24 4.853 14.349 2.895 1.00 11.13 H new ATOM 0 HD11 ILE A 24 3.915 17.031 0.467 1.00 65.35 H new ATOM 0 HD12 ILE A 24 4.714 16.166 1.801 1.00 65.35 H new ATOM 0 HD13 ILE A 24 4.926 15.607 0.125 1.00 65.35 H new ATOM 363 N LEU A 25 3.751 10.651 0.577 1.00 4.12 N ATOM 364 CA LEU A 25 3.913 9.241 0.939 1.00 23.03 C ATOM 365 C LEU A 25 4.934 8.568 0.003 1.00 61.44 C ATOM 366 O LEU A 25 5.842 7.861 0.456 1.00 53.31 O ATOM 367 CB LEU A 25 2.541 8.533 0.883 1.00 40.11 C ATOM 368 CG LEU A 25 2.431 7.162 1.593 1.00 13.22 C ATOM 369 CD1 LEU A 25 3.136 6.056 0.809 1.00 41.24 C ATOM 370 CD2 LEU A 25 2.974 7.249 3.022 1.00 4.40 C ATOM 0 H LEU A 25 2.957 10.837 -0.036 1.00 4.12 H new ATOM 0 HA LEU A 25 4.296 9.164 1.957 1.00 23.03 H new ATOM 0 HB2 LEU A 25 1.797 9.201 1.317 1.00 40.11 H new ATOM 0 HB3 LEU A 25 2.273 8.395 -0.164 1.00 40.11 H new ATOM 0 HG LEU A 25 1.374 6.901 1.639 1.00 13.22 H new ATOM 0 HD11 LEU A 25 3.035 5.111 1.342 1.00 41.24 H new ATOM 0 HD12 LEU A 25 2.684 5.966 -0.179 1.00 41.24 H new ATOM 0 HD13 LEU A 25 4.193 6.302 0.704 1.00 41.24 H new ATOM 0 HD21 LEU A 25 2.888 6.275 3.504 1.00 4.40 H new ATOM 0 HD22 LEU A 25 4.022 7.549 2.996 1.00 4.40 H new ATOM 0 HD23 LEU A 25 2.400 7.985 3.585 1.00 4.40 H new ATOM 382 N ALA A 26 4.791 8.811 -1.301 1.00 64.33 N ATOM 383 CA ALA A 26 5.696 8.245 -2.311 1.00 75.43 C ATOM 384 C ALA A 26 7.159 8.643 -2.057 1.00 15.11 C ATOM 385 O ALA A 26 8.064 7.806 -2.111 1.00 42.33 O ATOM 386 CB ALA A 26 5.264 8.685 -3.704 1.00 14.21 C ATOM 0 H ALA A 26 4.053 9.400 -1.687 1.00 64.33 H new ATOM 0 HA ALA A 26 5.635 7.159 -2.239 1.00 75.43 H new ATOM 0 HB1 ALA A 26 5.941 8.261 -4.446 1.00 14.21 H new ATOM 0 HB2 ALA A 26 4.249 8.337 -3.897 1.00 14.21 H new ATOM 0 HB3 ALA A 26 5.293 9.773 -3.767 1.00 14.21 H new ATOM 392 N GLU A 27 7.384 9.921 -1.762 1.00 2.03 N ATOM 393 CA GLU A 27 8.737 10.435 -1.514 1.00 53.12 C ATOM 394 C GLU A 27 9.357 9.811 -0.249 1.00 54.33 C ATOM 395 O GLU A 27 10.564 9.900 -0.024 1.00 3.10 O ATOM 396 CB GLU A 27 8.696 11.966 -1.399 1.00 61.31 C ATOM 397 CG GLU A 27 10.064 12.640 -1.459 1.00 61.55 C ATOM 398 CD GLU A 27 9.964 14.150 -1.587 1.00 63.33 C ATOM 399 OE1 GLU A 27 9.544 14.631 -2.662 1.00 64.54 O ATOM 400 OE2 GLU A 27 10.288 14.865 -0.618 1.00 32.43 O ATOM 0 H GLU A 27 6.649 10.624 -1.688 1.00 2.03 H new ATOM 0 HA GLU A 27 9.369 10.155 -2.356 1.00 53.12 H new ATOM 0 HB2 GLU A 27 8.074 12.362 -2.202 1.00 61.31 H new ATOM 0 HB3 GLU A 27 8.213 12.235 -0.460 1.00 61.31 H new ATOM 0 HG2 GLU A 27 10.627 12.392 -0.560 1.00 61.55 H new ATOM 0 HG3 GLU A 27 10.624 12.243 -2.306 1.00 61.55 H new ATOM 407 N HIS A 28 8.524 9.179 0.579 1.00 44.31 N ATOM 408 CA HIS A 28 9.010 8.476 1.767 1.00 73.43 C ATOM 409 C HIS A 28 9.329 6.998 1.467 1.00 2.24 C ATOM 410 O HIS A 28 10.318 6.462 1.967 1.00 43.00 O ATOM 411 CB HIS A 28 8.002 8.570 2.917 1.00 72.15 C ATOM 412 CG HIS A 28 8.453 7.827 4.138 1.00 15.41 C ATOM 413 ND1 HIS A 28 9.512 8.234 4.923 1.00 30.24 N ATOM 414 CD2 HIS A 28 8.015 6.667 4.683 1.00 73.21 C ATOM 415 CE1 HIS A 28 9.705 7.360 5.886 1.00 62.34 C ATOM 416 NE2 HIS A 28 8.814 6.402 5.766 1.00 3.22 N ATOM 0 H HIS A 28 7.513 9.139 0.450 1.00 44.31 H new ATOM 0 HA HIS A 28 9.934 8.968 2.069 1.00 73.43 H new ATOM 0 HB2 HIS A 28 7.843 9.618 3.171 1.00 72.15 H new ATOM 0 HB3 HIS A 28 7.042 8.173 2.588 1.00 72.15 H new ATOM 0 HD1 HIS A 28 10.060 9.082 4.779 1.00 30.24 H new ATOM 0 HD2 HIS A 28 7.191 6.064 4.331 1.00 73.21 H new ATOM 0 HE1 HIS A 28 10.468 7.420 6.648 1.00 62.34 H new ATOM 425 N VAL A 29 8.496 6.333 0.663 1.00 74.34 N ATOM 426 CA VAL A 29 8.750 4.923 0.311 1.00 11.33 C ATOM 427 C VAL A 29 9.984 4.790 -0.597 1.00 53.23 C ATOM 428 O VAL A 29 10.606 3.732 -0.671 1.00 63.15 O ATOM 429 CB VAL A 29 7.525 4.251 -0.363 1.00 4.43 C ATOM 430 CG1 VAL A 29 6.317 4.297 0.564 1.00 45.42 C ATOM 431 CG2 VAL A 29 7.207 4.898 -1.708 1.00 65.45 C ATOM 0 H VAL A 29 7.655 6.733 0.248 1.00 74.34 H new ATOM 0 HA VAL A 29 8.940 4.402 1.250 1.00 11.33 H new ATOM 0 HB VAL A 29 7.774 3.207 -0.553 1.00 4.43 H new ATOM 0 HG11 VAL A 29 5.466 3.822 0.076 1.00 45.42 H new ATOM 0 HG12 VAL A 29 6.548 3.768 1.489 1.00 45.42 H new ATOM 0 HG13 VAL A 29 6.072 5.335 0.791 1.00 45.42 H new ATOM 0 HG21 VAL A 29 6.344 4.404 -2.154 1.00 65.45 H new ATOM 0 HG22 VAL A 29 6.984 5.955 -1.560 1.00 65.45 H new ATOM 0 HG23 VAL A 29 8.066 4.798 -2.372 1.00 65.45 H new ATOM 441 N SER A 30 10.335 5.881 -1.278 1.00 52.14 N ATOM 442 CA SER A 30 11.563 5.935 -2.085 1.00 23.24 C ATOM 443 C SER A 30 12.705 6.602 -1.296 1.00 33.23 C ATOM 444 O SER A 30 13.768 6.894 -1.840 1.00 42.24 O ATOM 445 CB SER A 30 11.306 6.708 -3.388 1.00 22.45 C ATOM 446 OG SER A 30 12.417 6.627 -4.276 1.00 74.32 O ATOM 0 H SER A 30 9.788 6.742 -1.289 1.00 52.14 H new ATOM 0 HA SER A 30 11.859 4.914 -2.327 1.00 23.24 H new ATOM 0 HB2 SER A 30 10.418 6.309 -3.879 1.00 22.45 H new ATOM 0 HB3 SER A 30 11.100 7.753 -3.157 1.00 22.45 H new ATOM 0 HG SER A 30 12.266 5.908 -4.925 1.00 74.32 H new ATOM 452 N GLU A 31 12.473 6.819 0.001 1.00 71.53 N ATOM 453 CA GLU A 31 13.439 7.503 0.874 1.00 41.50 C ATOM 454 C GLU A 31 14.338 6.508 1.627 1.00 70.10 C ATOM 455 O GLU A 31 15.559 6.505 1.456 1.00 14.03 O ATOM 456 CB GLU A 31 12.689 8.381 1.884 1.00 75.45 C ATOM 457 CG GLU A 31 13.570 9.014 2.959 1.00 31.42 C ATOM 458 CD GLU A 31 12.764 9.786 3.993 1.00 50.40 C ATOM 459 OE1 GLU A 31 12.257 9.162 4.950 1.00 21.03 O ATOM 460 OE2 GLU A 31 12.622 11.018 3.849 1.00 54.11 O ATOM 0 H GLU A 31 11.618 6.529 0.476 1.00 71.53 H new ATOM 0 HA GLU A 31 14.079 8.119 0.242 1.00 41.50 H new ATOM 0 HB2 GLU A 31 12.174 9.174 1.343 1.00 75.45 H new ATOM 0 HB3 GLU A 31 11.923 7.777 2.371 1.00 75.45 H new ATOM 0 HG2 GLU A 31 14.144 8.234 3.459 1.00 31.42 H new ATOM 0 HG3 GLU A 31 14.288 9.685 2.487 1.00 31.42 H new ATOM 467 N ASP A 32 13.733 5.674 2.476 1.00 34.23 N ATOM 468 CA ASP A 32 14.503 4.753 3.316 1.00 31.40 C ATOM 469 C ASP A 32 14.374 3.295 2.844 1.00 32.13 C ATOM 470 O ASP A 32 13.398 2.607 3.153 1.00 61.43 O ATOM 471 CB ASP A 32 14.077 4.883 4.786 1.00 62.44 C ATOM 472 CG ASP A 32 14.995 4.104 5.716 1.00 75.45 C ATOM 473 OD1 ASP A 32 16.153 4.540 5.909 1.00 30.51 O ATOM 474 OD2 ASP A 32 14.573 3.055 6.245 1.00 64.42 O ATOM 0 H ASP A 32 12.722 5.617 2.600 1.00 34.23 H new ATOM 0 HA ASP A 32 15.553 5.031 3.225 1.00 31.40 H new ATOM 0 HB2 ASP A 32 14.079 5.935 5.072 1.00 62.44 H new ATOM 0 HB3 ASP A 32 13.055 4.523 4.900 1.00 62.44 H new ATOM 479 N LYS A 33 15.360 2.846 2.070 1.00 31.50 N ATOM 480 CA LYS A 33 15.469 1.441 1.668 1.00 11.21 C ATOM 481 C LYS A 33 16.696 0.790 2.333 1.00 55.25 C ATOM 482 O LYS A 33 16.992 -0.384 2.110 1.00 60.44 O ATOM 483 CB LYS A 33 15.566 1.324 0.137 1.00 3.34 C ATOM 484 CG LYS A 33 14.328 1.829 -0.601 1.00 52.30 C ATOM 485 CD LYS A 33 14.462 1.730 -2.124 1.00 51.32 C ATOM 486 CE LYS A 33 14.488 0.286 -2.628 1.00 34.01 C ATOM 487 NZ LYS A 33 15.775 -0.408 -2.350 1.00 30.20 N ATOM 0 H LYS A 33 16.104 3.441 1.704 1.00 31.50 H new ATOM 0 HA LYS A 33 14.573 0.916 1.998 1.00 11.21 H new ATOM 0 HB2 LYS A 33 16.436 1.885 -0.206 1.00 3.34 H new ATOM 0 HB3 LYS A 33 15.735 0.280 -0.128 1.00 3.34 H new ATOM 0 HG2 LYS A 33 13.459 1.254 -0.279 1.00 52.30 H new ATOM 0 HG3 LYS A 33 14.144 2.867 -0.324 1.00 52.30 H new ATOM 0 HD2 LYS A 33 13.631 2.258 -2.592 1.00 51.32 H new ATOM 0 HD3 LYS A 33 15.376 2.235 -2.437 1.00 51.32 H new ATOM 0 HE2 LYS A 33 13.675 -0.270 -2.161 1.00 34.01 H new ATOM 0 HE3 LYS A 33 14.304 0.279 -3.702 1.00 34.01 H new ATOM 0 HZ1 LYS A 33 16.089 -0.912 -3.204 1.00 30.20 H new ATOM 0 HZ2 LYS A 33 16.495 0.291 -2.077 1.00 30.20 H new ATOM 0 HZ3 LYS A 33 15.642 -1.089 -1.575 1.00 30.20 H new ATOM 501 N ALA A 34 17.404 1.575 3.152 1.00 63.33 N ATOM 502 CA ALA A 34 18.577 1.092 3.887 1.00 3.54 C ATOM 503 C ALA A 34 18.223 -0.085 4.808 1.00 0.24 C ATOM 504 O ALA A 34 19.043 -0.974 5.041 1.00 5.23 O ATOM 505 CB ALA A 34 19.194 2.229 4.696 1.00 65.11 C ATOM 0 H ALA A 34 17.182 2.556 3.323 1.00 63.33 H new ATOM 0 HA ALA A 34 19.304 0.734 3.158 1.00 3.54 H new ATOM 0 HB1 ALA A 34 20.064 1.859 5.238 1.00 65.11 H new ATOM 0 HB2 ALA A 34 19.499 3.030 4.023 1.00 65.11 H new ATOM 0 HB3 ALA A 34 18.460 2.611 5.406 1.00 65.11 H new ATOM 511 N PHE A 35 17.001 -0.078 5.339 1.00 0.41 N ATOM 512 CA PHE A 35 16.511 -1.183 6.168 1.00 4.00 C ATOM 513 C PHE A 35 15.798 -2.240 5.302 1.00 4.31 C ATOM 514 O PHE A 35 14.784 -1.950 4.663 1.00 51.34 O ATOM 515 CB PHE A 35 15.563 -0.655 7.253 1.00 72.23 C ATOM 516 CG PHE A 35 15.081 -1.721 8.206 1.00 22.44 C ATOM 517 CD1 PHE A 35 15.887 -2.152 9.251 1.00 12.34 C ATOM 518 CD2 PHE A 35 13.824 -2.291 8.059 1.00 73.30 C ATOM 519 CE1 PHE A 35 15.452 -3.129 10.126 1.00 13.44 C ATOM 520 CE2 PHE A 35 13.384 -3.268 8.932 1.00 31.24 C ATOM 521 CZ PHE A 35 14.198 -3.687 9.965 1.00 24.50 C ATOM 0 H PHE A 35 16.331 0.680 5.211 1.00 0.41 H new ATOM 0 HA PHE A 35 17.367 -1.656 6.650 1.00 4.00 H new ATOM 0 HB2 PHE A 35 16.072 0.124 7.820 1.00 72.23 H new ATOM 0 HB3 PHE A 35 14.701 -0.190 6.775 1.00 72.23 H new ATOM 0 HD1 PHE A 35 16.867 -1.718 9.382 1.00 12.34 H new ATOM 0 HD2 PHE A 35 13.182 -1.967 7.253 1.00 73.30 H new ATOM 0 HE1 PHE A 35 16.090 -3.456 10.934 1.00 13.44 H new ATOM 0 HE2 PHE A 35 12.404 -3.703 8.806 1.00 31.24 H new ATOM 0 HZ PHE A 35 13.855 -4.451 10.647 1.00 24.50 H new ATOM 531 N PRO A 36 16.323 -3.482 5.262 1.00 44.53 N ATOM 532 CA PRO A 36 15.746 -4.561 4.440 1.00 74.24 C ATOM 533 C PRO A 36 14.297 -4.910 4.828 1.00 43.05 C ATOM 534 O PRO A 36 14.049 -5.506 5.876 1.00 32.14 O ATOM 535 CB PRO A 36 16.682 -5.760 4.697 1.00 3.24 C ATOM 536 CG PRO A 36 17.940 -5.160 5.230 1.00 13.30 C ATOM 537 CD PRO A 36 17.517 -3.938 5.997 1.00 52.44 C ATOM 0 HA PRO A 36 15.684 -4.269 3.392 1.00 74.24 H new ATOM 0 HB2 PRO A 36 16.244 -6.457 5.411 1.00 3.24 H new ATOM 0 HB3 PRO A 36 16.869 -6.319 3.780 1.00 3.24 H new ATOM 0 HG2 PRO A 36 18.466 -5.864 5.875 1.00 13.30 H new ATOM 0 HG3 PRO A 36 18.622 -4.898 4.421 1.00 13.30 H new ATOM 0 HD2 PRO A 36 17.286 -4.173 7.036 1.00 52.44 H new ATOM 0 HD3 PRO A 36 18.298 -3.178 6.009 1.00 52.44 H new ATOM 545 N ARG A 37 13.342 -4.501 3.991 1.00 50.13 N ATOM 546 CA ARG A 37 11.936 -4.872 4.187 1.00 54.10 C ATOM 547 C ARG A 37 11.620 -6.203 3.486 1.00 51.14 C ATOM 548 O ARG A 37 11.703 -7.266 4.101 1.00 4.31 O ATOM 549 CB ARG A 37 11.005 -3.754 3.685 1.00 50.43 C ATOM 550 CG ARG A 37 11.040 -2.486 4.535 1.00 45.44 C ATOM 551 CD ARG A 37 10.725 -2.788 5.997 1.00 35.54 C ATOM 552 NE ARG A 37 9.559 -3.658 6.125 1.00 30.44 N ATOM 553 CZ ARG A 37 9.402 -4.553 7.060 1.00 52.20 C ATOM 554 NH1 ARG A 37 10.272 -4.679 8.011 1.00 33.43 N ATOM 555 NH2 ARG A 37 8.366 -5.323 7.034 1.00 34.10 N ATOM 0 H ARG A 37 13.513 -3.915 3.174 1.00 50.13 H new ATOM 0 HA ARG A 37 11.764 -5.004 5.255 1.00 54.10 H new ATOM 0 HB2 ARG A 37 11.279 -3.500 2.661 1.00 50.43 H new ATOM 0 HB3 ARG A 37 9.983 -4.132 3.657 1.00 50.43 H new ATOM 0 HG2 ARG A 37 12.024 -2.024 4.461 1.00 45.44 H new ATOM 0 HG3 ARG A 37 10.320 -1.766 4.147 1.00 45.44 H new ATOM 0 HD2 ARG A 37 11.587 -3.262 6.466 1.00 35.54 H new ATOM 0 HD3 ARG A 37 10.545 -1.855 6.532 1.00 35.54 H new ATOM 0 HE ARG A 37 8.815 -3.558 5.434 1.00 30.44 H new ATOM 0 HH11 ARG A 37 11.093 -4.074 8.035 1.00 33.43 H new ATOM 0 HH12 ARG A 37 10.137 -5.383 8.736 1.00 33.43 H new ATOM 0 HH21 ARG A 37 7.679 -5.228 6.286 1.00 34.10 H new ATOM 0 HH22 ARG A 37 8.235 -6.026 7.761 1.00 34.10 H new ATOM 569 N LEU A 38 11.266 -6.134 2.199 1.00 50.40 N ATOM 570 CA LEU A 38 11.055 -7.334 1.371 1.00 60.33 C ATOM 571 C LEU A 38 10.087 -8.345 2.024 1.00 31.33 C ATOM 572 O LEU A 38 10.160 -9.548 1.759 1.00 4.43 O ATOM 573 CB LEU A 38 12.405 -8.014 1.060 1.00 61.21 C ATOM 574 CG LEU A 38 13.378 -7.215 0.163 1.00 72.40 C ATOM 575 CD1 LEU A 38 12.689 -6.749 -1.116 1.00 21.21 C ATOM 576 CD2 LEU A 38 13.985 -6.030 0.913 1.00 61.23 C ATOM 0 H LEU A 38 11.118 -5.256 1.702 1.00 50.40 H new ATOM 0 HA LEU A 38 10.591 -7.001 0.442 1.00 60.33 H new ATOM 0 HB2 LEU A 38 12.906 -8.229 2.004 1.00 61.21 H new ATOM 0 HB3 LEU A 38 12.204 -8.972 0.580 1.00 61.21 H new ATOM 0 HG LEU A 38 14.191 -7.886 -0.114 1.00 72.40 H new ATOM 0 HD11 LEU A 38 13.397 -6.190 -1.728 1.00 21.21 H new ATOM 0 HD12 LEU A 38 12.333 -7.615 -1.674 1.00 21.21 H new ATOM 0 HD13 LEU A 38 11.844 -6.109 -0.862 1.00 21.21 H new ATOM 0 HD21 LEU A 38 14.664 -5.491 0.253 1.00 61.23 H new ATOM 0 HD22 LEU A 38 13.190 -5.361 1.241 1.00 61.23 H new ATOM 0 HD23 LEU A 38 14.535 -6.392 1.781 1.00 61.23 H new ATOM 588 N GLU A 39 9.166 -7.841 2.846 1.00 4.42 N ATOM 589 CA GLU A 39 8.177 -8.688 3.534 1.00 52.42 C ATOM 590 C GLU A 39 7.314 -9.483 2.543 1.00 31.13 C ATOM 591 O GLU A 39 6.853 -10.583 2.858 1.00 0.24 O ATOM 592 CB GLU A 39 7.273 -7.850 4.459 1.00 4.00 C ATOM 593 CG GLU A 39 6.539 -6.693 3.772 1.00 42.33 C ATOM 594 CD GLU A 39 7.429 -5.476 3.557 1.00 61.53 C ATOM 595 OE1 GLU A 39 7.548 -4.658 4.494 1.00 34.32 O ATOM 596 OE2 GLU A 39 8.036 -5.358 2.470 1.00 0.05 O ATOM 0 H GLU A 39 9.080 -6.846 3.056 1.00 4.42 H new ATOM 0 HA GLU A 39 8.740 -9.398 4.139 1.00 52.42 H new ATOM 0 HB2 GLU A 39 6.534 -8.509 4.915 1.00 4.00 H new ATOM 0 HB3 GLU A 39 7.882 -7.445 5.268 1.00 4.00 H new ATOM 0 HG2 GLU A 39 6.156 -7.032 2.810 1.00 42.33 H new ATOM 0 HG3 GLU A 39 5.678 -6.406 4.375 1.00 42.33 H new ATOM 603 N GLU A 40 7.087 -8.903 1.359 1.00 1.25 N ATOM 604 CA GLU A 40 6.378 -9.574 0.253 1.00 10.34 C ATOM 605 C GLU A 40 4.851 -9.624 0.471 1.00 24.34 C ATOM 606 O GLU A 40 4.081 -9.257 -0.420 1.00 41.33 O ATOM 607 CB GLU A 40 6.948 -10.988 0.023 1.00 24.20 C ATOM 608 CG GLU A 40 6.305 -11.748 -1.132 1.00 25.43 C ATOM 609 CD GLU A 40 6.946 -13.109 -1.365 1.00 3.21 C ATOM 610 OE1 GLU A 40 6.896 -13.962 -0.452 1.00 64.41 O ATOM 611 OE2 GLU A 40 7.518 -13.331 -2.454 1.00 33.32 O ATOM 0 H GLU A 40 7.388 -7.954 1.136 1.00 1.25 H new ATOM 0 HA GLU A 40 6.546 -8.977 -0.643 1.00 10.34 H new ATOM 0 HB2 GLU A 40 8.019 -10.909 -0.162 1.00 24.20 H new ATOM 0 HB3 GLU A 40 6.825 -11.569 0.937 1.00 24.20 H new ATOM 0 HG2 GLU A 40 5.243 -11.881 -0.928 1.00 25.43 H new ATOM 0 HG3 GLU A 40 6.383 -11.153 -2.042 1.00 25.43 H new ATOM 618 N ARG A 41 4.420 -10.075 1.646 1.00 14.30 N ATOM 619 CA ARG A 41 2.991 -10.149 1.976 1.00 0.22 C ATOM 620 C ARG A 41 2.375 -8.747 2.167 1.00 62.02 C ATOM 621 O ARG A 41 3.007 -7.845 2.711 1.00 60.41 O ATOM 622 CB ARG A 41 2.794 -10.996 3.238 1.00 11.22 C ATOM 623 CG ARG A 41 3.285 -12.433 3.090 1.00 61.12 C ATOM 624 CD ARG A 41 3.127 -13.222 4.386 1.00 42.51 C ATOM 625 NE ARG A 41 3.582 -14.607 4.248 1.00 20.53 N ATOM 626 CZ ARG A 41 4.403 -15.197 5.076 1.00 1.53 C ATOM 627 NH1 ARG A 41 4.915 -14.549 6.072 1.00 54.23 N ATOM 628 NH2 ARG A 41 4.720 -16.437 4.900 1.00 64.51 N ATOM 0 H ARG A 41 5.038 -10.397 2.391 1.00 14.30 H new ATOM 0 HA ARG A 41 2.475 -10.620 1.139 1.00 0.22 H new ATOM 0 HB2 ARG A 41 3.320 -10.524 4.068 1.00 11.22 H new ATOM 0 HB3 ARG A 41 1.735 -11.007 3.497 1.00 11.22 H new ATOM 0 HG2 ARG A 41 2.728 -12.927 2.294 1.00 61.12 H new ATOM 0 HG3 ARG A 41 4.333 -12.430 2.792 1.00 61.12 H new ATOM 0 HD2 ARG A 41 3.693 -12.733 5.179 1.00 42.51 H new ATOM 0 HD3 ARG A 41 2.080 -13.214 4.689 1.00 42.51 H new ATOM 0 HE ARG A 41 3.236 -15.146 3.454 1.00 20.53 H new ATOM 0 HH11 ARG A 41 4.679 -13.567 6.217 1.00 54.23 H new ATOM 0 HH12 ARG A 41 5.555 -15.020 6.712 1.00 54.23 H new ATOM 0 HH21 ARG A 41 4.329 -16.957 4.114 1.00 64.51 H new ATOM 0 HH22 ARG A 41 5.361 -16.896 5.547 1.00 64.51 H new ATOM 642 N HIS A 42 1.125 -8.583 1.729 1.00 34.15 N ATOM 643 CA HIS A 42 0.467 -7.267 1.731 1.00 2.05 C ATOM 644 C HIS A 42 -0.055 -6.865 3.125 1.00 70.31 C ATOM 645 O HIS A 42 0.177 -5.747 3.586 1.00 53.41 O ATOM 646 CB HIS A 42 -0.708 -7.264 0.740 1.00 74.02 C ATOM 647 CG HIS A 42 -0.345 -7.658 -0.661 1.00 63.04 C ATOM 648 ND1 HIS A 42 -0.812 -8.807 -1.263 1.00 33.45 N ATOM 649 CD2 HIS A 42 0.412 -7.034 -1.595 1.00 1.11 C ATOM 650 CE1 HIS A 42 -0.360 -8.872 -2.497 1.00 24.10 C ATOM 651 NE2 HIS A 42 0.382 -7.811 -2.726 1.00 42.21 N ATOM 0 H HIS A 42 0.546 -9.341 1.368 1.00 34.15 H new ATOM 0 HA HIS A 42 1.222 -6.539 1.434 1.00 2.05 H new ATOM 0 HB2 HIS A 42 -1.477 -7.944 1.107 1.00 74.02 H new ATOM 0 HB3 HIS A 42 -1.147 -6.267 0.721 1.00 74.02 H new ATOM 0 HD2 HIS A 42 0.940 -6.100 -1.473 1.00 1.11 H new ATOM 0 HE1 HIS A 42 -0.564 -9.664 -3.203 1.00 24.10 H new ATOM 0 HE2 HIS A 42 0.858 -7.599 -3.603 1.00 42.21 H new ATOM 660 N GLN A 43 -0.750 -7.787 3.791 1.00 1.54 N ATOM 661 CA GLN A 43 -1.489 -7.484 5.030 1.00 1.30 C ATOM 662 C GLN A 43 -0.607 -6.865 6.136 1.00 2.05 C ATOM 663 O GLN A 43 -1.050 -5.978 6.870 1.00 74.22 O ATOM 664 CB GLN A 43 -2.163 -8.764 5.554 1.00 34.40 C ATOM 665 CG GLN A 43 -2.985 -8.560 6.824 1.00 42.25 C ATOM 666 CD GLN A 43 -3.687 -9.825 7.304 1.00 41.30 C ATOM 667 OE1 GLN A 43 -4.095 -10.676 6.382 1.00 4.02 O flip ATOM 668 NE2 GLN A 43 -3.879 -10.025 8.497 1.00 42.03 N flip ATOM 0 H GLN A 43 -0.821 -8.760 3.495 1.00 1.54 H new ATOM 0 HA GLN A 43 -2.237 -6.733 4.775 1.00 1.30 H new ATOM 0 HB2 GLN A 43 -2.811 -9.166 4.775 1.00 34.40 H new ATOM 0 HB3 GLN A 43 -1.395 -9.513 5.747 1.00 34.40 H new ATOM 0 HG2 GLN A 43 -2.331 -8.194 7.616 1.00 42.25 H new ATOM 0 HG3 GLN A 43 -3.731 -7.786 6.644 1.00 42.25 H new ATOM 0 HE21 GLN A 43 -3.552 -9.349 9.187 1.00 42.03 H new ATOM 0 HE22 GLN A 43 -4.366 -10.868 8.801 1.00 42.03 H new ATOM 677 N VAL A 44 0.637 -7.319 6.241 1.00 21.24 N ATOM 678 CA VAL A 44 1.531 -6.915 7.341 1.00 4.03 C ATOM 679 C VAL A 44 1.946 -5.427 7.290 1.00 12.23 C ATOM 680 O VAL A 44 2.325 -4.848 8.310 1.00 5.24 O ATOM 681 CB VAL A 44 2.805 -7.795 7.359 1.00 40.21 C ATOM 682 CG1 VAL A 44 2.444 -9.262 7.594 1.00 73.22 C ATOM 683 CG2 VAL A 44 3.597 -7.629 6.061 1.00 4.23 C ATOM 0 H VAL A 44 1.059 -7.970 5.579 1.00 21.24 H new ATOM 0 HA VAL A 44 0.954 -7.058 8.255 1.00 4.03 H new ATOM 0 HB VAL A 44 3.437 -7.465 8.184 1.00 40.21 H new ATOM 0 HG11 VAL A 44 3.353 -9.863 7.603 1.00 73.22 H new ATOM 0 HG12 VAL A 44 1.933 -9.362 8.552 1.00 73.22 H new ATOM 0 HG13 VAL A 44 1.788 -9.608 6.795 1.00 73.22 H new ATOM 0 HG21 VAL A 44 4.488 -8.256 6.096 1.00 4.23 H new ATOM 0 HG22 VAL A 44 2.976 -7.926 5.216 1.00 4.23 H new ATOM 0 HG23 VAL A 44 3.892 -6.586 5.946 1.00 4.23 H new ATOM 693 N ILE A 45 1.860 -4.810 6.113 1.00 12.41 N ATOM 694 CA ILE A 45 2.351 -3.435 5.913 1.00 53.10 C ATOM 695 C ILE A 45 1.521 -2.383 6.688 1.00 50.12 C ATOM 696 O ILE A 45 2.034 -1.323 7.064 1.00 11.52 O ATOM 697 CB ILE A 45 2.370 -3.080 4.401 1.00 35.12 C ATOM 698 CG1 ILE A 45 3.193 -4.123 3.621 1.00 72.03 C ATOM 699 CG2 ILE A 45 2.930 -1.674 4.171 1.00 74.33 C ATOM 700 CD1 ILE A 45 3.209 -3.905 2.122 1.00 23.11 C ATOM 0 H ILE A 45 1.456 -5.235 5.279 1.00 12.41 H new ATOM 0 HA ILE A 45 3.365 -3.406 6.312 1.00 53.10 H new ATOM 0 HB ILE A 45 1.344 -3.095 4.035 1.00 35.12 H new ATOM 0 HG12 ILE A 45 4.219 -4.110 3.990 1.00 72.03 H new ATOM 0 HG13 ILE A 45 2.792 -5.115 3.829 1.00 72.03 H new ATOM 0 HG21 ILE A 45 2.931 -1.453 3.104 1.00 74.33 H new ATOM 0 HG22 ILE A 45 2.309 -0.945 4.692 1.00 74.33 H new ATOM 0 HG23 ILE A 45 3.949 -1.621 4.554 1.00 74.33 H new ATOM 0 HD11 ILE A 45 3.810 -4.681 1.648 1.00 23.11 H new ATOM 0 HD12 ILE A 45 2.190 -3.949 1.737 1.00 23.11 H new ATOM 0 HD13 ILE A 45 3.639 -2.928 1.901 1.00 23.11 H new ATOM 712 N ARG A 46 0.247 -2.691 6.951 1.00 55.12 N ATOM 713 CA ARG A 46 -0.679 -1.735 7.587 1.00 63.40 C ATOM 714 C ARG A 46 -0.164 -1.214 8.945 1.00 70.21 C ATOM 715 O ARG A 46 -0.322 -0.033 9.271 1.00 43.20 O ATOM 716 CB ARG A 46 -2.057 -2.385 7.787 1.00 44.50 C ATOM 717 CG ARG A 46 -3.110 -1.434 8.356 1.00 73.21 C ATOM 718 CD ARG A 46 -4.421 -2.150 8.676 1.00 52.11 C ATOM 719 NE ARG A 46 -4.941 -2.891 7.530 1.00 42.52 N ATOM 720 CZ ARG A 46 -5.952 -2.513 6.800 1.00 73.44 C ATOM 721 NH1 ARG A 46 -6.600 -1.428 7.080 1.00 51.20 N ATOM 722 NH2 ARG A 46 -6.323 -3.240 5.800 1.00 33.11 N ATOM 0 H ARG A 46 -0.172 -3.596 6.735 1.00 55.12 H new ATOM 0 HA ARG A 46 -0.754 -0.882 6.913 1.00 63.40 H new ATOM 0 HB2 ARG A 46 -2.409 -2.771 6.830 1.00 44.50 H new ATOM 0 HB3 ARG A 46 -1.952 -3.239 8.456 1.00 44.50 H new ATOM 0 HG2 ARG A 46 -2.723 -0.966 9.261 1.00 73.21 H new ATOM 0 HG3 ARG A 46 -3.300 -0.634 7.640 1.00 73.21 H new ATOM 0 HD2 ARG A 46 -4.264 -2.836 9.509 1.00 52.11 H new ATOM 0 HD3 ARG A 46 -5.162 -1.419 9.000 1.00 52.11 H new ATOM 0 HE ARG A 46 -4.480 -3.767 7.283 1.00 42.52 H new ATOM 0 HH11 ARG A 46 -6.321 -0.859 7.879 1.00 51.20 H new ATOM 0 HH12 ARG A 46 -7.390 -1.142 6.501 1.00 51.20 H new ATOM 0 HH21 ARG A 46 -5.826 -4.104 5.586 1.00 33.11 H new ATOM 0 HH22 ARG A 46 -7.114 -2.950 5.224 1.00 33.11 H new ATOM 736 N ALA A 47 0.462 -2.097 9.722 1.00 32.01 N ATOM 737 CA ALA A 47 0.869 -1.788 11.105 1.00 4.10 C ATOM 738 C ALA A 47 1.873 -0.623 11.203 1.00 42.12 C ATOM 739 O ALA A 47 2.062 -0.051 12.276 1.00 23.41 O ATOM 740 CB ALA A 47 1.453 -3.037 11.763 1.00 42.20 C ATOM 0 H ALA A 47 0.703 -3.041 9.420 1.00 32.01 H new ATOM 0 HA ALA A 47 -0.030 -1.466 11.631 1.00 4.10 H new ATOM 0 HB1 ALA A 47 1.752 -2.804 12.785 1.00 42.20 H new ATOM 0 HB2 ALA A 47 0.702 -3.826 11.776 1.00 42.20 H new ATOM 0 HB3 ALA A 47 2.322 -3.373 11.198 1.00 42.20 H new ATOM 746 N TYR A 48 2.517 -0.273 10.091 1.00 13.12 N ATOM 747 CA TYR A 48 3.537 0.785 10.096 1.00 21.40 C ATOM 748 C TYR A 48 2.927 2.189 9.962 1.00 73.32 C ATOM 749 O TYR A 48 3.296 3.109 10.701 1.00 13.04 O ATOM 750 CB TYR A 48 4.566 0.525 8.989 1.00 52.23 C ATOM 751 CG TYR A 48 5.361 -0.743 9.233 1.00 33.02 C ATOM 752 CD1 TYR A 48 6.362 -0.777 10.199 1.00 5.12 C ATOM 753 CD2 TYR A 48 5.094 -1.912 8.526 1.00 35.40 C ATOM 754 CE1 TYR A 48 7.075 -1.930 10.448 1.00 51.10 C ATOM 755 CE2 TYR A 48 5.799 -3.073 8.777 1.00 44.24 C ATOM 756 CZ TYR A 48 6.788 -3.075 9.738 1.00 50.12 C ATOM 757 OH TYR A 48 7.486 -4.231 10.000 1.00 33.04 O ATOM 0 H TYR A 48 2.355 -0.700 9.179 1.00 13.12 H new ATOM 0 HA TYR A 48 4.037 0.756 11.064 1.00 21.40 H new ATOM 0 HB2 TYR A 48 4.054 0.452 8.029 1.00 52.23 H new ATOM 0 HB3 TYR A 48 5.248 1.373 8.923 1.00 52.23 H new ATOM 0 HD1 TYR A 48 6.584 0.116 10.764 1.00 5.12 H new ATOM 0 HD2 TYR A 48 4.323 -1.911 7.769 1.00 35.40 H new ATOM 0 HE1 TYR A 48 7.854 -1.936 11.196 1.00 51.10 H new ATOM 0 HE2 TYR A 48 5.577 -3.974 8.224 1.00 44.24 H new ATOM 0 HH TYR A 48 7.163 -4.948 9.415 1.00 33.04 H new ATOM 767 N VAL A 49 1.995 2.363 9.027 1.00 55.42 N ATOM 768 CA VAL A 49 1.319 3.657 8.862 1.00 72.12 C ATOM 769 C VAL A 49 0.364 3.940 10.030 1.00 42.13 C ATOM 770 O VAL A 49 0.342 5.048 10.568 1.00 21.33 O ATOM 771 CB VAL A 49 0.557 3.750 7.516 1.00 22.13 C ATOM 772 CG1 VAL A 49 1.545 3.761 6.352 1.00 22.23 C ATOM 773 CG2 VAL A 49 -0.446 2.603 7.367 1.00 34.24 C ATOM 0 H VAL A 49 1.691 1.637 8.378 1.00 55.42 H new ATOM 0 HA VAL A 49 2.100 4.417 8.857 1.00 72.12 H new ATOM 0 HB VAL A 49 -0.006 4.683 7.506 1.00 22.13 H new ATOM 0 HG11 VAL A 49 0.998 3.827 5.411 1.00 22.23 H new ATOM 0 HG12 VAL A 49 2.209 4.620 6.446 1.00 22.23 H new ATOM 0 HG13 VAL A 49 2.134 2.844 6.366 1.00 22.23 H new ATOM 0 HG21 VAL A 49 -0.965 2.695 6.413 1.00 34.24 H new ATOM 0 HG22 VAL A 49 0.083 1.650 7.402 1.00 34.24 H new ATOM 0 HG23 VAL A 49 -1.171 2.645 8.180 1.00 34.24 H new ATOM 783 N MET A 50 -0.403 2.928 10.439 1.00 11.25 N ATOM 784 CA MET A 50 -1.284 3.052 11.606 1.00 30.32 C ATOM 785 C MET A 50 -0.478 2.908 12.907 1.00 74.52 C ATOM 786 O MET A 50 -0.656 1.958 13.671 1.00 25.13 O ATOM 787 CB MET A 50 -2.410 2.008 11.545 1.00 0.42 C ATOM 788 CG MET A 50 -3.387 2.230 10.397 1.00 44.24 C ATOM 789 SD MET A 50 -4.666 0.960 10.314 1.00 64.41 S ATOM 790 CE MET A 50 -5.681 1.578 8.970 1.00 63.35 C ATOM 0 H MET A 50 -0.434 2.016 9.983 1.00 11.25 H new ATOM 0 HA MET A 50 -1.737 4.043 11.593 1.00 30.32 H new ATOM 0 HB2 MET A 50 -1.969 1.016 11.449 1.00 0.42 H new ATOM 0 HB3 MET A 50 -2.959 2.023 12.486 1.00 0.42 H new ATOM 0 HG2 MET A 50 -3.858 3.207 10.510 1.00 44.24 H new ATOM 0 HG3 MET A 50 -2.837 2.248 9.456 1.00 44.24 H new ATOM 0 HE1 MET A 50 -6.726 1.590 9.279 1.00 63.35 H new ATOM 0 HE2 MET A 50 -5.367 2.590 8.712 1.00 63.35 H new ATOM 0 HE3 MET A 50 -5.567 0.930 8.101 1.00 63.35 H new ATOM 800 N SER A 51 0.414 3.869 13.133 1.00 34.41 N ATOM 801 CA SER A 51 1.325 3.859 14.286 1.00 41.53 C ATOM 802 C SER A 51 2.215 5.106 14.279 1.00 15.02 C ATOM 803 O SER A 51 2.192 5.908 15.209 1.00 21.11 O ATOM 804 CB SER A 51 2.216 2.607 14.283 1.00 33.21 C ATOM 805 OG SER A 51 3.131 2.623 15.371 1.00 72.10 O ATOM 0 H SER A 51 0.530 4.679 12.524 1.00 34.41 H new ATOM 0 HA SER A 51 0.710 3.852 15.186 1.00 41.53 H new ATOM 0 HB2 SER A 51 1.593 1.714 14.342 1.00 33.21 H new ATOM 0 HB3 SER A 51 2.766 2.551 13.343 1.00 33.21 H new ATOM 0 HG SER A 51 3.684 1.814 15.345 1.00 72.10 H new ATOM 811 N ASN A 52 2.996 5.271 13.210 1.00 72.33 N ATOM 812 CA ASN A 52 3.908 6.416 13.091 1.00 42.33 C ATOM 813 C ASN A 52 3.216 7.640 12.465 1.00 11.14 C ATOM 814 O ASN A 52 3.362 8.762 12.947 1.00 71.30 O ATOM 815 CB ASN A 52 5.140 6.034 12.261 1.00 62.33 C ATOM 816 CG ASN A 52 5.889 4.854 12.853 1.00 31.04 C ATOM 817 OD1 ASN A 52 6.739 5.015 13.721 1.00 24.32 O ATOM 818 ND2 ASN A 52 5.588 3.661 12.381 1.00 64.45 N ATOM 0 H ASN A 52 3.017 4.631 12.416 1.00 72.33 H new ATOM 0 HA ASN A 52 4.219 6.688 14.100 1.00 42.33 H new ATOM 0 HB2 ASN A 52 4.830 5.792 11.244 1.00 62.33 H new ATOM 0 HB3 ASN A 52 5.810 6.891 12.194 1.00 62.33 H new ATOM 0 HD21 ASN A 52 6.068 2.835 12.738 1.00 64.45 H new ATOM 0 HD22 ASN A 52 4.875 3.564 11.658 1.00 64.45 H new ATOM 825 N TYR A 53 2.462 7.415 11.390 1.00 42.42 N ATOM 826 CA TYR A 53 1.827 8.511 10.644 1.00 70.45 C ATOM 827 C TYR A 53 0.353 8.680 11.046 1.00 52.22 C ATOM 828 O TYR A 53 -0.431 7.731 10.997 1.00 60.51 O ATOM 829 CB TYR A 53 1.962 8.243 9.139 1.00 61.01 C ATOM 830 CG TYR A 53 3.386 7.896 8.744 1.00 71.55 C ATOM 831 CD1 TYR A 53 4.364 8.882 8.645 1.00 21.40 C ATOM 832 CD2 TYR A 53 3.760 6.578 8.504 1.00 53.42 C ATOM 833 CE1 TYR A 53 5.670 8.563 8.322 1.00 70.41 C ATOM 834 CE2 TYR A 53 5.061 6.252 8.173 1.00 2.44 C ATOM 835 CZ TYR A 53 6.014 7.247 8.086 1.00 52.45 C ATOM 836 OH TYR A 53 7.316 6.924 7.774 1.00 74.22 O ATOM 0 H TYR A 53 2.273 6.486 11.013 1.00 42.42 H new ATOM 0 HA TYR A 53 2.333 9.445 10.888 1.00 70.45 H new ATOM 0 HB2 TYR A 53 1.299 7.425 8.856 1.00 61.01 H new ATOM 0 HB3 TYR A 53 1.637 9.123 8.584 1.00 61.01 H new ATOM 0 HD1 TYR A 53 4.098 9.913 8.824 1.00 21.40 H new ATOM 0 HD2 TYR A 53 3.020 5.795 8.578 1.00 53.42 H new ATOM 0 HE1 TYR A 53 6.417 9.340 8.255 1.00 70.41 H new ATOM 0 HE2 TYR A 53 5.331 5.224 7.983 1.00 2.44 H new ATOM 0 HH TYR A 53 7.327 6.307 7.013 1.00 74.22 H new ATOM 846 N THR A 54 -0.017 9.891 11.452 1.00 41.34 N ATOM 847 CA THR A 54 -1.351 10.148 12.011 1.00 24.13 C ATOM 848 C THR A 54 -2.404 10.451 10.933 1.00 52.41 C ATOM 849 O THR A 54 -3.487 9.859 10.937 1.00 22.25 O ATOM 850 CB THR A 54 -1.324 11.327 13.013 1.00 41.12 C ATOM 851 OG1 THR A 54 -0.952 12.540 12.341 1.00 33.52 O ATOM 852 CG2 THR A 54 -0.347 11.055 14.155 1.00 62.12 C ATOM 0 H THR A 54 0.585 10.713 11.407 1.00 41.34 H new ATOM 0 HA THR A 54 -1.633 9.227 12.521 1.00 24.13 H new ATOM 0 HB THR A 54 -2.325 11.435 13.431 1.00 41.12 H new ATOM 0 HG1 THR A 54 -0.940 13.280 12.984 1.00 33.52 H new ATOM 0 HG21 THR A 54 -0.348 11.900 14.844 1.00 62.12 H new ATOM 0 HG22 THR A 54 -0.650 10.153 14.686 1.00 62.12 H new ATOM 0 HG23 THR A 54 0.656 10.918 13.751 1.00 62.12 H new ATOM 860 N ASP A 55 -2.089 11.369 10.017 1.00 10.21 N ATOM 861 CA ASP A 55 -3.074 11.858 9.040 1.00 42.45 C ATOM 862 C ASP A 55 -3.606 10.742 8.118 1.00 64.14 C ATOM 863 O ASP A 55 -2.866 9.860 7.670 1.00 13.21 O ATOM 864 CB ASP A 55 -2.494 13.003 8.202 1.00 73.54 C ATOM 865 CG ASP A 55 -3.577 13.722 7.405 1.00 12.11 C ATOM 866 OD1 ASP A 55 -3.939 13.236 6.315 1.00 70.14 O ATOM 867 OD2 ASP A 55 -4.090 14.756 7.884 1.00 21.03 O ATOM 0 H ASP A 55 -1.164 11.790 9.928 1.00 10.21 H new ATOM 0 HA ASP A 55 -3.920 12.230 9.618 1.00 42.45 H new ATOM 0 HB2 ASP A 55 -1.991 13.715 8.857 1.00 73.54 H new ATOM 0 HB3 ASP A 55 -1.741 12.609 7.520 1.00 73.54 H new ATOM 872 N HIS A 56 -4.901 10.830 7.818 1.00 44.04 N ATOM 873 CA HIS A 56 -5.616 9.822 7.028 1.00 61.21 C ATOM 874 C HIS A 56 -5.030 9.628 5.615 1.00 2.12 C ATOM 875 O HIS A 56 -5.072 8.526 5.074 1.00 13.14 O ATOM 876 CB HIS A 56 -7.100 10.207 6.922 1.00 20.43 C ATOM 877 CG HIS A 56 -7.344 11.496 6.183 1.00 41.13 C ATOM 878 ND1 HIS A 56 -7.173 12.741 6.751 1.00 11.34 N ATOM 879 CD2 HIS A 56 -7.735 11.723 4.906 1.00 23.23 C ATOM 880 CE1 HIS A 56 -7.446 13.671 5.859 1.00 14.31 C ATOM 881 NE2 HIS A 56 -7.788 13.083 4.735 1.00 30.23 N ATOM 0 H HIS A 56 -5.490 11.607 8.117 1.00 44.04 H new ATOM 0 HA HIS A 56 -5.501 8.872 7.551 1.00 61.21 H new ATOM 0 HB2 HIS A 56 -7.639 9.404 6.419 1.00 20.43 H new ATOM 0 HB3 HIS A 56 -7.516 10.291 7.926 1.00 20.43 H new ATOM 0 HD2 HIS A 56 -7.962 10.974 4.162 1.00 23.23 H new ATOM 0 HE1 HIS A 56 -7.397 14.737 6.024 1.00 14.31 H new ATOM 0 HE2 HIS A 56 -8.051 13.561 3.873 1.00 30.23 H new ATOM 890 N GLN A 57 -4.497 10.696 5.019 1.00 65.31 N ATOM 891 CA GLN A 57 -3.984 10.638 3.641 1.00 55.32 C ATOM 892 C GLN A 57 -2.815 9.645 3.508 1.00 20.24 C ATOM 893 O GLN A 57 -2.810 8.791 2.619 1.00 61.12 O ATOM 894 CB GLN A 57 -3.538 12.033 3.173 1.00 23.31 C ATOM 895 CG GLN A 57 -4.649 13.084 3.158 1.00 21.21 C ATOM 896 CD GLN A 57 -5.719 12.835 2.099 1.00 32.13 C ATOM 897 OE1 GLN A 57 -6.016 11.702 1.736 1.00 75.25 O ATOM 898 NE2 GLN A 57 -6.321 13.900 1.607 1.00 53.43 N ATOM 0 H GLN A 57 -4.408 11.610 5.463 1.00 65.31 H new ATOM 0 HA GLN A 57 -4.798 10.287 3.007 1.00 55.32 H new ATOM 0 HB2 GLN A 57 -2.735 12.381 3.823 1.00 23.31 H new ATOM 0 HB3 GLN A 57 -3.121 11.949 2.169 1.00 23.31 H new ATOM 0 HG2 GLN A 57 -5.122 13.113 4.139 1.00 21.21 H new ATOM 0 HG3 GLN A 57 -4.206 14.065 2.989 1.00 21.21 H new ATOM 0 HE21 GLN A 57 -6.054 14.831 1.927 1.00 53.43 H new ATOM 0 HE22 GLN A 57 -7.054 13.793 0.906 1.00 53.43 H new ATOM 907 N LEU A 58 -1.833 9.762 4.400 1.00 22.32 N ATOM 908 CA LEU A 58 -0.653 8.883 4.380 1.00 55.14 C ATOM 909 C LEU A 58 -1.043 7.419 4.636 1.00 63.44 C ATOM 910 O LEU A 58 -0.491 6.493 4.034 1.00 63.42 O ATOM 911 CB LEU A 58 0.362 9.346 5.434 1.00 65.11 C ATOM 912 CG LEU A 58 0.853 10.796 5.277 1.00 51.14 C ATOM 913 CD1 LEU A 58 1.838 11.159 6.387 1.00 31.20 C ATOM 914 CD2 LEU A 58 1.485 11.008 3.902 1.00 12.33 C ATOM 0 H LEU A 58 -1.826 10.455 5.148 1.00 22.32 H new ATOM 0 HA LEU A 58 -0.202 8.944 3.389 1.00 55.14 H new ATOM 0 HB2 LEU A 58 -0.087 9.236 6.421 1.00 65.11 H new ATOM 0 HB3 LEU A 58 1.225 8.681 5.401 1.00 65.11 H new ATOM 0 HG LEU A 58 -0.010 11.457 5.360 1.00 51.14 H new ATOM 0 HD11 LEU A 58 2.171 12.188 6.255 1.00 31.20 H new ATOM 0 HD12 LEU A 58 1.348 11.057 7.356 1.00 31.20 H new ATOM 0 HD13 LEU A 58 2.698 10.491 6.343 1.00 31.20 H new ATOM 0 HD21 LEU A 58 1.825 12.040 3.813 1.00 12.33 H new ATOM 0 HD22 LEU A 58 2.334 10.335 3.784 1.00 12.33 H new ATOM 0 HD23 LEU A 58 0.747 10.801 3.127 1.00 12.33 H new ATOM 926 N ILE A 59 -2.003 7.225 5.537 1.00 74.44 N ATOM 927 CA ILE A 59 -2.505 5.891 5.870 1.00 21.10 C ATOM 928 C ILE A 59 -3.273 5.268 4.690 1.00 62.35 C ATOM 929 O ILE A 59 -2.983 4.146 4.267 1.00 51.14 O ATOM 930 CB ILE A 59 -3.424 5.947 7.118 1.00 32.01 C ATOM 931 CG1 ILE A 59 -2.674 6.582 8.303 1.00 52.23 C ATOM 932 CG2 ILE A 59 -3.928 4.551 7.482 1.00 2.13 C ATOM 933 CD1 ILE A 59 -3.512 6.726 9.556 1.00 24.24 C ATOM 0 H ILE A 59 -2.453 7.980 6.054 1.00 74.44 H new ATOM 0 HA ILE A 59 -1.641 5.264 6.089 1.00 21.10 H new ATOM 0 HB ILE A 59 -4.289 6.567 6.883 1.00 32.01 H new ATOM 0 HG12 ILE A 59 -1.798 5.976 8.532 1.00 52.23 H new ATOM 0 HG13 ILE A 59 -2.312 7.566 8.005 1.00 52.23 H new ATOM 0 HG21 ILE A 59 -4.571 4.614 8.360 1.00 2.13 H new ATOM 0 HG22 ILE A 59 -4.494 4.139 6.647 1.00 2.13 H new ATOM 0 HG23 ILE A 59 -3.079 3.903 7.699 1.00 2.13 H new ATOM 0 HD11 ILE A 59 -2.912 7.181 10.344 1.00 24.24 H new ATOM 0 HD12 ILE A 59 -4.375 7.358 9.346 1.00 24.24 H new ATOM 0 HD13 ILE A 59 -3.853 5.743 9.881 1.00 24.24 H new ATOM 945 N GLU A 60 -4.241 6.015 4.154 1.00 33.32 N ATOM 946 CA GLU A 60 -5.056 5.551 3.022 1.00 75.23 C ATOM 947 C GLU A 60 -4.199 5.184 1.803 1.00 72.21 C ATOM 948 O GLU A 60 -4.362 4.104 1.233 1.00 54.43 O ATOM 949 CB GLU A 60 -6.101 6.614 2.632 1.00 0.11 C ATOM 950 CG GLU A 60 -7.499 6.329 3.173 1.00 64.24 C ATOM 951 CD GLU A 60 -8.115 5.072 2.571 1.00 10.10 C ATOM 952 OE1 GLU A 60 -8.667 5.153 1.451 1.00 44.11 O ATOM 953 OE2 GLU A 60 -8.050 3.999 3.205 1.00 34.20 O ATOM 0 H GLU A 60 -4.483 6.949 4.486 1.00 33.32 H new ATOM 0 HA GLU A 60 -5.569 4.647 3.349 1.00 75.23 H new ATOM 0 HB2 GLU A 60 -5.771 7.586 2.998 1.00 0.11 H new ATOM 0 HB3 GLU A 60 -6.149 6.682 1.545 1.00 0.11 H new ATOM 0 HG2 GLU A 60 -7.450 6.222 4.257 1.00 64.24 H new ATOM 0 HG3 GLU A 60 -8.146 7.181 2.965 1.00 64.24 H new ATOM 960 N THR A 61 -3.291 6.078 1.409 1.00 62.04 N ATOM 961 CA THR A 61 -2.392 5.828 0.268 1.00 3.54 C ATOM 962 C THR A 61 -1.692 4.464 0.391 1.00 72.54 C ATOM 963 O THR A 61 -1.383 3.815 -0.609 1.00 42.40 O ATOM 964 CB THR A 61 -1.318 6.942 0.143 1.00 51.32 C ATOM 965 OG1 THR A 61 -1.947 8.227 0.010 1.00 24.21 O ATOM 966 CG2 THR A 61 -0.405 6.705 -1.059 1.00 31.13 C ATOM 0 H THR A 61 -3.154 6.983 1.859 1.00 62.04 H new ATOM 0 HA THR A 61 -3.014 5.828 -0.627 1.00 3.54 H new ATOM 0 HB THR A 61 -0.714 6.917 1.050 1.00 51.32 H new ATOM 0 HG1 THR A 61 -2.289 8.516 0.882 1.00 24.21 H new ATOM 0 HG21 THR A 61 0.335 7.503 -1.117 1.00 31.13 H new ATOM 0 HG22 THR A 61 0.103 5.747 -0.947 1.00 31.13 H new ATOM 0 HG23 THR A 61 -1.000 6.696 -1.972 1.00 31.13 H new ATOM 974 N THR A 62 -1.471 4.026 1.628 1.00 73.41 N ATOM 975 CA THR A 62 -0.791 2.753 1.894 1.00 72.41 C ATOM 976 C THR A 62 -1.772 1.566 1.939 1.00 14.23 C ATOM 977 O THR A 62 -1.699 0.653 1.112 1.00 32.43 O ATOM 978 CB THR A 62 -0.005 2.809 3.227 1.00 73.04 C ATOM 979 OG1 THR A 62 0.895 3.930 3.222 1.00 45.01 O ATOM 980 CG2 THR A 62 0.787 1.525 3.457 1.00 64.14 C ATOM 0 H THR A 62 -1.753 4.533 2.467 1.00 73.41 H new ATOM 0 HA THR A 62 -0.099 2.598 1.066 1.00 72.41 H new ATOM 0 HB THR A 62 -0.727 2.920 4.036 1.00 73.04 H new ATOM 0 HG1 THR A 62 0.411 4.739 3.488 1.00 45.01 H new ATOM 0 HG21 THR A 62 1.328 1.595 4.401 1.00 64.14 H new ATOM 0 HG22 THR A 62 0.103 0.677 3.493 1.00 64.14 H new ATOM 0 HG23 THR A 62 1.497 1.384 2.642 1.00 64.14 H new ATOM 988 N ASN A 63 -2.704 1.578 2.899 1.00 30.01 N ATOM 989 CA ASN A 63 -3.599 0.429 3.112 1.00 52.14 C ATOM 990 C ASN A 63 -4.582 0.217 1.947 1.00 61.41 C ATOM 991 O ASN A 63 -5.109 -0.882 1.763 1.00 14.43 O ATOM 992 CB ASN A 63 -4.351 0.545 4.454 1.00 32.04 C ATOM 993 CG ASN A 63 -5.145 1.837 4.648 1.00 71.23 C ATOM 994 OD1 ASN A 63 -5.769 2.358 3.607 1.00 44.30 O flip ATOM 995 ND2 ASN A 63 -5.228 2.350 5.752 1.00 71.32 N flip ATOM 0 H ASN A 63 -2.859 2.360 3.535 1.00 30.01 H new ATOM 0 HA ASN A 63 -2.962 -0.454 3.151 1.00 52.14 H new ATOM 0 HB2 ASN A 63 -5.035 -0.299 4.543 1.00 32.04 H new ATOM 0 HB3 ASN A 63 -3.629 0.457 5.265 1.00 32.04 H new ATOM 0 HD21 ASN A 63 -4.740 1.935 6.545 1.00 71.32 H new ATOM 0 HD22 ASN A 63 -5.786 3.194 5.881 1.00 71.32 H new ATOM 1002 N ARG A 64 -4.825 1.267 1.158 1.00 15.13 N ATOM 1003 CA ARG A 64 -5.735 1.163 0.013 1.00 54.44 C ATOM 1004 C ARG A 64 -5.142 0.257 -1.070 1.00 13.44 C ATOM 1005 O ARG A 64 -5.809 -0.649 -1.566 1.00 2.31 O ATOM 1006 CB ARG A 64 -6.041 2.547 -0.573 1.00 14.23 C ATOM 1007 CG ARG A 64 -7.058 2.516 -1.710 1.00 62.13 C ATOM 1008 CD ARG A 64 -7.286 3.895 -2.314 1.00 51.34 C ATOM 1009 NE ARG A 64 -7.807 4.854 -1.341 1.00 33.33 N ATOM 1010 CZ ARG A 64 -8.387 5.980 -1.666 1.00 4.35 C ATOM 1011 NH1 ARG A 64 -8.622 6.266 -2.909 1.00 74.11 N ATOM 1012 NH2 ARG A 64 -8.766 6.802 -0.744 1.00 50.14 N ATOM 0 H ARG A 64 -4.410 2.190 1.288 1.00 15.13 H new ATOM 0 HA ARG A 64 -6.667 0.723 0.368 1.00 54.44 H new ATOM 0 HB2 ARG A 64 -6.415 3.194 0.221 1.00 14.23 H new ATOM 0 HB3 ARG A 64 -5.115 2.991 -0.937 1.00 14.23 H new ATOM 0 HG2 ARG A 64 -6.712 1.834 -2.486 1.00 62.13 H new ATOM 0 HG3 ARG A 64 -8.004 2.123 -1.338 1.00 62.13 H new ATOM 0 HD2 ARG A 64 -6.347 4.269 -2.721 1.00 51.34 H new ATOM 0 HD3 ARG A 64 -7.984 3.812 -3.147 1.00 51.34 H new ATOM 0 HE ARG A 64 -7.712 4.632 -0.350 1.00 33.33 H new ATOM 0 HH11 ARG A 64 -8.354 5.610 -3.643 1.00 74.11 H new ATOM 0 HH12 ARG A 64 -9.075 7.147 -3.153 1.00 74.11 H new ATOM 0 HH21 ARG A 64 -8.613 6.573 0.238 1.00 50.14 H new ATOM 0 HH22 ARG A 64 -9.218 7.680 -0.998 1.00 50.14 H new ATOM 1026 N ALA A 65 -3.880 0.505 -1.428 1.00 32.13 N ATOM 1027 CA ALA A 65 -3.173 -0.337 -2.398 1.00 20.24 C ATOM 1028 C ALA A 65 -3.239 -1.814 -1.985 1.00 41.03 C ATOM 1029 O ALA A 65 -3.523 -2.689 -2.803 1.00 0.12 O ATOM 1030 CB ALA A 65 -1.724 0.117 -2.535 1.00 12.54 C ATOM 0 H ALA A 65 -3.327 1.280 -1.062 1.00 32.13 H new ATOM 0 HA ALA A 65 -3.663 -0.233 -3.366 1.00 20.24 H new ATOM 0 HB1 ALA A 65 -1.211 -0.517 -3.258 1.00 12.54 H new ATOM 0 HB2 ALA A 65 -1.698 1.152 -2.876 1.00 12.54 H new ATOM 0 HB3 ALA A 65 -1.226 0.041 -1.568 1.00 12.54 H new ATOM 1036 N ILE A 66 -2.993 -2.073 -0.699 1.00 35.20 N ATOM 1037 CA ILE A 66 -3.135 -3.419 -0.129 1.00 70.41 C ATOM 1038 C ILE A 66 -4.526 -4.005 -0.429 1.00 20.43 C ATOM 1039 O ILE A 66 -4.652 -5.148 -0.876 1.00 0.00 O ATOM 1040 CB ILE A 66 -2.914 -3.396 1.408 1.00 73.43 C ATOM 1041 CG1 ILE A 66 -1.503 -2.880 1.740 1.00 25.12 C ATOM 1042 CG2 ILE A 66 -3.145 -4.782 2.014 1.00 31.32 C ATOM 1043 CD1 ILE A 66 -1.227 -2.759 3.226 1.00 2.12 C ATOM 0 H ILE A 66 -2.693 -1.366 -0.028 1.00 35.20 H new ATOM 0 HA ILE A 66 -2.376 -4.048 -0.594 1.00 70.41 H new ATOM 0 HB ILE A 66 -3.641 -2.714 1.849 1.00 73.43 H new ATOM 0 HG12 ILE A 66 -0.768 -3.552 1.297 1.00 25.12 H new ATOM 0 HG13 ILE A 66 -1.365 -1.904 1.274 1.00 25.12 H new ATOM 0 HG21 ILE A 66 -2.984 -4.740 3.091 1.00 31.32 H new ATOM 0 HG22 ILE A 66 -4.167 -5.102 1.812 1.00 31.32 H new ATOM 0 HG23 ILE A 66 -2.448 -5.494 1.571 1.00 31.32 H new ATOM 0 HD11 ILE A 66 -0.213 -2.389 3.379 1.00 2.12 H new ATOM 0 HD12 ILE A 66 -1.938 -2.064 3.673 1.00 2.12 H new ATOM 0 HD13 ILE A 66 -1.332 -3.737 3.696 1.00 2.12 H new ATOM 1055 N SER A 67 -5.563 -3.200 -0.191 1.00 42.44 N ATOM 1056 CA SER A 67 -6.953 -3.616 -0.437 1.00 31.34 C ATOM 1057 C SER A 67 -7.191 -3.947 -1.916 1.00 42.31 C ATOM 1058 O SER A 67 -7.791 -4.973 -2.246 1.00 60.31 O ATOM 1059 CB SER A 67 -7.924 -2.512 0.004 1.00 73.11 C ATOM 1060 OG SER A 67 -9.274 -2.888 -0.221 1.00 15.31 O ATOM 0 H SER A 67 -5.470 -2.252 0.173 1.00 42.44 H new ATOM 0 HA SER A 67 -7.133 -4.518 0.148 1.00 31.34 H new ATOM 0 HB2 SER A 67 -7.776 -2.297 1.062 1.00 73.11 H new ATOM 0 HB3 SER A 67 -7.705 -1.594 -0.541 1.00 73.11 H new ATOM 0 HG SER A 67 -9.868 -2.165 0.071 1.00 15.31 H new ATOM 1066 N LEU A 68 -6.708 -3.075 -2.802 1.00 33.22 N ATOM 1067 CA LEU A 68 -6.843 -3.282 -4.251 1.00 23.44 C ATOM 1068 C LEU A 68 -6.146 -4.572 -4.702 1.00 34.30 C ATOM 1069 O LEU A 68 -6.699 -5.336 -5.492 1.00 52.12 O ATOM 1070 CB LEU A 68 -6.293 -2.075 -5.035 1.00 43.01 C ATOM 1071 CG LEU A 68 -7.277 -0.903 -5.233 1.00 71.33 C ATOM 1072 CD1 LEU A 68 -7.771 -0.360 -3.897 1.00 15.02 C ATOM 1073 CD2 LEU A 68 -6.631 0.205 -6.065 1.00 41.35 C ATOM 0 H LEU A 68 -6.219 -2.217 -2.545 1.00 33.22 H new ATOM 0 HA LEU A 68 -7.907 -3.380 -4.467 1.00 23.44 H new ATOM 0 HB2 LEU A 68 -5.410 -1.701 -4.518 1.00 43.01 H new ATOM 0 HB3 LEU A 68 -5.966 -2.420 -6.016 1.00 43.01 H new ATOM 0 HG LEU A 68 -8.144 -1.281 -5.775 1.00 71.33 H new ATOM 0 HD11 LEU A 68 -8.462 0.464 -4.072 1.00 15.02 H new ATOM 0 HD12 LEU A 68 -8.282 -1.152 -3.349 1.00 15.02 H new ATOM 0 HD13 LEU A 68 -6.922 -0.004 -3.313 1.00 15.02 H new ATOM 0 HD21 LEU A 68 -7.340 1.023 -6.194 1.00 41.35 H new ATOM 0 HD22 LEU A 68 -5.742 0.573 -5.553 1.00 41.35 H new ATOM 0 HD23 LEU A 68 -6.350 -0.190 -7.042 1.00 41.35 H new ATOM 1085 N TYR A 69 -4.933 -4.815 -4.198 1.00 42.54 N ATOM 1086 CA TYR A 69 -4.199 -6.052 -4.515 1.00 45.43 C ATOM 1087 C TYR A 69 -5.009 -7.303 -4.133 1.00 5.15 C ATOM 1088 O TYR A 69 -4.942 -8.330 -4.813 1.00 53.21 O ATOM 1089 CB TYR A 69 -2.829 -6.072 -3.815 1.00 13.20 C ATOM 1090 CG TYR A 69 -1.815 -5.113 -4.418 1.00 21.12 C ATOM 1091 CD1 TYR A 69 -1.568 -5.111 -5.788 1.00 55.44 C ATOM 1092 CD2 TYR A 69 -1.096 -4.223 -3.623 1.00 33.03 C ATOM 1093 CE1 TYR A 69 -0.646 -4.249 -6.346 1.00 63.13 C ATOM 1094 CE2 TYR A 69 -0.172 -3.358 -4.177 1.00 3.54 C ATOM 1095 CZ TYR A 69 0.048 -3.377 -5.538 1.00 33.53 C ATOM 1096 OH TYR A 69 0.965 -2.518 -6.093 1.00 44.42 O ATOM 0 H TYR A 69 -4.438 -4.179 -3.573 1.00 42.54 H new ATOM 0 HA TYR A 69 -4.041 -6.068 -5.593 1.00 45.43 H new ATOM 0 HB2 TYR A 69 -2.966 -5.825 -2.762 1.00 13.20 H new ATOM 0 HB3 TYR A 69 -2.426 -7.084 -3.855 1.00 13.20 H new ATOM 0 HD1 TYR A 69 -2.107 -5.796 -6.425 1.00 55.44 H new ATOM 0 HD2 TYR A 69 -1.264 -4.209 -2.556 1.00 33.03 H new ATOM 0 HE1 TYR A 69 -0.470 -4.259 -7.411 1.00 63.13 H new ATOM 0 HE2 TYR A 69 0.375 -2.671 -3.548 1.00 3.54 H new ATOM 0 HH TYR A 69 0.866 -2.519 -7.068 1.00 44.42 H new ATOM 1106 N MET A 70 -5.779 -7.202 -3.049 1.00 72.34 N ATOM 1107 CA MET A 70 -6.666 -8.288 -2.619 1.00 21.43 C ATOM 1108 C MET A 70 -7.807 -8.500 -3.630 1.00 4.33 C ATOM 1109 O MET A 70 -7.874 -9.527 -4.308 1.00 44.22 O ATOM 1110 CB MET A 70 -7.259 -7.970 -1.237 1.00 55.13 C ATOM 1111 CG MET A 70 -6.224 -7.819 -0.129 1.00 74.21 C ATOM 1112 SD MET A 70 -5.338 -9.352 0.215 1.00 73.21 S ATOM 1113 CE MET A 70 -4.318 -8.858 1.605 1.00 3.31 C ATOM 0 H MET A 70 -5.807 -6.377 -2.450 1.00 72.34 H new ATOM 0 HA MET A 70 -6.076 -9.203 -2.561 1.00 21.43 H new ATOM 0 HB2 MET A 70 -7.837 -7.048 -1.306 1.00 55.13 H new ATOM 0 HB3 MET A 70 -7.955 -8.763 -0.962 1.00 55.13 H new ATOM 0 HG2 MET A 70 -5.508 -7.046 -0.410 1.00 74.21 H new ATOM 0 HG3 MET A 70 -6.719 -7.479 0.781 1.00 74.21 H new ATOM 0 HE1 MET A 70 -3.588 -9.640 1.817 1.00 3.31 H new ATOM 0 HE2 MET A 70 -3.797 -7.931 1.363 1.00 3.31 H new ATOM 0 HE3 MET A 70 -4.948 -8.702 2.481 1.00 3.31 H new ATOM 1123 N ALA A 71 -8.686 -7.504 -3.742 1.00 33.41 N ATOM 1124 CA ALA A 71 -9.867 -7.591 -4.613 1.00 43.20 C ATOM 1125 C ALA A 71 -9.494 -7.917 -6.069 1.00 2.43 C ATOM 1126 O ALA A 71 -10.163 -8.717 -6.730 1.00 4.43 O ATOM 1127 CB ALA A 71 -10.662 -6.291 -4.549 1.00 22.24 C ATOM 0 H ALA A 71 -8.605 -6.621 -3.239 1.00 33.41 H new ATOM 0 HA ALA A 71 -10.483 -8.412 -4.246 1.00 43.20 H new ATOM 0 HB1 ALA A 71 -11.535 -6.366 -5.198 1.00 22.24 H new ATOM 0 HB2 ALA A 71 -10.986 -6.113 -3.524 1.00 22.24 H new ATOM 0 HB3 ALA A 71 -10.034 -5.464 -4.880 1.00 22.24 H new ATOM 1133 N ASN A 72 -8.422 -7.295 -6.553 1.00 3.42 N ATOM 1134 CA ASN A 72 -7.947 -7.501 -7.924 1.00 33.33 C ATOM 1135 C ASN A 72 -7.562 -8.974 -8.157 1.00 11.02 C ATOM 1136 O ASN A 72 -8.110 -9.636 -9.041 1.00 13.30 O ATOM 1137 CB ASN A 72 -6.745 -6.576 -8.192 1.00 2.31 C ATOM 1138 CG ASN A 72 -6.309 -6.535 -9.650 1.00 44.35 C ATOM 1139 OD1 ASN A 72 -6.435 -7.505 -10.385 1.00 14.33 O ATOM 1140 ND2 ASN A 72 -5.774 -5.405 -10.076 1.00 72.42 N ATOM 0 H ASN A 72 -7.860 -6.638 -6.013 1.00 3.42 H new ATOM 0 HA ASN A 72 -8.751 -7.256 -8.618 1.00 33.33 H new ATOM 0 HB2 ASN A 72 -6.998 -5.566 -7.871 1.00 2.31 H new ATOM 0 HB3 ASN A 72 -5.904 -6.904 -7.581 1.00 2.31 H new ATOM 0 HD21 ASN A 72 -5.453 -5.325 -11.041 1.00 72.42 H new ATOM 0 HD22 ASN A 72 -5.682 -4.613 -9.440 1.00 72.42 H new ATOM 1147 N LEU A 73 -6.642 -9.491 -7.339 1.00 0.11 N ATOM 1148 CA LEU A 73 -6.152 -10.868 -7.489 1.00 31.50 C ATOM 1149 C LEU A 73 -7.295 -11.889 -7.343 1.00 53.33 C ATOM 1150 O LEU A 73 -7.446 -12.793 -8.174 1.00 25.42 O ATOM 1151 CB LEU A 73 -5.037 -11.140 -6.454 1.00 11.43 C ATOM 1152 CG LEU A 73 -4.204 -12.433 -6.649 1.00 44.41 C ATOM 1153 CD1 LEU A 73 -4.982 -13.682 -6.238 1.00 31.51 C ATOM 1154 CD2 LEU A 73 -3.725 -12.551 -8.095 1.00 14.23 C ATOM 0 H LEU A 73 -6.220 -8.978 -6.565 1.00 0.11 H new ATOM 0 HA LEU A 73 -5.742 -10.981 -8.492 1.00 31.50 H new ATOM 0 HB2 LEU A 73 -4.353 -10.291 -6.460 1.00 11.43 H new ATOM 0 HB3 LEU A 73 -5.493 -11.175 -5.465 1.00 11.43 H new ATOM 0 HG LEU A 73 -3.335 -12.361 -5.995 1.00 44.41 H new ATOM 0 HD11 LEU A 73 -4.361 -14.564 -6.391 1.00 31.51 H new ATOM 0 HD12 LEU A 73 -5.257 -13.610 -5.186 1.00 31.51 H new ATOM 0 HD13 LEU A 73 -5.885 -13.764 -6.844 1.00 31.51 H new ATOM 0 HD21 LEU A 73 -3.142 -13.465 -8.212 1.00 14.23 H new ATOM 0 HD22 LEU A 73 -4.586 -12.582 -8.762 1.00 14.23 H new ATOM 0 HD23 LEU A 73 -3.104 -11.690 -8.344 1.00 14.23 H new ATOM 1166 N GLU A 74 -8.094 -11.734 -6.289 1.00 55.31 N ATOM 1167 CA GLU A 74 -9.190 -12.666 -5.988 1.00 54.21 C ATOM 1168 C GLU A 74 -10.136 -12.865 -7.179 1.00 33.24 C ATOM 1169 O GLU A 74 -10.447 -13.997 -7.557 1.00 21.21 O ATOM 1170 CB GLU A 74 -9.984 -12.182 -4.766 1.00 30.21 C ATOM 1171 CG GLU A 74 -9.174 -12.156 -3.473 1.00 65.12 C ATOM 1172 CD GLU A 74 -8.610 -13.518 -3.104 1.00 70.24 C ATOM 1173 OE1 GLU A 74 -9.366 -14.357 -2.565 1.00 4.31 O ATOM 1174 OE2 GLU A 74 -7.411 -13.763 -3.354 1.00 0.11 O ATOM 0 H GLU A 74 -8.005 -10.967 -5.622 1.00 55.31 H new ATOM 0 HA GLU A 74 -8.733 -13.631 -5.770 1.00 54.21 H new ATOM 0 HB2 GLU A 74 -10.364 -11.180 -4.965 1.00 30.21 H new ATOM 0 HB3 GLU A 74 -10.850 -12.830 -4.628 1.00 30.21 H new ATOM 0 HG2 GLU A 74 -8.355 -11.445 -3.577 1.00 65.12 H new ATOM 0 HG3 GLU A 74 -9.806 -11.797 -2.661 1.00 65.12 H new ATOM 1181 N HIS A 75 -10.582 -11.768 -7.783 1.00 21.43 N ATOM 1182 CA HIS A 75 -11.544 -11.842 -8.886 1.00 65.23 C ATOM 1183 C HIS A 75 -10.857 -12.138 -10.233 1.00 65.34 C ATOM 1184 O HIS A 75 -11.398 -12.874 -11.059 1.00 23.52 O ATOM 1185 CB HIS A 75 -12.357 -10.544 -8.952 1.00 12.34 C ATOM 1186 CG HIS A 75 -13.096 -10.266 -7.678 1.00 62.51 C ATOM 1187 ND1 HIS A 75 -12.796 -9.214 -6.843 1.00 74.10 N ATOM 1188 CD2 HIS A 75 -14.112 -10.933 -7.080 1.00 51.44 C ATOM 1189 CE1 HIS A 75 -13.587 -9.246 -5.792 1.00 34.54 C ATOM 1190 NE2 HIS A 75 -14.396 -10.279 -5.907 1.00 52.24 N ATOM 0 H HIS A 75 -10.297 -10.821 -7.532 1.00 21.43 H new ATOM 0 HA HIS A 75 -12.220 -12.675 -8.692 1.00 65.23 H new ATOM 0 HB2 HIS A 75 -11.689 -9.711 -9.170 1.00 12.34 H new ATOM 0 HB3 HIS A 75 -13.069 -10.606 -9.775 1.00 12.34 H new ATOM 0 HD1 HIS A 75 -12.071 -8.516 -7.013 1.00 74.10 H new ATOM 0 HD2 HIS A 75 -14.607 -11.816 -7.456 1.00 51.44 H new ATOM 0 HE1 HIS A 75 -13.575 -8.543 -4.972 1.00 34.54 H new ATOM 1199 N HIS A 76 -9.654 -11.594 -10.439 1.00 21.41 N ATOM 1200 CA HIS A 76 -8.904 -11.824 -11.685 1.00 62.24 C ATOM 1201 C HIS A 76 -8.629 -13.320 -11.929 1.00 33.51 C ATOM 1202 O HIS A 76 -8.708 -13.796 -13.062 1.00 54.32 O ATOM 1203 CB HIS A 76 -7.581 -11.043 -11.670 1.00 64.55 C ATOM 1204 CG HIS A 76 -6.730 -11.268 -12.884 1.00 22.33 C ATOM 1205 ND1 HIS A 76 -7.101 -10.862 -14.148 1.00 74.34 N ATOM 1206 CD2 HIS A 76 -5.525 -11.873 -13.029 1.00 60.42 C ATOM 1207 CE1 HIS A 76 -6.172 -11.208 -15.013 1.00 2.33 C ATOM 1208 NE2 HIS A 76 -5.204 -11.821 -14.364 1.00 14.41 N ATOM 0 H HIS A 76 -9.178 -10.994 -9.765 1.00 21.41 H new ATOM 0 HA HIS A 76 -9.527 -11.464 -12.504 1.00 62.24 H new ATOM 0 HB2 HIS A 76 -7.799 -9.979 -11.583 1.00 64.55 H new ATOM 0 HB3 HIS A 76 -7.014 -11.325 -10.783 1.00 64.55 H new ATOM 0 HD2 HIS A 76 -4.929 -12.313 -12.243 1.00 60.42 H new ATOM 0 HE1 HIS A 76 -6.199 -11.021 -16.076 1.00 2.33 H new ATOM 0 HE2 HIS A 76 -4.354 -12.196 -14.784 1.00 14.41 H new ATOM 1217 N HIS A 77 -8.302 -14.063 -10.868 1.00 52.24 N ATOM 1218 CA HIS A 77 -8.031 -15.503 -11.003 1.00 0.30 C ATOM 1219 C HIS A 77 -9.325 -16.326 -10.895 1.00 10.35 C ATOM 1220 O HIS A 77 -9.310 -17.545 -11.058 1.00 65.32 O ATOM 1221 CB HIS A 77 -7.001 -15.973 -9.956 1.00 43.43 C ATOM 1222 CG HIS A 77 -7.573 -16.379 -8.623 1.00 22.13 C ATOM 1223 ND1 HIS A 77 -7.975 -15.481 -7.661 1.00 25.35 N ATOM 1224 CD2 HIS A 77 -7.789 -17.609 -8.090 1.00 21.24 C ATOM 1225 CE1 HIS A 77 -8.409 -16.134 -6.600 1.00 43.55 C ATOM 1226 NE2 HIS A 77 -8.306 -17.423 -6.831 1.00 11.34 N ATOM 0 H HIS A 77 -8.218 -13.701 -9.918 1.00 52.24 H new ATOM 0 HA HIS A 77 -7.609 -15.666 -11.995 1.00 0.30 H new ATOM 0 HB2 HIS A 77 -6.449 -16.818 -10.368 1.00 43.43 H new ATOM 0 HB3 HIS A 77 -6.281 -15.171 -9.794 1.00 43.43 H new ATOM 0 HD1 HIS A 77 -7.942 -14.466 -7.754 1.00 25.35 H new ATOM 0 HD2 HIS A 77 -7.591 -18.557 -8.567 1.00 21.24 H new ATOM 0 HE1 HIS A 77 -8.786 -15.684 -5.693 1.00 43.55 H new ATOM 1235 N HIS A 78 -10.439 -15.639 -10.623 1.00 71.43 N ATOM 1236 CA HIS A 78 -11.757 -16.280 -10.461 1.00 53.15 C ATOM 1237 C HIS A 78 -11.754 -17.315 -9.317 1.00 45.34 C ATOM 1238 O HIS A 78 -10.788 -17.425 -8.562 1.00 23.32 O ATOM 1239 CB HIS A 78 -12.197 -16.961 -11.769 1.00 34.11 C ATOM 1240 CG HIS A 78 -12.095 -16.092 -12.990 1.00 73.13 C ATOM 1241 ND1 HIS A 78 -11.578 -16.543 -14.186 1.00 51.33 N ATOM 1242 CD2 HIS A 78 -12.460 -14.804 -13.208 1.00 23.24 C ATOM 1243 CE1 HIS A 78 -11.622 -15.576 -15.078 1.00 4.45 C ATOM 1244 NE2 HIS A 78 -12.151 -14.512 -14.515 1.00 12.51 N ATOM 0 H HIS A 78 -10.458 -14.626 -10.508 1.00 71.43 H new ATOM 0 HA HIS A 78 -12.466 -15.491 -10.207 1.00 53.15 H new ATOM 0 HB2 HIS A 78 -11.589 -17.853 -11.922 1.00 34.11 H new ATOM 0 HB3 HIS A 78 -13.229 -17.294 -11.661 1.00 34.11 H new ATOM 0 HD2 HIS A 78 -12.909 -14.134 -12.490 1.00 23.24 H new ATOM 0 HE1 HIS A 78 -11.281 -15.645 -16.100 1.00 4.45 H new ATOM 0 HE2 HIS A 78 -12.307 -13.615 -14.974 1.00 12.51 H new