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 72 ASN : amide:sc= -0.365 K(o=-0.4,f=-4.5!) USER MOD Set 1.2: A 76 HIS :FLIP no HD1:sc= -0.0319 F(o=-1.2,f=-0.4) USER MOD Set 2.1: A 28 HIS :FLIP no HD1:sc= 0.196 F(o=-0.85,f=0.4) USER MOD Set 2.2: A 53 TYR OH : rot -12:sc= 0.206 USER MOD Set 3.1: A 13 MET CE :methyl 156:sc= -0.206 (180deg=-0.937) USER MOD Set 3.2: A 17 ASN : amide:sc= -1.46! K(o=-1.7!,f=-3.7) USER MOD Set 4.1: A 9 TYR OH : rot 180:sc= 0.592 USER MOD Set 4.2: A 30 SER OG : rot 108:sc= 0.662 USER MOD Single : A 6 MET CE :methyl 151:sc= -1.67 (180deg=-3.46!) USER MOD Single : A 7 THR OG1 : rot -132:sc= 0.828 USER MOD Single : A 10 ASN : amide:sc= -0.0566 X(o=-0.057,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.0139 X(o=-0.014,f=-0.47) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 20 THR OG1 : rot -86:sc= 0.943 USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= -0.839 (180deg=-1.52!) USER MOD Single : A 42 HIS :FLIP no HD1:sc= -1.47 F(o=-2,f=-1.5) USER MOD Single : A 43 GLN : amide:sc=-0.00168 K(o=-0.0017,f=-0.76) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl 172:sc= -1.85 (180deg=-1.93) USER MOD Single : A 51 SER OG : rot -26:sc= 0.494 USER MOD Single : A 52 ASN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0534 USER MOD Single : A 56 HIS :FLIP no HD1:sc= 0.106 F(o=-0.42,f=0.11) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 THR OG1 : rot -139:sc= 0.582 USER MOD Single : A 62 THR OG1 : rot 102:sc= 0.98 USER MOD Single : A 63 ASN : amide:sc= 0.788 K(o=0.79,f=-3.5!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 MET CE :methyl 160:sc= -0.185 (180deg=-0.856) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 78 HIS :FLIP no HE2:sc= 0.119 F(o=-0.5,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 49 N PRO A 5 10.348 -7.240 -4.531 1.00 74.35 N ATOM 50 CA PRO A 5 10.075 -6.676 -5.848 1.00 4.52 C ATOM 51 C PRO A 5 9.428 -5.275 -5.767 1.00 42.33 C ATOM 52 O PRO A 5 8.960 -4.738 -6.775 1.00 65.33 O ATOM 53 CB PRO A 5 9.078 -7.697 -6.402 1.00 62.51 C ATOM 54 CG PRO A 5 8.309 -8.179 -5.198 1.00 12.21 C ATOM 55 CD PRO A 5 9.119 -7.810 -3.964 1.00 50.32 C ATOM 0 HA PRO A 5 10.971 -6.527 -6.450 1.00 4.52 H new ATOM 0 HB2 PRO A 5 8.415 -7.243 -7.139 1.00 62.51 H new ATOM 0 HB3 PRO A 5 9.591 -8.520 -6.899 1.00 62.51 H new ATOM 0 HG2 PRO A 5 7.323 -7.717 -5.162 1.00 12.21 H new ATOM 0 HG3 PRO A 5 8.154 -9.257 -5.248 1.00 12.21 H new ATOM 0 HD2 PRO A 5 8.593 -7.090 -3.337 1.00 50.32 H new ATOM 0 HD3 PRO A 5 9.328 -8.681 -3.343 1.00 50.32 H new ATOM 63 N MET A 6 9.406 -4.698 -4.555 1.00 11.11 N ATOM 64 CA MET A 6 8.749 -3.406 -4.299 1.00 40.41 C ATOM 65 C MET A 6 7.254 -3.439 -4.669 1.00 12.13 C ATOM 66 O MET A 6 6.776 -2.607 -5.437 1.00 64.21 O ATOM 67 CB MET A 6 9.472 -2.274 -5.051 1.00 14.32 C ATOM 68 CG MET A 6 10.867 -1.948 -4.516 1.00 33.22 C ATOM 69 SD MET A 6 10.852 -0.778 -3.128 1.00 61.55 S ATOM 70 CE MET A 6 10.185 -1.772 -1.790 1.00 10.55 C ATOM 0 H MET A 6 9.840 -5.111 -3.729 1.00 11.11 H new ATOM 0 HA MET A 6 8.814 -3.212 -3.228 1.00 40.41 H new ATOM 0 HB2 MET A 6 9.555 -2.548 -6.103 1.00 14.32 H new ATOM 0 HB3 MET A 6 8.859 -1.374 -5.004 1.00 14.32 H new ATOM 0 HG2 MET A 6 11.351 -2.871 -4.198 1.00 33.22 H new ATOM 0 HG3 MET A 6 11.470 -1.534 -5.324 1.00 33.22 H new ATOM 0 HE1 MET A 6 10.577 -1.412 -0.839 1.00 10.55 H new ATOM 0 HE2 MET A 6 9.098 -1.695 -1.787 1.00 10.55 H new ATOM 0 HE3 MET A 6 10.475 -2.813 -1.931 1.00 10.55 H new ATOM 80 N THR A 7 6.519 -4.389 -4.089 1.00 50.31 N ATOM 81 CA THR A 7 5.084 -4.566 -4.382 1.00 63.11 C ATOM 82 C THR A 7 4.277 -3.283 -4.127 1.00 70.22 C ATOM 83 O THR A 7 3.623 -2.757 -5.027 1.00 2.34 O ATOM 84 CB THR A 7 4.469 -5.709 -3.535 1.00 4.44 C ATOM 85 OG1 THR A 7 4.620 -5.421 -2.135 1.00 24.33 O ATOM 86 CG2 THR A 7 5.128 -7.046 -3.858 1.00 23.13 C ATOM 0 H THR A 7 6.890 -5.053 -3.410 1.00 50.31 H new ATOM 0 HA THR A 7 5.025 -4.818 -5.441 1.00 63.11 H new ATOM 0 HB THR A 7 3.409 -5.779 -3.780 1.00 4.44 H new ATOM 0 HG1 THR A 7 4.967 -6.213 -1.674 1.00 24.33 H new ATOM 0 HG21 THR A 7 4.677 -7.830 -3.250 1.00 23.13 H new ATOM 0 HG22 THR A 7 4.983 -7.277 -4.913 1.00 23.13 H new ATOM 0 HG23 THR A 7 6.195 -6.987 -3.642 1.00 23.13 H new ATOM 94 N PHE A 8 4.314 -2.793 -2.890 1.00 60.04 N ATOM 95 CA PHE A 8 3.619 -1.552 -2.528 1.00 34.42 C ATOM 96 C PHE A 8 4.202 -0.338 -3.270 1.00 3.00 C ATOM 97 O PHE A 8 3.465 0.469 -3.844 1.00 11.53 O ATOM 98 CB PHE A 8 3.698 -1.326 -1.010 1.00 51.42 C ATOM 99 CG PHE A 8 3.087 -0.019 -0.557 1.00 34.43 C ATOM 100 CD1 PHE A 8 1.710 0.148 -0.542 1.00 33.31 C ATOM 101 CD2 PHE A 8 3.891 1.040 -0.151 1.00 2.44 C ATOM 102 CE1 PHE A 8 1.148 1.343 -0.133 1.00 52.14 C ATOM 103 CE2 PHE A 8 3.332 2.236 0.259 1.00 52.25 C ATOM 104 CZ PHE A 8 1.959 2.387 0.267 1.00 75.42 C ATOM 0 H PHE A 8 4.817 -3.233 -2.119 1.00 60.04 H new ATOM 0 HA PHE A 8 2.576 -1.657 -2.826 1.00 34.42 H new ATOM 0 HB2 PHE A 8 3.193 -2.148 -0.503 1.00 51.42 H new ATOM 0 HB3 PHE A 8 4.743 -1.355 -0.701 1.00 51.42 H new ATOM 0 HD1 PHE A 8 1.070 -0.664 -0.853 1.00 33.31 H new ATOM 0 HD2 PHE A 8 4.965 0.927 -0.156 1.00 2.44 H new ATOM 0 HE1 PHE A 8 0.074 1.460 -0.126 1.00 52.14 H new ATOM 0 HE2 PHE A 8 3.968 3.051 0.573 1.00 52.25 H new ATOM 0 HZ PHE A 8 1.520 3.321 0.586 1.00 75.42 H new ATOM 114 N TYR A 9 5.528 -0.229 -3.264 1.00 52.23 N ATOM 115 CA TYR A 9 6.218 0.925 -3.848 1.00 62.03 C ATOM 116 C TYR A 9 5.918 1.086 -5.349 1.00 11.43 C ATOM 117 O TYR A 9 5.690 2.197 -5.827 1.00 24.35 O ATOM 118 CB TYR A 9 7.731 0.804 -3.624 1.00 53.02 C ATOM 119 CG TYR A 9 8.526 1.999 -4.122 1.00 53.33 C ATOM 120 CD1 TYR A 9 8.402 3.239 -3.506 1.00 74.32 C ATOM 121 CD2 TYR A 9 9.395 1.889 -5.204 1.00 13.02 C ATOM 122 CE1 TYR A 9 9.121 4.332 -3.950 1.00 33.21 C ATOM 123 CE2 TYR A 9 10.120 2.979 -5.653 1.00 43.51 C ATOM 124 CZ TYR A 9 9.977 4.200 -5.023 1.00 44.23 C ATOM 125 OH TYR A 9 10.699 5.289 -5.459 1.00 11.31 O ATOM 0 H TYR A 9 6.151 -0.928 -2.860 1.00 52.23 H new ATOM 0 HA TYR A 9 5.843 1.816 -3.344 1.00 62.03 H new ATOM 0 HB2 TYR A 9 7.921 0.672 -2.559 1.00 53.02 H new ATOM 0 HB3 TYR A 9 8.092 -0.094 -4.125 1.00 53.02 H new ATOM 0 HD1 TYR A 9 7.732 3.350 -2.666 1.00 74.32 H new ATOM 0 HD2 TYR A 9 9.505 0.937 -5.702 1.00 13.02 H new ATOM 0 HE1 TYR A 9 9.013 5.287 -3.458 1.00 33.21 H new ATOM 0 HE2 TYR A 9 10.794 2.876 -6.491 1.00 43.51 H new ATOM 0 HH TYR A 9 11.255 5.028 -6.223 1.00 11.31 H new ATOM 135 N ASN A 10 5.896 -0.029 -6.078 1.00 24.34 N ATOM 136 CA ASN A 10 5.695 -0.013 -7.537 1.00 54.32 C ATOM 137 C ASN A 10 4.386 0.695 -7.937 1.00 34.22 C ATOM 138 O ASN A 10 4.275 1.242 -9.034 1.00 54.24 O ATOM 139 CB ASN A 10 5.690 -1.448 -8.080 1.00 53.23 C ATOM 140 CG ASN A 10 5.771 -1.501 -9.595 1.00 73.44 C ATOM 141 OD1 ASN A 10 6.851 -1.586 -10.166 1.00 13.00 O ATOM 142 ND2 ASN A 10 4.633 -1.445 -10.258 1.00 52.31 N ATOM 0 H ASN A 10 6.015 -0.963 -5.685 1.00 24.34 H new ATOM 0 HA ASN A 10 6.522 0.549 -7.972 1.00 54.32 H new ATOM 0 HB2 ASN A 10 6.532 -1.996 -7.656 1.00 53.23 H new ATOM 0 HB3 ASN A 10 4.782 -1.954 -7.751 1.00 53.23 H new ATOM 0 HD21 ASN A 10 4.635 -1.472 -11.278 1.00 52.31 H new ATOM 0 HD22 ASN A 10 3.751 -1.375 -9.751 1.00 52.31 H new ATOM 149 N PHE A 11 3.397 0.673 -7.049 1.00 74.10 N ATOM 150 CA PHE A 11 2.107 1.316 -7.323 1.00 22.23 C ATOM 151 C PHE A 11 2.063 2.752 -6.778 1.00 74.32 C ATOM 152 O PHE A 11 1.707 3.687 -7.499 1.00 4.04 O ATOM 153 CB PHE A 11 0.955 0.495 -6.725 1.00 33.23 C ATOM 154 CG PHE A 11 -0.410 1.067 -7.032 1.00 73.24 C ATOM 155 CD1 PHE A 11 -1.009 0.845 -8.266 1.00 42.01 C ATOM 156 CD2 PHE A 11 -1.089 1.834 -6.094 1.00 40.02 C ATOM 157 CE1 PHE A 11 -2.252 1.375 -8.555 1.00 35.53 C ATOM 158 CE2 PHE A 11 -2.333 2.365 -6.379 1.00 62.25 C ATOM 159 CZ PHE A 11 -2.914 2.134 -7.611 1.00 54.54 C ATOM 0 H PHE A 11 3.459 0.221 -6.137 1.00 74.10 H new ATOM 0 HA PHE A 11 1.990 1.361 -8.406 1.00 22.23 H new ATOM 0 HB2 PHE A 11 1.008 -0.524 -7.107 1.00 33.23 H new ATOM 0 HB3 PHE A 11 1.082 0.437 -5.644 1.00 33.23 H new ATOM 0 HD1 PHE A 11 -0.497 0.251 -9.008 1.00 42.01 H new ATOM 0 HD2 PHE A 11 -0.639 2.018 -5.129 1.00 40.02 H new ATOM 0 HE1 PHE A 11 -2.705 1.196 -9.519 1.00 35.53 H new ATOM 0 HE2 PHE A 11 -2.850 2.959 -5.640 1.00 62.25 H new ATOM 0 HZ PHE A 11 -3.886 2.547 -7.836 1.00 54.54 H new ATOM 169 N ILE A 12 2.430 2.927 -5.508 1.00 12.54 N ATOM 170 CA ILE A 12 2.355 4.240 -4.855 1.00 22.34 C ATOM 171 C ILE A 12 3.233 5.288 -5.570 1.00 74.23 C ATOM 172 O ILE A 12 2.892 6.474 -5.606 1.00 4.23 O ATOM 173 CB ILE A 12 2.755 4.157 -3.355 1.00 63.11 C ATOM 174 CG1 ILE A 12 2.426 5.470 -2.620 1.00 43.40 C ATOM 175 CG2 ILE A 12 4.236 3.818 -3.199 1.00 43.42 C ATOM 176 CD1 ILE A 12 0.945 5.798 -2.573 1.00 45.03 C ATOM 0 H ILE A 12 2.782 2.179 -4.910 1.00 12.54 H new ATOM 0 HA ILE A 12 1.315 4.558 -4.922 1.00 22.34 H new ATOM 0 HB ILE A 12 2.170 3.356 -2.903 1.00 63.11 H new ATOM 0 HG12 ILE A 12 2.806 5.408 -1.600 1.00 43.40 H new ATOM 0 HG13 ILE A 12 2.954 6.289 -3.108 1.00 43.40 H new ATOM 0 HG21 ILE A 12 4.488 3.766 -2.140 1.00 43.42 H new ATOM 0 HG22 ILE A 12 4.440 2.855 -3.668 1.00 43.42 H new ATOM 0 HG23 ILE A 12 4.838 4.590 -3.678 1.00 43.42 H new ATOM 0 HD11 ILE A 12 0.797 6.737 -2.039 1.00 45.03 H new ATOM 0 HD12 ILE A 12 0.561 5.894 -3.589 1.00 45.03 H new ATOM 0 HD13 ILE A 12 0.412 4.999 -2.057 1.00 45.03 H new ATOM 188 N MET A 13 4.350 4.844 -6.153 1.00 52.20 N ATOM 189 CA MET A 13 5.242 5.741 -6.903 1.00 13.23 C ATOM 190 C MET A 13 4.521 6.368 -8.109 1.00 31.30 C ATOM 191 O MET A 13 4.931 7.411 -8.619 1.00 64.20 O ATOM 192 CB MET A 13 6.513 4.993 -7.350 1.00 5.22 C ATOM 193 CG MET A 13 6.268 3.836 -8.318 1.00 33.04 C ATOM 194 SD MET A 13 5.791 4.387 -9.967 1.00 10.44 S ATOM 195 CE MET A 13 7.260 5.289 -10.463 1.00 44.43 C ATOM 0 H MET A 13 4.660 3.873 -6.122 1.00 52.20 H new ATOM 0 HA MET A 13 5.537 6.552 -6.238 1.00 13.23 H new ATOM 0 HB2 MET A 13 7.190 5.705 -7.821 1.00 5.22 H new ATOM 0 HB3 MET A 13 7.021 4.607 -6.466 1.00 5.22 H new ATOM 0 HG2 MET A 13 7.172 3.232 -8.390 1.00 33.04 H new ATOM 0 HG3 MET A 13 5.486 3.192 -7.916 1.00 33.04 H new ATOM 0 HE1 MET A 13 7.316 5.323 -11.551 1.00 44.43 H new ATOM 0 HE2 MET A 13 7.213 6.305 -10.070 1.00 44.43 H new ATOM 0 HE3 MET A 13 8.145 4.788 -10.070 1.00 44.43 H new ATOM 205 N GLY A 14 3.431 5.732 -8.544 1.00 52.13 N ATOM 206 CA GLY A 14 2.615 6.277 -9.625 1.00 41.21 C ATOM 207 C GLY A 14 2.060 7.665 -9.309 1.00 34.04 C ATOM 208 O GLY A 14 1.844 8.480 -10.209 1.00 70.22 O ATOM 0 H GLY A 14 3.097 4.846 -8.166 1.00 52.13 H new ATOM 0 HA2 GLY A 14 3.213 6.329 -10.535 1.00 41.21 H new ATOM 0 HA3 GLY A 14 1.787 5.597 -9.827 1.00 41.21 H new ATOM 212 N PHE A 15 1.831 7.932 -8.020 1.00 22.13 N ATOM 213 CA PHE A 15 1.361 9.248 -7.564 1.00 25.25 C ATOM 214 C PHE A 15 2.536 10.225 -7.375 1.00 71.40 C ATOM 215 O PHE A 15 2.337 11.426 -7.198 1.00 45.40 O ATOM 216 CB PHE A 15 0.579 9.107 -6.248 1.00 31.11 C ATOM 217 CG PHE A 15 -0.628 8.206 -6.357 1.00 41.41 C ATOM 218 CD1 PHE A 15 -1.831 8.690 -6.854 1.00 1.23 C ATOM 219 CD2 PHE A 15 -0.559 6.875 -5.966 1.00 50.50 C ATOM 220 CE1 PHE A 15 -2.937 7.868 -6.959 1.00 4.34 C ATOM 221 CE2 PHE A 15 -1.662 6.049 -6.067 1.00 32.10 C ATOM 222 CZ PHE A 15 -2.852 6.545 -6.566 1.00 3.21 C ATOM 0 H PHE A 15 1.963 7.253 -7.270 1.00 22.13 H new ATOM 0 HA PHE A 15 0.702 9.653 -8.332 1.00 25.25 H new ATOM 0 HB2 PHE A 15 1.245 8.717 -5.479 1.00 31.11 H new ATOM 0 HB3 PHE A 15 0.256 10.095 -5.919 1.00 31.11 H new ATOM 0 HD1 PHE A 15 -1.903 9.722 -7.163 1.00 1.23 H new ATOM 0 HD2 PHE A 15 0.369 6.481 -5.578 1.00 50.50 H new ATOM 0 HE1 PHE A 15 -3.866 8.258 -7.347 1.00 4.34 H new ATOM 0 HE2 PHE A 15 -1.595 5.017 -5.756 1.00 32.10 H new ATOM 0 HZ PHE A 15 -3.714 5.900 -6.649 1.00 3.21 H new ATOM 232 N GLN A 16 3.760 9.689 -7.409 1.00 10.34 N ATOM 233 CA GLN A 16 4.986 10.493 -7.279 1.00 5.31 C ATOM 234 C GLN A 16 5.479 10.982 -8.655 1.00 12.11 C ATOM 235 O GLN A 16 6.267 11.929 -8.744 1.00 33.20 O ATOM 236 CB GLN A 16 6.080 9.668 -6.578 1.00 43.42 C ATOM 237 CG GLN A 16 7.427 10.380 -6.430 1.00 44.51 C ATOM 238 CD GLN A 16 7.336 11.683 -5.649 1.00 44.03 C ATOM 239 OE1 GLN A 16 6.496 11.841 -4.776 1.00 60.30 O ATOM 240 NE2 GLN A 16 8.211 12.623 -5.951 1.00 15.04 N ATOM 0 H GLN A 16 3.932 8.691 -7.527 1.00 10.34 H new ATOM 0 HA GLN A 16 4.759 11.372 -6.675 1.00 5.31 H new ATOM 0 HB2 GLN A 16 5.724 9.386 -5.587 1.00 43.42 H new ATOM 0 HB3 GLN A 16 6.233 8.745 -7.137 1.00 43.42 H new ATOM 0 HG2 GLN A 16 8.130 9.713 -5.930 1.00 44.51 H new ATOM 0 HG3 GLN A 16 7.832 10.586 -7.421 1.00 44.51 H new ATOM 0 HE21 GLN A 16 8.900 12.461 -6.685 1.00 15.04 H new ATOM 0 HE22 GLN A 16 8.198 13.512 -5.450 1.00 15.04 H new ATOM 249 N ASN A 17 5.020 10.323 -9.723 1.00 34.32 N ATOM 250 CA ASN A 17 5.338 10.748 -11.097 1.00 60.32 C ATOM 251 C ASN A 17 5.014 12.241 -11.302 1.00 5.14 C ATOM 252 O ASN A 17 5.781 12.977 -11.924 1.00 41.12 O ATOM 253 CB ASN A 17 4.568 9.887 -12.110 1.00 3.04 C ATOM 254 CG ASN A 17 4.958 8.417 -12.049 1.00 52.22 C ATOM 255 OD1 ASN A 17 6.095 8.073 -11.748 1.00 15.13 O ATOM 256 ND2 ASN A 17 4.020 7.536 -12.339 1.00 12.13 N ATOM 0 H ASN A 17 4.428 9.494 -9.667 1.00 34.32 H new ATOM 0 HA ASN A 17 6.407 10.610 -11.259 1.00 60.32 H new ATOM 0 HB2 ASN A 17 3.498 9.983 -11.923 1.00 3.04 H new ATOM 0 HB3 ASN A 17 4.751 10.266 -13.116 1.00 3.04 H new ATOM 0 HD21 ASN A 17 4.232 6.539 -12.316 1.00 12.13 H new ATOM 0 HD22 ASN A 17 3.082 7.852 -12.586 1.00 12.13 H new ATOM 263 N ASP A 18 3.876 12.675 -10.771 1.00 32.32 N ATOM 264 CA ASP A 18 3.510 14.094 -10.750 1.00 14.42 C ATOM 265 C ASP A 18 3.418 14.594 -9.295 1.00 62.24 C ATOM 266 O ASP A 18 2.897 13.894 -8.426 1.00 74.31 O ATOM 267 CB ASP A 18 2.179 14.302 -11.480 1.00 21.43 C ATOM 268 CG ASP A 18 1.743 15.756 -11.500 1.00 72.01 C ATOM 269 OD1 ASP A 18 2.442 16.582 -12.123 1.00 40.42 O ATOM 270 OD2 ASP A 18 0.707 16.080 -10.886 1.00 34.23 O ATOM 0 H ASP A 18 3.182 12.061 -10.345 1.00 32.32 H new ATOM 0 HA ASP A 18 4.279 14.670 -11.264 1.00 14.42 H new ATOM 0 HB2 ASP A 18 2.271 13.940 -12.504 1.00 21.43 H new ATOM 0 HB3 ASP A 18 1.407 13.702 -10.998 1.00 21.43 H new ATOM 275 N ASN A 19 3.926 15.800 -9.031 1.00 71.43 N ATOM 276 CA ASN A 19 3.959 16.341 -7.663 1.00 71.12 C ATOM 277 C ASN A 19 2.548 16.521 -7.078 1.00 52.31 C ATOM 278 O ASN A 19 1.900 17.556 -7.268 1.00 11.23 O ATOM 279 CB ASN A 19 4.717 17.673 -7.630 1.00 2.00 C ATOM 280 CG ASN A 19 6.149 17.540 -8.120 1.00 72.24 C ATOM 281 OD1 ASN A 19 6.771 16.492 -7.986 1.00 41.52 O ATOM 282 ND2 ASN A 19 6.683 18.600 -8.687 1.00 24.25 N ATOM 0 H ASN A 19 4.319 16.420 -9.739 1.00 71.43 H new ATOM 0 HA ASN A 19 4.483 15.614 -7.042 1.00 71.12 H new ATOM 0 HB2 ASN A 19 4.191 18.402 -8.247 1.00 2.00 H new ATOM 0 HB3 ASN A 19 4.720 18.061 -6.611 1.00 2.00 H new ATOM 0 HD21 ASN A 19 7.643 18.565 -9.031 1.00 24.25 H new ATOM 0 HD22 ASN A 19 6.137 19.457 -8.783 1.00 24.25 H new ATOM 289 N THR A 20 2.073 15.493 -6.383 1.00 34.11 N ATOM 290 CA THR A 20 0.753 15.512 -5.737 1.00 34.25 C ATOM 291 C THR A 20 0.881 15.365 -4.214 1.00 64.42 C ATOM 292 O THR A 20 1.851 14.783 -3.722 1.00 33.31 O ATOM 293 CB THR A 20 -0.146 14.364 -6.261 1.00 54.12 C ATOM 294 OG1 THR A 20 0.412 13.090 -5.894 1.00 35.20 O ATOM 295 CG2 THR A 20 -0.314 14.439 -7.778 1.00 10.25 C ATOM 0 H THR A 20 2.586 14.622 -6.248 1.00 34.11 H new ATOM 0 HA THR A 20 0.299 16.473 -5.979 1.00 34.25 H new ATOM 0 HB THR A 20 -1.129 14.474 -5.803 1.00 54.12 H new ATOM 0 HG1 THR A 20 1.063 12.811 -6.571 1.00 35.20 H new ATOM 0 HG21 THR A 20 -0.950 13.620 -8.115 1.00 10.25 H new ATOM 0 HG22 THR A 20 -0.774 15.390 -8.047 1.00 10.25 H new ATOM 0 HG23 THR A 20 0.662 14.361 -8.256 1.00 10.25 H new ATOM 303 N PRO A 21 -0.102 15.875 -3.438 1.00 23.24 N ATOM 304 CA PRO A 21 -0.110 15.724 -1.966 1.00 31.14 C ATOM 305 C PRO A 21 -0.011 14.252 -1.518 1.00 43.05 C ATOM 306 O PRO A 21 0.430 13.953 -0.408 1.00 23.35 O ATOM 307 CB PRO A 21 -1.460 16.328 -1.553 1.00 11.20 C ATOM 308 CG PRO A 21 -1.804 17.273 -2.658 1.00 12.41 C ATOM 309 CD PRO A 21 -1.266 16.650 -3.917 1.00 33.33 C ATOM 0 HA PRO A 21 0.749 16.211 -1.504 1.00 31.14 H new ATOM 0 HB2 PRO A 21 -2.221 15.556 -1.440 1.00 11.20 H new ATOM 0 HB3 PRO A 21 -1.387 16.846 -0.597 1.00 11.20 H new ATOM 0 HG2 PRO A 21 -2.882 17.420 -2.725 1.00 12.41 H new ATOM 0 HG3 PRO A 21 -1.359 18.253 -2.486 1.00 12.41 H new ATOM 0 HD2 PRO A 21 -2.006 16.010 -4.398 1.00 33.33 H new ATOM 0 HD3 PRO A 21 -0.975 17.405 -4.647 1.00 33.33 H new ATOM 317 N PHE A 22 -0.421 13.339 -2.398 1.00 74.51 N ATOM 318 CA PHE A 22 -0.356 11.901 -2.119 1.00 73.12 C ATOM 319 C PHE A 22 1.041 11.340 -2.433 1.00 5.44 C ATOM 320 O PHE A 22 1.545 10.460 -1.730 1.00 34.32 O ATOM 321 CB PHE A 22 -1.418 11.159 -2.942 1.00 73.42 C ATOM 322 CG PHE A 22 -2.810 11.727 -2.784 1.00 34.52 C ATOM 323 CD1 PHE A 22 -3.497 11.593 -1.586 1.00 43.10 C ATOM 324 CD2 PHE A 22 -3.427 12.401 -3.832 1.00 13.34 C ATOM 325 CE1 PHE A 22 -4.769 12.116 -1.437 1.00 71.41 C ATOM 326 CE2 PHE A 22 -4.697 12.924 -3.687 1.00 24.13 C ATOM 327 CZ PHE A 22 -5.368 12.781 -2.490 1.00 13.13 C ATOM 0 H PHE A 22 -0.804 13.569 -3.315 1.00 74.51 H new ATOM 0 HA PHE A 22 -0.552 11.750 -1.058 1.00 73.12 H new ATOM 0 HB2 PHE A 22 -1.138 11.192 -3.995 1.00 73.42 H new ATOM 0 HB3 PHE A 22 -1.427 10.110 -2.647 1.00 73.42 H new ATOM 0 HD1 PHE A 22 -3.033 11.074 -0.760 1.00 43.10 H new ATOM 0 HD2 PHE A 22 -2.907 12.517 -4.771 1.00 13.34 H new ATOM 0 HE1 PHE A 22 -5.293 12.005 -0.499 1.00 71.41 H new ATOM 0 HE2 PHE A 22 -5.164 13.444 -4.510 1.00 24.13 H new ATOM 0 HZ PHE A 22 -6.362 13.189 -2.376 1.00 13.13 H new ATOM 337 N GLY A 23 1.661 11.864 -3.492 1.00 64.31 N ATOM 338 CA GLY A 23 3.004 11.434 -3.879 1.00 63.43 C ATOM 339 C GLY A 23 4.035 11.600 -2.765 1.00 65.42 C ATOM 340 O GLY A 23 4.989 10.826 -2.673 1.00 24.52 O ATOM 0 H GLY A 23 1.257 12.582 -4.093 1.00 64.31 H new ATOM 0 HA2 GLY A 23 2.970 10.387 -4.180 1.00 63.43 H new ATOM 0 HA3 GLY A 23 3.325 12.006 -4.750 1.00 63.43 H new ATOM 344 N ILE A 24 3.830 12.603 -1.908 1.00 64.30 N ATOM 345 CA ILE A 24 4.714 12.847 -0.758 1.00 44.15 C ATOM 346 C ILE A 24 4.956 11.552 0.044 1.00 25.50 C ATOM 347 O ILE A 24 6.075 11.272 0.485 1.00 75.34 O ATOM 348 CB ILE A 24 4.118 13.928 0.182 1.00 30.50 C ATOM 349 CG1 ILE A 24 3.786 15.210 -0.605 1.00 53.34 C ATOM 350 CG2 ILE A 24 5.073 14.237 1.337 1.00 4.34 C ATOM 351 CD1 ILE A 24 4.979 15.844 -1.295 1.00 23.50 C ATOM 0 H ILE A 24 3.057 13.264 -1.987 1.00 64.30 H new ATOM 0 HA ILE A 24 5.666 13.202 -1.153 1.00 44.15 H new ATOM 0 HB ILE A 24 3.193 13.534 0.604 1.00 30.50 H new ATOM 0 HG12 ILE A 24 3.029 14.977 -1.354 1.00 53.34 H new ATOM 0 HG13 ILE A 24 3.346 15.938 0.077 1.00 53.34 H new ATOM 0 HG21 ILE A 24 4.631 14.998 1.981 1.00 4.34 H new ATOM 0 HG22 ILE A 24 5.250 13.330 1.915 1.00 4.34 H new ATOM 0 HG23 ILE A 24 6.019 14.604 0.939 1.00 4.34 H new ATOM 0 HD11 ILE A 24 4.658 16.740 -1.826 1.00 23.50 H new ATOM 0 HD12 ILE A 24 5.730 16.112 -0.551 1.00 23.50 H new ATOM 0 HD13 ILE A 24 5.407 15.136 -2.004 1.00 23.50 H new ATOM 363 N LEU A 25 3.896 10.757 0.211 1.00 33.13 N ATOM 364 CA LEU A 25 3.991 9.460 0.888 1.00 14.24 C ATOM 365 C LEU A 25 4.935 8.528 0.110 1.00 5.10 C ATOM 366 O LEU A 25 5.798 7.867 0.693 1.00 0.33 O ATOM 367 CB LEU A 25 2.579 8.846 1.028 1.00 61.41 C ATOM 368 CG LEU A 25 2.438 7.591 1.924 1.00 51.34 C ATOM 369 CD1 LEU A 25 2.952 6.332 1.226 1.00 45.20 C ATOM 370 CD2 LEU A 25 3.150 7.798 3.261 1.00 2.43 C ATOM 0 H LEU A 25 2.958 10.990 -0.115 1.00 33.13 H new ATOM 0 HA LEU A 25 4.406 9.595 1.887 1.00 14.24 H new ATOM 0 HB2 LEU A 25 1.913 9.616 1.418 1.00 61.41 H new ATOM 0 HB3 LEU A 25 2.221 8.591 0.030 1.00 61.41 H new ATOM 0 HG LEU A 25 1.375 7.445 2.115 1.00 51.34 H new ATOM 0 HD11 LEU A 25 2.835 5.475 1.889 1.00 45.20 H new ATOM 0 HD12 LEU A 25 2.382 6.164 0.312 1.00 45.20 H new ATOM 0 HD13 LEU A 25 4.006 6.458 0.979 1.00 45.20 H new ATOM 0 HD21 LEU A 25 3.038 6.904 3.875 1.00 2.43 H new ATOM 0 HD22 LEU A 25 4.209 7.987 3.084 1.00 2.43 H new ATOM 0 HD23 LEU A 25 2.711 8.651 3.779 1.00 2.43 H new ATOM 382 N ALA A 26 4.782 8.506 -1.213 1.00 32.35 N ATOM 383 CA ALA A 26 5.626 7.683 -2.085 1.00 13.13 C ATOM 384 C ALA A 26 7.109 8.071 -1.976 1.00 3.33 C ATOM 385 O ALA A 26 7.983 7.206 -1.908 1.00 1.44 O ATOM 386 CB ALA A 26 5.154 7.792 -3.529 1.00 11.55 C ATOM 0 H ALA A 26 4.077 9.052 -1.709 1.00 32.35 H new ATOM 0 HA ALA A 26 5.533 6.648 -1.755 1.00 13.13 H new ATOM 0 HB1 ALA A 26 5.789 7.177 -4.167 1.00 11.55 H new ATOM 0 HB2 ALA A 26 4.123 7.447 -3.602 1.00 11.55 H new ATOM 0 HB3 ALA A 26 5.212 8.831 -3.853 1.00 11.55 H new ATOM 392 N GLU A 27 7.394 9.373 -1.955 1.00 31.42 N ATOM 393 CA GLU A 27 8.773 9.850 -1.789 1.00 24.45 C ATOM 394 C GLU A 27 9.312 9.508 -0.385 1.00 63.21 C ATOM 395 O GLU A 27 10.499 9.217 -0.215 1.00 32.22 O ATOM 396 CB GLU A 27 8.862 11.366 -2.028 1.00 11.23 C ATOM 397 CG GLU A 27 10.291 11.909 -1.978 1.00 14.24 C ATOM 398 CD GLU A 27 10.368 13.416 -2.176 1.00 53.41 C ATOM 399 OE1 GLU A 27 10.255 14.162 -1.179 1.00 20.30 O ATOM 400 OE2 GLU A 27 10.561 13.864 -3.327 1.00 60.42 O ATOM 0 H GLU A 27 6.698 10.113 -2.050 1.00 31.42 H new ATOM 0 HA GLU A 27 9.388 9.341 -2.531 1.00 24.45 H new ATOM 0 HB2 GLU A 27 8.427 11.599 -3.000 1.00 11.23 H new ATOM 0 HB3 GLU A 27 8.260 11.880 -1.278 1.00 11.23 H new ATOM 0 HG2 GLU A 27 10.737 11.652 -1.017 1.00 14.24 H new ATOM 0 HG3 GLU A 27 10.887 11.417 -2.747 1.00 14.24 H new ATOM 407 N HIS A 28 8.430 9.532 0.619 1.00 72.54 N ATOM 408 CA HIS A 28 8.826 9.222 1.998 1.00 14.45 C ATOM 409 C HIS A 28 9.176 7.732 2.161 1.00 62.23 C ATOM 410 O HIS A 28 10.191 7.389 2.767 1.00 14.02 O ATOM 411 CB HIS A 28 7.723 9.621 2.986 1.00 11.55 C ATOM 412 CG HIS A 28 8.163 9.561 4.421 1.00 51.13 C ATOM 413 ND1 HIS A 28 7.845 8.703 5.421 1.00 54.22 N flip ATOM 414 CD2 HIS A 28 9.054 10.458 4.966 1.00 74.42 C flip ATOM 415 CE1 HIS A 28 8.545 9.099 6.535 1.00 75.54 C flip ATOM 416 NE2 HIS A 28 9.265 10.157 6.230 1.00 53.04 N flip ATOM 0 H HIS A 28 7.443 9.761 0.505 1.00 72.54 H new ATOM 0 HA HIS A 28 9.720 9.805 2.220 1.00 14.45 H new ATOM 0 HB2 HIS A 28 7.388 10.633 2.757 1.00 11.55 H new ATOM 0 HB3 HIS A 28 6.865 8.963 2.848 1.00 11.55 H new ATOM 0 HD2 HIS A 28 9.510 11.282 4.438 1.00 74.42 H new ATOM 0 HE1 HIS A 28 8.510 8.620 7.502 1.00 75.54 H new ATOM 0 HE2 HIS A 28 9.883 10.660 6.867 1.00 53.04 H new ATOM 425 N VAL A 29 8.339 6.844 1.619 1.00 23.52 N ATOM 426 CA VAL A 29 8.645 5.404 1.645 1.00 24.21 C ATOM 427 C VAL A 29 9.850 5.087 0.739 1.00 23.23 C ATOM 428 O VAL A 29 10.630 4.173 1.016 1.00 72.40 O ATOM 429 CB VAL A 29 7.427 4.533 1.232 1.00 15.10 C ATOM 430 CG1 VAL A 29 6.254 4.772 2.180 1.00 24.43 C ATOM 431 CG2 VAL A 29 7.019 4.803 -0.216 1.00 5.13 C ATOM 0 H VAL A 29 7.459 7.086 1.164 1.00 23.52 H new ATOM 0 HA VAL A 29 8.893 5.154 2.676 1.00 24.21 H new ATOM 0 HB VAL A 29 7.721 3.486 1.303 1.00 15.10 H new ATOM 0 HG11 VAL A 29 5.409 4.154 1.876 1.00 24.43 H new ATOM 0 HG12 VAL A 29 6.548 4.510 3.196 1.00 24.43 H new ATOM 0 HG13 VAL A 29 5.966 5.823 2.145 1.00 24.43 H new ATOM 0 HG21 VAL A 29 6.164 4.179 -0.476 1.00 5.13 H new ATOM 0 HG22 VAL A 29 6.749 5.853 -0.328 1.00 5.13 H new ATOM 0 HG23 VAL A 29 7.853 4.570 -0.878 1.00 5.13 H new ATOM 441 N SER A 30 10.006 5.871 -0.332 1.00 73.32 N ATOM 442 CA SER A 30 11.181 5.775 -1.215 1.00 53.11 C ATOM 443 C SER A 30 12.473 6.092 -0.447 1.00 43.22 C ATOM 444 O SER A 30 13.561 5.649 -0.816 1.00 75.43 O ATOM 445 CB SER A 30 11.037 6.743 -2.399 1.00 74.24 C ATOM 446 OG SER A 30 12.118 6.624 -3.310 1.00 31.53 O ATOM 0 H SER A 30 9.332 6.583 -0.612 1.00 73.32 H new ATOM 0 HA SER A 30 11.238 4.752 -1.588 1.00 53.11 H new ATOM 0 HB2 SER A 30 10.100 6.545 -2.919 1.00 74.24 H new ATOM 0 HB3 SER A 30 10.985 7.767 -2.028 1.00 74.24 H new ATOM 0 HG SER A 30 11.807 6.191 -4.132 1.00 31.53 H new ATOM 452 N GLU A 31 12.336 6.857 0.628 1.00 10.01 N ATOM 453 CA GLU A 31 13.470 7.235 1.474 1.00 74.41 C ATOM 454 C GLU A 31 13.905 6.070 2.388 1.00 25.43 C ATOM 455 O GLU A 31 15.045 6.031 2.859 1.00 14.52 O ATOM 456 CB GLU A 31 13.075 8.460 2.319 1.00 24.41 C ATOM 457 CG GLU A 31 14.231 9.127 3.056 1.00 71.02 C ATOM 458 CD GLU A 31 15.311 9.643 2.116 1.00 14.25 C ATOM 459 OE1 GLU A 31 15.052 10.626 1.387 1.00 33.52 O ATOM 460 OE2 GLU A 31 16.418 9.061 2.093 1.00 14.12 O ATOM 0 H GLU A 31 11.441 7.234 0.941 1.00 10.01 H new ATOM 0 HA GLU A 31 14.319 7.481 0.836 1.00 74.41 H new ATOM 0 HB2 GLU A 31 12.604 9.197 1.668 1.00 24.41 H new ATOM 0 HB3 GLU A 31 12.325 8.154 3.049 1.00 24.41 H new ATOM 0 HG2 GLU A 31 13.847 9.956 3.650 1.00 71.02 H new ATOM 0 HG3 GLU A 31 14.672 8.413 3.752 1.00 71.02 H new ATOM 467 N ASP A 32 13.000 5.114 2.623 1.00 13.40 N ATOM 468 CA ASP A 32 13.254 4.017 3.571 1.00 71.05 C ATOM 469 C ASP A 32 13.355 2.641 2.869 1.00 13.54 C ATOM 470 O ASP A 32 13.595 1.621 3.513 1.00 53.35 O ATOM 471 CB ASP A 32 12.146 4.001 4.639 1.00 74.34 C ATOM 472 CG ASP A 32 12.476 3.105 5.825 1.00 30.45 C ATOM 473 OD1 ASP A 32 13.599 3.217 6.361 1.00 62.33 O ATOM 474 OD2 ASP A 32 11.607 2.310 6.247 1.00 5.20 O ATOM 0 H ASP A 32 12.086 5.075 2.172 1.00 13.40 H new ATOM 0 HA ASP A 32 14.220 4.197 4.042 1.00 71.05 H new ATOM 0 HB2 ASP A 32 11.977 5.017 4.995 1.00 74.34 H new ATOM 0 HB3 ASP A 32 11.215 3.664 4.184 1.00 74.34 H new ATOM 479 N LYS A 33 13.211 2.613 1.538 1.00 43.30 N ATOM 480 CA LYS A 33 13.272 1.347 0.773 1.00 21.34 C ATOM 481 C LYS A 33 14.716 0.812 0.621 1.00 24.02 C ATOM 482 O LYS A 33 15.039 0.154 -0.371 1.00 12.15 O ATOM 483 CB LYS A 33 12.654 1.537 -0.623 1.00 21.44 C ATOM 484 CG LYS A 33 13.324 2.633 -1.453 1.00 62.14 C ATOM 485 CD LYS A 33 12.893 2.603 -2.924 1.00 32.15 C ATOM 486 CE LYS A 33 13.710 1.606 -3.750 1.00 1.25 C ATOM 487 NZ LYS A 33 13.553 0.200 -3.287 1.00 71.13 N ATOM 0 H LYS A 33 13.052 3.442 0.966 1.00 43.30 H new ATOM 0 HA LYS A 33 12.702 0.612 1.341 1.00 21.34 H new ATOM 0 HB2 LYS A 33 12.714 0.595 -1.167 1.00 21.44 H new ATOM 0 HB3 LYS A 33 11.596 1.774 -0.512 1.00 21.44 H new ATOM 0 HG2 LYS A 33 13.081 3.606 -1.027 1.00 62.14 H new ATOM 0 HG3 LYS A 33 14.406 2.519 -1.393 1.00 62.14 H new ATOM 0 HD2 LYS A 33 11.836 2.342 -2.985 1.00 32.15 H new ATOM 0 HD3 LYS A 33 13.000 3.600 -3.352 1.00 32.15 H new ATOM 0 HE2 LYS A 33 13.407 1.674 -4.795 1.00 1.25 H new ATOM 0 HE3 LYS A 33 14.763 1.882 -3.704 1.00 1.25 H new ATOM 0 HZ1 LYS A 33 13.942 -0.447 -4.002 1.00 71.13 H new ATOM 0 HZ2 LYS A 33 14.063 0.071 -2.390 1.00 71.13 H new ATOM 0 HZ3 LYS A 33 12.544 -0.008 -3.145 1.00 71.13 H new ATOM 501 N ALA A 34 15.567 1.067 1.611 1.00 54.31 N ATOM 502 CA ALA A 34 16.973 0.648 1.557 1.00 44.14 C ATOM 503 C ALA A 34 17.154 -0.823 1.970 1.00 33.42 C ATOM 504 O ALA A 34 17.956 -1.549 1.381 1.00 35.33 O ATOM 505 CB ALA A 34 17.819 1.554 2.449 1.00 22.10 C ATOM 0 H ALA A 34 15.311 1.563 2.465 1.00 54.31 H new ATOM 0 HA ALA A 34 17.306 0.738 0.523 1.00 44.14 H new ATOM 0 HB1 ALA A 34 18.861 1.238 2.405 1.00 22.10 H new ATOM 0 HB2 ALA A 34 17.737 2.584 2.103 1.00 22.10 H new ATOM 0 HB3 ALA A 34 17.463 1.487 3.477 1.00 22.10 H new ATOM 511 N PHE A 35 16.404 -1.253 2.984 1.00 1.50 N ATOM 512 CA PHE A 35 16.536 -2.614 3.525 1.00 53.15 C ATOM 513 C PHE A 35 15.215 -3.399 3.427 1.00 64.00 C ATOM 514 O PHE A 35 14.199 -2.990 3.991 1.00 34.44 O ATOM 515 CB PHE A 35 16.986 -2.552 4.994 1.00 63.34 C ATOM 516 CG PHE A 35 18.254 -1.763 5.209 1.00 32.24 C ATOM 517 CD1 PHE A 35 19.495 -2.342 4.987 1.00 53.14 C ATOM 518 CD2 PHE A 35 18.205 -0.440 5.634 1.00 32.24 C ATOM 519 CE1 PHE A 35 20.656 -1.622 5.181 1.00 54.52 C ATOM 520 CE2 PHE A 35 19.364 0.283 5.829 1.00 33.12 C ATOM 521 CZ PHE A 35 20.591 -0.308 5.603 1.00 32.34 C ATOM 0 H PHE A 35 15.698 -0.683 3.450 1.00 1.50 H new ATOM 0 HA PHE A 35 17.284 -3.135 2.927 1.00 53.15 H new ATOM 0 HB2 PHE A 35 16.188 -2.110 5.590 1.00 63.34 H new ATOM 0 HB3 PHE A 35 17.134 -3.567 5.362 1.00 63.34 H new ATOM 0 HD1 PHE A 35 19.553 -3.369 4.658 1.00 53.14 H new ATOM 0 HD2 PHE A 35 17.248 0.027 5.814 1.00 32.24 H new ATOM 0 HE1 PHE A 35 21.615 -2.085 5.003 1.00 54.52 H new ATOM 0 HE2 PHE A 35 19.311 1.310 6.158 1.00 33.12 H new ATOM 0 HZ PHE A 35 21.499 0.256 5.756 1.00 32.34 H new ATOM 531 N PRO A 36 15.207 -4.543 2.712 1.00 43.23 N ATOM 532 CA PRO A 36 14.027 -5.420 2.647 1.00 31.22 C ATOM 533 C PRO A 36 13.769 -6.135 3.986 1.00 53.04 C ATOM 534 O PRO A 36 14.234 -7.258 4.211 1.00 4.11 O ATOM 535 CB PRO A 36 14.387 -6.424 1.539 1.00 45.12 C ATOM 536 CG PRO A 36 15.880 -6.451 1.521 1.00 13.21 C ATOM 537 CD PRO A 36 16.330 -5.063 1.906 1.00 42.22 C ATOM 0 HA PRO A 36 13.109 -4.869 2.443 1.00 31.22 H new ATOM 0 HB2 PRO A 36 13.976 -7.411 1.750 1.00 45.12 H new ATOM 0 HB3 PRO A 36 13.985 -6.111 0.575 1.00 45.12 H new ATOM 0 HG2 PRO A 36 16.265 -7.193 2.221 1.00 13.21 H new ATOM 0 HG3 PRO A 36 16.253 -6.721 0.533 1.00 13.21 H new ATOM 0 HD2 PRO A 36 17.257 -5.087 2.479 1.00 42.22 H new ATOM 0 HD3 PRO A 36 16.514 -4.443 1.028 1.00 42.22 H new ATOM 545 N ARG A 37 13.060 -5.455 4.885 1.00 3.35 N ATOM 546 CA ARG A 37 12.762 -5.989 6.220 1.00 42.20 C ATOM 547 C ARG A 37 11.782 -7.178 6.144 1.00 1.40 C ATOM 548 O ARG A 37 12.194 -8.339 6.178 1.00 60.11 O ATOM 549 CB ARG A 37 12.188 -4.868 7.098 1.00 44.41 C ATOM 550 CG ARG A 37 13.113 -3.659 7.245 1.00 44.12 C ATOM 551 CD ARG A 37 14.193 -3.893 8.295 1.00 1.14 C ATOM 552 NE ARG A 37 13.619 -4.003 9.633 1.00 75.45 N ATOM 553 CZ ARG A 37 14.306 -4.010 10.741 1.00 64.22 C ATOM 554 NH1 ARG A 37 15.599 -3.990 10.725 1.00 0.43 N ATOM 555 NH2 ARG A 37 13.682 -4.048 11.870 1.00 30.03 N ATOM 0 H ARG A 37 12.677 -4.525 4.714 1.00 3.35 H new ATOM 0 HA ARG A 37 13.686 -6.359 6.663 1.00 42.20 H new ATOM 0 HB2 ARG A 37 11.240 -4.538 6.674 1.00 44.41 H new ATOM 0 HB3 ARG A 37 11.972 -5.270 8.088 1.00 44.41 H new ATOM 0 HG2 ARG A 37 13.581 -3.441 6.285 1.00 44.12 H new ATOM 0 HG3 ARG A 37 12.525 -2.783 7.518 1.00 44.12 H new ATOM 0 HD2 ARG A 37 14.743 -4.804 8.057 1.00 1.14 H new ATOM 0 HD3 ARG A 37 14.910 -3.072 8.271 1.00 1.14 H new ATOM 0 HE ARG A 37 12.605 -4.080 9.706 1.00 75.45 H new ATOM 0 HH11 ARG A 37 16.098 -3.968 9.836 1.00 0.43 H new ATOM 0 HH12 ARG A 37 16.120 -3.996 11.602 1.00 0.43 H new ATOM 0 HH21 ARG A 37 12.662 -4.072 11.889 1.00 30.03 H new ATOM 0 HH22 ARG A 37 14.208 -4.054 12.744 1.00 30.03 H new ATOM 569 N LEU A 38 10.490 -6.874 6.052 1.00 14.40 N ATOM 570 CA LEU A 38 9.457 -7.888 5.797 1.00 54.01 C ATOM 571 C LEU A 38 8.196 -7.232 5.212 1.00 60.41 C ATOM 572 O LEU A 38 7.137 -7.854 5.105 1.00 62.53 O ATOM 573 CB LEU A 38 9.148 -8.690 7.083 1.00 55.25 C ATOM 574 CG LEU A 38 8.706 -7.875 8.319 1.00 74.34 C ATOM 575 CD1 LEU A 38 7.204 -7.595 8.300 1.00 55.03 C ATOM 576 CD2 LEU A 38 9.100 -8.597 9.608 1.00 23.52 C ATOM 0 H LEU A 38 10.126 -5.926 6.151 1.00 14.40 H new ATOM 0 HA LEU A 38 9.833 -8.596 5.058 1.00 54.01 H new ATOM 0 HB2 LEU A 38 8.365 -9.412 6.854 1.00 55.25 H new ATOM 0 HB3 LEU A 38 10.038 -9.259 7.351 1.00 55.25 H new ATOM 0 HG LEU A 38 9.222 -6.916 8.283 1.00 74.34 H new ATOM 0 HD11 LEU A 38 6.930 -7.020 9.184 1.00 55.03 H new ATOM 0 HD12 LEU A 38 6.951 -7.027 7.405 1.00 55.03 H new ATOM 0 HD13 LEU A 38 6.658 -8.538 8.297 1.00 55.03 H new ATOM 0 HD21 LEU A 38 8.780 -8.008 10.467 1.00 23.52 H new ATOM 0 HD22 LEU A 38 8.619 -9.575 9.639 1.00 23.52 H new ATOM 0 HD23 LEU A 38 10.182 -8.724 9.638 1.00 23.52 H new ATOM 588 N GLU A 39 8.351 -5.979 4.780 1.00 41.23 N ATOM 589 CA GLU A 39 7.246 -5.164 4.263 1.00 3.34 C ATOM 590 C GLU A 39 6.968 -5.442 2.775 1.00 43.54 C ATOM 591 O GLU A 39 6.176 -4.744 2.140 1.00 74.51 O ATOM 592 CB GLU A 39 7.555 -3.672 4.471 1.00 74.33 C ATOM 593 CG GLU A 39 7.247 -3.146 5.875 1.00 51.35 C ATOM 594 CD GLU A 39 7.964 -3.901 6.983 1.00 33.10 C ATOM 595 OE1 GLU A 39 9.212 -3.939 6.973 1.00 3.54 O ATOM 596 OE2 GLU A 39 7.284 -4.455 7.872 1.00 61.44 O ATOM 0 H GLU A 39 9.250 -5.497 4.778 1.00 41.23 H new ATOM 0 HA GLU A 39 6.349 -5.436 4.819 1.00 3.34 H new ATOM 0 HB2 GLU A 39 8.610 -3.500 4.256 1.00 74.33 H new ATOM 0 HB3 GLU A 39 6.983 -3.092 3.747 1.00 74.33 H new ATOM 0 HG2 GLU A 39 7.524 -2.093 5.927 1.00 51.35 H new ATOM 0 HG3 GLU A 39 6.172 -3.202 6.046 1.00 51.35 H new ATOM 603 N GLU A 40 7.601 -6.475 2.228 1.00 74.21 N ATOM 604 CA GLU A 40 7.404 -6.851 0.820 1.00 13.13 C ATOM 605 C GLU A 40 5.967 -7.354 0.558 1.00 3.41 C ATOM 606 O GLU A 40 5.581 -7.598 -0.587 1.00 73.55 O ATOM 607 CB GLU A 40 8.411 -7.939 0.401 1.00 41.23 C ATOM 608 CG GLU A 40 9.879 -7.588 0.652 1.00 71.34 C ATOM 609 CD GLU A 40 10.308 -7.788 2.100 1.00 42.14 C ATOM 610 OE1 GLU A 40 10.446 -8.958 2.522 1.00 62.41 O ATOM 611 OE2 GLU A 40 10.497 -6.786 2.822 1.00 42.22 O ATOM 0 H GLU A 40 8.257 -7.071 2.733 1.00 74.21 H new ATOM 0 HA GLU A 40 7.569 -5.954 0.224 1.00 13.13 H new ATOM 0 HB2 GLU A 40 8.175 -8.858 0.938 1.00 41.23 H new ATOM 0 HB3 GLU A 40 8.278 -8.147 -0.661 1.00 41.23 H new ATOM 0 HG2 GLU A 40 10.507 -8.201 0.006 1.00 71.34 H new ATOM 0 HG3 GLU A 40 10.050 -6.549 0.370 1.00 71.34 H new ATOM 618 N ARG A 41 5.184 -7.506 1.625 1.00 41.41 N ATOM 619 CA ARG A 41 3.808 -8.014 1.535 1.00 13.44 C ATOM 620 C ARG A 41 2.797 -6.900 1.881 1.00 52.33 C ATOM 621 O ARG A 41 2.853 -6.327 2.969 1.00 73.55 O ATOM 622 CB ARG A 41 3.649 -9.199 2.513 1.00 4.45 C ATOM 623 CG ARG A 41 2.917 -10.422 1.960 1.00 14.31 C ATOM 624 CD ARG A 41 1.467 -10.130 1.589 1.00 4.21 C ATOM 625 NE ARG A 41 0.679 -11.358 1.495 1.00 41.42 N ATOM 626 CZ ARG A 41 -0.313 -11.548 0.668 1.00 0.12 C ATOM 627 NH1 ARG A 41 -0.633 -10.646 -0.206 1.00 30.21 N ATOM 628 NH2 ARG A 41 -0.965 -12.664 0.705 1.00 10.41 N ATOM 0 H ARG A 41 5.480 -7.282 2.575 1.00 41.41 H new ATOM 0 HA ARG A 41 3.610 -8.347 0.516 1.00 13.44 H new ATOM 0 HB2 ARG A 41 4.641 -9.510 2.842 1.00 4.45 H new ATOM 0 HB3 ARG A 41 3.116 -8.848 3.396 1.00 4.45 H new ATOM 0 HG2 ARG A 41 3.445 -10.788 1.079 1.00 14.31 H new ATOM 0 HG3 ARG A 41 2.943 -11.220 2.702 1.00 14.31 H new ATOM 0 HD2 ARG A 41 1.026 -9.470 2.335 1.00 4.21 H new ATOM 0 HD3 ARG A 41 1.434 -9.602 0.636 1.00 4.21 H new ATOM 0 HE ARG A 41 0.923 -12.124 2.123 1.00 41.42 H new ATOM 0 HH11 ARG A 41 -0.107 -9.773 -0.254 1.00 30.21 H new ATOM 0 HH12 ARG A 41 -1.411 -10.809 -0.846 1.00 30.21 H new ATOM 0 HH21 ARG A 41 -0.703 -13.386 1.376 1.00 10.41 H new ATOM 0 HH22 ARG A 41 -1.742 -12.822 0.063 1.00 10.41 H new ATOM 642 N HIS A 42 1.862 -6.605 0.970 1.00 62.11 N ATOM 643 CA HIS A 42 0.846 -5.556 1.210 1.00 44.31 C ATOM 644 C HIS A 42 0.122 -5.748 2.556 1.00 62.02 C ATOM 645 O HIS A 42 -0.209 -4.778 3.239 1.00 73.02 O ATOM 646 CB HIS A 42 -0.190 -5.527 0.074 1.00 60.04 C ATOM 647 CG HIS A 42 0.286 -4.850 -1.178 1.00 62.14 C ATOM 648 ND1 HIS A 42 0.345 -3.537 -1.506 1.00 33.50 N flip ATOM 649 CD2 HIS A 42 0.743 -5.533 -2.284 1.00 23.12 C flip ATOM 650 CE1 HIS A 42 0.832 -3.457 -2.788 1.00 53.21 C flip ATOM 651 NE2 HIS A 42 1.065 -4.674 -3.229 1.00 42.42 N flip ATOM 0 H HIS A 42 1.782 -7.069 0.065 1.00 62.11 H new ATOM 0 HA HIS A 42 1.379 -4.606 1.242 1.00 44.31 H new ATOM 0 HB2 HIS A 42 -0.477 -6.551 -0.167 1.00 60.04 H new ATOM 0 HB3 HIS A 42 -1.087 -5.020 0.429 1.00 60.04 H new ATOM 0 HD2 HIS A 42 0.825 -6.607 -2.364 1.00 23.12 H new ATOM 0 HE1 HIS A 42 0.996 -2.545 -3.342 1.00 53.21 H new ATOM 0 HE2 HIS A 42 1.434 -4.913 -4.150 1.00 42.42 H new ATOM 660 N GLN A 43 -0.110 -7.004 2.924 1.00 42.44 N ATOM 661 CA GLN A 43 -0.773 -7.354 4.189 1.00 54.34 C ATOM 662 C GLN A 43 -0.100 -6.681 5.404 1.00 54.04 C ATOM 663 O GLN A 43 -0.772 -6.075 6.241 1.00 43.53 O ATOM 664 CB GLN A 43 -0.751 -8.878 4.364 1.00 53.34 C ATOM 665 CG GLN A 43 -1.450 -9.381 5.621 1.00 14.32 C ATOM 666 CD GLN A 43 -1.308 -10.883 5.803 1.00 53.24 C ATOM 667 OE1 GLN A 43 -0.314 -11.479 5.398 1.00 31.22 O ATOM 668 NE2 GLN A 43 -2.297 -11.506 6.403 1.00 12.31 N ATOM 0 H GLN A 43 0.153 -7.811 2.359 1.00 42.44 H new ATOM 0 HA GLN A 43 -1.799 -6.990 4.142 1.00 54.34 H new ATOM 0 HB2 GLN A 43 -1.220 -9.337 3.494 1.00 53.34 H new ATOM 0 HB3 GLN A 43 0.286 -9.214 4.381 1.00 53.34 H new ATOM 0 HG2 GLN A 43 -1.036 -8.872 6.492 1.00 14.32 H new ATOM 0 HG3 GLN A 43 -2.508 -9.122 5.573 1.00 14.32 H new ATOM 0 HE21 GLN A 43 -3.109 -10.980 6.727 1.00 12.31 H new ATOM 0 HE22 GLN A 43 -2.253 -12.515 6.544 1.00 12.31 H new ATOM 677 N VAL A 44 1.226 -6.785 5.494 1.00 11.32 N ATOM 678 CA VAL A 44 1.966 -6.225 6.634 1.00 61.14 C ATOM 679 C VAL A 44 2.165 -4.705 6.499 1.00 72.01 C ATOM 680 O VAL A 44 2.333 -4.007 7.500 1.00 21.02 O ATOM 681 CB VAL A 44 3.341 -6.916 6.826 1.00 53.11 C ATOM 682 CG1 VAL A 44 3.163 -8.418 7.059 1.00 53.22 C ATOM 683 CG2 VAL A 44 4.253 -6.658 5.631 1.00 41.33 C ATOM 0 H VAL A 44 1.810 -7.248 4.798 1.00 11.32 H new ATOM 0 HA VAL A 44 1.355 -6.417 7.516 1.00 61.14 H new ATOM 0 HB VAL A 44 3.815 -6.487 7.709 1.00 53.11 H new ATOM 0 HG11 VAL A 44 4.139 -8.884 7.191 1.00 53.22 H new ATOM 0 HG12 VAL A 44 2.560 -8.579 7.953 1.00 53.22 H new ATOM 0 HG13 VAL A 44 2.662 -8.863 6.199 1.00 53.22 H new ATOM 0 HG21 VAL A 44 5.211 -7.153 5.791 1.00 41.33 H new ATOM 0 HG22 VAL A 44 3.788 -7.050 4.727 1.00 41.33 H new ATOM 0 HG23 VAL A 44 4.413 -5.586 5.520 1.00 41.33 H new ATOM 693 N ILE A 45 2.147 -4.200 5.261 1.00 0.54 N ATOM 694 CA ILE A 45 2.231 -2.751 5.013 1.00 54.13 C ATOM 695 C ILE A 45 1.072 -2.007 5.696 1.00 50.43 C ATOM 696 O ILE A 45 1.280 -0.998 6.368 1.00 20.50 O ATOM 697 CB ILE A 45 2.210 -2.421 3.495 1.00 73.33 C ATOM 698 CG1 ILE A 45 3.471 -2.954 2.798 1.00 24.12 C ATOM 699 CG2 ILE A 45 2.081 -0.911 3.270 1.00 71.42 C ATOM 700 CD1 ILE A 45 4.733 -2.207 3.173 1.00 2.32 C ATOM 0 H ILE A 45 2.075 -4.768 4.417 1.00 0.54 H new ATOM 0 HA ILE A 45 3.181 -2.420 5.433 1.00 54.13 H new ATOM 0 HB ILE A 45 1.341 -2.915 3.059 1.00 73.33 H new ATOM 0 HG12 ILE A 45 3.595 -4.008 3.047 1.00 24.12 H new ATOM 0 HG13 ILE A 45 3.331 -2.895 1.719 1.00 24.12 H new ATOM 0 HG21 ILE A 45 2.068 -0.702 2.200 1.00 71.42 H new ATOM 0 HG22 ILE A 45 1.155 -0.554 3.720 1.00 71.42 H new ATOM 0 HG23 ILE A 45 2.928 -0.401 3.729 1.00 71.42 H new ATOM 0 HD11 ILE A 45 5.582 -2.638 2.643 1.00 2.32 H new ATOM 0 HD12 ILE A 45 4.629 -1.157 2.899 1.00 2.32 H new ATOM 0 HD13 ILE A 45 4.897 -2.287 4.248 1.00 2.32 H new ATOM 712 N ARG A 46 -0.149 -2.521 5.519 1.00 2.51 N ATOM 713 CA ARG A 46 -1.351 -1.908 6.104 1.00 52.13 C ATOM 714 C ARG A 46 -1.191 -1.694 7.621 1.00 71.13 C ATOM 715 O ARG A 46 -1.537 -0.637 8.150 1.00 24.01 O ATOM 716 CB ARG A 46 -2.578 -2.786 5.821 1.00 44.42 C ATOM 717 CG ARG A 46 -3.909 -2.117 6.154 1.00 1.24 C ATOM 718 CD ARG A 46 -5.085 -3.060 5.921 1.00 1.10 C ATOM 719 NE ARG A 46 -6.372 -2.385 6.075 1.00 64.23 N ATOM 720 CZ ARG A 46 -7.453 -2.953 6.538 1.00 70.33 C ATOM 721 NH1 ARG A 46 -7.438 -4.187 6.937 1.00 33.22 N ATOM 722 NH2 ARG A 46 -8.555 -2.281 6.601 1.00 42.45 N ATOM 0 H ARG A 46 -0.334 -3.363 4.974 1.00 2.51 H new ATOM 0 HA ARG A 46 -1.491 -0.931 5.641 1.00 52.13 H new ATOM 0 HB2 ARG A 46 -2.577 -3.066 4.767 1.00 44.42 H new ATOM 0 HB3 ARG A 46 -2.493 -3.708 6.396 1.00 44.42 H new ATOM 0 HG2 ARG A 46 -3.903 -1.792 7.194 1.00 1.24 H new ATOM 0 HG3 ARG A 46 -4.031 -1.224 5.541 1.00 1.24 H new ATOM 0 HD2 ARG A 46 -5.016 -3.483 4.919 1.00 1.10 H new ATOM 0 HD3 ARG A 46 -5.026 -3.892 6.623 1.00 1.10 H new ATOM 0 HE ARG A 46 -6.430 -1.404 5.802 1.00 64.23 H new ATOM 0 HH11 ARG A 46 -6.574 -4.727 6.892 1.00 33.22 H new ATOM 0 HH12 ARG A 46 -8.290 -4.617 7.296 1.00 33.22 H new ATOM 0 HH21 ARG A 46 -8.579 -1.310 6.290 1.00 42.45 H new ATOM 0 HH22 ARG A 46 -9.401 -2.722 6.962 1.00 42.45 H new ATOM 736 N ALA A 47 -0.657 -2.700 8.310 1.00 44.25 N ATOM 737 CA ALA A 47 -0.408 -2.606 9.754 1.00 72.14 C ATOM 738 C ALA A 47 0.814 -1.724 10.057 1.00 2.05 C ATOM 739 O ALA A 47 0.797 -0.912 10.986 1.00 51.24 O ATOM 740 CB ALA A 47 -0.219 -4.002 10.344 1.00 42.40 C ATOM 0 H ALA A 47 -0.387 -3.592 7.895 1.00 44.25 H new ATOM 0 HA ALA A 47 -1.276 -2.137 10.218 1.00 72.14 H new ATOM 0 HB1 ALA A 47 -0.035 -3.922 11.415 1.00 42.40 H new ATOM 0 HB2 ALA A 47 -1.118 -4.594 10.173 1.00 42.40 H new ATOM 0 HB3 ALA A 47 0.631 -4.487 9.865 1.00 42.40 H new ATOM 746 N TYR A 48 1.863 -1.874 9.251 1.00 61.44 N ATOM 747 CA TYR A 48 3.111 -1.127 9.444 1.00 72.12 C ATOM 748 C TYR A 48 2.890 0.391 9.335 1.00 41.41 C ATOM 749 O TYR A 48 3.387 1.159 10.162 1.00 51.32 O ATOM 750 CB TYR A 48 4.163 -1.581 8.421 1.00 63.32 C ATOM 751 CG TYR A 48 5.500 -0.879 8.566 1.00 2.14 C ATOM 752 CD1 TYR A 48 6.313 -1.119 9.668 1.00 73.25 C ATOM 753 CD2 TYR A 48 5.946 0.029 7.609 1.00 22.24 C ATOM 754 CE1 TYR A 48 7.528 -0.479 9.812 1.00 12.11 C ATOM 755 CE2 TYR A 48 7.161 0.673 7.748 1.00 42.44 C ATOM 756 CZ TYR A 48 7.948 0.415 8.851 1.00 22.12 C ATOM 757 OH TYR A 48 9.155 1.059 8.997 1.00 41.12 O ATOM 0 H TYR A 48 1.876 -2.509 8.453 1.00 61.44 H new ATOM 0 HA TYR A 48 3.470 -1.339 10.451 1.00 72.12 H new ATOM 0 HB2 TYR A 48 4.314 -2.656 8.522 1.00 63.32 H new ATOM 0 HB3 TYR A 48 3.778 -1.406 7.416 1.00 63.32 H new ATOM 0 HD1 TYR A 48 5.989 -1.818 10.425 1.00 73.25 H new ATOM 0 HD2 TYR A 48 5.332 0.233 6.744 1.00 22.24 H new ATOM 0 HE1 TYR A 48 8.147 -0.678 10.674 1.00 12.11 H new ATOM 0 HE2 TYR A 48 7.492 1.375 6.997 1.00 42.44 H new ATOM 0 HH TYR A 48 9.303 1.654 8.233 1.00 41.12 H new ATOM 767 N VAL A 49 2.143 0.822 8.321 1.00 43.40 N ATOM 768 CA VAL A 49 1.873 2.251 8.119 1.00 54.25 C ATOM 769 C VAL A 49 1.082 2.847 9.294 1.00 10.15 C ATOM 770 O VAL A 49 1.362 3.958 9.729 1.00 53.53 O ATOM 771 CB VAL A 49 1.125 2.522 6.788 1.00 24.23 C ATOM 772 CG1 VAL A 49 1.980 2.083 5.601 1.00 35.02 C ATOM 773 CG2 VAL A 49 -0.239 1.833 6.767 1.00 64.10 C ATOM 0 H VAL A 49 1.714 0.209 7.628 1.00 43.40 H new ATOM 0 HA VAL A 49 2.845 2.742 8.067 1.00 54.25 H new ATOM 0 HB VAL A 49 0.949 3.595 6.709 1.00 24.23 H new ATOM 0 HG11 VAL A 49 1.443 2.279 4.673 1.00 35.02 H new ATOM 0 HG12 VAL A 49 2.917 2.640 5.602 1.00 35.02 H new ATOM 0 HG13 VAL A 49 2.191 1.017 5.679 1.00 35.02 H new ATOM 0 HG21 VAL A 49 -0.738 2.043 5.821 1.00 64.10 H new ATOM 0 HG22 VAL A 49 -0.105 0.757 6.876 1.00 64.10 H new ATOM 0 HG23 VAL A 49 -0.849 2.208 7.589 1.00 64.10 H new ATOM 783 N MET A 50 0.115 2.094 9.824 1.00 74.15 N ATOM 784 CA MET A 50 -0.661 2.542 10.992 1.00 42.14 C ATOM 785 C MET A 50 0.199 2.535 12.271 1.00 63.43 C ATOM 786 O MET A 50 -0.182 3.102 13.296 1.00 33.00 O ATOM 787 CB MET A 50 -1.905 1.655 11.177 1.00 3.21 C ATOM 788 CG MET A 50 -2.869 1.692 9.997 1.00 74.01 C ATOM 789 SD MET A 50 -4.366 0.723 10.279 1.00 1.15 S ATOM 790 CE MET A 50 -3.671 -0.905 10.568 1.00 72.21 C ATOM 0 H MET A 50 -0.151 1.176 9.468 1.00 74.15 H new ATOM 0 HA MET A 50 -0.982 3.568 10.810 1.00 42.14 H new ATOM 0 HB2 MET A 50 -1.585 0.626 11.340 1.00 3.21 H new ATOM 0 HB3 MET A 50 -2.434 1.971 12.076 1.00 3.21 H new ATOM 0 HG2 MET A 50 -3.145 2.726 9.793 1.00 74.01 H new ATOM 0 HG3 MET A 50 -2.362 1.316 9.108 1.00 74.01 H new ATOM 0 HE1 MET A 50 -4.458 -1.584 10.897 1.00 72.21 H new ATOM 0 HE2 MET A 50 -3.229 -1.281 9.645 1.00 72.21 H new ATOM 0 HE3 MET A 50 -2.902 -0.841 11.338 1.00 72.21 H new ATOM 800 N SER A 51 1.363 1.888 12.199 1.00 2.11 N ATOM 801 CA SER A 51 2.311 1.842 13.327 1.00 43.05 C ATOM 802 C SER A 51 3.338 2.993 13.259 1.00 51.52 C ATOM 803 O SER A 51 4.178 3.138 14.146 1.00 71.24 O ATOM 804 CB SER A 51 3.046 0.490 13.336 1.00 63.40 C ATOM 805 OG SER A 51 3.995 0.403 14.393 1.00 24.41 O ATOM 0 H SER A 51 1.678 1.385 11.370 1.00 2.11 H new ATOM 0 HA SER A 51 1.739 1.959 14.247 1.00 43.05 H new ATOM 0 HB2 SER A 51 2.319 -0.316 13.435 1.00 63.40 H new ATOM 0 HB3 SER A 51 3.553 0.347 12.382 1.00 63.40 H new ATOM 0 HG SER A 51 4.292 1.303 14.641 1.00 24.41 H new ATOM 811 N ASN A 52 3.270 3.803 12.199 1.00 50.10 N ATOM 812 CA ASN A 52 4.219 4.915 11.998 1.00 31.43 C ATOM 813 C ASN A 52 3.494 6.220 11.602 1.00 15.43 C ATOM 814 O ASN A 52 3.687 7.268 12.225 1.00 30.41 O ATOM 815 CB ASN A 52 5.256 4.544 10.924 1.00 22.42 C ATOM 816 CG ASN A 52 6.189 3.427 11.367 1.00 72.25 C ATOM 817 OD1 ASN A 52 7.263 3.671 11.906 1.00 12.13 O ATOM 818 ND2 ASN A 52 5.788 2.192 11.148 1.00 21.41 N ATOM 0 H ASN A 52 2.569 3.714 11.463 1.00 50.10 H new ATOM 0 HA ASN A 52 4.727 5.089 12.947 1.00 31.43 H new ATOM 0 HB2 ASN A 52 4.738 4.239 10.015 1.00 22.42 H new ATOM 0 HB3 ASN A 52 5.846 5.426 10.674 1.00 22.42 H new ATOM 0 HD21 ASN A 52 6.376 1.407 11.429 1.00 21.41 H new ATOM 0 HD22 ASN A 52 4.889 2.020 10.697 1.00 21.41 H new ATOM 825 N TYR A 53 2.667 6.151 10.560 1.00 60.40 N ATOM 826 CA TYR A 53 1.933 7.323 10.067 1.00 63.54 C ATOM 827 C TYR A 53 0.624 7.538 10.845 1.00 23.34 C ATOM 828 O TYR A 53 -0.041 6.583 11.241 1.00 44.02 O ATOM 829 CB TYR A 53 1.626 7.164 8.572 1.00 55.43 C ATOM 830 CG TYR A 53 2.843 6.825 7.732 1.00 2.24 C ATOM 831 CD1 TYR A 53 3.940 7.675 7.687 1.00 50.54 C ATOM 832 CD2 TYR A 53 2.895 5.649 6.991 1.00 5.42 C ATOM 833 CE1 TYR A 53 5.052 7.366 6.926 1.00 71.05 C ATOM 834 CE2 TYR A 53 4.003 5.332 6.228 1.00 24.35 C ATOM 835 CZ TYR A 53 5.078 6.193 6.198 1.00 75.11 C ATOM 836 OH TYR A 53 6.185 5.880 5.438 1.00 53.11 O ATOM 0 H TYR A 53 2.486 5.294 10.037 1.00 60.40 H new ATOM 0 HA TYR A 53 2.566 8.198 10.219 1.00 63.54 H new ATOM 0 HB2 TYR A 53 0.878 6.381 8.445 1.00 55.43 H new ATOM 0 HB3 TYR A 53 1.185 8.089 8.200 1.00 55.43 H new ATOM 0 HD1 TYR A 53 3.924 8.593 8.256 1.00 50.54 H new ATOM 0 HD2 TYR A 53 2.054 4.971 7.012 1.00 5.42 H new ATOM 0 HE1 TYR A 53 5.896 8.039 6.901 1.00 71.05 H new ATOM 0 HE2 TYR A 53 4.026 4.415 5.659 1.00 24.35 H new ATOM 0 HH TYR A 53 6.764 6.667 5.364 1.00 53.11 H new ATOM 846 N THR A 54 0.258 8.801 11.047 1.00 12.32 N ATOM 847 CA THR A 54 -0.954 9.152 11.805 1.00 24.30 C ATOM 848 C THR A 54 -1.964 9.929 10.951 1.00 32.32 C ATOM 849 O THR A 54 -3.156 9.601 10.927 1.00 72.34 O ATOM 850 CB THR A 54 -0.609 10.003 13.054 1.00 53.51 C ATOM 851 OG1 THR A 54 0.072 11.209 12.658 1.00 73.14 O ATOM 852 CG2 THR A 54 0.263 9.220 14.033 1.00 23.03 C ATOM 0 H THR A 54 0.780 9.605 10.698 1.00 12.32 H new ATOM 0 HA THR A 54 -1.402 8.207 12.113 1.00 24.30 H new ATOM 0 HB THR A 54 -1.543 10.258 13.554 1.00 53.51 H new ATOM 0 HG1 THR A 54 0.284 11.741 13.453 1.00 73.14 H new ATOM 0 HG21 THR A 54 0.488 9.843 14.898 1.00 23.03 H new ATOM 0 HG22 THR A 54 -0.268 8.326 14.358 1.00 23.03 H new ATOM 0 HG23 THR A 54 1.192 8.932 13.542 1.00 23.03 H new ATOM 860 N ASP A 55 -1.482 10.961 10.255 1.00 2.43 N ATOM 861 CA ASP A 55 -2.345 11.833 9.442 1.00 60.55 C ATOM 862 C ASP A 55 -3.252 11.054 8.474 1.00 10.34 C ATOM 863 O ASP A 55 -2.864 10.029 7.907 1.00 34.34 O ATOM 864 CB ASP A 55 -1.502 12.854 8.674 1.00 41.33 C ATOM 865 CG ASP A 55 -0.940 13.931 9.586 1.00 11.11 C ATOM 866 OD1 ASP A 55 -1.698 14.857 9.945 1.00 62.24 O ATOM 867 OD2 ASP A 55 0.247 13.858 9.958 1.00 44.23 O ATOM 0 H ASP A 55 -0.495 11.217 10.236 1.00 2.43 H new ATOM 0 HA ASP A 55 -3.004 12.352 10.138 1.00 60.55 H new ATOM 0 HB2 ASP A 55 -0.682 12.342 8.171 1.00 41.33 H new ATOM 0 HB3 ASP A 55 -2.112 13.318 7.899 1.00 41.33 H new ATOM 872 N HIS A 56 -4.462 11.582 8.285 1.00 30.20 N ATOM 873 CA HIS A 56 -5.520 10.931 7.499 1.00 54.24 C ATOM 874 C HIS A 56 -5.034 10.474 6.110 1.00 63.43 C ATOM 875 O HIS A 56 -5.146 9.300 5.762 1.00 71.31 O ATOM 876 CB HIS A 56 -6.697 11.906 7.347 1.00 72.45 C ATOM 877 CG HIS A 56 -7.961 11.280 6.846 1.00 20.42 C ATOM 878 ND1 HIS A 56 -8.951 10.637 7.512 1.00 45.34 N flip ATOM 879 CD2 HIS A 56 -8.348 11.303 5.524 1.00 42.21 C flip ATOM 880 CE1 HIS A 56 -9.902 10.293 6.588 1.00 21.14 C flip ATOM 881 NE2 HIS A 56 -9.515 10.706 5.401 1.00 32.04 N flip ATOM 0 H HIS A 56 -4.741 12.482 8.675 1.00 30.20 H new ATOM 0 HA HIS A 56 -5.829 10.033 8.034 1.00 54.24 H new ATOM 0 HB2 HIS A 56 -6.895 12.370 8.313 1.00 72.45 H new ATOM 0 HB3 HIS A 56 -6.406 12.704 6.663 1.00 72.45 H new ATOM 0 HD2 HIS A 56 -7.783 11.742 4.715 1.00 42.21 H new ATOM 0 HE1 HIS A 56 -10.821 9.767 6.800 1.00 21.14 H new ATOM 0 HE2 HIS A 56 -10.032 10.584 4.530 1.00 32.04 H new ATOM 890 N GLN A 57 -4.494 11.407 5.328 1.00 70.43 N ATOM 891 CA GLN A 57 -4.071 11.123 3.944 1.00 45.13 C ATOM 892 C GLN A 57 -3.020 10.002 3.872 1.00 62.11 C ATOM 893 O GLN A 57 -3.064 9.154 2.978 1.00 40.30 O ATOM 894 CB GLN A 57 -3.520 12.400 3.292 1.00 32.34 C ATOM 895 CG GLN A 57 -4.542 13.528 3.212 1.00 21.42 C ATOM 896 CD GLN A 57 -3.990 14.794 2.575 1.00 73.03 C ATOM 897 OE1 GLN A 57 -3.464 15.667 3.255 1.00 21.02 O ATOM 898 NE2 GLN A 57 -4.112 14.906 1.269 1.00 4.12 N ATOM 0 H GLN A 57 -4.336 12.370 5.623 1.00 70.43 H new ATOM 0 HA GLN A 57 -4.951 10.779 3.400 1.00 45.13 H new ATOM 0 HB2 GLN A 57 -2.654 12.744 3.858 1.00 32.34 H new ATOM 0 HB3 GLN A 57 -3.171 12.164 2.287 1.00 32.34 H new ATOM 0 HG2 GLN A 57 -5.405 13.188 2.639 1.00 21.42 H new ATOM 0 HG3 GLN A 57 -4.897 13.760 4.216 1.00 21.42 H new ATOM 0 HE21 GLN A 57 -4.555 14.160 0.732 1.00 4.12 H new ATOM 0 HE22 GLN A 57 -3.763 15.738 0.794 1.00 4.12 H new ATOM 907 N LEU A 58 -2.090 9.995 4.827 1.00 33.41 N ATOM 908 CA LEU A 58 -0.998 9.010 4.849 1.00 13.31 C ATOM 909 C LEU A 58 -1.525 7.563 4.899 1.00 30.12 C ATOM 910 O LEU A 58 -1.000 6.674 4.224 1.00 31.12 O ATOM 911 CB LEU A 58 -0.072 9.273 6.048 1.00 22.11 C ATOM 912 CG LEU A 58 0.598 10.660 6.077 1.00 52.13 C ATOM 913 CD1 LEU A 58 1.463 10.822 7.325 1.00 4.12 C ATOM 914 CD2 LEU A 58 1.427 10.887 4.814 1.00 2.02 C ATOM 0 H LEU A 58 -2.067 10.661 5.600 1.00 33.41 H new ATOM 0 HA LEU A 58 -0.437 9.124 3.922 1.00 13.31 H new ATOM 0 HB2 LEU A 58 -0.649 9.148 6.964 1.00 22.11 H new ATOM 0 HB3 LEU A 58 0.708 8.512 6.056 1.00 22.11 H new ATOM 0 HG LEU A 58 -0.189 11.414 6.110 1.00 52.13 H new ATOM 0 HD11 LEU A 58 1.925 11.809 7.322 1.00 4.12 H new ATOM 0 HD12 LEU A 58 0.842 10.715 8.214 1.00 4.12 H new ATOM 0 HD13 LEU A 58 2.240 10.058 7.331 1.00 4.12 H new ATOM 0 HD21 LEU A 58 1.891 11.872 4.856 1.00 2.02 H new ATOM 0 HD22 LEU A 58 2.202 10.124 4.745 1.00 2.02 H new ATOM 0 HD23 LEU A 58 0.780 10.827 3.939 1.00 2.02 H new ATOM 926 N ILE A 59 -2.560 7.333 5.700 1.00 3.43 N ATOM 927 CA ILE A 59 -3.162 5.998 5.825 1.00 44.40 C ATOM 928 C ILE A 59 -4.213 5.747 4.726 1.00 32.33 C ATOM 929 O ILE A 59 -4.289 4.654 4.158 1.00 13.14 O ATOM 930 CB ILE A 59 -3.822 5.816 7.217 1.00 64.12 C ATOM 931 CG1 ILE A 59 -2.800 6.077 8.339 1.00 1.55 C ATOM 932 CG2 ILE A 59 -4.424 4.418 7.358 1.00 44.13 C ATOM 933 CD1 ILE A 59 -1.584 5.172 8.290 1.00 2.25 C ATOM 0 H ILE A 59 -3.004 8.049 6.275 1.00 3.43 H new ATOM 0 HA ILE A 59 -2.356 5.273 5.710 1.00 44.40 H new ATOM 0 HB ILE A 59 -4.628 6.544 7.306 1.00 64.12 H new ATOM 0 HG12 ILE A 59 -2.470 7.114 8.282 1.00 1.55 H new ATOM 0 HG13 ILE A 59 -3.294 5.952 9.303 1.00 1.55 H new ATOM 0 HG21 ILE A 59 -4.880 4.316 8.343 1.00 44.13 H new ATOM 0 HG22 ILE A 59 -5.182 4.269 6.589 1.00 44.13 H new ATOM 0 HG23 ILE A 59 -3.639 3.671 7.243 1.00 44.13 H new ATOM 0 HD11 ILE A 59 -0.913 5.419 9.113 1.00 2.25 H new ATOM 0 HD12 ILE A 59 -1.900 4.133 8.379 1.00 2.25 H new ATOM 0 HD13 ILE A 59 -1.064 5.313 7.343 1.00 2.25 H new ATOM 945 N GLU A 60 -5.006 6.776 4.429 1.00 1.13 N ATOM 946 CA GLU A 60 -6.096 6.686 3.445 1.00 51.14 C ATOM 947 C GLU A 60 -5.607 6.211 2.062 1.00 50.33 C ATOM 948 O GLU A 60 -6.138 5.244 1.502 1.00 64.05 O ATOM 949 CB GLU A 60 -6.782 8.056 3.326 1.00 71.42 C ATOM 950 CG GLU A 60 -7.892 8.122 2.281 1.00 14.01 C ATOM 951 CD GLU A 60 -8.610 9.464 2.283 1.00 63.14 C ATOM 952 OE1 GLU A 60 -7.964 10.494 1.994 1.00 32.12 O ATOM 953 OE2 GLU A 60 -9.819 9.499 2.604 1.00 31.31 O ATOM 0 H GLU A 60 -4.915 7.696 4.860 1.00 1.13 H new ATOM 0 HA GLU A 60 -6.805 5.938 3.799 1.00 51.14 H new ATOM 0 HB2 GLU A 60 -7.199 8.325 4.297 1.00 71.42 H new ATOM 0 HB3 GLU A 60 -6.028 8.805 3.084 1.00 71.42 H new ATOM 0 HG2 GLU A 60 -7.469 7.941 1.293 1.00 14.01 H new ATOM 0 HG3 GLU A 60 -8.613 7.327 2.470 1.00 14.01 H new ATOM 960 N THR A 61 -4.602 6.890 1.510 1.00 42.54 N ATOM 961 CA THR A 61 -4.054 6.527 0.196 1.00 50.04 C ATOM 962 C THR A 61 -3.408 5.133 0.222 1.00 35.55 C ATOM 963 O THR A 61 -3.619 4.322 -0.684 1.00 5.20 O ATOM 964 CB THR A 61 -3.005 7.562 -0.283 1.00 50.23 C ATOM 965 OG1 THR A 61 -3.580 8.877 -0.287 1.00 61.23 O ATOM 966 CG2 THR A 61 -2.489 7.231 -1.682 1.00 61.12 C ATOM 0 H THR A 61 -4.149 7.693 1.948 1.00 42.54 H new ATOM 0 HA THR A 61 -4.892 6.518 -0.501 1.00 50.04 H new ATOM 0 HB THR A 61 -2.164 7.526 0.410 1.00 50.23 H new ATOM 0 HG1 THR A 61 -3.286 9.360 -1.087 1.00 61.23 H new ATOM 0 HG21 THR A 61 -1.755 7.978 -1.985 1.00 61.12 H new ATOM 0 HG22 THR A 61 -2.022 6.246 -1.674 1.00 61.12 H new ATOM 0 HG23 THR A 61 -3.321 7.233 -2.386 1.00 61.12 H new ATOM 974 N THR A 62 -2.636 4.860 1.273 1.00 40.41 N ATOM 975 CA THR A 62 -1.945 3.569 1.427 1.00 11.13 C ATOM 976 C THR A 62 -2.921 2.382 1.433 1.00 2.11 C ATOM 977 O THR A 62 -2.724 1.401 0.713 1.00 74.21 O ATOM 978 CB THR A 62 -1.108 3.532 2.732 1.00 53.43 C ATOM 979 OG1 THR A 62 -0.060 4.508 2.672 1.00 63.43 O ATOM 980 CG2 THR A 62 -0.505 2.152 2.974 1.00 74.23 C ATOM 0 H THR A 62 -2.469 5.515 2.037 1.00 40.41 H new ATOM 0 HA THR A 62 -1.287 3.475 0.563 1.00 11.13 H new ATOM 0 HB THR A 62 -1.779 3.761 3.560 1.00 53.43 H new ATOM 0 HG1 THR A 62 -0.311 5.291 3.205 1.00 63.43 H new ATOM 0 HG21 THR A 62 0.074 2.165 3.897 1.00 74.23 H new ATOM 0 HG22 THR A 62 -1.304 1.415 3.057 1.00 74.23 H new ATOM 0 HG23 THR A 62 0.146 1.888 2.141 1.00 74.23 H new ATOM 988 N ASN A 63 -3.976 2.481 2.247 1.00 64.25 N ATOM 989 CA ASN A 63 -4.957 1.394 2.398 1.00 61.12 C ATOM 990 C ASN A 63 -5.513 0.932 1.038 1.00 31.11 C ATOM 991 O ASN A 63 -5.781 -0.254 0.830 1.00 45.34 O ATOM 992 CB ASN A 63 -6.102 1.849 3.314 1.00 32.41 C ATOM 993 CG ASN A 63 -7.053 0.718 3.666 1.00 51.53 C ATOM 994 OD1 ASN A 63 -6.858 0.007 4.648 1.00 43.44 O ATOM 995 ND2 ASN A 63 -8.090 0.545 2.874 1.00 44.01 N ATOM 0 H ASN A 63 -4.176 3.304 2.815 1.00 64.25 H new ATOM 0 HA ASN A 63 -4.447 0.543 2.849 1.00 61.12 H new ATOM 0 HB2 ASN A 63 -5.685 2.267 4.230 1.00 32.41 H new ATOM 0 HB3 ASN A 63 -6.659 2.648 2.824 1.00 32.41 H new ATOM 0 HD21 ASN A 63 -8.762 -0.198 3.068 1.00 44.01 H new ATOM 0 HD22 ASN A 63 -8.222 1.154 2.066 1.00 44.01 H new ATOM 1002 N ARG A 64 -5.668 1.878 0.115 1.00 40.21 N ATOM 1003 CA ARG A 64 -6.146 1.575 -1.238 1.00 5.12 C ATOM 1004 C ARG A 64 -5.152 0.666 -1.983 1.00 24.11 C ATOM 1005 O ARG A 64 -5.525 -0.381 -2.516 1.00 22.41 O ATOM 1006 CB ARG A 64 -6.352 2.880 -2.017 1.00 33.44 C ATOM 1007 CG ARG A 64 -7.006 2.697 -3.383 1.00 31.33 C ATOM 1008 CD ARG A 64 -7.306 4.041 -4.041 1.00 74.04 C ATOM 1009 NE ARG A 64 -8.057 4.926 -3.149 1.00 53.14 N ATOM 1010 CZ ARG A 64 -8.523 6.096 -3.488 1.00 24.43 C ATOM 1011 NH1 ARG A 64 -8.401 6.542 -4.698 1.00 13.13 N ATOM 1012 NH2 ARG A 64 -9.126 6.820 -2.604 1.00 13.11 N ATOM 0 H ARG A 64 -5.470 2.865 0.277 1.00 40.21 H new ATOM 0 HA ARG A 64 -7.096 1.046 -1.159 1.00 5.12 H new ATOM 0 HB2 ARG A 64 -6.967 3.553 -1.420 1.00 33.44 H new ATOM 0 HB3 ARG A 64 -5.386 3.366 -2.152 1.00 33.44 H new ATOM 0 HG2 ARG A 64 -6.349 2.113 -4.028 1.00 31.33 H new ATOM 0 HG3 ARG A 64 -7.930 2.130 -3.273 1.00 31.33 H new ATOM 0 HD2 ARG A 64 -6.371 4.522 -4.328 1.00 74.04 H new ATOM 0 HD3 ARG A 64 -7.875 3.879 -4.956 1.00 74.04 H new ATOM 0 HE ARG A 64 -8.228 4.605 -2.196 1.00 53.14 H new ATOM 0 HH11 ARG A 64 -7.934 5.975 -5.406 1.00 13.13 H new ATOM 0 HH12 ARG A 64 -8.772 7.460 -4.943 1.00 13.13 H new ATOM 0 HH21 ARG A 64 -9.234 6.475 -1.650 1.00 13.11 H new ATOM 0 HH22 ARG A 64 -9.494 7.736 -2.860 1.00 13.11 H new ATOM 1026 N ALA A 65 -3.880 1.071 -1.991 1.00 51.31 N ATOM 1027 CA ALA A 65 -2.820 0.307 -2.664 1.00 71.03 C ATOM 1028 C ALA A 65 -2.660 -1.103 -2.070 1.00 42.11 C ATOM 1029 O ALA A 65 -2.119 -2.005 -2.715 1.00 32.34 O ATOM 1030 CB ALA A 65 -1.500 1.069 -2.588 1.00 42.21 C ATOM 0 H ALA A 65 -3.556 1.926 -1.539 1.00 51.31 H new ATOM 0 HA ALA A 65 -3.109 0.187 -3.708 1.00 71.03 H new ATOM 0 HB1 ALA A 65 -0.720 0.496 -3.089 1.00 42.21 H new ATOM 0 HB2 ALA A 65 -1.610 2.037 -3.077 1.00 42.21 H new ATOM 0 HB3 ALA A 65 -1.226 1.219 -1.544 1.00 42.21 H new ATOM 1036 N ILE A 66 -3.124 -1.283 -0.836 1.00 44.43 N ATOM 1037 CA ILE A 66 -3.095 -2.593 -0.177 1.00 42.15 C ATOM 1038 C ILE A 66 -4.174 -3.528 -0.745 1.00 65.30 C ATOM 1039 O ILE A 66 -3.881 -4.634 -1.201 1.00 63.42 O ATOM 1040 CB ILE A 66 -3.306 -2.457 1.353 1.00 65.22 C ATOM 1041 CG1 ILE A 66 -2.275 -1.491 1.955 1.00 33.40 C ATOM 1042 CG2 ILE A 66 -3.228 -3.821 2.039 1.00 43.21 C ATOM 1043 CD1 ILE A 66 -0.840 -1.884 1.690 1.00 53.24 C ATOM 0 H ILE A 66 -3.527 -0.538 -0.268 1.00 44.43 H new ATOM 0 HA ILE A 66 -2.111 -3.020 -0.370 1.00 42.15 H new ATOM 0 HB ILE A 66 -4.303 -2.050 1.523 1.00 65.22 H new ATOM 0 HG12 ILE A 66 -2.448 -0.493 1.552 1.00 33.40 H new ATOM 0 HG13 ILE A 66 -2.432 -1.432 3.032 1.00 33.40 H new ATOM 0 HG21 ILE A 66 -3.379 -3.698 3.111 1.00 43.21 H new ATOM 0 HG22 ILE A 66 -4.001 -4.476 1.636 1.00 43.21 H new ATOM 0 HG23 ILE A 66 -2.248 -4.263 1.859 1.00 43.21 H new ATOM 0 HD11 ILE A 66 -0.172 -1.153 2.147 1.00 53.24 H new ATOM 0 HD12 ILE A 66 -0.647 -2.868 2.117 1.00 53.24 H new ATOM 0 HD13 ILE A 66 -0.664 -1.914 0.615 1.00 53.24 H new ATOM 1055 N SER A 67 -5.419 -3.058 -0.721 1.00 52.44 N ATOM 1056 CA SER A 67 -6.571 -3.859 -1.161 1.00 51.30 C ATOM 1057 C SER A 67 -6.490 -4.226 -2.653 1.00 62.12 C ATOM 1058 O SER A 67 -6.840 -5.343 -3.042 1.00 35.35 O ATOM 1059 CB SER A 67 -7.879 -3.100 -0.889 1.00 20.22 C ATOM 1060 OG SER A 67 -9.012 -3.826 -1.347 1.00 63.44 O ATOM 0 H SER A 67 -5.662 -2.121 -0.400 1.00 52.44 H new ATOM 0 HA SER A 67 -6.553 -4.787 -0.589 1.00 51.30 H new ATOM 0 HB2 SER A 67 -7.975 -2.912 0.180 1.00 20.22 H new ATOM 0 HB3 SER A 67 -7.845 -2.128 -1.382 1.00 20.22 H new ATOM 0 HG SER A 67 -9.827 -3.315 -1.157 1.00 63.44 H new ATOM 1066 N LEU A 68 -6.022 -3.291 -3.484 1.00 3.30 N ATOM 1067 CA LEU A 68 -5.942 -3.506 -4.938 1.00 62.33 C ATOM 1068 C LEU A 68 -5.166 -4.789 -5.307 1.00 62.51 C ATOM 1069 O LEU A 68 -5.734 -5.729 -5.859 1.00 40.43 O ATOM 1070 CB LEU A 68 -5.304 -2.286 -5.622 1.00 52.43 C ATOM 1071 CG LEU A 68 -6.119 -0.983 -5.530 1.00 60.30 C ATOM 1072 CD1 LEU A 68 -5.373 0.172 -6.190 1.00 72.35 C ATOM 1073 CD2 LEU A 68 -7.507 -1.162 -6.150 1.00 22.52 C ATOM 0 H LEU A 68 -5.692 -2.376 -3.178 1.00 3.30 H new ATOM 0 HA LEU A 68 -6.963 -3.635 -5.297 1.00 62.33 H new ATOM 0 HB2 LEU A 68 -4.322 -2.114 -5.180 1.00 52.43 H new ATOM 0 HB3 LEU A 68 -5.143 -2.522 -6.674 1.00 52.43 H new ATOM 0 HG LEU A 68 -6.250 -0.741 -4.475 1.00 60.30 H new ATOM 0 HD11 LEU A 68 -5.969 1.082 -6.112 1.00 72.35 H new ATOM 0 HD12 LEU A 68 -4.416 0.321 -5.689 1.00 72.35 H new ATOM 0 HD13 LEU A 68 -5.200 -0.060 -7.241 1.00 72.35 H new ATOM 0 HD21 LEU A 68 -8.063 -0.228 -6.073 1.00 22.52 H new ATOM 0 HD22 LEU A 68 -7.404 -1.437 -7.200 1.00 22.52 H new ATOM 0 HD23 LEU A 68 -8.044 -1.949 -5.620 1.00 22.52 H new ATOM 1085 N TYR A 69 -3.876 -4.844 -4.983 1.00 62.21 N ATOM 1086 CA TYR A 69 -3.045 -6.008 -5.341 1.00 32.44 C ATOM 1087 C TYR A 69 -3.264 -7.213 -4.403 1.00 12.30 C ATOM 1088 O TYR A 69 -2.413 -8.097 -4.301 1.00 52.23 O ATOM 1089 CB TYR A 69 -1.562 -5.616 -5.382 1.00 21.35 C ATOM 1090 CG TYR A 69 -1.183 -4.842 -6.634 1.00 54.53 C ATOM 1091 CD1 TYR A 69 -1.105 -5.485 -7.867 1.00 13.01 C ATOM 1092 CD2 TYR A 69 -0.911 -3.478 -6.589 1.00 4.42 C ATOM 1093 CE1 TYR A 69 -0.767 -4.795 -9.014 1.00 63.52 C ATOM 1094 CE2 TYR A 69 -0.572 -2.781 -7.737 1.00 43.42 C ATOM 1095 CZ TYR A 69 -0.501 -3.444 -8.947 1.00 62.03 C ATOM 1096 OH TYR A 69 -0.167 -2.754 -10.093 1.00 10.23 O ATOM 0 H TYR A 69 -3.381 -4.108 -4.479 1.00 62.21 H new ATOM 0 HA TYR A 69 -3.360 -6.326 -6.335 1.00 32.44 H new ATOM 0 HB2 TYR A 69 -1.328 -5.013 -4.505 1.00 21.35 H new ATOM 0 HB3 TYR A 69 -0.952 -6.518 -5.321 1.00 21.35 H new ATOM 0 HD1 TYR A 69 -1.313 -6.543 -7.927 1.00 13.01 H new ATOM 0 HD2 TYR A 69 -0.965 -2.955 -5.645 1.00 4.42 H new ATOM 0 HE1 TYR A 69 -0.711 -5.312 -9.961 1.00 63.52 H new ATOM 0 HE2 TYR A 69 -0.364 -1.722 -7.686 1.00 43.42 H new ATOM 0 HH TYR A 69 -0.012 -1.812 -9.874 1.00 10.23 H new ATOM 1106 N MET A 70 -4.417 -7.253 -3.735 1.00 71.24 N ATOM 1107 CA MET A 70 -4.817 -8.421 -2.940 1.00 63.41 C ATOM 1108 C MET A 70 -6.254 -8.848 -3.287 1.00 22.53 C ATOM 1109 O MET A 70 -6.469 -9.892 -3.905 1.00 20.54 O ATOM 1110 CB MET A 70 -4.693 -8.134 -1.434 1.00 53.30 C ATOM 1111 CG MET A 70 -3.266 -7.858 -0.976 1.00 0.23 C ATOM 1112 SD MET A 70 -3.126 -7.682 0.816 1.00 75.51 S ATOM 1113 CE MET A 70 -3.605 -9.322 1.363 1.00 44.51 C ATOM 0 H MET A 70 -5.094 -6.490 -3.727 1.00 71.24 H new ATOM 0 HA MET A 70 -4.142 -9.240 -3.187 1.00 63.41 H new ATOM 0 HB2 MET A 70 -5.317 -7.276 -1.185 1.00 53.30 H new ATOM 0 HB3 MET A 70 -5.085 -8.986 -0.878 1.00 53.30 H new ATOM 0 HG2 MET A 70 -2.619 -8.670 -1.308 1.00 0.23 H new ATOM 0 HG3 MET A 70 -2.906 -6.948 -1.455 1.00 0.23 H new ATOM 0 HE1 MET A 70 -3.240 -9.489 2.376 1.00 44.51 H new ATOM 0 HE2 MET A 70 -4.692 -9.407 1.350 1.00 44.51 H new ATOM 0 HE3 MET A 70 -3.175 -10.068 0.695 1.00 44.51 H new ATOM 1123 N ALA A 71 -7.229 -8.014 -2.915 1.00 3.42 N ATOM 1124 CA ALA A 71 -8.649 -8.310 -3.152 1.00 2.51 C ATOM 1125 C ALA A 71 -9.003 -8.297 -4.651 1.00 34.24 C ATOM 1126 O ALA A 71 -9.713 -9.181 -5.136 1.00 45.24 O ATOM 1127 CB ALA A 71 -9.524 -7.318 -2.393 1.00 41.12 C ATOM 0 H ALA A 71 -7.062 -7.124 -2.446 1.00 3.42 H new ATOM 0 HA ALA A 71 -8.839 -9.318 -2.784 1.00 2.51 H new ATOM 0 HB1 ALA A 71 -10.574 -7.546 -2.575 1.00 41.12 H new ATOM 0 HB2 ALA A 71 -9.316 -7.392 -1.326 1.00 41.12 H new ATOM 0 HB3 ALA A 71 -9.308 -6.306 -2.735 1.00 41.12 H new ATOM 1133 N ASN A 72 -8.514 -7.296 -5.378 1.00 63.11 N ATOM 1134 CA ASN A 72 -8.772 -7.193 -6.822 1.00 51.45 C ATOM 1135 C ASN A 72 -8.087 -8.347 -7.580 1.00 25.43 C ATOM 1136 O ASN A 72 -8.650 -8.914 -8.522 1.00 22.12 O ATOM 1137 CB ASN A 72 -8.275 -5.837 -7.342 1.00 72.11 C ATOM 1138 CG ASN A 72 -8.725 -5.524 -8.759 1.00 73.04 C ATOM 1139 OD1 ASN A 72 -8.916 -6.409 -9.580 1.00 44.33 O ATOM 1140 ND2 ASN A 72 -8.903 -4.254 -9.056 1.00 54.33 N ATOM 0 H ASN A 72 -7.938 -6.544 -4.998 1.00 63.11 H new ATOM 0 HA ASN A 72 -9.846 -7.267 -6.994 1.00 51.45 H new ATOM 0 HB2 ASN A 72 -8.629 -5.050 -6.676 1.00 72.11 H new ATOM 0 HB3 ASN A 72 -7.186 -5.820 -7.304 1.00 72.11 H new ATOM 0 HD21 ASN A 72 -9.208 -3.987 -9.992 1.00 54.33 H new ATOM 0 HD22 ASN A 72 -8.736 -3.537 -8.350 1.00 54.33 H new ATOM 1147 N LEU A 73 -6.875 -8.694 -7.146 1.00 62.23 N ATOM 1148 CA LEU A 73 -6.121 -9.815 -7.726 1.00 63.23 C ATOM 1149 C LEU A 73 -6.952 -11.111 -7.677 1.00 33.41 C ATOM 1150 O LEU A 73 -7.231 -11.722 -8.712 1.00 12.10 O ATOM 1151 CB LEU A 73 -4.783 -9.986 -6.971 1.00 32.32 C ATOM 1152 CG LEU A 73 -3.701 -10.862 -7.646 1.00 23.34 C ATOM 1153 CD1 LEU A 73 -4.063 -12.349 -7.625 1.00 65.13 C ATOM 1154 CD2 LEU A 73 -3.440 -10.392 -9.078 1.00 51.13 C ATOM 0 H LEU A 73 -6.388 -8.213 -6.389 1.00 62.23 H new ATOM 0 HA LEU A 73 -5.907 -9.598 -8.773 1.00 63.23 H new ATOM 0 HB2 LEU A 73 -4.360 -8.995 -6.803 1.00 32.32 H new ATOM 0 HB3 LEU A 73 -4.999 -10.411 -5.991 1.00 32.32 H new ATOM 0 HG LEU A 73 -2.786 -10.745 -7.065 1.00 23.34 H new ATOM 0 HD11 LEU A 73 -3.273 -12.923 -8.110 1.00 65.13 H new ATOM 0 HD12 LEU A 73 -4.172 -12.682 -6.593 1.00 65.13 H new ATOM 0 HD13 LEU A 73 -5.002 -12.502 -8.157 1.00 65.13 H new ATOM 0 HD21 LEU A 73 -2.676 -11.022 -9.534 1.00 51.13 H new ATOM 0 HD22 LEU A 73 -4.361 -10.462 -9.657 1.00 51.13 H new ATOM 0 HD23 LEU A 73 -3.097 -9.357 -9.065 1.00 51.13 H new ATOM 1166 N GLU A 74 -7.357 -11.517 -6.470 1.00 32.22 N ATOM 1167 CA GLU A 74 -8.164 -12.732 -6.298 1.00 43.31 C ATOM 1168 C GLU A 74 -9.556 -12.587 -6.942 1.00 51.01 C ATOM 1169 O GLU A 74 -10.170 -13.582 -7.337 1.00 0.44 O ATOM 1170 CB GLU A 74 -8.292 -13.096 -4.809 1.00 13.35 C ATOM 1171 CG GLU A 74 -8.912 -12.005 -3.945 1.00 53.34 C ATOM 1172 CD GLU A 74 -8.993 -12.397 -2.477 1.00 71.24 C ATOM 1173 OE1 GLU A 74 -7.970 -12.282 -1.763 1.00 14.01 O ATOM 1174 OE2 GLU A 74 -10.078 -12.829 -2.029 1.00 40.13 O ATOM 0 H GLU A 74 -7.142 -11.027 -5.602 1.00 32.22 H new ATOM 0 HA GLU A 74 -7.646 -13.543 -6.811 1.00 43.31 H new ATOM 0 HB2 GLU A 74 -8.894 -14.000 -4.719 1.00 13.35 H new ATOM 0 HB3 GLU A 74 -7.302 -13.333 -4.419 1.00 13.35 H new ATOM 0 HG2 GLU A 74 -8.324 -11.092 -4.042 1.00 53.34 H new ATOM 0 HG3 GLU A 74 -9.913 -11.780 -4.313 1.00 53.34 H new ATOM 1181 N HIS A 75 -10.052 -11.351 -7.061 1.00 25.05 N ATOM 1182 CA HIS A 75 -11.325 -11.102 -7.749 1.00 52.23 C ATOM 1183 C HIS A 75 -11.217 -11.489 -9.232 1.00 70.31 C ATOM 1184 O HIS A 75 -12.136 -12.078 -9.796 1.00 72.21 O ATOM 1185 CB HIS A 75 -11.751 -9.633 -7.614 1.00 33.21 C ATOM 1186 CG HIS A 75 -13.167 -9.380 -8.053 1.00 42.44 C ATOM 1187 ND1 HIS A 75 -13.500 -8.847 -9.282 1.00 1.03 N ATOM 1188 CD2 HIS A 75 -14.343 -9.607 -7.419 1.00 23.53 C ATOM 1189 CE1 HIS A 75 -14.812 -8.758 -9.381 1.00 0.44 C ATOM 1190 NE2 HIS A 75 -15.347 -9.212 -8.268 1.00 52.51 N ATOM 0 H HIS A 75 -9.598 -10.515 -6.694 1.00 25.05 H new ATOM 0 HA HIS A 75 -12.088 -11.721 -7.276 1.00 52.23 H new ATOM 0 HB2 HIS A 75 -11.640 -9.324 -6.575 1.00 33.21 H new ATOM 0 HB3 HIS A 75 -11.078 -9.011 -8.205 1.00 33.21 H new ATOM 0 HD2 HIS A 75 -14.467 -10.022 -6.430 1.00 23.53 H new ATOM 0 HE1 HIS A 75 -15.356 -8.377 -10.233 1.00 0.44 H new ATOM 0 HE2 HIS A 75 -16.346 -9.262 -8.068 1.00 52.51 H new ATOM 1199 N HIS A 76 -10.082 -11.162 -9.853 1.00 34.11 N ATOM 1200 CA HIS A 76 -9.813 -11.574 -11.239 1.00 12.10 C ATOM 1201 C HIS A 76 -9.666 -13.098 -11.349 1.00 1.21 C ATOM 1202 O HIS A 76 -9.988 -13.691 -12.383 1.00 73.31 O ATOM 1203 CB HIS A 76 -8.552 -10.892 -11.782 1.00 54.23 C ATOM 1204 CG HIS A 76 -8.706 -9.418 -12.009 1.00 73.54 C ATOM 1205 ND1 HIS A 76 -9.791 -8.676 -12.341 1.00 33.53 N flip ATOM 1206 CD2 HIS A 76 -7.654 -8.533 -11.937 1.00 52.24 C flip ATOM 1207 CE1 HIS A 76 -9.373 -7.376 -12.460 1.00 33.52 C flip ATOM 1208 NE2 HIS A 76 -8.080 -7.317 -12.211 1.00 13.13 N flip ATOM 0 H HIS A 76 -9.335 -10.616 -9.424 1.00 34.11 H new ATOM 0 HA HIS A 76 -10.668 -11.263 -11.839 1.00 12.10 H new ATOM 0 HB2 HIS A 76 -7.732 -11.058 -11.083 1.00 54.23 H new ATOM 0 HB3 HIS A 76 -8.271 -11.367 -12.722 1.00 54.23 H new ATOM 0 HD2 HIS A 76 -6.635 -8.796 -11.693 1.00 52.24 H new ATOM 0 HE1 HIS A 76 -10.001 -6.536 -12.716 1.00 33.52 H new ATOM 0 HE2 HIS A 76 -7.507 -6.473 -12.228 1.00 13.13 H new ATOM 1217 N HIS A 77 -9.165 -13.727 -10.284 1.00 43.24 N ATOM 1218 CA HIS A 77 -9.076 -15.190 -10.221 1.00 34.15 C ATOM 1219 C HIS A 77 -10.469 -15.822 -10.382 1.00 74.23 C ATOM 1220 O HIS A 77 -10.618 -16.888 -10.985 1.00 32.12 O ATOM 1221 CB HIS A 77 -8.429 -15.629 -8.898 1.00 1.15 C ATOM 1222 CG HIS A 77 -8.252 -17.113 -8.765 1.00 45.42 C ATOM 1223 ND1 HIS A 77 -7.251 -17.812 -9.403 1.00 75.35 N ATOM 1224 CD2 HIS A 77 -8.952 -18.032 -8.057 1.00 63.41 C ATOM 1225 CE1 HIS A 77 -7.347 -19.090 -9.101 1.00 21.22 C ATOM 1226 NE2 HIS A 77 -8.368 -19.252 -8.284 1.00 55.43 N ATOM 0 H HIS A 77 -8.815 -13.249 -9.454 1.00 43.24 H new ATOM 0 HA HIS A 77 -8.448 -15.536 -11.042 1.00 34.15 H new ATOM 0 HB2 HIS A 77 -7.455 -15.148 -8.805 1.00 1.15 H new ATOM 0 HB3 HIS A 77 -9.041 -15.271 -8.070 1.00 1.15 H new ATOM 0 HD2 HIS A 77 -9.810 -17.840 -7.430 1.00 63.41 H new ATOM 0 HE1 HIS A 77 -6.698 -19.874 -9.462 1.00 21.22 H new ATOM 0 HE2 HIS A 77 -8.674 -20.140 -7.886 1.00 55.43 H new ATOM 1235 N HIS A 78 -11.486 -15.151 -9.843 1.00 70.10 N ATOM 1236 CA HIS A 78 -12.878 -15.559 -10.046 1.00 24.13 C ATOM 1237 C HIS A 78 -13.450 -14.904 -11.311 1.00 71.14 C ATOM 1238 O HIS A 78 -13.977 -13.793 -11.262 1.00 43.23 O ATOM 1239 CB HIS A 78 -13.746 -15.181 -8.834 1.00 51.50 C ATOM 1240 CG HIS A 78 -13.396 -15.913 -7.573 1.00 64.01 C ATOM 1241 ND1 HIS A 78 -12.471 -15.649 -6.619 1.00 14.53 N flip ATOM 1242 CD2 HIS A 78 -14.041 -17.064 -7.165 1.00 34.14 C flip ATOM 1243 CE1 HIS A 78 -12.576 -16.633 -5.671 1.00 24.03 C flip ATOM 1244 NE2 HIS A 78 -13.527 -17.472 -6.022 1.00 14.52 N flip ATOM 0 H HIS A 78 -11.373 -14.321 -9.261 1.00 70.10 H new ATOM 0 HA HIS A 78 -12.893 -16.643 -10.163 1.00 24.13 H new ATOM 0 HB2 HIS A 78 -13.654 -14.110 -8.656 1.00 51.50 H new ATOM 0 HB3 HIS A 78 -14.791 -15.376 -9.075 1.00 51.50 H new ATOM 0 HD1 HIS A 78 -11.819 -14.865 -6.608 1.00 14.53 H new ATOM 0 HD2 HIS A 78 -14.842 -17.554 -7.699 1.00 34.14 H new ATOM 0 HE1 HIS A 78 -11.974 -16.708 -4.778 1.00 24.03 H new