USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.64 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 150:sc= -0.182 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -153:sc= -0.0197 (180deg=-0.62) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.59) USER MOD Single : A 8 THR OG1 : rot 21:sc= -0.986 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= -0.0366 (180deg=-0.279) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 101:sc= 1.3 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.231 X(o=-0.23,f=-0.0043) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.03 K(o=-1,f=-3.7) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.424 -0.296 -0.109 1.00 1.14 N ATOM 2 CA MET A 1 2.001 -0.153 -1.440 1.00 51.53 C ATOM 3 C MET A 1 2.783 1.152 -1.556 1.00 64.32 C ATOM 4 O MET A 1 2.259 2.229 -1.274 1.00 3.52 O ATOM 5 CB MET A 1 0.901 -0.198 -2.503 1.00 45.51 C ATOM 6 CG MET A 1 -0.049 -1.374 -2.345 1.00 44.53 C ATOM 7 SD MET A 1 -0.404 -2.195 -3.911 1.00 3.42 S ATOM 8 CE MET A 1 -1.906 -3.078 -3.497 1.00 1.22 C ATOM 0 H1 MET A 1 1.308 -1.306 0.112 1.00 1.14 H new ATOM 0 H2 MET A 1 2.055 0.142 0.592 1.00 1.14 H new ATOM 0 H3 MET A 1 0.497 0.174 -0.080 1.00 1.14 H new ATOM 0 HA MET A 1 2.688 -0.983 -1.603 1.00 51.53 H new ATOM 0 HB2 MET A 1 0.329 0.729 -2.461 1.00 45.51 H new ATOM 0 HB3 MET A 1 1.362 -0.244 -3.490 1.00 45.51 H new ATOM 0 HG2 MET A 1 0.383 -2.095 -1.651 1.00 44.53 H new ATOM 0 HG3 MET A 1 -0.982 -1.025 -1.902 1.00 44.53 H new ATOM 0 HE1 MET A 1 -2.251 -3.636 -4.367 1.00 1.22 H new ATOM 0 HE2 MET A 1 -1.708 -3.769 -2.678 1.00 1.22 H new ATOM 0 HE3 MET A 1 -2.674 -2.367 -3.194 1.00 1.22 H new ATOM 18 N LYS A 2 4.041 1.047 -1.973 1.00 53.21 N ATOM 19 CA LYS A 2 4.896 2.218 -2.128 1.00 31.14 C ATOM 20 C LYS A 2 5.912 2.006 -3.245 1.00 23.40 C ATOM 21 O LYS A 2 7.112 1.890 -2.993 1.00 11.31 O ATOM 22 CB LYS A 2 5.621 2.522 -0.815 1.00 23.11 C ATOM 23 CG LYS A 2 4.684 2.794 0.349 1.00 2.10 C ATOM 24 CD LYS A 2 5.446 3.237 1.587 1.00 62.12 C ATOM 25 CE LYS A 2 4.503 3.565 2.734 1.00 3.12 C ATOM 26 NZ LYS A 2 5.099 3.225 4.056 1.00 11.41 N ATOM 0 H LYS A 2 4.491 0.163 -2.210 1.00 53.21 H new ATOM 0 HA LYS A 2 4.264 3.066 -2.392 1.00 31.14 H new ATOM 0 HB2 LYS A 2 6.266 1.680 -0.562 1.00 23.11 H new ATOM 0 HB3 LYS A 2 6.268 3.387 -0.959 1.00 23.11 H new ATOM 0 HG2 LYS A 2 3.967 3.565 0.067 1.00 2.10 H new ATOM 0 HG3 LYS A 2 4.113 1.894 0.575 1.00 2.10 H new ATOM 0 HD2 LYS A 2 6.133 2.449 1.894 1.00 62.12 H new ATOM 0 HD3 LYS A 2 6.050 4.113 1.350 1.00 62.12 H new ATOM 0 HE2 LYS A 2 4.256 4.626 2.709 1.00 3.12 H new ATOM 0 HE3 LYS A 2 3.569 3.017 2.605 1.00 3.12 H new ATOM 0 HZ1 LYS A 2 4.426 3.463 4.812 1.00 11.41 H new ATOM 0 HZ2 LYS A 2 5.311 2.207 4.090 1.00 11.41 H new ATOM 0 HZ3 LYS A 2 5.977 3.767 4.191 1.00 11.41 H new ATOM 40 N PHE A 3 5.425 1.956 -4.480 1.00 41.34 N ATOM 41 CA PHE A 3 6.291 1.758 -5.637 1.00 5.55 C ATOM 42 C PHE A 3 6.223 2.957 -6.579 1.00 24.14 C ATOM 43 O PHE A 3 5.375 3.836 -6.424 1.00 5.03 O ATOM 44 CB PHE A 3 5.896 0.484 -6.385 1.00 33.00 C ATOM 45 CG PHE A 3 6.499 -0.763 -5.805 1.00 74.52 C ATOM 46 CD1 PHE A 3 6.318 -1.080 -4.468 1.00 52.53 C ATOM 47 CD2 PHE A 3 7.247 -1.620 -6.597 1.00 13.21 C ATOM 48 CE1 PHE A 3 6.871 -2.227 -3.932 1.00 0.14 C ATOM 49 CE2 PHE A 3 7.802 -2.769 -6.066 1.00 11.30 C ATOM 50 CZ PHE A 3 7.615 -3.072 -4.731 1.00 71.04 C ATOM 0 H PHE A 3 4.435 2.050 -4.706 1.00 41.34 H new ATOM 0 HA PHE A 3 7.316 1.657 -5.279 1.00 5.55 H new ATOM 0 HB2 PHE A 3 4.810 0.390 -6.378 1.00 33.00 H new ATOM 0 HB3 PHE A 3 6.201 0.575 -7.427 1.00 33.00 H new ATOM 0 HD1 PHE A 3 5.738 -0.423 -3.838 1.00 52.53 H new ATOM 0 HD2 PHE A 3 7.398 -1.387 -7.641 1.00 13.21 H new ATOM 0 HE1 PHE A 3 6.721 -2.462 -2.889 1.00 0.14 H new ATOM 0 HE2 PHE A 3 8.381 -3.429 -6.694 1.00 11.30 H new ATOM 0 HZ PHE A 3 8.050 -3.968 -4.313 1.00 71.04 H new ATOM 60 N LYS A 4 7.123 2.986 -7.556 1.00 23.53 N ATOM 61 CA LYS A 4 7.167 4.074 -8.525 1.00 1.34 C ATOM 62 C LYS A 4 6.844 3.568 -9.927 1.00 12.23 C ATOM 63 O LYS A 4 6.291 4.299 -10.749 1.00 43.02 O ATOM 64 CB LYS A 4 8.546 4.737 -8.516 1.00 4.24 C ATOM 65 CG LYS A 4 9.063 5.047 -7.121 1.00 63.14 C ATOM 66 CD LYS A 4 10.108 4.037 -6.677 1.00 44.30 C ATOM 67 CE LYS A 4 11.496 4.419 -7.168 1.00 5.44 C ATOM 68 NZ LYS A 4 12.559 3.986 -6.218 1.00 50.14 N ATOM 0 H LYS A 4 7.833 2.267 -7.698 1.00 23.53 H new ATOM 0 HA LYS A 4 6.415 4.810 -8.241 1.00 1.34 H new ATOM 0 HB2 LYS A 4 9.257 4.084 -9.021 1.00 4.24 H new ATOM 0 HB3 LYS A 4 8.499 5.662 -9.091 1.00 4.24 H new ATOM 0 HG2 LYS A 4 9.494 6.048 -7.106 1.00 63.14 H new ATOM 0 HG3 LYS A 4 8.232 5.046 -6.415 1.00 63.14 H new ATOM 0 HD2 LYS A 4 10.111 3.970 -5.589 1.00 44.30 H new ATOM 0 HD3 LYS A 4 9.846 3.050 -7.057 1.00 44.30 H new ATOM 0 HE2 LYS A 4 11.674 3.966 -8.143 1.00 5.44 H new ATOM 0 HE3 LYS A 4 11.549 5.499 -7.304 1.00 5.44 H new ATOM 0 HZ1 LYS A 4 13.490 4.265 -6.588 1.00 50.14 H new ATOM 0 HZ2 LYS A 4 12.404 4.438 -5.294 1.00 50.14 H new ATOM 0 HZ3 LYS A 4 12.526 2.952 -6.107 1.00 50.14 H new ATOM 82 N PHE A 5 7.190 2.313 -10.192 1.00 43.14 N ATOM 83 CA PHE A 5 6.936 1.709 -11.495 1.00 42.32 C ATOM 84 C PHE A 5 5.543 1.090 -11.545 1.00 74.21 C ATOM 85 O PHE A 5 4.893 1.080 -12.590 1.00 1.52 O ATOM 86 CB PHE A 5 7.991 0.644 -11.802 1.00 3.41 C ATOM 87 CG PHE A 5 9.391 1.186 -11.856 1.00 23.43 C ATOM 88 CD1 PHE A 5 9.766 2.077 -12.848 1.00 60.22 C ATOM 89 CD2 PHE A 5 10.333 0.803 -10.914 1.00 32.30 C ATOM 90 CE1 PHE A 5 11.054 2.577 -12.900 1.00 55.14 C ATOM 91 CE2 PHE A 5 11.621 1.300 -10.961 1.00 25.02 C ATOM 92 CZ PHE A 5 11.983 2.187 -11.956 1.00 13.21 C ATOM 0 H PHE A 5 7.647 1.694 -9.522 1.00 43.14 H new ATOM 0 HA PHE A 5 6.993 2.494 -12.249 1.00 42.32 H new ATOM 0 HB2 PHE A 5 7.941 -0.136 -11.042 1.00 3.41 H new ATOM 0 HB3 PHE A 5 7.755 0.174 -12.757 1.00 3.41 H new ATOM 0 HD1 PHE A 5 9.044 2.385 -13.590 1.00 60.22 H new ATOM 0 HD2 PHE A 5 10.057 0.108 -10.135 1.00 32.30 H new ATOM 0 HE1 PHE A 5 11.333 3.272 -13.678 1.00 55.14 H new ATOM 0 HE2 PHE A 5 12.345 0.995 -10.220 1.00 25.02 H new ATOM 0 HZ PHE A 5 12.990 2.575 -11.995 1.00 13.21 H new ATOM 102 N ASN A 6 5.090 0.573 -10.407 1.00 65.54 N ATOM 103 CA ASN A 6 3.775 -0.050 -10.321 1.00 34.43 C ATOM 104 C ASN A 6 2.695 0.881 -10.863 1.00 40.14 C ATOM 105 O ASN A 6 2.883 2.093 -10.971 1.00 53.13 O ATOM 106 CB ASN A 6 3.459 -0.425 -8.871 1.00 62.01 C ATOM 107 CG ASN A 6 3.745 -1.885 -8.576 1.00 1.20 C ATOM 108 OD1 ASN A 6 4.608 -2.499 -9.203 1.00 44.10 O ATOM 109 ND2 ASN A 6 3.019 -2.448 -7.617 1.00 51.41 N ATOM 0 H ASN A 6 5.615 0.573 -9.532 1.00 65.54 H new ATOM 0 HA ASN A 6 3.789 -0.954 -10.929 1.00 34.43 H new ATOM 0 HB2 ASN A 6 4.048 0.201 -8.200 1.00 62.01 H new ATOM 0 HB3 ASN A 6 2.410 -0.214 -8.664 1.00 62.01 H new ATOM 0 HD21 ASN A 6 3.166 -3.428 -7.374 1.00 51.41 H new ATOM 0 HD22 ASN A 6 2.314 -1.901 -7.123 1.00 51.41 H new ATOM 116 N PRO A 7 1.536 0.303 -11.213 1.00 1.30 N ATOM 117 CA PRO A 7 0.403 1.063 -11.749 1.00 71.01 C ATOM 118 C PRO A 7 -0.247 1.955 -10.697 1.00 5.40 C ATOM 119 O PRO A 7 -0.747 3.037 -11.008 1.00 31.14 O ATOM 120 CB PRO A 7 -0.572 -0.027 -12.202 1.00 13.42 C ATOM 121 CG PRO A 7 -0.239 -1.208 -11.357 1.00 50.23 C ATOM 122 CD PRO A 7 1.243 -1.136 -11.111 1.00 73.23 C ATOM 0 HA PRO A 7 0.708 1.741 -12.547 1.00 71.01 H new ATOM 0 HB2 PRO A 7 -1.607 0.283 -12.059 1.00 13.42 H new ATOM 0 HB3 PRO A 7 -0.450 -0.251 -13.262 1.00 13.42 H new ATOM 0 HG2 PRO A 7 -0.792 -1.185 -10.418 1.00 50.23 H new ATOM 0 HG3 PRO A 7 -0.506 -2.137 -11.861 1.00 50.23 H new ATOM 0 HD2 PRO A 7 1.507 -1.531 -10.130 1.00 73.23 H new ATOM 0 HD3 PRO A 7 1.801 -1.713 -11.848 1.00 73.23 H new ATOM 130 N THR A 8 -0.235 1.496 -9.449 1.00 50.33 N ATOM 131 CA THR A 8 -0.823 2.253 -8.351 1.00 74.42 C ATOM 132 C THR A 8 -0.170 3.623 -8.215 1.00 41.12 C ATOM 133 O THR A 8 -0.734 4.534 -7.610 1.00 74.43 O ATOM 134 CB THR A 8 -0.690 1.498 -7.015 1.00 15.22 C ATOM 135 OG1 THR A 8 -1.589 2.053 -6.047 1.00 45.44 O ATOM 136 CG2 THR A 8 0.736 1.572 -6.491 1.00 51.12 C ATOM 0 H THR A 8 0.176 0.604 -9.174 1.00 50.33 H new ATOM 0 HA THR A 8 -1.880 2.380 -8.585 1.00 74.42 H new ATOM 0 HB THR A 8 -0.943 0.452 -7.187 1.00 15.22 H new ATOM 0 HG1 THR A 8 -2.305 2.540 -6.507 1.00 45.44 H new ATOM 0 HG21 THR A 8 0.805 1.032 -5.547 1.00 51.12 H new ATOM 0 HG22 THR A 8 1.414 1.123 -7.217 1.00 51.12 H new ATOM 0 HG23 THR A 8 1.012 2.615 -6.334 1.00 51.12 H new ATOM 144 N GLY A 9 1.024 3.763 -8.783 1.00 3.31 N ATOM 145 CA GLY A 9 1.735 5.027 -8.714 1.00 33.11 C ATOM 146 C GLY A 9 0.883 6.196 -9.167 1.00 2.30 C ATOM 147 O GLY A 9 0.911 7.267 -8.560 1.00 11.24 O ATOM 0 H GLY A 9 1.512 3.024 -9.290 1.00 3.31 H new ATOM 0 HA2 GLY A 9 2.067 5.198 -7.690 1.00 33.11 H new ATOM 0 HA3 GLY A 9 2.630 4.972 -9.334 1.00 33.11 H new ATOM 151 N THR A 10 0.124 5.993 -10.239 1.00 40.33 N ATOM 152 CA THR A 10 -0.737 7.040 -10.775 1.00 70.24 C ATOM 153 C THR A 10 -1.982 7.223 -9.914 1.00 64.54 C ATOM 154 O THR A 10 -2.310 8.339 -9.510 1.00 64.53 O ATOM 155 CB THR A 10 -1.168 6.727 -12.221 1.00 0.12 C ATOM 156 OG1 THR A 10 -0.014 6.522 -13.043 1.00 5.12 O ATOM 157 CG2 THR A 10 -2.009 7.859 -12.792 1.00 3.13 C ATOM 0 H THR A 10 0.088 5.113 -10.753 1.00 40.33 H new ATOM 0 HA THR A 10 -0.155 7.962 -10.768 1.00 70.24 H new ATOM 0 HB THR A 10 -1.770 5.819 -12.208 1.00 0.12 H new ATOM 0 HG1 THR A 10 -0.297 6.322 -13.960 1.00 5.12 H new ATOM 0 HG21 THR A 10 -2.301 7.616 -13.813 1.00 3.13 H new ATOM 0 HG22 THR A 10 -2.902 7.993 -12.181 1.00 3.13 H new ATOM 0 HG23 THR A 10 -1.427 8.781 -12.791 1.00 3.13 H new ATOM 165 N ILE A 11 -2.670 6.121 -9.637 1.00 33.32 N ATOM 166 CA ILE A 11 -3.878 6.160 -8.822 1.00 10.33 C ATOM 167 C ILE A 11 -3.614 6.836 -7.481 1.00 11.45 C ATOM 168 O ILE A 11 -4.291 7.797 -7.113 1.00 71.23 O ATOM 169 CB ILE A 11 -4.434 4.746 -8.570 1.00 53.44 C ATOM 170 CG1 ILE A 11 -4.793 4.073 -9.897 1.00 21.45 C ATOM 171 CG2 ILE A 11 -5.649 4.810 -7.657 1.00 31.22 C ATOM 172 CD1 ILE A 11 -3.775 3.049 -10.349 1.00 32.13 C ATOM 0 H ILE A 11 -2.412 5.190 -9.965 1.00 33.32 H new ATOM 0 HA ILE A 11 -4.616 6.737 -9.379 1.00 10.33 H new ATOM 0 HB ILE A 11 -3.665 4.151 -8.078 1.00 53.44 H new ATOM 0 HG12 ILE A 11 -5.765 3.589 -9.799 1.00 21.45 H new ATOM 0 HG13 ILE A 11 -4.894 4.837 -10.667 1.00 21.45 H new ATOM 0 HG21 ILE A 11 -6.031 3.803 -7.488 1.00 31.22 H new ATOM 0 HG22 ILE A 11 -5.365 5.255 -6.703 1.00 31.22 H new ATOM 0 HG23 ILE A 11 -6.424 5.418 -8.124 1.00 31.22 H new ATOM 0 HD11 ILE A 11 -4.094 2.612 -11.296 1.00 32.13 H new ATOM 0 HD12 ILE A 11 -2.807 3.532 -10.480 1.00 32.13 H new ATOM 0 HD13 ILE A 11 -3.690 2.264 -9.598 1.00 32.13 H new ATOM 184 N VAL A 12 -2.624 6.329 -6.753 1.00 41.30 N ATOM 185 CA VAL A 12 -2.268 6.886 -5.453 1.00 64.33 C ATOM 186 C VAL A 12 -1.999 8.383 -5.552 1.00 4.05 C ATOM 187 O VAL A 12 -2.236 9.132 -4.603 1.00 75.44 O ATOM 188 CB VAL A 12 -1.025 6.189 -4.866 1.00 55.52 C ATOM 189 CG1 VAL A 12 -0.599 6.862 -3.570 1.00 63.03 C ATOM 190 CG2 VAL A 12 -1.300 4.710 -4.643 1.00 61.14 C ATOM 0 H VAL A 12 -2.054 5.534 -7.041 1.00 41.30 H new ATOM 0 HA VAL A 12 -3.117 6.716 -4.791 1.00 64.33 H new ATOM 0 HB VAL A 12 -0.207 6.279 -5.581 1.00 55.52 H new ATOM 0 HG11 VAL A 12 0.280 6.357 -3.170 1.00 63.03 H new ATOM 0 HG12 VAL A 12 -0.360 7.907 -3.765 1.00 63.03 H new ATOM 0 HG13 VAL A 12 -1.412 6.805 -2.846 1.00 63.03 H new ATOM 0 HG21 VAL A 12 -0.412 4.233 -4.228 1.00 61.14 H new ATOM 0 HG22 VAL A 12 -2.132 4.595 -3.948 1.00 61.14 H new ATOM 0 HG23 VAL A 12 -1.554 4.240 -5.593 1.00 61.14 H new ATOM 200 N LYS A 13 -1.501 8.815 -6.706 1.00 32.35 N ATOM 201 CA LYS A 13 -1.201 10.224 -6.930 1.00 64.45 C ATOM 202 C LYS A 13 -2.477 11.017 -7.192 1.00 42.11 C ATOM 203 O LYS A 13 -2.587 12.181 -6.807 1.00 5.34 O ATOM 204 CB LYS A 13 -0.240 10.379 -8.111 1.00 44.13 C ATOM 205 CG LYS A 13 -0.857 11.080 -9.309 1.00 64.35 C ATOM 206 CD LYS A 13 0.134 11.203 -10.455 1.00 25.23 C ATOM 207 CE LYS A 13 1.246 12.187 -10.126 1.00 42.52 C ATOM 208 NZ LYS A 13 0.732 13.578 -9.987 1.00 43.34 N ATOM 0 H LYS A 13 -1.297 8.209 -7.501 1.00 32.35 H new ATOM 0 HA LYS A 13 -0.729 10.617 -6.030 1.00 64.45 H new ATOM 0 HB2 LYS A 13 0.636 10.939 -7.785 1.00 44.13 H new ATOM 0 HB3 LYS A 13 0.108 9.393 -8.417 1.00 44.13 H new ATOM 0 HG2 LYS A 13 -1.734 10.526 -9.643 1.00 64.35 H new ATOM 0 HG3 LYS A 13 -1.199 12.072 -9.015 1.00 64.35 H new ATOM 0 HD2 LYS A 13 0.564 10.225 -10.672 1.00 25.23 H new ATOM 0 HD3 LYS A 13 -0.387 11.529 -11.355 1.00 25.23 H new ATOM 0 HE2 LYS A 13 1.735 11.886 -9.199 1.00 42.52 H new ATOM 0 HE3 LYS A 13 2.002 12.156 -10.910 1.00 42.52 H new ATOM 0 HZ1 LYS A 13 1.524 14.249 -10.051 1.00 43.34 H new ATOM 0 HZ2 LYS A 13 0.050 13.774 -10.747 1.00 43.34 H new ATOM 0 HZ3 LYS A 13 0.262 13.684 -9.065 1.00 43.34 H new ATOM 222 N LYS A 14 -3.440 10.380 -7.848 1.00 73.34 N ATOM 223 CA LYS A 14 -4.711 11.024 -8.159 1.00 44.35 C ATOM 224 C LYS A 14 -5.611 11.075 -6.929 1.00 4.20 C ATOM 225 O LYS A 14 -6.163 12.124 -6.594 1.00 2.10 O ATOM 226 CB LYS A 14 -5.420 10.280 -9.293 1.00 21.43 C ATOM 227 CG LYS A 14 -4.679 10.339 -10.617 1.00 41.52 C ATOM 228 CD LYS A 14 -4.400 11.773 -11.036 1.00 1.32 C ATOM 229 CE LYS A 14 -3.752 11.837 -12.411 1.00 35.43 C ATOM 230 NZ LYS A 14 -4.766 11.831 -13.502 1.00 0.22 N ATOM 0 H LYS A 14 -3.365 9.417 -8.175 1.00 73.34 H new ATOM 0 HA LYS A 14 -4.503 12.045 -8.478 1.00 44.35 H new ATOM 0 HB2 LYS A 14 -5.550 9.237 -9.006 1.00 21.43 H new ATOM 0 HB3 LYS A 14 -6.417 10.701 -9.425 1.00 21.43 H new ATOM 0 HG2 LYS A 14 -3.739 9.794 -10.534 1.00 41.52 H new ATOM 0 HG3 LYS A 14 -5.268 9.842 -11.387 1.00 41.52 H new ATOM 0 HD2 LYS A 14 -5.332 12.338 -11.045 1.00 1.32 H new ATOM 0 HD3 LYS A 14 -3.747 12.247 -10.303 1.00 1.32 H new ATOM 0 HE2 LYS A 14 -3.144 12.739 -12.485 1.00 35.43 H new ATOM 0 HE3 LYS A 14 -3.079 10.988 -12.536 1.00 35.43 H new ATOM 0 HZ1 LYS A 14 -4.285 11.876 -14.423 1.00 0.22 H new ATOM 0 HZ2 LYS A 14 -5.329 10.959 -13.447 1.00 0.22 H new ATOM 0 HZ3 LYS A 14 -5.392 12.655 -13.398 1.00 0.22 H new ATOM 244 N LEU A 15 -5.753 9.937 -6.259 1.00 12.24 N ATOM 245 CA LEU A 15 -6.585 9.852 -5.063 1.00 53.53 C ATOM 246 C LEU A 15 -6.131 10.859 -4.011 1.00 51.12 C ATOM 247 O LEU A 15 -6.941 11.379 -3.243 1.00 2.42 O ATOM 248 CB LEU A 15 -6.539 8.437 -4.485 1.00 40.11 C ATOM 249 CG LEU A 15 -7.508 7.428 -5.102 1.00 70.11 C ATOM 250 CD1 LEU A 15 -8.905 7.609 -4.528 1.00 43.53 C ATOM 251 CD2 LEU A 15 -7.530 7.567 -6.617 1.00 43.03 C ATOM 0 H LEU A 15 -5.303 9.060 -6.523 1.00 12.24 H new ATOM 0 HA LEU A 15 -7.611 10.088 -5.346 1.00 53.53 H new ATOM 0 HB2 LEU A 15 -5.525 8.053 -4.598 1.00 40.11 H new ATOM 0 HB3 LEU A 15 -6.740 8.496 -3.415 1.00 40.11 H new ATOM 0 HG LEU A 15 -7.163 6.424 -4.854 1.00 70.11 H new ATOM 0 HD11 LEU A 15 -9.581 6.882 -4.979 1.00 43.53 H new ATOM 0 HD12 LEU A 15 -8.877 7.458 -3.449 1.00 43.53 H new ATOM 0 HD13 LEU A 15 -9.259 8.617 -4.744 1.00 43.53 H new ATOM 0 HD21 LEU A 15 -8.225 6.841 -7.039 1.00 43.03 H new ATOM 0 HD22 LEU A 15 -7.850 8.574 -6.885 1.00 43.03 H new ATOM 0 HD23 LEU A 15 -6.531 7.386 -7.014 1.00 43.03 H new ATOM 263 N THR A 16 -4.830 11.131 -3.983 1.00 11.53 N ATOM 264 CA THR A 16 -4.268 12.076 -3.026 1.00 42.42 C ATOM 265 C THR A 16 -4.598 13.513 -3.413 1.00 55.24 C ATOM 266 O THR A 16 -4.708 14.387 -2.554 1.00 1.11 O ATOM 267 CB THR A 16 -2.739 11.925 -2.919 1.00 63.51 C ATOM 268 OG1 THR A 16 -2.407 10.604 -2.476 1.00 74.32 O ATOM 269 CG2 THR A 16 -2.159 12.949 -1.955 1.00 34.53 C ATOM 0 H THR A 16 -4.146 10.710 -4.612 1.00 11.53 H new ATOM 0 HA THR A 16 -4.717 11.850 -2.059 1.00 42.42 H new ATOM 0 HB THR A 16 -2.310 12.096 -3.906 1.00 63.51 H new ATOM 0 HG1 THR A 16 -2.131 10.061 -3.244 1.00 74.32 H new ATOM 0 HG21 THR A 16 -1.078 12.822 -1.896 1.00 34.53 H new ATOM 0 HG22 THR A 16 -2.388 13.954 -2.310 1.00 34.53 H new ATOM 0 HG23 THR A 16 -2.595 12.806 -0.966 1.00 34.53 H new ATOM 277 N GLN A 17 -4.757 13.750 -4.712 1.00 20.33 N ATOM 278 CA GLN A 17 -5.075 15.082 -5.212 1.00 35.14 C ATOM 279 C GLN A 17 -6.329 15.631 -4.538 1.00 70.33 C ATOM 280 O GLN A 17 -6.511 16.844 -4.438 1.00 11.32 O ATOM 281 CB GLN A 17 -5.271 15.047 -6.728 1.00 45.34 C ATOM 282 CG GLN A 17 -4.745 16.285 -7.438 1.00 33.12 C ATOM 283 CD GLN A 17 -5.643 16.731 -8.575 1.00 64.54 C ATOM 284 OE1 GLN A 17 -6.238 17.807 -8.527 1.00 0.33 O ATOM 285 NE2 GLN A 17 -5.744 15.903 -9.609 1.00 34.44 N ATOM 0 H GLN A 17 -4.671 13.037 -5.436 1.00 20.33 H new ATOM 0 HA GLN A 17 -4.239 15.741 -4.976 1.00 35.14 H new ATOM 0 HB2 GLN A 17 -4.770 14.167 -7.131 1.00 45.34 H new ATOM 0 HB3 GLN A 17 -6.333 14.937 -6.946 1.00 45.34 H new ATOM 0 HG2 GLN A 17 -4.646 17.097 -6.718 1.00 33.12 H new ATOM 0 HG3 GLN A 17 -3.748 16.080 -7.827 1.00 33.12 H new ATOM 0 HE21 GLN A 17 -5.233 15.020 -9.607 1.00 34.44 H new ATOM 0 HE22 GLN A 17 -6.333 16.150 -10.405 1.00 34.44 H new ATOM 294 N TYR A 18 -7.190 14.730 -4.079 1.00 73.20 N ATOM 295 CA TYR A 18 -8.429 15.124 -3.418 1.00 25.24 C ATOM 296 C TYR A 18 -8.257 15.135 -1.902 1.00 21.43 C ATOM 297 O TYR A 18 -8.932 15.882 -1.195 1.00 52.35 O ATOM 298 CB TYR A 18 -9.564 14.175 -3.807 1.00 5.12 C ATOM 299 CG TYR A 18 -9.862 14.164 -5.289 1.00 14.41 C ATOM 300 CD1 TYR A 18 -9.020 13.514 -6.183 1.00 11.15 C ATOM 301 CD2 TYR A 18 -10.986 14.805 -5.796 1.00 11.21 C ATOM 302 CE1 TYR A 18 -9.289 13.502 -7.538 1.00 4.24 C ATOM 303 CE2 TYR A 18 -11.263 14.797 -7.149 1.00 53.11 C ATOM 304 CZ TYR A 18 -10.412 14.145 -8.016 1.00 24.41 C ATOM 305 OH TYR A 18 -10.683 14.136 -9.365 1.00 34.41 O ATOM 0 H TYR A 18 -7.053 13.722 -4.152 1.00 73.20 H new ATOM 0 HA TYR A 18 -8.681 16.133 -3.745 1.00 25.24 H new ATOM 0 HB2 TYR A 18 -9.307 13.165 -3.489 1.00 5.12 H new ATOM 0 HB3 TYR A 18 -10.466 14.460 -3.265 1.00 5.12 H new ATOM 0 HD1 TYR A 18 -8.140 13.009 -5.812 1.00 11.15 H new ATOM 0 HD2 TYR A 18 -11.654 15.318 -5.120 1.00 11.21 H new ATOM 0 HE1 TYR A 18 -8.624 12.992 -8.219 1.00 4.24 H new ATOM 0 HE2 TYR A 18 -12.142 15.299 -7.526 1.00 53.11 H new ATOM 0 HH TYR A 18 -11.510 14.633 -9.536 1.00 34.41 H new ATOM 315 N GLU A 19 -7.347 14.299 -1.410 1.00 12.23 N ATOM 316 CA GLU A 19 -7.086 14.212 0.022 1.00 13.12 C ATOM 317 C GLU A 19 -6.323 15.439 0.512 1.00 44.22 C ATOM 318 O GLU A 19 -6.563 15.934 1.614 1.00 62.24 O ATOM 319 CB GLU A 19 -6.293 12.943 0.342 1.00 14.14 C ATOM 320 CG GLU A 19 -7.019 11.662 -0.032 1.00 63.51 C ATOM 321 CD GLU A 19 -8.160 11.339 0.913 1.00 2.41 C ATOM 322 OE1 GLU A 19 -9.224 10.899 0.429 1.00 23.13 O ATOM 323 OE2 GLU A 19 -7.990 11.528 2.136 1.00 64.14 O ATOM 0 H GLU A 19 -6.779 13.673 -1.981 1.00 12.23 H new ATOM 0 HA GLU A 19 -8.045 14.172 0.538 1.00 13.12 H new ATOM 0 HB2 GLU A 19 -5.340 12.978 -0.185 1.00 14.14 H new ATOM 0 HB3 GLU A 19 -6.067 12.925 1.408 1.00 14.14 H new ATOM 0 HG2 GLU A 19 -7.407 11.752 -1.046 1.00 63.51 H new ATOM 0 HG3 GLU A 19 -6.309 10.835 -0.035 1.00 63.51 H new ATOM 330 N ILE A 20 -5.402 15.924 -0.314 1.00 41.25 N ATOM 331 CA ILE A 20 -4.604 17.093 0.034 1.00 65.15 C ATOM 332 C ILE A 20 -5.492 18.267 0.430 1.00 1.22 C ATOM 333 O ILE A 20 -5.120 19.083 1.273 1.00 1.10 O ATOM 334 CB ILE A 20 -3.695 17.522 -1.134 1.00 13.22 C ATOM 335 CG1 ILE A 20 -2.769 16.373 -1.538 1.00 34.04 C ATOM 336 CG2 ILE A 20 -2.886 18.752 -0.751 1.00 0.14 C ATOM 337 CD1 ILE A 20 -2.559 16.263 -3.032 1.00 33.45 C ATOM 0 H ILE A 20 -5.190 15.526 -1.229 1.00 41.25 H new ATOM 0 HA ILE A 20 -3.982 16.809 0.883 1.00 65.15 H new ATOM 0 HB ILE A 20 -4.322 17.775 -1.989 1.00 13.22 H new ATOM 0 HG12 ILE A 20 -1.803 16.508 -1.052 1.00 34.04 H new ATOM 0 HG13 ILE A 20 -3.184 15.435 -1.168 1.00 34.04 H new ATOM 0 HG21 ILE A 20 -2.249 19.043 -1.586 1.00 0.14 H new ATOM 0 HG22 ILE A 20 -3.563 19.571 -0.508 1.00 0.14 H new ATOM 0 HG23 ILE A 20 -2.266 18.524 0.116 1.00 0.14 H new ATOM 0 HD11 ILE A 20 -1.892 15.427 -3.245 1.00 33.45 H new ATOM 0 HD12 ILE A 20 -3.518 16.097 -3.523 1.00 33.45 H new ATOM 0 HD13 ILE A 20 -2.115 17.186 -3.406 1.00 33.45 H new ATOM 349 N ALA A 21 -6.669 18.345 -0.182 1.00 42.12 N ATOM 350 CA ALA A 21 -7.612 19.417 0.110 1.00 53.04 C ATOM 351 C ALA A 21 -7.854 19.542 1.610 1.00 11.20 C ATOM 352 O ALA A 21 -7.857 20.645 2.158 1.00 71.43 O ATOM 353 CB ALA A 21 -8.926 19.177 -0.620 1.00 44.54 C ATOM 0 H ALA A 21 -6.992 17.678 -0.883 1.00 42.12 H new ATOM 0 HA ALA A 21 -7.179 20.354 -0.241 1.00 53.04 H new ATOM 0 HB1 ALA A 21 -9.621 19.985 -0.393 1.00 44.54 H new ATOM 0 HB2 ALA A 21 -8.745 19.145 -1.694 1.00 44.54 H new ATOM 0 HB3 ALA A 21 -9.354 18.228 -0.296 1.00 44.54 H new ATOM 359 N TRP A 22 -8.057 18.407 2.268 1.00 31.22 N ATOM 360 CA TRP A 22 -8.301 18.390 3.706 1.00 2.32 C ATOM 361 C TRP A 22 -7.222 19.169 4.450 1.00 25.12 C ATOM 362 O TRP A 22 -7.518 19.948 5.356 1.00 43.40 O ATOM 363 CB TRP A 22 -8.353 16.950 4.219 1.00 51.11 C ATOM 364 CG TRP A 22 -8.530 16.854 5.704 1.00 11.41 C ATOM 365 CD1 TRP A 22 -7.564 17.013 6.656 1.00 12.25 C ATOM 366 CD2 TRP A 22 -9.747 16.576 6.406 1.00 65.11 C ATOM 367 NE1 TRP A 22 -8.107 16.850 7.908 1.00 11.22 N ATOM 368 CE2 TRP A 22 -9.444 16.582 7.782 1.00 54.12 C ATOM 369 CE3 TRP A 22 -11.062 16.324 6.006 1.00 3.24 C ATOM 370 CZ2 TRP A 22 -10.410 16.345 8.757 1.00 63.14 C ATOM 371 CZ3 TRP A 22 -12.019 16.089 6.975 1.00 24.41 C ATOM 372 CH2 TRP A 22 -11.689 16.101 8.337 1.00 12.11 C ATOM 0 H TRP A 22 -8.058 17.486 1.829 1.00 31.22 H new ATOM 0 HA TRP A 22 -9.262 18.869 3.892 1.00 2.32 H new ATOM 0 HB2 TRP A 22 -9.173 16.427 3.728 1.00 51.11 H new ATOM 0 HB3 TRP A 22 -7.433 16.438 3.936 1.00 51.11 H new ATOM 0 HD1 TRP A 22 -6.526 17.234 6.455 1.00 12.25 H new ATOM 0 HE1 TRP A 22 -7.597 16.918 8.789 1.00 11.22 H new ATOM 0 HE3 TRP A 22 -11.326 16.313 4.959 1.00 3.24 H new ATOM 0 HZ2 TRP A 22 -10.158 16.354 9.807 1.00 63.14 H new ATOM 0 HZ3 TRP A 22 -13.039 15.893 6.678 1.00 24.41 H new ATOM 0 HH2 TRP A 22 -12.460 15.914 9.070 1.00 12.11 H new ATOM 383 N PHE A 23 -5.969 18.953 4.062 1.00 2.45 N ATOM 384 CA PHE A 23 -4.845 19.635 4.694 1.00 51.10 C ATOM 385 C PHE A 23 -4.747 21.081 4.215 1.00 61.41 C ATOM 386 O PHE A 23 -4.282 21.958 4.943 1.00 52.13 O ATOM 387 CB PHE A 23 -3.539 18.897 4.394 1.00 71.34 C ATOM 388 CG PHE A 23 -2.313 19.738 4.605 1.00 24.53 C ATOM 389 CD1 PHE A 23 -1.797 19.926 5.877 1.00 23.03 C ATOM 390 CD2 PHE A 23 -1.676 20.340 3.532 1.00 30.01 C ATOM 391 CE1 PHE A 23 -0.668 20.699 6.075 1.00 30.15 C ATOM 392 CE2 PHE A 23 -0.547 21.114 3.724 1.00 21.51 C ATOM 393 CZ PHE A 23 -0.043 21.294 4.997 1.00 0.24 C ATOM 0 H PHE A 23 -5.707 18.312 3.314 1.00 2.45 H new ATOM 0 HA PHE A 23 -5.013 19.638 5.771 1.00 51.10 H new ATOM 0 HB2 PHE A 23 -3.477 18.013 5.028 1.00 71.34 H new ATOM 0 HB3 PHE A 23 -3.557 18.548 3.362 1.00 71.34 H new ATOM 0 HD1 PHE A 23 -2.282 19.463 6.724 1.00 23.03 H new ATOM 0 HD2 PHE A 23 -2.066 20.203 2.534 1.00 30.01 H new ATOM 0 HE1 PHE A 23 -0.275 20.837 7.072 1.00 30.15 H new ATOM 0 HE2 PHE A 23 -0.059 21.578 2.879 1.00 21.51 H new ATOM 0 HZ PHE A 23 0.839 21.899 5.149 1.00 0.24 H new ATOM 403 N LYS A 24 -5.188 21.321 2.985 1.00 65.14 N ATOM 404 CA LYS A 24 -5.151 22.659 2.406 1.00 31.31 C ATOM 405 C LYS A 24 -6.009 23.625 3.216 1.00 11.41 C ATOM 406 O LYS A 24 -5.729 24.822 3.271 1.00 23.14 O ATOM 407 CB LYS A 24 -5.636 22.623 0.955 1.00 33.41 C ATOM 408 CG LYS A 24 -5.613 23.979 0.272 1.00 15.12 C ATOM 409 CD LYS A 24 -4.290 24.227 -0.432 1.00 22.13 C ATOM 410 CE LYS A 24 -4.121 25.693 -0.802 1.00 31.44 C ATOM 411 NZ LYS A 24 -5.020 26.089 -1.921 1.00 11.24 N ATOM 0 H LYS A 24 -5.575 20.606 2.369 1.00 65.14 H new ATOM 0 HA LYS A 24 -4.119 23.010 2.429 1.00 31.31 H new ATOM 0 HB2 LYS A 24 -5.013 21.930 0.390 1.00 33.41 H new ATOM 0 HB3 LYS A 24 -6.653 22.230 0.930 1.00 33.41 H new ATOM 0 HG2 LYS A 24 -6.427 24.037 -0.451 1.00 15.12 H new ATOM 0 HG3 LYS A 24 -5.786 24.762 1.010 1.00 15.12 H new ATOM 0 HD2 LYS A 24 -3.469 23.917 0.215 1.00 22.13 H new ATOM 0 HD3 LYS A 24 -4.235 23.615 -1.332 1.00 22.13 H new ATOM 0 HE2 LYS A 24 -4.330 26.314 0.069 1.00 31.44 H new ATOM 0 HE3 LYS A 24 -3.085 25.879 -1.085 1.00 31.44 H new ATOM 0 HZ1 LYS A 24 -5.015 27.124 -2.021 1.00 11.24 H new ATOM 0 HZ2 LYS A 24 -4.687 25.654 -2.805 1.00 11.24 H new ATOM 0 HZ3 LYS A 24 -5.988 25.766 -1.720 1.00 11.24 H new ATOM 425 N ASN A 25 -7.055 23.098 3.844 1.00 22.42 N ATOM 426 CA ASN A 25 -7.953 23.914 4.652 1.00 11.23 C ATOM 427 C ASN A 25 -7.347 24.195 6.024 1.00 31.31 C ATOM 428 O ASN A 25 -7.846 25.033 6.776 1.00 24.41 O ATOM 429 CB ASN A 25 -9.305 23.216 4.813 1.00 51.23 C ATOM 430 CG ASN A 25 -10.087 23.164 3.514 1.00 3.41 C ATOM 431 OD1 ASN A 25 -10.602 24.180 3.046 1.00 71.40 O ATOM 432 ND2 ASN A 25 -10.178 21.977 2.926 1.00 51.42 N ATOM 0 H ASN A 25 -7.301 22.109 3.809 1.00 22.42 H new ATOM 0 HA ASN A 25 -8.101 24.864 4.138 1.00 11.23 H new ATOM 0 HB2 ASN A 25 -9.146 22.202 5.179 1.00 51.23 H new ATOM 0 HB3 ASN A 25 -9.893 23.739 5.567 1.00 51.23 H new ATOM 0 HD21 ASN A 25 -10.691 21.880 2.050 1.00 51.42 H new ATOM 0 HD22 ASN A 25 -9.735 21.162 3.351 1.00 51.42 H new ATOM 439 N LYS A 26 -6.268 23.488 6.344 1.00 50.43 N ATOM 440 CA LYS A 26 -5.591 23.661 7.624 1.00 53.34 C ATOM 441 C LYS A 26 -4.453 24.670 7.505 1.00 20.23 C ATOM 442 O LYS A 26 -4.134 25.376 8.462 1.00 13.42 O ATOM 443 CB LYS A 26 -5.049 22.320 8.122 1.00 3.02 C ATOM 444 CG LYS A 26 -6.037 21.175 7.984 1.00 61.12 C ATOM 445 CD LYS A 26 -7.247 21.371 8.882 1.00 61.12 C ATOM 446 CE LYS A 26 -7.376 20.246 9.897 1.00 23.21 C ATOM 447 NZ LYS A 26 -8.426 20.533 10.913 1.00 60.10 N ATOM 0 H LYS A 26 -5.844 22.789 5.734 1.00 50.43 H new ATOM 0 HA LYS A 26 -6.317 24.042 8.343 1.00 53.34 H new ATOM 0 HB2 LYS A 26 -4.143 22.076 7.568 1.00 3.02 H new ATOM 0 HB3 LYS A 26 -4.765 22.419 9.170 1.00 3.02 H new ATOM 0 HG2 LYS A 26 -6.362 21.097 6.946 1.00 61.12 H new ATOM 0 HG3 LYS A 26 -5.544 20.236 8.236 1.00 61.12 H new ATOM 0 HD2 LYS A 26 -7.164 22.325 9.403 1.00 61.12 H new ATOM 0 HD3 LYS A 26 -8.150 21.418 8.273 1.00 61.12 H new ATOM 0 HE2 LYS A 26 -7.615 19.316 9.380 1.00 23.21 H new ATOM 0 HE3 LYS A 26 -6.419 20.096 10.396 1.00 23.21 H new ATOM 0 HZ1 LYS A 26 -8.483 19.742 11.586 1.00 60.10 H new ATOM 0 HZ2 LYS A 26 -8.185 21.406 11.424 1.00 60.10 H new ATOM 0 HZ3 LYS A 26 -9.344 20.651 10.439 1.00 60.10 H new ATOM 461 N HIS A 27 -3.844 24.733 6.325 1.00 32.33 N ATOM 462 CA HIS A 27 -2.742 25.657 6.082 1.00 74.12 C ATOM 463 C HIS A 27 -2.849 26.275 4.691 1.00 11.10 C ATOM 464 O HIS A 27 -2.707 27.486 4.527 1.00 73.05 O ATOM 465 CB HIS A 27 -1.402 24.936 6.231 1.00 51.41 C ATOM 466 CG HIS A 27 -1.240 24.240 7.547 1.00 45.11 C ATOM 467 ND1 HIS A 27 -1.769 22.994 7.810 1.00 51.34 N ATOM 468 CD2 HIS A 27 -0.600 24.622 8.677 1.00 33.44 C ATOM 469 CE1 HIS A 27 -1.464 22.640 9.045 1.00 12.43 C ATOM 470 NE2 HIS A 27 -0.755 23.610 9.594 1.00 42.35 N ATOM 0 H HIS A 27 -4.095 24.155 5.523 1.00 32.33 H new ATOM 0 HA HIS A 27 -2.800 26.456 6.821 1.00 74.12 H new ATOM 0 HB2 HIS A 27 -1.300 24.206 5.428 1.00 51.41 H new ATOM 0 HB3 HIS A 27 -0.595 25.658 6.109 1.00 51.41 H new ATOM 0 HD2 HIS A 27 -0.067 25.549 8.830 1.00 33.44 H new ATOM 0 HE1 HIS A 27 -1.746 21.715 9.525 1.00 12.43 H new ATOM 0 HE2 HIS A 27 -0.383 23.608 10.544 1.00 42.35 H new ATOM 478 N GLY A 28 -3.099 25.434 3.692 1.00 33.21 N ATOM 479 CA GLY A 28 -3.220 25.916 2.329 1.00 43.13 C ATOM 480 C GLY A 28 -1.947 25.718 1.529 1.00 11.32 C ATOM 481 O GLY A 28 -1.671 26.469 0.593 1.00 5.04 O ATOM 0 H GLY A 28 -3.220 24.427 3.803 1.00 33.21 H new ATOM 0 HA2 GLY A 28 -4.041 25.396 1.835 1.00 43.13 H new ATOM 0 HA3 GLY A 28 -3.476 26.975 2.343 1.00 43.13 H new ATOM 485 N TYR A 29 -1.170 24.707 1.899 1.00 64.42 N ATOM 486 CA TYR A 29 0.083 24.415 1.212 1.00 21.10 C ATOM 487 C TYR A 29 0.121 22.964 0.741 1.00 3.22 C ATOM 488 O TYR A 29 -0.871 22.242 0.838 1.00 71.20 O ATOM 489 CB TYR A 29 1.271 24.695 2.133 1.00 4.24 C ATOM 490 CG TYR A 29 1.592 26.166 2.277 1.00 23.24 C ATOM 491 CD1 TYR A 29 0.736 27.020 2.962 1.00 23.44 C ATOM 492 CD2 TYR A 29 2.750 26.702 1.728 1.00 23.40 C ATOM 493 CE1 TYR A 29 1.025 28.364 3.096 1.00 12.01 C ATOM 494 CE2 TYR A 29 3.048 28.044 1.858 1.00 54.40 C ATOM 495 CZ TYR A 29 2.182 28.871 2.543 1.00 52.54 C ATOM 496 OH TYR A 29 2.474 30.210 2.673 1.00 33.10 O ATOM 0 H TYR A 29 -1.385 24.076 2.671 1.00 64.42 H new ATOM 0 HA TYR A 29 0.148 25.063 0.338 1.00 21.10 H new ATOM 0 HB2 TYR A 29 1.062 24.279 3.119 1.00 4.24 H new ATOM 0 HB3 TYR A 29 2.149 24.176 1.748 1.00 4.24 H new ATOM 0 HD1 TYR A 29 -0.171 26.626 3.397 1.00 23.44 H new ATOM 0 HD2 TYR A 29 3.429 26.058 1.190 1.00 23.40 H new ATOM 0 HE1 TYR A 29 0.349 29.014 3.631 1.00 12.01 H new ATOM 0 HE2 TYR A 29 3.954 28.444 1.426 1.00 54.40 H new ATOM 0 HH TYR A 29 3.325 30.404 2.228 1.00 33.10 H new ATOM 506 N TYR A 30 1.274 22.545 0.232 1.00 61.21 N ATOM 507 CA TYR A 30 1.443 21.181 -0.256 1.00 42.30 C ATOM 508 C TYR A 30 2.870 20.693 -0.025 1.00 32.34 C ATOM 509 O TYR A 30 3.109 19.689 0.647 1.00 35.11 O ATOM 510 CB TYR A 30 1.101 21.104 -1.745 1.00 31.12 C ATOM 511 CG TYR A 30 -0.039 22.010 -2.152 1.00 32.21 C ATOM 512 CD1 TYR A 30 0.179 23.355 -2.423 1.00 65.15 C ATOM 513 CD2 TYR A 30 -1.335 21.521 -2.264 1.00 41.20 C ATOM 514 CE1 TYR A 30 -0.859 24.187 -2.795 1.00 72.41 C ATOM 515 CE2 TYR A 30 -2.379 22.345 -2.636 1.00 53.14 C ATOM 516 CZ TYR A 30 -2.136 23.677 -2.901 1.00 35.04 C ATOM 517 OH TYR A 30 -3.174 24.501 -3.270 1.00 54.35 O ATOM 0 H TYR A 30 2.105 23.130 0.146 1.00 61.21 H new ATOM 0 HA TYR A 30 0.763 20.536 0.300 1.00 42.30 H new ATOM 0 HB2 TYR A 30 1.986 21.364 -2.326 1.00 31.12 H new ATOM 0 HB3 TYR A 30 0.844 20.075 -1.998 1.00 31.12 H new ATOM 0 HD1 TYR A 30 1.178 23.757 -2.341 1.00 65.15 H new ATOM 0 HD2 TYR A 30 -1.529 20.479 -2.057 1.00 41.20 H new ATOM 0 HE1 TYR A 30 -0.672 25.230 -3.002 1.00 72.41 H new ATOM 0 HE2 TYR A 30 -3.380 21.949 -2.719 1.00 53.14 H new ATOM 0 HH TYR A 30 -3.852 23.979 -3.748 1.00 54.35 H new ATOM 527 N PRO A 31 3.843 21.420 -0.594 1.00 34.22 N ATOM 528 CA PRO A 31 5.263 21.082 -0.464 1.00 20.35 C ATOM 529 C PRO A 31 5.786 21.309 0.951 1.00 52.33 C ATOM 530 O PRO A 31 5.009 21.507 1.885 1.00 1.30 O ATOM 531 CB PRO A 31 5.946 22.036 -1.446 1.00 64.23 C ATOM 532 CG PRO A 31 5.016 23.194 -1.559 1.00 20.11 C ATOM 533 CD PRO A 31 3.631 22.628 -1.408 1.00 11.41 C ATOM 0 HA PRO A 31 5.452 20.029 -0.671 1.00 20.35 H new ATOM 0 HB2 PRO A 31 6.924 22.348 -1.079 1.00 64.23 H new ATOM 0 HB3 PRO A 31 6.105 21.560 -2.414 1.00 64.23 H new ATOM 0 HG2 PRO A 31 5.221 23.936 -0.787 1.00 20.11 H new ATOM 0 HG3 PRO A 31 5.131 23.694 -2.521 1.00 20.11 H new ATOM 0 HD2 PRO A 31 2.961 23.332 -0.915 1.00 11.41 H new ATOM 0 HD3 PRO A 31 3.187 22.389 -2.374 1.00 11.41 H new ATOM 541 N TRP A 32 7.105 21.280 1.100 1.00 0.33 N ATOM 542 CA TRP A 32 7.731 21.484 2.402 1.00 41.22 C ATOM 543 C TRP A 32 7.849 22.970 2.722 1.00 4.12 C ATOM 544 O TRP A 32 8.413 23.349 3.748 1.00 12.33 O ATOM 545 CB TRP A 32 9.114 20.831 2.433 1.00 11.34 C ATOM 546 CG TRP A 32 10.189 21.687 1.834 1.00 13.25 C ATOM 547 CD1 TRP A 32 11.053 22.506 2.504 1.00 55.10 C ATOM 548 CD2 TRP A 32 10.512 21.810 0.445 1.00 30.41 C ATOM 549 NE1 TRP A 32 11.893 23.130 1.614 1.00 4.44 N ATOM 550 CE2 TRP A 32 11.583 22.719 0.345 1.00 11.32 C ATOM 551 CE3 TRP A 32 10.003 21.238 -0.724 1.00 33.11 C ATOM 552 CZ2 TRP A 32 12.150 23.069 -0.877 1.00 42.32 C ATOM 553 CZ3 TRP A 32 10.567 21.587 -1.936 1.00 73.43 C ATOM 554 CH2 TRP A 32 11.632 22.495 -2.006 1.00 33.44 C ATOM 0 H TRP A 32 7.762 21.117 0.337 1.00 0.33 H new ATOM 0 HA TRP A 32 7.100 21.018 3.159 1.00 41.22 H new ATOM 0 HB2 TRP A 32 9.376 20.601 3.466 1.00 11.34 H new ATOM 0 HB3 TRP A 32 9.073 19.883 1.896 1.00 11.34 H new ATOM 0 HD1 TRP A 32 11.073 22.643 3.575 1.00 55.10 H new ATOM 0 HE1 TRP A 32 12.629 23.793 1.859 1.00 4.44 H new ATOM 0 HE3 TRP A 32 9.184 20.536 -0.681 1.00 33.11 H new ATOM 0 HZ2 TRP A 32 12.970 23.769 -0.932 1.00 42.32 H new ATOM 0 HZ3 TRP A 32 10.180 21.152 -2.846 1.00 73.43 H new ATOM 0 HH2 TRP A 32 12.052 22.746 -2.969 1.00 33.44 H new ATOM 565 N GLU A 33 7.315 23.806 1.838 1.00 53.42 N ATOM 566 CA GLU A 33 7.362 25.251 2.028 1.00 0.32 C ATOM 567 C GLU A 33 6.181 25.728 2.868 1.00 13.40 C ATOM 568 O GLU A 33 5.513 26.704 2.522 1.00 64.31 O ATOM 569 CB GLU A 33 7.362 25.967 0.676 1.00 62.55 C ATOM 570 CG GLU A 33 8.340 25.375 -0.326 1.00 31.22 C ATOM 571 CD GLU A 33 8.206 25.990 -1.705 1.00 73.44 C ATOM 572 OE1 GLU A 33 7.196 26.683 -1.950 1.00 31.15 O ATOM 573 OE2 GLU A 33 9.109 25.777 -2.541 1.00 3.54 O ATOM 0 H GLU A 33 6.845 23.508 0.983 1.00 53.42 H new ATOM 0 HA GLU A 33 8.284 25.491 2.558 1.00 0.32 H new ATOM 0 HB2 GLU A 33 6.357 25.931 0.255 1.00 62.55 H new ATOM 0 HB3 GLU A 33 7.605 27.018 0.831 1.00 62.55 H new ATOM 0 HG2 GLU A 33 9.358 25.521 0.036 1.00 31.22 H new ATOM 0 HG3 GLU A 33 8.178 24.299 -0.395 1.00 31.22 H new ATOM 580 N ILE A 34 5.928 25.034 3.972 1.00 25.42 N ATOM 581 CA ILE A 34 4.829 25.386 4.861 1.00 13.15 C ATOM 582 C ILE A 34 5.312 26.261 6.013 1.00 12.02 C ATOM 583 O ILE A 34 6.322 25.980 6.658 1.00 62.51 O ATOM 584 CB ILE A 34 4.145 24.131 5.436 1.00 3.44 C ATOM 585 CG1 ILE A 34 3.640 23.235 4.304 1.00 23.10 C ATOM 586 CG2 ILE A 34 3.000 24.527 6.357 1.00 25.31 C ATOM 587 CD1 ILE A 34 3.651 21.762 4.649 1.00 50.12 C ATOM 0 H ILE A 34 6.470 24.224 4.272 1.00 25.42 H new ATOM 0 HA ILE A 34 4.106 25.942 4.264 1.00 13.15 H new ATOM 0 HB ILE A 34 4.877 23.571 6.018 1.00 3.44 H new ATOM 0 HG12 ILE A 34 2.624 23.531 4.043 1.00 23.10 H new ATOM 0 HG13 ILE A 34 4.257 23.398 3.420 1.00 23.10 H new ATOM 0 HG21 ILE A 34 2.527 23.630 6.755 1.00 25.31 H new ATOM 0 HG22 ILE A 34 3.386 25.129 7.179 1.00 25.31 H new ATOM 0 HG23 ILE A 34 2.266 25.106 5.797 1.00 25.31 H new ATOM 0 HD11 ILE A 34 3.280 21.187 3.801 1.00 50.12 H new ATOM 0 HD12 ILE A 34 4.669 21.450 4.882 1.00 50.12 H new ATOM 0 HD13 ILE A 34 3.011 21.586 5.514 1.00 50.12 H new ATOM 599 N PRO A 35 4.573 27.348 6.281 1.00 51.02 N ATOM 600 CA PRO A 35 4.905 28.286 7.358 1.00 61.44 C ATOM 601 C PRO A 35 4.691 27.679 8.740 1.00 4.54 C ATOM 602 O PRO A 35 4.443 26.481 8.871 1.00 21.24 O ATOM 603 CB PRO A 35 3.936 29.448 7.128 1.00 71.25 C ATOM 604 CG PRO A 35 2.782 28.841 6.407 1.00 15.51 C ATOM 605 CD PRO A 35 3.356 27.745 5.553 1.00 50.30 C ATOM 0 HA PRO A 35 5.955 28.578 7.335 1.00 61.44 H new ATOM 0 HB2 PRO A 35 3.623 29.895 8.071 1.00 71.25 H new ATOM 0 HB3 PRO A 35 4.399 30.239 6.539 1.00 71.25 H new ATOM 0 HG2 PRO A 35 2.048 28.445 7.109 1.00 15.51 H new ATOM 0 HG3 PRO A 35 2.270 29.584 5.796 1.00 15.51 H new ATOM 0 HD2 PRO A 35 2.661 26.912 5.447 1.00 50.30 H new ATOM 0 HD3 PRO A 35 3.586 28.098 4.548 1.00 50.30 H new ATOM 613 N ARG A 36 4.789 28.515 9.769 1.00 12.12 N ATOM 614 CA ARG A 36 4.607 28.061 11.142 1.00 33.35 C ATOM 615 C ARG A 36 3.210 28.407 11.649 1.00 54.10 C ATOM 616 O ARG A 36 2.520 29.248 11.071 1.00 11.11 O ATOM 617 CB ARG A 36 5.662 28.689 12.054 1.00 12.44 C ATOM 618 CG ARG A 36 7.070 28.634 11.485 1.00 50.21 C ATOM 619 CD ARG A 36 7.507 27.202 11.217 1.00 10.44 C ATOM 620 NE ARG A 36 8.961 27.062 11.233 1.00 75.20 N ATOM 621 CZ ARG A 36 9.689 27.085 12.343 1.00 22.14 C ATOM 622 NH1 ARG A 36 9.103 27.242 13.522 1.00 33.10 N ATOM 623 NH2 ARG A 36 11.008 26.950 12.276 1.00 14.41 N ATOM 0 H ARG A 36 4.993 29.510 9.677 1.00 12.12 H new ATOM 0 HA ARG A 36 4.722 26.977 11.157 1.00 33.35 H new ATOM 0 HB2 ARG A 36 5.395 29.729 12.241 1.00 12.44 H new ATOM 0 HB3 ARG A 36 5.648 28.178 13.017 1.00 12.44 H new ATOM 0 HG2 ARG A 36 7.112 29.208 10.559 1.00 50.21 H new ATOM 0 HG3 ARG A 36 7.764 29.103 12.182 1.00 50.21 H new ATOM 0 HD2 ARG A 36 7.071 26.543 11.968 1.00 10.44 H new ATOM 0 HD3 ARG A 36 7.122 26.881 10.249 1.00 10.44 H new ATOM 0 HE ARG A 36 9.443 26.940 10.343 1.00 75.20 H new ATOM 0 HH11 ARG A 36 8.090 27.346 13.578 1.00 33.10 H new ATOM 0 HH12 ARG A 36 9.665 27.259 14.373 1.00 33.10 H new ATOM 0 HH21 ARG A 36 11.463 26.829 11.371 1.00 14.41 H new ATOM 0 HH22 ARG A 36 11.566 26.968 13.129 1.00 14.41 H new ATOM 637 N CYS A 37 2.799 27.754 12.730 1.00 22.51 N ATOM 638 CA CYS A 37 1.484 27.991 13.314 1.00 52.22 C ATOM 639 C CYS A 37 1.608 28.466 14.758 1.00 55.32 C ATOM 640 O CYS A 37 0.607 28.635 15.454 1.00 30.50 O ATOM 641 CB CYS A 37 0.639 26.718 13.254 1.00 54.03 C ATOM 642 SG CYS A 37 -1.145 27.014 13.274 1.00 40.31 S ATOM 0 H CYS A 37 3.358 27.056 13.220 1.00 22.51 H new ATOM 0 HA CYS A 37 0.992 28.772 12.735 1.00 52.22 H new ATOM 0 HB2 CYS A 37 0.895 26.167 12.349 1.00 54.03 H new ATOM 0 HB3 CYS A 37 0.900 26.081 14.099 1.00 54.03 H new ATOM 0 HG CYS A 37 -1.774 25.878 13.218 1.00 40.31 H new TER 648 CYS A 37