USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 375 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 7 ASN : amide:sc= -7.49 K(o=-8.6,f=-12!) USER MOD Set 1.2: A 53 ASN : amide:sc= -1.09 K(o=-8.6,f=-9.6!) USER MOD Single : A 6 ASN : amide:sc= -5.65! C(o=-5.7!,f=-8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 75:sc= -0.0134 USER MOD Single : A 15 THR OG1 : rot 150:sc= 0.105 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -3.27 X(o=-3.3,f=-3.5) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.835 F(o=-1.9,f=-0.83) USER MOD Single : A 29 HIS : no HD1:sc= -0.0723 X(o=-0.072,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.03 X(o=-1,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 116:sc= -4.37! USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 4 -0.771 7.627 -0.962 1.00 51.25 N ATOM 37 CA VAL A 4 -1.944 7.827 -1.805 1.00 50.21 C ATOM 38 C VAL A 4 -2.266 9.310 -1.956 1.00 32.43 C ATOM 39 O VAL A 4 -2.283 10.055 -0.977 1.00 30.42 O ATOM 40 CB VAL A 4 -3.176 7.101 -1.234 1.00 31.25 C ATOM 41 CG1 VAL A 4 -3.510 7.626 0.154 1.00 2.24 C ATOM 42 CG2 VAL A 4 -4.365 7.252 -2.170 1.00 53.10 C ATOM 0 HA VAL A 4 -1.706 7.408 -2.783 1.00 50.21 H new ATOM 0 HB VAL A 4 -2.943 6.040 -1.148 1.00 31.25 H new ATOM 0 HG11 VAL A 4 -4.383 7.101 0.541 1.00 2.24 H new ATOM 0 HG12 VAL A 4 -2.663 7.460 0.819 1.00 2.24 H new ATOM 0 HG13 VAL A 4 -3.724 8.693 0.098 1.00 2.24 H new ATOM 0 HG21 VAL A 4 -5.227 6.733 -1.750 1.00 53.10 H new ATOM 0 HG22 VAL A 4 -4.602 8.309 -2.290 1.00 53.10 H new ATOM 0 HG23 VAL A 4 -4.120 6.822 -3.141 1.00 53.10 H new ATOM 52 N GLY A 5 -2.522 9.732 -3.190 1.00 74.33 N ATOM 53 CA GLY A 5 -2.841 11.124 -3.447 1.00 73.01 C ATOM 54 C GLY A 5 -4.299 11.327 -3.810 1.00 41.51 C ATOM 55 O GLY A 5 -4.822 10.660 -4.701 1.00 35.22 O ATOM 0 H GLY A 5 -2.514 9.135 -4.017 1.00 74.33 H new ATOM 0 HA2 GLY A 5 -2.604 11.717 -2.564 1.00 73.01 H new ATOM 0 HA3 GLY A 5 -2.213 11.494 -4.258 1.00 73.01 H new ATOM 59 N ASN A 6 -4.956 12.252 -3.117 1.00 72.31 N ATOM 60 CA ASN A 6 -6.363 12.540 -3.370 1.00 74.40 C ATOM 61 C ASN A 6 -6.606 12.809 -4.852 1.00 63.31 C ATOM 62 O ASN A 6 -7.606 12.370 -5.417 1.00 74.13 O ATOM 63 CB ASN A 6 -6.816 13.743 -2.541 1.00 12.11 C ATOM 64 CG ASN A 6 -7.139 13.369 -1.107 1.00 74.03 C ATOM 65 OD1 ASN A 6 -6.645 13.989 -0.166 1.00 24.33 O ATOM 66 ND2 ASN A 6 -7.974 12.350 -0.936 1.00 5.04 N ATOM 0 H ASN A 6 -4.537 12.814 -2.377 1.00 72.31 H new ATOM 0 HA ASN A 6 -6.945 11.666 -3.078 1.00 74.40 H new ATOM 0 HB2 ASN A 6 -6.033 14.501 -2.548 1.00 12.11 H new ATOM 0 HB3 ASN A 6 -7.696 14.189 -3.004 1.00 12.11 H new ATOM 0 HD21 ASN A 6 -8.230 12.053 0.006 1.00 5.04 H new ATOM 0 HD22 ASN A 6 -8.359 11.865 -1.746 1.00 5.04 H new ATOM 73 N ASN A 7 -5.682 13.533 -5.475 1.00 63.22 N ATOM 74 CA ASN A 7 -5.795 13.861 -6.892 1.00 24.42 C ATOM 75 C ASN A 7 -6.043 12.605 -7.723 1.00 12.34 C ATOM 76 O ASN A 7 -5.206 11.704 -7.772 1.00 40.03 O ATOM 77 CB ASN A 7 -4.525 14.563 -7.377 1.00 0.42 C ATOM 78 CG ASN A 7 -4.720 16.058 -7.547 1.00 34.41 C ATOM 79 OD1 ASN A 7 -5.806 16.516 -7.903 1.00 42.43 O ATOM 80 ND2 ASN A 7 -3.667 16.825 -7.292 1.00 63.33 N ATOM 0 H ASN A 7 -4.847 13.904 -5.021 1.00 63.22 H new ATOM 0 HA ASN A 7 -6.644 14.532 -7.017 1.00 24.42 H new ATOM 0 HB2 ASN A 7 -3.719 14.383 -6.665 1.00 0.42 H new ATOM 0 HB3 ASN A 7 -4.214 14.129 -8.327 1.00 0.42 H new ATOM 0 HD21 ASN A 7 -3.738 17.838 -7.389 1.00 63.33 H new ATOM 0 HD22 ASN A 7 -2.786 16.401 -6.999 1.00 63.33 H new ATOM 87 N LYS A 8 -7.200 12.554 -8.375 1.00 22.45 N ATOM 88 CA LYS A 8 -7.560 11.411 -9.205 1.00 62.34 C ATOM 89 C LYS A 8 -6.540 11.207 -10.321 1.00 73.25 C ATOM 90 O LYS A 8 -6.329 10.086 -10.786 1.00 4.03 O ATOM 91 CB LYS A 8 -8.954 11.608 -9.804 1.00 14.31 C ATOM 92 CG LYS A 8 -10.079 11.423 -8.800 1.00 20.11 C ATOM 93 CD LYS A 8 -10.609 9.999 -8.813 1.00 30.10 C ATOM 94 CE LYS A 8 -10.843 9.478 -7.403 1.00 44.21 C ATOM 95 NZ LYS A 8 -12.037 8.592 -7.330 1.00 12.11 N ATOM 0 H LYS A 8 -7.904 13.291 -8.344 1.00 22.45 H new ATOM 0 HA LYS A 8 -7.565 10.522 -8.574 1.00 62.34 H new ATOM 0 HB2 LYS A 8 -9.019 12.609 -10.230 1.00 14.31 H new ATOM 0 HB3 LYS A 8 -9.091 10.903 -10.624 1.00 14.31 H new ATOM 0 HG2 LYS A 8 -9.720 11.670 -7.801 1.00 20.11 H new ATOM 0 HG3 LYS A 8 -10.889 12.116 -9.028 1.00 20.11 H new ATOM 0 HD2 LYS A 8 -11.542 9.962 -9.375 1.00 30.10 H new ATOM 0 HD3 LYS A 8 -9.901 9.351 -9.329 1.00 30.10 H new ATOM 0 HE2 LYS A 8 -9.963 8.929 -7.068 1.00 44.21 H new ATOM 0 HE3 LYS A 8 -10.973 10.319 -6.722 1.00 44.21 H new ATOM 0 HZ1 LYS A 8 -12.162 8.258 -6.353 1.00 12.11 H new ATOM 0 HZ2 LYS A 8 -12.881 9.122 -7.625 1.00 12.11 H new ATOM 0 HZ3 LYS A 8 -11.903 7.776 -7.960 1.00 12.11 H new ATOM 109 N CYS A 9 -5.910 12.296 -10.747 1.00 51.43 N ATOM 110 CA CYS A 9 -4.912 12.238 -11.808 1.00 62.51 C ATOM 111 C CYS A 9 -5.552 11.847 -13.137 1.00 33.11 C ATOM 112 O CYS A 9 -5.611 10.668 -13.486 1.00 75.10 O ATOM 113 CB CYS A 9 -3.811 11.238 -11.446 1.00 53.15 C ATOM 114 SG CYS A 9 -2.191 11.615 -12.189 1.00 51.12 S ATOM 0 H CYS A 9 -6.073 13.231 -10.373 1.00 51.43 H new ATOM 0 HA CYS A 9 -4.473 13.230 -11.915 1.00 62.51 H new ATOM 0 HB2 CYS A 9 -3.704 11.209 -10.362 1.00 53.15 H new ATOM 0 HB3 CYS A 9 -4.121 10.242 -11.762 1.00 53.15 H new ATOM 119 N TRP A 10 -6.030 12.844 -13.873 1.00 3.15 N ATOM 120 CA TRP A 10 -6.666 12.605 -15.163 1.00 42.01 C ATOM 121 C TRP A 10 -5.622 12.370 -16.249 1.00 61.02 C ATOM 122 O TRP A 10 -4.480 12.814 -16.132 1.00 52.21 O ATOM 123 CB TRP A 10 -7.557 13.789 -15.543 1.00 20.23 C ATOM 124 CG TRP A 10 -9.020 13.468 -15.501 1.00 34.13 C ATOM 125 CD1 TRP A 10 -9.809 13.383 -14.389 1.00 54.42 C ATOM 126 CD2 TRP A 10 -9.869 13.187 -16.619 1.00 44.05 C ATOM 127 NE1 TRP A 10 -11.097 13.067 -14.750 1.00 30.14 N ATOM 128 CE2 TRP A 10 -11.160 12.942 -16.112 1.00 63.13 C ATOM 129 CE3 TRP A 10 -9.664 13.121 -18.000 1.00 63.22 C ATOM 130 CZ2 TRP A 10 -12.238 12.635 -16.938 1.00 64.12 C ATOM 131 CZ3 TRP A 10 -10.735 12.816 -18.819 1.00 25.44 C ATOM 132 CH2 TRP A 10 -12.008 12.577 -18.286 1.00 74.41 C ATOM 0 H TRP A 10 -5.989 13.825 -13.598 1.00 3.15 H new ATOM 0 HA TRP A 10 -7.281 11.709 -15.076 1.00 42.01 H new ATOM 0 HB2 TRP A 10 -7.355 14.619 -14.866 1.00 20.23 H new ATOM 0 HB3 TRP A 10 -7.295 14.125 -16.546 1.00 20.23 H new ATOM 0 HD1 TRP A 10 -9.471 13.541 -13.376 1.00 54.42 H new ATOM 0 HE1 TRP A 10 -11.879 12.945 -14.107 1.00 30.14 H new ATOM 0 HE3 TRP A 10 -8.686 13.305 -18.420 1.00 63.22 H new ATOM 0 HZ2 TRP A 10 -13.220 12.449 -16.530 1.00 64.12 H new ATOM 0 HZ3 TRP A 10 -10.588 12.761 -19.888 1.00 25.44 H new ATOM 0 HH2 TRP A 10 -12.825 12.342 -18.952 1.00 74.41 H new ATOM 143 N ALA A 11 -6.021 11.669 -17.306 1.00 2.33 N ATOM 144 CA ALA A 11 -5.120 11.378 -18.414 1.00 25.34 C ATOM 145 C ALA A 11 -4.439 12.646 -18.916 1.00 4.41 C ATOM 146 O ALA A 11 -5.104 13.611 -19.294 1.00 11.15 O ATOM 147 CB ALA A 11 -5.877 10.699 -19.546 1.00 2.35 C ATOM 0 H ALA A 11 -6.962 11.292 -17.418 1.00 2.33 H new ATOM 0 HA ALA A 11 -4.346 10.701 -18.052 1.00 25.34 H new ATOM 0 HB1 ALA A 11 -5.192 10.488 -20.367 1.00 2.35 H new ATOM 0 HB2 ALA A 11 -6.310 9.766 -19.186 1.00 2.35 H new ATOM 0 HB3 ALA A 11 -6.672 11.356 -19.898 1.00 2.35 H new ATOM 153 N ILE A 12 -3.110 12.638 -18.917 1.00 1.52 N ATOM 154 CA ILE A 12 -2.340 13.789 -19.373 1.00 60.11 C ATOM 155 C ILE A 12 -2.657 14.121 -20.827 1.00 61.44 C ATOM 156 O ILE A 12 -2.421 13.313 -21.725 1.00 10.01 O ATOM 157 CB ILE A 12 -0.826 13.545 -19.232 1.00 61.32 C ATOM 158 CG1 ILE A 12 -0.490 13.098 -17.808 1.00 63.51 C ATOM 159 CG2 ILE A 12 -0.051 14.802 -19.595 1.00 44.43 C ATOM 160 CD1 ILE A 12 0.993 12.923 -17.564 1.00 11.44 C ATOM 0 H ILE A 12 -2.544 11.848 -18.607 1.00 1.52 H new ATOM 0 HA ILE A 12 -2.625 14.630 -18.740 1.00 60.11 H new ATOM 0 HB ILE A 12 -0.535 12.751 -19.920 1.00 61.32 H new ATOM 0 HG12 ILE A 12 -0.882 13.832 -17.103 1.00 63.51 H new ATOM 0 HG13 ILE A 12 -0.998 12.156 -17.602 1.00 63.51 H new ATOM 0 HG21 ILE A 12 1.017 14.614 -19.490 1.00 44.43 H new ATOM 0 HG22 ILE A 12 -0.271 15.080 -20.626 1.00 44.43 H new ATOM 0 HG23 ILE A 12 -0.343 15.614 -18.930 1.00 44.43 H new ATOM 0 HD11 ILE A 12 1.157 12.605 -16.534 1.00 11.44 H new ATOM 0 HD12 ILE A 12 1.387 12.168 -18.244 1.00 11.44 H new ATOM 0 HD13 ILE A 12 1.504 13.870 -17.738 1.00 11.44 H new ATOM 172 N GLY A 13 -3.192 15.317 -21.053 1.00 20.20 N ATOM 173 CA GLY A 13 -3.531 15.736 -22.400 1.00 70.34 C ATOM 174 C GLY A 13 -5.021 15.946 -22.585 1.00 21.33 C ATOM 175 O GLY A 13 -5.452 16.580 -23.548 1.00 73.23 O ATOM 0 H GLY A 13 -3.397 16.003 -20.327 1.00 20.20 H new ATOM 0 HA2 GLY A 13 -3.005 16.662 -22.632 1.00 70.34 H new ATOM 0 HA3 GLY A 13 -3.182 14.985 -23.109 1.00 70.34 H new ATOM 179 N THR A 14 -5.811 15.411 -21.659 1.00 74.23 N ATOM 180 CA THR A 14 -7.262 15.540 -21.725 1.00 44.13 C ATOM 181 C THR A 14 -7.753 16.678 -20.838 1.00 40.44 C ATOM 182 O THR A 14 -7.027 17.160 -19.968 1.00 45.35 O ATOM 183 CB THR A 14 -7.962 14.235 -21.302 1.00 2.35 C ATOM 184 OG1 THR A 14 -6.986 13.233 -20.995 1.00 72.11 O ATOM 185 CG2 THR A 14 -8.883 13.733 -22.403 1.00 13.30 C ATOM 0 H THR A 14 -5.471 14.884 -20.855 1.00 74.23 H new ATOM 0 HA THR A 14 -7.513 15.758 -22.763 1.00 44.13 H new ATOM 0 HB THR A 14 -8.562 14.441 -20.415 1.00 2.35 H new ATOM 0 HG1 THR A 14 -6.581 13.426 -20.124 1.00 72.11 H new ATOM 0 HG21 THR A 14 -9.366 12.810 -22.081 1.00 13.30 H new ATOM 0 HG22 THR A 14 -9.643 14.486 -22.613 1.00 13.30 H new ATOM 0 HG23 THR A 14 -8.302 13.542 -23.305 1.00 13.30 H new ATOM 193 N THR A 15 -8.992 17.105 -21.063 1.00 20.01 N ATOM 194 CA THR A 15 -9.581 18.187 -20.284 1.00 44.33 C ATOM 195 C THR A 15 -9.633 17.833 -18.803 1.00 0.25 C ATOM 196 O THR A 15 -9.507 16.667 -18.428 1.00 14.05 O ATOM 197 CB THR A 15 -11.003 18.520 -20.771 1.00 54.55 C ATOM 198 OG1 THR A 15 -11.229 17.939 -22.060 1.00 63.24 O ATOM 199 CG2 THR A 15 -11.211 20.026 -20.845 1.00 74.44 C ATOM 0 H THR A 15 -9.607 16.718 -21.779 1.00 20.01 H new ATOM 0 HA THR A 15 -8.944 19.060 -20.424 1.00 44.33 H new ATOM 0 HB THR A 15 -11.714 18.105 -20.056 1.00 54.55 H new ATOM 0 HG1 THR A 15 -12.180 17.723 -22.159 1.00 63.24 H new ATOM 0 HG21 THR A 15 -12.223 20.237 -21.191 1.00 74.44 H new ATOM 0 HG22 THR A 15 -11.068 20.462 -19.856 1.00 74.44 H new ATOM 0 HG23 THR A 15 -10.492 20.459 -21.540 1.00 74.44 H new ATOM 207 N CYS A 16 -9.820 18.846 -17.963 1.00 42.22 N ATOM 208 CA CYS A 16 -9.889 18.642 -16.521 1.00 53.43 C ATOM 209 C CYS A 16 -11.232 19.112 -15.970 1.00 12.44 C ATOM 210 O CYS A 16 -11.849 20.032 -16.508 1.00 5.13 O ATOM 211 CB CYS A 16 -8.750 19.388 -15.824 1.00 41.52 C ATOM 212 SG CYS A 16 -8.968 21.196 -15.770 1.00 51.34 S ATOM 0 H CYS A 16 -9.926 19.817 -18.257 1.00 42.22 H new ATOM 0 HA CYS A 16 -9.788 17.575 -16.325 1.00 53.43 H new ATOM 0 HB2 CYS A 16 -8.655 19.014 -14.805 1.00 41.52 H new ATOM 0 HB3 CYS A 16 -7.815 19.161 -16.335 1.00 41.52 H new ATOM 217 N SER A 17 -11.679 18.474 -14.893 1.00 12.34 N ATOM 218 CA SER A 17 -12.950 18.824 -14.270 1.00 14.14 C ATOM 219 C SER A 17 -12.733 19.372 -12.862 1.00 50.35 C ATOM 220 O SER A 17 -13.653 19.397 -12.045 1.00 32.41 O ATOM 221 CB SER A 17 -13.870 17.602 -14.217 1.00 2.51 C ATOM 222 OG SER A 17 -15.232 17.987 -14.279 1.00 74.31 O ATOM 0 H SER A 17 -11.180 17.712 -14.434 1.00 12.34 H new ATOM 0 HA SER A 17 -13.421 19.599 -14.874 1.00 14.14 H new ATOM 0 HB2 SER A 17 -13.640 16.933 -15.046 1.00 2.51 H new ATOM 0 HB3 SER A 17 -13.688 17.045 -13.298 1.00 2.51 H new ATOM 0 HG SER A 17 -15.799 17.189 -14.245 1.00 74.31 H new ATOM 228 N ASP A 18 -11.510 19.811 -12.588 1.00 4.10 N ATOM 229 CA ASP A 18 -11.170 20.360 -11.280 1.00 42.45 C ATOM 230 C ASP A 18 -11.478 19.358 -10.173 1.00 35.30 C ATOM 231 O ASP A 18 -11.577 18.156 -10.420 1.00 75.31 O ATOM 232 CB ASP A 18 -11.936 21.662 -11.036 1.00 24.55 C ATOM 233 CG ASP A 18 -12.055 22.508 -12.288 1.00 21.42 C ATOM 234 OD1 ASP A 18 -11.007 22.852 -12.873 1.00 41.54 O ATOM 235 OD2 ASP A 18 -13.196 22.824 -12.683 1.00 13.21 O ATOM 0 H ASP A 18 -10.737 19.798 -13.254 1.00 4.10 H new ATOM 0 HA ASP A 18 -10.100 20.569 -11.267 1.00 42.45 H new ATOM 0 HB2 ASP A 18 -12.933 21.429 -10.663 1.00 24.55 H new ATOM 0 HB3 ASP A 18 -11.431 22.237 -10.259 1.00 24.55 H new ATOM 240 N ASP A 19 -11.628 19.860 -8.952 1.00 54.04 N ATOM 241 CA ASP A 19 -11.926 19.009 -7.806 1.00 63.54 C ATOM 242 C ASP A 19 -10.884 17.903 -7.666 1.00 4.44 C ATOM 243 O ASP A 19 -11.224 16.731 -7.504 1.00 52.03 O ATOM 244 CB ASP A 19 -13.320 18.397 -7.947 1.00 34.41 C ATOM 245 CG ASP A 19 -14.012 18.220 -6.610 1.00 34.34 C ATOM 246 OD1 ASP A 19 -13.931 19.143 -5.772 1.00 63.12 O ATOM 247 OD2 ASP A 19 -14.636 17.159 -6.401 1.00 33.53 O ATOM 0 H ASP A 19 -11.548 20.852 -8.730 1.00 54.04 H new ATOM 0 HA ASP A 19 -11.898 19.627 -6.909 1.00 63.54 H new ATOM 0 HB2 ASP A 19 -13.930 19.034 -8.587 1.00 34.41 H new ATOM 0 HB3 ASP A 19 -13.241 17.429 -8.443 1.00 34.41 H new ATOM 252 N CYS A 20 -9.612 18.284 -7.729 1.00 12.51 N ATOM 253 CA CYS A 20 -8.519 17.327 -7.610 1.00 75.22 C ATOM 254 C CYS A 20 -8.499 16.374 -8.802 1.00 52.32 C ATOM 255 O CYS A 20 -7.986 15.259 -8.710 1.00 44.13 O ATOM 256 CB CYS A 20 -8.650 16.531 -6.310 1.00 3.21 C ATOM 257 SG CYS A 20 -7.225 16.702 -5.188 1.00 2.12 S ATOM 0 H CYS A 20 -9.313 19.250 -7.862 1.00 12.51 H new ATOM 0 HA CYS A 20 -7.582 17.883 -7.595 1.00 75.22 H new ATOM 0 HB2 CYS A 20 -9.551 16.854 -5.788 1.00 3.21 H new ATOM 0 HB3 CYS A 20 -8.783 15.477 -6.554 1.00 3.21 H new ATOM 262 N ASP A 21 -9.061 16.822 -9.920 1.00 1.13 N ATOM 263 CA ASP A 21 -9.106 16.011 -11.131 1.00 35.03 C ATOM 264 C ASP A 21 -7.700 15.641 -11.590 1.00 63.31 C ATOM 265 O ASP A 21 -7.308 14.474 -11.548 1.00 32.11 O ATOM 266 CB ASP A 21 -9.839 16.760 -12.245 1.00 14.24 C ATOM 267 CG ASP A 21 -11.202 16.166 -12.543 1.00 22.11 C ATOM 268 OD1 ASP A 21 -11.946 15.878 -11.583 1.00 31.13 O ATOM 269 OD2 ASP A 21 -11.523 15.988 -13.737 1.00 35.13 O ATOM 0 H ASP A 21 -9.491 17.742 -10.012 1.00 1.13 H new ATOM 0 HA ASP A 21 -9.648 15.093 -10.904 1.00 35.03 H new ATOM 0 HB2 ASP A 21 -9.956 17.805 -11.960 1.00 14.24 H new ATOM 0 HB3 ASP A 21 -9.233 16.743 -13.151 1.00 14.24 H new ATOM 274 N CYS A 22 -6.944 16.641 -12.030 1.00 2.23 N ATOM 275 CA CYS A 22 -5.581 16.422 -12.499 1.00 30.22 C ATOM 276 C CYS A 22 -4.678 15.969 -11.355 1.00 33.22 C ATOM 277 O CYS A 22 -5.144 15.720 -10.243 1.00 34.24 O ATOM 278 CB CYS A 22 -5.024 17.700 -13.127 1.00 44.52 C ATOM 279 SG CYS A 22 -5.844 18.185 -14.680 1.00 61.51 S ATOM 0 H CYS A 22 -7.253 17.612 -12.072 1.00 2.23 H new ATOM 0 HA CYS A 22 -5.605 15.635 -13.253 1.00 30.22 H new ATOM 0 HB2 CYS A 22 -5.118 18.515 -12.409 1.00 44.52 H new ATOM 0 HB3 CYS A 22 -3.960 17.564 -13.318 1.00 44.52 H new ATOM 284 N CYS A 23 -3.384 15.864 -11.636 1.00 2.41 N ATOM 285 CA CYS A 23 -2.415 15.442 -10.632 1.00 65.44 C ATOM 286 C CYS A 23 -1.797 16.648 -9.931 1.00 23.33 C ATOM 287 O CYS A 23 -1.881 17.782 -10.402 1.00 71.01 O ATOM 288 CB CYS A 23 -1.316 14.596 -11.279 1.00 23.22 C ATOM 289 SG CYS A 23 -1.452 12.812 -10.935 1.00 65.14 S ATOM 0 H CYS A 23 -2.982 16.066 -12.551 1.00 2.41 H new ATOM 0 HA CYS A 23 -2.938 14.841 -9.888 1.00 65.44 H new ATOM 0 HB2 CYS A 23 -1.341 14.750 -12.358 1.00 23.22 H new ATOM 0 HB3 CYS A 23 -0.346 14.950 -10.929 1.00 23.22 H new ATOM 294 N PRO A 24 -1.160 16.399 -8.777 1.00 31.33 N ATOM 295 CA PRO A 24 -0.515 17.451 -7.986 1.00 22.24 C ATOM 296 C PRO A 24 0.731 18.006 -8.667 1.00 2.43 C ATOM 297 O PRO A 24 1.146 19.133 -8.397 1.00 25.24 O ATOM 298 CB PRO A 24 -0.140 16.737 -6.685 1.00 22.33 C ATOM 299 CG PRO A 24 -0.013 15.301 -7.063 1.00 52.42 C ATOM 300 CD PRO A 24 -1.021 15.071 -8.156 1.00 25.14 C ATOM 0 HA PRO A 24 -1.168 18.312 -7.843 1.00 22.24 H new ATOM 0 HB2 PRO A 24 0.794 17.123 -6.277 1.00 22.33 H new ATOM 0 HB3 PRO A 24 -0.904 16.879 -5.921 1.00 22.33 H new ATOM 0 HG2 PRO A 24 0.996 15.076 -7.409 1.00 52.42 H new ATOM 0 HG3 PRO A 24 -0.209 14.653 -6.208 1.00 52.42 H new ATOM 0 HD2 PRO A 24 -0.674 14.327 -8.873 1.00 25.14 H new ATOM 0 HD3 PRO A 24 -1.970 14.712 -7.758 1.00 25.14 H new ATOM 308 N GLU A 25 1.322 17.209 -9.551 1.00 24.23 N ATOM 309 CA GLU A 25 2.522 17.623 -10.270 1.00 33.53 C ATOM 310 C GLU A 25 2.164 18.211 -11.631 1.00 51.23 C ATOM 311 O GLU A 25 3.040 18.624 -12.391 1.00 43.24 O ATOM 312 CB GLU A 25 3.471 16.436 -10.448 1.00 70.13 C ATOM 313 CG GLU A 25 4.593 16.394 -9.424 1.00 51.34 C ATOM 314 CD GLU A 25 5.965 16.327 -10.065 1.00 45.04 C ATOM 315 OE1 GLU A 25 6.158 15.488 -10.970 1.00 22.24 O ATOM 316 OE2 GLU A 25 6.847 17.115 -9.662 1.00 70.42 O ATOM 0 H GLU A 25 0.990 16.274 -9.787 1.00 24.23 H new ATOM 0 HA GLU A 25 3.021 18.393 -9.681 1.00 33.53 H new ATOM 0 HB2 GLU A 25 2.898 15.511 -10.385 1.00 70.13 H new ATOM 0 HB3 GLU A 25 3.904 16.475 -11.448 1.00 70.13 H new ATOM 0 HG2 GLU A 25 4.535 17.279 -8.790 1.00 51.34 H new ATOM 0 HG3 GLU A 25 4.456 15.528 -8.776 1.00 51.34 H new ATOM 323 N HIS A 26 0.870 18.246 -11.933 1.00 33.40 N ATOM 324 CA HIS A 26 0.395 18.784 -13.203 1.00 32.51 C ATOM 325 C HIS A 26 -0.621 19.899 -12.975 1.00 3.13 C ATOM 326 O HIS A 26 -0.799 20.370 -11.851 1.00 20.12 O ATOM 327 CB HIS A 26 -0.231 17.674 -14.049 1.00 25.01 C ATOM 328 CG HIS A 26 0.664 16.487 -14.236 1.00 14.13 C ATOM 329 ND1 HIS A 26 1.169 16.111 -15.462 1.00 41.33 N ATOM 330 CD2 HIS A 26 1.144 15.591 -13.342 1.00 33.00 C ATOM 331 CE1 HIS A 26 1.920 15.034 -15.315 1.00 41.43 C ATOM 332 NE2 HIS A 26 1.922 14.699 -14.038 1.00 35.41 N ATOM 0 H HIS A 26 0.132 17.908 -11.316 1.00 33.40 H new ATOM 0 HA HIS A 26 1.250 19.199 -13.736 1.00 32.51 H new ATOM 0 HB2 HIS A 26 -1.159 17.349 -13.578 1.00 25.01 H new ATOM 0 HB3 HIS A 26 -0.494 18.078 -15.027 1.00 25.01 H new ATOM 0 HD2 HIS A 26 0.951 15.580 -12.279 1.00 33.00 H new ATOM 0 HE1 HIS A 26 2.443 14.516 -16.105 1.00 41.43 H new ATOM 0 HE2 HIS A 26 2.421 13.906 -13.634 1.00 35.41 H new ATOM 340 N HIS A 27 -1.284 20.318 -14.048 1.00 5.20 N ATOM 341 CA HIS A 27 -2.281 21.379 -13.964 1.00 72.05 C ATOM 342 C HIS A 27 -3.123 21.434 -15.236 1.00 1.52 C ATOM 343 O HIS A 27 -2.914 20.655 -16.166 1.00 32.54 O ATOM 344 CB HIS A 27 -1.603 22.729 -13.729 1.00 22.33 C ATOM 345 CG HIS A 27 -2.405 23.661 -12.875 1.00 12.35 C ATOM 346 ND1 HIS A 27 -3.437 23.423 -12.032 1.00 30.13 N flip ATOM 347 CD2 HIS A 27 -2.180 25.021 -12.828 1.00 15.20 C flip ATOM 348 CE1 HIS A 27 -3.813 24.631 -11.496 1.00 61.51 C flip ATOM 349 NE2 HIS A 27 -3.038 25.579 -11.992 1.00 65.41 N flip ATOM 0 H HIS A 27 -1.149 19.939 -14.985 1.00 5.20 H new ATOM 0 HA HIS A 27 -2.938 21.160 -13.122 1.00 72.05 H new ATOM 0 HB2 HIS A 27 -0.634 22.563 -13.259 1.00 22.33 H new ATOM 0 HB3 HIS A 27 -1.414 23.204 -14.692 1.00 22.33 H new ATOM 0 HD2 HIS A 27 -1.421 25.548 -13.387 1.00 15.20 H new ATOM 0 HE1 HIS A 27 -4.612 24.781 -10.785 1.00 61.51 H new ATOM 0 HE2 HIS A 27 -3.093 26.573 -11.768 1.00 65.41 H new ATOM 357 N CYS A 28 -4.075 22.361 -15.269 1.00 71.32 N ATOM 358 CA CYS A 28 -4.950 22.518 -16.425 1.00 65.21 C ATOM 359 C CYS A 28 -4.407 23.580 -17.377 1.00 61.44 C ATOM 360 O CYS A 28 -4.585 24.778 -17.155 1.00 71.34 O ATOM 361 CB CYS A 28 -6.362 22.895 -15.975 1.00 12.03 C ATOM 362 SG CYS A 28 -7.127 21.692 -14.841 1.00 75.54 S ATOM 0 H CYS A 28 -4.260 23.015 -14.508 1.00 71.32 H new ATOM 0 HA CYS A 28 -4.987 21.565 -16.954 1.00 65.21 H new ATOM 0 HB2 CYS A 28 -6.328 23.869 -15.486 1.00 12.03 H new ATOM 0 HB3 CYS A 28 -6.996 23.002 -16.855 1.00 12.03 H new ATOM 367 N HIS A 29 -3.744 23.131 -18.439 1.00 0.42 N ATOM 368 CA HIS A 29 -3.176 24.042 -19.426 1.00 43.51 C ATOM 369 C HIS A 29 -4.267 24.628 -20.317 1.00 33.30 C ATOM 370 O HIS A 29 -5.104 23.899 -20.852 1.00 45.21 O ATOM 371 CB HIS A 29 -2.137 23.317 -20.282 1.00 41.30 C ATOM 372 CG HIS A 29 -0.961 24.170 -20.647 1.00 22.22 C ATOM 373 ND1 HIS A 29 0.278 23.650 -20.957 1.00 23.03 N ATOM 374 CD2 HIS A 29 -0.840 25.514 -20.752 1.00 73.10 C ATOM 375 CE1 HIS A 29 1.110 24.637 -21.235 1.00 5.50 C ATOM 376 NE2 HIS A 29 0.456 25.779 -21.118 1.00 43.05 N ATOM 0 H HIS A 29 -3.587 22.143 -18.637 1.00 0.42 H new ATOM 0 HA HIS A 29 -2.690 24.859 -18.892 1.00 43.51 H new ATOM 0 HB2 HIS A 29 -1.784 22.438 -19.743 1.00 41.30 H new ATOM 0 HB3 HIS A 29 -2.615 22.961 -21.195 1.00 41.30 H new ATOM 0 HD2 HIS A 29 -1.619 26.242 -20.580 1.00 73.10 H new ATOM 0 HE1 HIS A 29 2.149 24.529 -21.511 1.00 5.50 H new ATOM 0 HE2 HIS A 29 0.850 26.707 -21.274 1.00 43.05 H new ATOM 384 N CYS A 30 -4.254 25.947 -20.471 1.00 51.43 N ATOM 385 CA CYS A 30 -5.243 26.631 -21.296 1.00 2.42 C ATOM 386 C CYS A 30 -4.671 27.923 -21.872 1.00 3.51 C ATOM 387 O CYS A 30 -4.957 29.024 -21.399 1.00 61.41 O ATOM 388 CB CYS A 30 -6.498 26.938 -20.476 1.00 24.53 C ATOM 389 SG CYS A 30 -8.042 26.323 -21.222 1.00 2.02 S ATOM 0 H CYS A 30 -3.569 26.565 -20.035 1.00 51.43 H new ATOM 0 HA CYS A 30 -5.509 25.971 -22.122 1.00 2.42 H new ATOM 0 HB2 CYS A 30 -6.387 26.500 -19.484 1.00 24.53 H new ATOM 0 HB3 CYS A 30 -6.576 28.017 -20.342 1.00 24.53 H new ATOM 394 N PRO A 31 -3.842 27.789 -22.918 1.00 74.23 N ATOM 395 CA PRO A 31 -3.213 28.934 -23.582 1.00 52.24 C ATOM 396 C PRO A 31 -4.218 29.777 -24.361 1.00 21.40 C ATOM 397 O PRO A 31 -5.426 29.565 -24.265 1.00 33.33 O ATOM 398 CB PRO A 31 -2.208 28.283 -24.536 1.00 54.21 C ATOM 399 CG PRO A 31 -2.762 26.925 -24.800 1.00 43.54 C ATOM 400 CD PRO A 31 -3.457 26.508 -23.534 1.00 62.11 C ATOM 0 HA PRO A 31 -2.760 29.621 -22.867 1.00 52.24 H new ATOM 0 HB2 PRO A 31 -2.109 28.856 -25.458 1.00 54.21 H new ATOM 0 HB3 PRO A 31 -1.216 28.226 -24.088 1.00 54.21 H new ATOM 0 HG2 PRO A 31 -3.458 26.944 -25.639 1.00 43.54 H new ATOM 0 HG3 PRO A 31 -1.969 26.224 -25.059 1.00 43.54 H new ATOM 0 HD2 PRO A 31 -4.327 25.884 -23.740 1.00 62.11 H new ATOM 0 HD3 PRO A 31 -2.798 25.932 -22.885 1.00 62.11 H new ATOM 408 N ALA A 32 -3.710 30.732 -25.133 1.00 1.15 N ATOM 409 CA ALA A 32 -4.563 31.605 -25.930 1.00 32.44 C ATOM 410 C ALA A 32 -3.944 31.879 -27.296 1.00 1.33 C ATOM 411 O ALA A 32 -2.725 31.979 -27.427 1.00 23.42 O ATOM 412 CB ALA A 32 -4.819 32.910 -25.192 1.00 10.34 C ATOM 0 H ALA A 32 -2.712 30.921 -25.223 1.00 1.15 H new ATOM 0 HA ALA A 32 -5.515 31.097 -26.087 1.00 32.44 H new ATOM 0 HB1 ALA A 32 -5.457 33.552 -25.799 1.00 10.34 H new ATOM 0 HB2 ALA A 32 -5.312 32.701 -24.243 1.00 10.34 H new ATOM 0 HB3 ALA A 32 -3.871 33.414 -25.004 1.00 10.34 H new ATOM 418 N GLY A 33 -4.793 32.001 -28.312 1.00 21.41 N ATOM 419 CA GLY A 33 -4.310 32.262 -29.655 1.00 64.11 C ATOM 420 C GLY A 33 -4.616 33.673 -30.117 1.00 70.43 C ATOM 421 O GLY A 33 -5.753 34.135 -30.015 1.00 24.21 O ATOM 0 H GLY A 33 -5.807 31.924 -28.229 1.00 21.41 H new ATOM 0 HA2 GLY A 33 -3.233 32.097 -29.689 1.00 64.11 H new ATOM 0 HA3 GLY A 33 -4.763 31.551 -30.345 1.00 64.11 H new ATOM 425 N LYS A 34 -3.600 34.361 -30.626 1.00 63.55 N ATOM 426 CA LYS A 34 -3.764 35.728 -31.106 1.00 74.41 C ATOM 427 C LYS A 34 -4.739 35.779 -32.278 1.00 41.24 C ATOM 428 O LYS A 34 -5.388 34.785 -32.602 1.00 34.33 O ATOM 429 CB LYS A 34 -2.413 36.309 -31.527 1.00 24.41 C ATOM 430 CG LYS A 34 -1.878 35.727 -32.824 1.00 41.12 C ATOM 431 CD LYS A 34 -0.442 36.154 -33.077 1.00 3.33 C ATOM 432 CE LYS A 34 -0.170 36.348 -34.561 1.00 34.33 C ATOM 433 NZ LYS A 34 1.284 36.282 -34.872 1.00 24.52 N ATOM 0 H LYS A 34 -2.653 33.994 -30.717 1.00 63.55 H new ATOM 0 HA LYS A 34 -4.171 36.326 -30.291 1.00 74.41 H new ATOM 0 HB2 LYS A 34 -2.510 37.389 -31.636 1.00 24.41 H new ATOM 0 HB3 LYS A 34 -1.688 36.132 -30.733 1.00 24.41 H new ATOM 0 HG2 LYS A 34 -1.934 34.639 -32.786 1.00 41.12 H new ATOM 0 HG3 LYS A 34 -2.506 36.049 -33.655 1.00 41.12 H new ATOM 0 HD2 LYS A 34 -0.239 37.083 -32.545 1.00 3.33 H new ATOM 0 HD3 LYS A 34 0.238 35.402 -32.677 1.00 3.33 H new ATOM 0 HE2 LYS A 34 -0.698 35.583 -35.130 1.00 34.33 H new ATOM 0 HE3 LYS A 34 -0.566 37.312 -34.880 1.00 34.33 H new ATOM 0 HZ1 LYS A 34 1.427 36.419 -35.893 1.00 24.52 H new ATOM 0 HZ2 LYS A 34 1.785 37.028 -34.349 1.00 24.52 H new ATOM 0 HZ3 LYS A 34 1.657 35.353 -34.592 1.00 24.52 H new ATOM 447 N TRP A 35 -4.834 36.943 -32.911 1.00 74.22 N ATOM 448 CA TRP A 35 -5.729 37.123 -34.049 1.00 71.41 C ATOM 449 C TRP A 35 -7.139 36.650 -33.713 1.00 60.50 C ATOM 450 O TRP A 35 -7.489 35.492 -33.948 1.00 43.10 O ATOM 451 CB TRP A 35 -5.199 36.362 -35.266 1.00 11.31 C ATOM 452 CG TRP A 35 -6.178 36.298 -36.399 1.00 34.33 C ATOM 453 CD1 TRP A 35 -6.591 37.335 -37.185 1.00 54.01 C ATOM 454 CD2 TRP A 35 -6.868 35.135 -36.870 1.00 14.02 C ATOM 455 NE1 TRP A 35 -7.497 36.887 -38.117 1.00 3.22 N ATOM 456 CE2 TRP A 35 -7.683 35.541 -37.945 1.00 1.01 C ATOM 457 CE3 TRP A 35 -6.876 33.790 -36.490 1.00 1.34 C ATOM 458 CZ2 TRP A 35 -8.496 34.650 -38.641 1.00 24.14 C ATOM 459 CZ3 TRP A 35 -7.683 32.907 -37.181 1.00 13.22 C ATOM 460 CH2 TRP A 35 -8.483 33.339 -38.247 1.00 15.42 C ATOM 0 H TRP A 35 -4.303 37.776 -32.656 1.00 74.22 H new ATOM 0 HA TRP A 35 -5.769 38.187 -34.283 1.00 71.41 H new ATOM 0 HB2 TRP A 35 -4.283 36.840 -35.613 1.00 11.31 H new ATOM 0 HB3 TRP A 35 -4.936 35.348 -34.965 1.00 11.31 H new ATOM 0 HD1 TRP A 35 -6.255 38.357 -37.089 1.00 54.01 H new ATOM 0 HE1 TRP A 35 -7.956 37.463 -38.822 1.00 3.22 H new ATOM 0 HE3 TRP A 35 -6.262 33.447 -35.670 1.00 1.34 H new ATOM 0 HZ2 TRP A 35 -9.114 34.981 -39.462 1.00 24.14 H new ATOM 0 HZ3 TRP A 35 -7.697 31.866 -36.895 1.00 13.22 H new ATOM 0 HH2 TRP A 35 -9.102 32.624 -38.768 1.00 15.42 H new ATOM 471 N LEU A 36 -7.945 37.551 -33.163 1.00 31.55 N ATOM 472 CA LEU A 36 -9.319 37.225 -32.794 1.00 64.33 C ATOM 473 C LEU A 36 -9.352 36.145 -31.717 1.00 51.14 C ATOM 474 O LEU A 36 -8.386 35.411 -31.509 1.00 61.14 O ATOM 475 CB LEU A 36 -10.100 36.759 -34.024 1.00 13.11 C ATOM 476 CG LEU A 36 -11.134 37.742 -34.574 1.00 12.31 C ATOM 477 CD1 LEU A 36 -10.562 38.514 -35.753 1.00 13.43 C ATOM 478 CD2 LEU A 36 -12.404 37.009 -34.980 1.00 33.00 C ATOM 0 H LEU A 36 -7.672 38.513 -32.962 1.00 31.55 H new ATOM 0 HA LEU A 36 -9.786 38.125 -32.394 1.00 64.33 H new ATOM 0 HB2 LEU A 36 -9.388 36.530 -34.817 1.00 13.11 H new ATOM 0 HB3 LEU A 36 -10.609 35.828 -33.775 1.00 13.11 H new ATOM 0 HG LEU A 36 -11.385 38.453 -33.787 1.00 12.31 H new ATOM 0 HD11 LEU A 36 -11.312 39.209 -36.131 1.00 13.43 H new ATOM 0 HD12 LEU A 36 -9.682 39.070 -35.431 1.00 13.43 H new ATOM 0 HD13 LEU A 36 -10.282 37.817 -36.543 1.00 13.43 H new ATOM 0 HD21 LEU A 36 -13.128 37.724 -35.369 1.00 33.00 H new ATOM 0 HD22 LEU A 36 -12.170 36.274 -35.751 1.00 33.00 H new ATOM 0 HD23 LEU A 36 -12.825 36.502 -34.112 1.00 33.00 H new ATOM 490 N PRO A 37 -10.491 36.043 -31.017 1.00 12.04 N ATOM 491 CA PRO A 37 -10.679 35.054 -29.951 1.00 73.12 C ATOM 492 C PRO A 37 -10.769 33.631 -30.491 1.00 21.52 C ATOM 493 O PRO A 37 -10.959 33.421 -31.688 1.00 41.11 O ATOM 494 CB PRO A 37 -12.007 35.468 -29.313 1.00 14.32 C ATOM 495 CG PRO A 37 -12.737 36.192 -30.392 1.00 21.33 C ATOM 496 CD PRO A 37 -11.684 36.885 -31.211 1.00 5.12 C ATOM 0 HA PRO A 37 -9.841 35.042 -29.254 1.00 73.12 H new ATOM 0 HB2 PRO A 37 -12.569 34.599 -28.969 1.00 14.32 H new ATOM 0 HB3 PRO A 37 -11.847 36.108 -28.445 1.00 14.32 H new ATOM 0 HG2 PRO A 37 -13.315 35.500 -31.004 1.00 21.33 H new ATOM 0 HG3 PRO A 37 -13.441 36.911 -29.973 1.00 21.33 H new ATOM 0 HD2 PRO A 37 -11.967 36.945 -32.262 1.00 5.12 H new ATOM 0 HD3 PRO A 37 -11.515 37.906 -30.868 1.00 5.12 H new ATOM 504 N GLY A 38 -10.631 32.654 -29.599 1.00 12.33 N ATOM 505 CA GLY A 38 -10.700 31.263 -30.005 1.00 70.21 C ATOM 506 C GLY A 38 -9.991 30.339 -29.034 1.00 53.51 C ATOM 507 O GLY A 38 -9.334 29.381 -29.444 1.00 13.43 O ATOM 0 H GLY A 38 -10.473 32.802 -28.602 1.00 12.33 H new ATOM 0 HA2 GLY A 38 -11.745 30.964 -30.089 1.00 70.21 H new ATOM 0 HA3 GLY A 38 -10.256 31.154 -30.995 1.00 70.21 H new ATOM 511 N LEU A 39 -10.122 30.627 -27.744 1.00 13.31 N ATOM 512 CA LEU A 39 -9.488 29.816 -26.711 1.00 4.23 C ATOM 513 C LEU A 39 -10.149 28.445 -26.612 1.00 43.11 C ATOM 514 O LEU A 39 -11.283 28.323 -26.148 1.00 65.11 O ATOM 515 CB LEU A 39 -9.560 30.529 -25.359 1.00 34.50 C ATOM 516 CG LEU A 39 -8.326 31.338 -24.960 1.00 13.42 C ATOM 517 CD1 LEU A 39 -8.397 32.741 -25.543 1.00 11.33 C ATOM 518 CD2 LEU A 39 -8.192 31.394 -23.445 1.00 52.40 C ATOM 0 H LEU A 39 -10.662 31.416 -27.388 1.00 13.31 H new ATOM 0 HA LEU A 39 -8.443 29.675 -26.985 1.00 4.23 H new ATOM 0 HB2 LEU A 39 -10.421 31.198 -25.369 1.00 34.50 H new ATOM 0 HB3 LEU A 39 -9.746 29.783 -24.587 1.00 34.50 H new ATOM 0 HG LEU A 39 -7.443 30.843 -25.365 1.00 13.42 H new ATOM 0 HD11 LEU A 39 -7.510 33.303 -25.249 1.00 11.33 H new ATOM 0 HD12 LEU A 39 -8.444 32.681 -26.630 1.00 11.33 H new ATOM 0 HD13 LEU A 39 -9.287 33.246 -25.168 1.00 11.33 H new ATOM 0 HD21 LEU A 39 -7.308 31.974 -23.179 1.00 52.40 H new ATOM 0 HD22 LEU A 39 -9.077 31.866 -23.019 1.00 52.40 H new ATOM 0 HD23 LEU A 39 -8.094 30.382 -23.051 1.00 52.40 H new ATOM 530 N PHE A 40 -9.432 27.415 -27.050 1.00 4.43 N ATOM 531 CA PHE A 40 -9.948 26.052 -27.010 1.00 0.23 C ATOM 532 C PHE A 40 -10.005 25.534 -25.576 1.00 13.24 C ATOM 533 O PHE A 40 -9.713 26.264 -24.628 1.00 43.35 O ATOM 534 CB PHE A 40 -9.076 25.129 -27.863 1.00 31.30 C ATOM 535 CG PHE A 40 -9.861 24.283 -28.825 1.00 41.40 C ATOM 536 CD1 PHE A 40 -10.669 24.871 -29.785 1.00 1.42 C ATOM 537 CD2 PHE A 40 -9.791 22.901 -28.769 1.00 70.31 C ATOM 538 CE1 PHE A 40 -11.392 24.096 -30.672 1.00 11.52 C ATOM 539 CE2 PHE A 40 -10.512 22.121 -29.654 1.00 24.32 C ATOM 540 CZ PHE A 40 -11.314 22.719 -30.605 1.00 51.24 C ATOM 0 H PHE A 40 -8.492 27.499 -27.437 1.00 4.43 H new ATOM 0 HA PHE A 40 -10.960 26.061 -27.415 1.00 0.23 H new ATOM 0 HB2 PHE A 40 -8.361 25.732 -28.422 1.00 31.30 H new ATOM 0 HB3 PHE A 40 -8.499 24.478 -27.206 1.00 31.30 H new ATOM 0 HD1 PHE A 40 -10.735 25.948 -29.841 1.00 1.42 H new ATOM 0 HD2 PHE A 40 -9.166 22.427 -28.026 1.00 70.31 H new ATOM 0 HE1 PHE A 40 -12.017 24.567 -31.416 1.00 11.52 H new ATOM 0 HE2 PHE A 40 -10.448 21.044 -29.601 1.00 24.32 H new ATOM 0 HZ PHE A 40 -11.880 22.111 -31.296 1.00 51.24 H new ATOM 550 N ARG A 41 -10.385 24.270 -25.424 1.00 61.43 N ATOM 551 CA ARG A 41 -10.483 23.654 -24.107 1.00 23.35 C ATOM 552 C ARG A 41 -9.102 23.501 -23.474 1.00 75.41 C ATOM 553 O ARG A 41 -8.081 23.717 -24.127 1.00 71.00 O ATOM 554 CB ARG A 41 -11.163 22.287 -24.208 1.00 14.41 C ATOM 555 CG ARG A 41 -12.642 22.316 -23.856 1.00 24.25 C ATOM 556 CD ARG A 41 -13.150 20.935 -23.472 1.00 65.42 C ATOM 557 NE ARG A 41 -14.251 20.500 -24.327 1.00 65.55 N ATOM 558 CZ ARG A 41 -14.937 19.379 -24.129 1.00 45.44 C ATOM 559 NH1 ARG A 41 -14.637 18.586 -23.111 1.00 23.25 N ATOM 560 NH2 ARG A 41 -15.925 19.051 -24.951 1.00 52.43 N ATOM 0 H ARG A 41 -10.630 23.652 -26.198 1.00 61.43 H new ATOM 0 HA ARG A 41 -11.085 24.306 -23.473 1.00 23.35 H new ATOM 0 HB2 ARG A 41 -11.047 21.907 -25.223 1.00 14.41 H new ATOM 0 HB3 ARG A 41 -10.654 21.587 -23.545 1.00 14.41 H new ATOM 0 HG2 ARG A 41 -12.807 23.008 -23.030 1.00 24.25 H new ATOM 0 HG3 ARG A 41 -13.212 22.691 -24.706 1.00 24.25 H new ATOM 0 HD2 ARG A 41 -12.333 20.217 -23.539 1.00 65.42 H new ATOM 0 HD3 ARG A 41 -13.480 20.946 -22.433 1.00 65.42 H new ATOM 0 HE ARG A 41 -14.508 21.089 -25.119 1.00 65.55 H new ATOM 0 HH11 ARG A 41 -13.878 18.835 -22.477 1.00 23.25 H new ATOM 0 HH12 ARG A 41 -15.165 17.726 -22.961 1.00 23.25 H new ATOM 0 HH21 ARG A 41 -16.159 19.659 -25.736 1.00 52.43 H new ATOM 0 HH22 ARG A 41 -16.451 18.191 -24.798 1.00 52.43 H new ATOM 574 N CYS A 42 -9.080 23.127 -22.199 1.00 63.42 N ATOM 575 CA CYS A 42 -7.826 22.945 -21.477 1.00 52.33 C ATOM 576 C CYS A 42 -7.400 21.480 -21.487 1.00 0.11 C ATOM 577 O CYS A 42 -8.154 20.605 -21.912 1.00 74.54 O ATOM 578 CB CYS A 42 -7.968 23.437 -20.035 1.00 51.15 C ATOM 579 SG CYS A 42 -8.783 25.059 -19.880 1.00 21.11 S ATOM 0 H CYS A 42 -9.916 22.944 -21.644 1.00 63.42 H new ATOM 0 HA CYS A 42 -7.057 23.532 -21.980 1.00 52.33 H new ATOM 0 HB2 CYS A 42 -8.536 22.701 -19.466 1.00 51.15 H new ATOM 0 HB3 CYS A 42 -6.978 23.495 -19.583 1.00 51.15 H new ATOM 584 N THR A 43 -6.185 21.220 -21.014 1.00 62.25 N ATOM 585 CA THR A 43 -5.657 19.862 -20.969 1.00 51.01 C ATOM 586 C THR A 43 -4.725 19.674 -19.778 1.00 31.14 C ATOM 587 O THR A 43 -3.992 20.588 -19.399 1.00 40.13 O ATOM 588 CB THR A 43 -4.896 19.512 -22.262 1.00 33.52 C ATOM 589 OG1 THR A 43 -3.881 20.490 -22.513 1.00 72.43 O ATOM 590 CG2 THR A 43 -5.847 19.443 -23.448 1.00 2.35 C ATOM 0 H THR A 43 -5.548 21.932 -20.657 1.00 62.25 H new ATOM 0 HA THR A 43 -6.512 19.194 -20.867 1.00 51.01 H new ATOM 0 HB THR A 43 -4.433 18.534 -22.132 1.00 33.52 H new ATOM 0 HG1 THR A 43 -3.401 20.259 -23.336 1.00 72.43 H new ATOM 0 HG21 THR A 43 -5.287 19.194 -24.349 1.00 2.35 H new ATOM 0 HG22 THR A 43 -6.600 18.677 -23.266 1.00 2.35 H new ATOM 0 HG23 THR A 43 -6.336 20.408 -23.579 1.00 2.35 H new ATOM 598 N CYS A 44 -4.757 18.483 -19.189 1.00 73.24 N ATOM 599 CA CYS A 44 -3.915 18.174 -18.040 1.00 72.22 C ATOM 600 C CYS A 44 -2.463 17.981 -18.466 1.00 44.43 C ATOM 601 O CYS A 44 -2.121 16.990 -19.110 1.00 30.41 O ATOM 602 CB CYS A 44 -4.422 16.915 -17.334 1.00 30.21 C ATOM 603 SG CYS A 44 -5.840 17.203 -16.227 1.00 4.03 S ATOM 0 H CYS A 44 -5.358 17.715 -19.489 1.00 73.24 H new ATOM 0 HA CYS A 44 -3.964 19.015 -17.349 1.00 72.22 H new ATOM 0 HB2 CYS A 44 -4.706 16.179 -18.086 1.00 30.21 H new ATOM 0 HB3 CYS A 44 -3.606 16.482 -16.756 1.00 30.21 H new ATOM 608 N GLN A 45 -1.613 18.937 -18.102 1.00 75.22 N ATOM 609 CA GLN A 45 -0.198 18.872 -18.447 1.00 52.42 C ATOM 610 C GLN A 45 0.673 19.114 -17.219 1.00 20.21 C ATOM 611 O GLN A 45 0.279 19.827 -16.296 1.00 21.11 O ATOM 612 CB GLN A 45 0.131 19.900 -19.531 1.00 5.41 C ATOM 613 CG GLN A 45 -0.582 19.645 -20.849 1.00 2.02 C ATOM 614 CD GLN A 45 -0.029 18.442 -21.588 1.00 13.30 C ATOM 615 OE1 GLN A 45 1.140 18.088 -21.434 1.00 71.13 O ATOM 616 NE2 GLN A 45 -0.869 17.807 -22.396 1.00 75.43 N ATOM 0 H GLN A 45 -1.880 19.765 -17.569 1.00 75.22 H new ATOM 0 HA GLN A 45 0.012 17.873 -18.828 1.00 52.42 H new ATOM 0 HB2 GLN A 45 -0.135 20.894 -19.170 1.00 5.41 H new ATOM 0 HB3 GLN A 45 1.207 19.901 -19.704 1.00 5.41 H new ATOM 0 HG2 GLN A 45 -1.645 19.493 -20.660 1.00 2.02 H new ATOM 0 HG3 GLN A 45 -0.494 20.528 -21.482 1.00 2.02 H new ATOM 0 HE21 GLN A 45 -1.830 18.135 -22.493 1.00 75.43 H new ATOM 0 HE22 GLN A 45 -0.554 16.991 -22.920 1.00 75.43 H new ATOM 625 N VAL A 46 1.859 18.514 -17.214 1.00 5.31 N ATOM 626 CA VAL A 46 2.787 18.665 -16.099 1.00 63.43 C ATOM 627 C VAL A 46 3.194 20.122 -15.915 1.00 51.35 C ATOM 628 O VAL A 46 3.233 20.894 -16.875 1.00 23.24 O ATOM 629 CB VAL A 46 4.053 17.812 -16.304 1.00 64.21 C ATOM 630 CG1 VAL A 46 4.671 18.091 -17.666 1.00 2.24 C ATOM 631 CG2 VAL A 46 5.057 18.072 -15.191 1.00 14.44 C ATOM 0 H VAL A 46 2.200 17.919 -17.969 1.00 5.31 H new ATOM 0 HA VAL A 46 2.266 18.321 -15.205 1.00 63.43 H new ATOM 0 HB VAL A 46 3.770 16.760 -16.269 1.00 64.21 H new ATOM 0 HG11 VAL A 46 5.564 17.479 -17.792 1.00 2.24 H new ATOM 0 HG12 VAL A 46 3.952 17.849 -18.448 1.00 2.24 H new ATOM 0 HG13 VAL A 46 4.941 19.145 -17.734 1.00 2.24 H new ATOM 0 HG21 VAL A 46 5.945 17.461 -15.352 1.00 14.44 H new ATOM 0 HG22 VAL A 46 5.336 19.126 -15.192 1.00 14.44 H new ATOM 0 HG23 VAL A 46 4.610 17.816 -14.230 1.00 14.44 H new ATOM 641 N THR A 47 3.497 20.495 -14.676 1.00 31.23 N ATOM 642 CA THR A 47 3.900 21.860 -14.365 1.00 3.41 C ATOM 643 C THR A 47 5.026 21.881 -13.337 1.00 71.32 C ATOM 644 O THR A 47 5.257 20.895 -12.638 1.00 4.11 O ATOM 645 CB THR A 47 2.716 22.688 -13.829 1.00 65.25 C ATOM 646 OG1 THR A 47 3.173 23.975 -13.399 1.00 24.33 O ATOM 647 CG2 THR A 47 2.036 21.972 -12.672 1.00 54.35 C ATOM 0 H THR A 47 3.471 19.870 -13.871 1.00 31.23 H new ATOM 0 HA THR A 47 4.253 22.304 -15.296 1.00 3.41 H new ATOM 0 HB THR A 47 1.992 22.811 -14.635 1.00 65.25 H new ATOM 0 HG1 THR A 47 2.767 24.670 -13.958 1.00 24.33 H new ATOM 0 HG21 THR A 47 1.203 22.575 -12.310 1.00 54.35 H new ATOM 0 HG22 THR A 47 1.664 21.005 -13.011 1.00 54.35 H new ATOM 0 HG23 THR A 47 2.753 21.822 -11.865 1.00 54.35 H new ATOM 655 N GLU A 48 5.722 23.010 -13.251 1.00 0.01 N ATOM 656 CA GLU A 48 6.824 23.157 -12.307 1.00 40.14 C ATOM 657 C GLU A 48 6.513 24.233 -11.271 1.00 42.42 C ATOM 658 O GLU A 48 6.896 24.118 -10.107 1.00 42.41 O ATOM 659 CB GLU A 48 8.116 23.506 -13.049 1.00 24.52 C ATOM 660 CG GLU A 48 7.912 24.464 -14.210 1.00 64.22 C ATOM 661 CD GLU A 48 9.221 24.961 -14.793 1.00 0.43 C ATOM 662 OE1 GLU A 48 9.730 25.995 -14.312 1.00 25.25 O ATOM 663 OE2 GLU A 48 9.736 24.316 -15.730 1.00 53.32 O ATOM 0 H GLU A 48 5.543 23.835 -13.823 1.00 0.01 H new ATOM 0 HA GLU A 48 6.955 22.207 -11.790 1.00 40.14 H new ATOM 0 HB2 GLU A 48 8.821 23.947 -12.345 1.00 24.52 H new ATOM 0 HB3 GLU A 48 8.570 22.588 -13.422 1.00 24.52 H new ATOM 0 HG2 GLU A 48 7.337 23.966 -14.990 1.00 64.22 H new ATOM 0 HG3 GLU A 48 7.322 25.316 -13.874 1.00 64.22 H new ATOM 670 N SER A 49 5.817 25.279 -11.704 1.00 14.51 N ATOM 671 CA SER A 49 5.458 26.379 -10.816 1.00 34.01 C ATOM 672 C SER A 49 4.861 25.853 -9.514 1.00 1.11 C ATOM 673 O SER A 49 4.455 24.694 -9.428 1.00 22.02 O ATOM 674 CB SER A 49 4.462 27.315 -11.505 1.00 24.32 C ATOM 675 OG SER A 49 5.135 28.302 -12.267 1.00 54.13 O ATOM 0 H SER A 49 5.490 25.388 -12.664 1.00 14.51 H new ATOM 0 HA SER A 49 6.366 26.935 -10.581 1.00 34.01 H new ATOM 0 HB2 SER A 49 3.803 26.737 -12.153 1.00 24.32 H new ATOM 0 HB3 SER A 49 3.832 27.796 -10.757 1.00 24.32 H new ATOM 0 HG SER A 49 4.478 28.887 -12.699 1.00 54.13 H new ATOM 681 N ASP A 50 4.812 26.714 -8.503 1.00 73.23 N ATOM 682 CA ASP A 50 4.264 26.338 -7.205 1.00 21.00 C ATOM 683 C ASP A 50 2.832 26.842 -7.053 1.00 4.15 C ATOM 684 O ASP A 50 2.138 26.493 -6.097 1.00 41.44 O ATOM 685 CB ASP A 50 5.137 26.895 -6.079 1.00 74.10 C ATOM 686 CG ASP A 50 5.169 28.411 -6.067 1.00 70.53 C ATOM 687 OD1 ASP A 50 5.539 29.004 -7.102 1.00 2.51 O ATOM 688 OD2 ASP A 50 4.823 29.003 -5.024 1.00 23.11 O ATOM 0 H ASP A 50 5.145 27.677 -8.557 1.00 73.23 H new ATOM 0 HA ASP A 50 4.255 25.250 -7.143 1.00 21.00 H new ATOM 0 HB2 ASP A 50 4.762 26.535 -5.121 1.00 74.10 H new ATOM 0 HB3 ASP A 50 6.152 26.514 -6.188 1.00 74.10 H new ATOM 693 N LYS A 51 2.397 27.666 -8.000 1.00 35.33 N ATOM 694 CA LYS A 51 1.048 28.219 -7.972 1.00 73.32 C ATOM 695 C LYS A 51 0.086 27.349 -8.776 1.00 25.42 C ATOM 696 O LYS A 51 -0.954 27.818 -9.237 1.00 11.13 O ATOM 697 CB LYS A 51 1.048 29.645 -8.528 1.00 35.32 C ATOM 698 CG LYS A 51 1.337 30.706 -7.480 1.00 63.43 C ATOM 699 CD LYS A 51 1.232 32.106 -8.061 1.00 24.11 C ATOM 700 CE LYS A 51 2.083 33.097 -7.282 1.00 43.31 C ATOM 701 NZ LYS A 51 1.529 34.478 -7.351 1.00 20.23 N ATOM 0 H LYS A 51 2.959 27.966 -8.797 1.00 35.33 H new ATOM 0 HA LYS A 51 0.712 28.239 -6.935 1.00 73.32 H new ATOM 0 HB2 LYS A 51 1.793 29.717 -9.321 1.00 35.32 H new ATOM 0 HB3 LYS A 51 0.078 29.849 -8.982 1.00 35.32 H new ATOM 0 HG2 LYS A 51 0.636 30.601 -6.652 1.00 63.43 H new ATOM 0 HG3 LYS A 51 2.337 30.554 -7.073 1.00 63.43 H new ATOM 0 HD2 LYS A 51 1.549 32.093 -9.104 1.00 24.11 H new ATOM 0 HD3 LYS A 51 0.191 32.429 -8.048 1.00 24.11 H new ATOM 0 HE2 LYS A 51 2.145 32.782 -6.240 1.00 43.31 H new ATOM 0 HE3 LYS A 51 3.099 33.093 -7.677 1.00 43.31 H new ATOM 0 HZ1 LYS A 51 2.137 35.124 -6.808 1.00 20.23 H new ATOM 0 HZ2 LYS A 51 1.493 34.789 -8.343 1.00 20.23 H new ATOM 0 HZ3 LYS A 51 0.569 34.487 -6.950 1.00 20.23 H new ATOM 715 N VAL A 52 0.441 26.078 -8.939 1.00 20.10 N ATOM 716 CA VAL A 52 -0.392 25.142 -9.685 1.00 24.45 C ATOM 717 C VAL A 52 -1.158 24.219 -8.744 1.00 75.10 C ATOM 718 O VAL A 52 -1.227 24.461 -7.540 1.00 25.12 O ATOM 719 CB VAL A 52 0.451 24.287 -10.650 1.00 40.21 C ATOM 720 CG1 VAL A 52 1.336 25.173 -11.513 1.00 43.14 C ATOM 721 CG2 VAL A 52 1.285 23.277 -9.877 1.00 44.03 C ATOM 0 H VAL A 52 1.299 25.673 -8.565 1.00 20.10 H new ATOM 0 HA VAL A 52 -1.099 25.738 -10.262 1.00 24.45 H new ATOM 0 HB VAL A 52 -0.224 23.739 -11.307 1.00 40.21 H new ATOM 0 HG11 VAL A 52 1.924 24.552 -12.188 1.00 43.14 H new ATOM 0 HG12 VAL A 52 0.713 25.853 -12.095 1.00 43.14 H new ATOM 0 HG13 VAL A 52 2.005 25.750 -10.875 1.00 43.14 H new ATOM 0 HG21 VAL A 52 1.874 22.682 -10.575 1.00 44.03 H new ATOM 0 HG22 VAL A 52 1.953 23.803 -9.195 1.00 44.03 H new ATOM 0 HG23 VAL A 52 0.626 22.622 -9.307 1.00 44.03 H new ATOM 731 N ASN A 53 -1.734 23.159 -9.303 1.00 14.32 N ATOM 732 CA ASN A 53 -2.497 22.199 -8.514 1.00 12.04 C ATOM 733 C ASN A 53 -1.744 21.820 -7.242 1.00 34.11 C ATOM 734 O ASN A 53 -0.782 21.052 -7.282 1.00 15.42 O ATOM 735 CB ASN A 53 -2.788 20.945 -9.340 1.00 75.13 C ATOM 736 CG ASN A 53 -3.917 20.117 -8.757 1.00 54.20 C ATOM 737 OD1 ASN A 53 -4.650 20.576 -7.880 1.00 43.24 O ATOM 738 ND2 ASN A 53 -4.063 18.890 -9.242 1.00 64.34 N ATOM 0 H ASN A 53 -1.687 22.944 -10.299 1.00 14.32 H new ATOM 0 HA ASN A 53 -3.440 22.667 -8.231 1.00 12.04 H new ATOM 0 HB2 ASN A 53 -3.043 21.236 -10.359 1.00 75.13 H new ATOM 0 HB3 ASN A 53 -1.887 20.335 -9.399 1.00 75.13 H new ATOM 0 HD21 ASN A 53 -4.805 18.287 -8.888 1.00 64.34 H new ATOM 0 HD22 ASN A 53 -3.433 18.550 -9.969 1.00 64.34 H new ATOM 745 N LYS A 54 -2.189 22.363 -6.114 1.00 31.34 N ATOM 746 CA LYS A 54 -1.560 22.081 -4.829 1.00 11.13 C ATOM 747 C LYS A 54 -2.358 21.041 -4.049 1.00 22.12 C ATOM 748 O LYS A 54 -2.092 20.794 -2.872 1.00 11.21 O ATOM 749 CB LYS A 54 -1.436 23.366 -4.006 1.00 64.32 C ATOM 750 CG LYS A 54 -2.744 24.123 -3.859 1.00 20.10 C ATOM 751 CD LYS A 54 -2.821 25.296 -4.822 1.00 70.52 C ATOM 752 CE LYS A 54 -4.062 25.216 -5.699 1.00 3.44 C ATOM 753 NZ LYS A 54 -5.155 26.092 -5.193 1.00 2.11 N ATOM 0 H LYS A 54 -2.983 23.001 -6.064 1.00 31.34 H new ATOM 0 HA LYS A 54 -0.564 21.681 -5.020 1.00 11.13 H new ATOM 0 HB2 LYS A 54 -1.057 23.117 -3.015 1.00 64.32 H new ATOM 0 HB3 LYS A 54 -0.699 24.018 -4.475 1.00 64.32 H new ATOM 0 HG2 LYS A 54 -3.579 23.447 -4.041 1.00 20.10 H new ATOM 0 HG3 LYS A 54 -2.843 24.484 -2.835 1.00 20.10 H new ATOM 0 HD2 LYS A 54 -2.831 26.230 -4.260 1.00 70.52 H new ATOM 0 HD3 LYS A 54 -1.930 25.312 -5.450 1.00 70.52 H new ATOM 0 HE2 LYS A 54 -3.806 25.506 -6.718 1.00 3.44 H new ATOM 0 HE3 LYS A 54 -4.412 24.185 -5.740 1.00 3.44 H new ATOM 0 HZ1 LYS A 54 -5.983 26.010 -5.817 1.00 2.11 H new ATOM 0 HZ2 LYS A 54 -5.417 25.799 -4.230 1.00 2.11 H new ATOM 0 HZ3 LYS A 54 -4.830 27.080 -5.178 1.00 2.11 H new ATOM 767 N CYS A 55 -3.335 20.433 -4.712 1.00 35.51 N ATOM 768 CA CYS A 55 -4.172 19.418 -4.082 1.00 25.13 C ATOM 769 C CYS A 55 -3.321 18.422 -3.298 1.00 11.52 C ATOM 770 O CYS A 55 -2.639 17.569 -3.865 1.00 45.11 O ATOM 771 CB CYS A 55 -4.997 18.680 -5.137 1.00 72.14 C ATOM 772 SG CYS A 55 -6.774 18.572 -4.750 1.00 40.42 S ATOM 0 H CYS A 55 -3.567 20.625 -5.686 1.00 35.51 H new ATOM 0 HA CYS A 55 -4.847 19.919 -3.388 1.00 25.13 H new ATOM 0 HB2 CYS A 55 -4.875 19.184 -6.096 1.00 72.14 H new ATOM 0 HB3 CYS A 55 -4.600 17.672 -5.254 1.00 72.14 H new ATOM 777 N PRO A 56 -3.362 18.533 -1.962 1.00 33.43 N ATOM 778 CA PRO A 56 -2.603 17.650 -1.071 1.00 5.51 C ATOM 779 C PRO A 56 -3.143 16.225 -1.068 1.00 20.40 C ATOM 780 O PRO A 56 -4.236 15.948 -1.564 1.00 4.25 O ATOM 781 CB PRO A 56 -2.785 18.294 0.306 1.00 41.32 C ATOM 782 CG PRO A 56 -4.066 19.048 0.205 1.00 32.40 C ATOM 783 CD PRO A 56 -4.154 19.526 -1.218 1.00 12.53 C ATOM 0 HA PRO A 56 -1.562 17.558 -1.380 1.00 5.51 H new ATOM 0 HB2 PRO A 56 -2.830 17.541 1.093 1.00 41.32 H new ATOM 0 HB3 PRO A 56 -1.953 18.957 0.546 1.00 41.32 H new ATOM 0 HG2 PRO A 56 -4.914 18.411 0.456 1.00 32.40 H new ATOM 0 HG3 PRO A 56 -4.081 19.887 0.900 1.00 32.40 H new ATOM 0 HD2 PRO A 56 -5.186 19.560 -1.567 1.00 12.53 H new ATOM 0 HD3 PRO A 56 -3.746 20.531 -1.330 1.00 12.53 H new ATOM 791 N PRO A 57 -2.362 15.296 -0.496 1.00 41.05 N ATOM 792 CA PRO A 57 -2.743 13.883 -0.414 1.00 64.25 C ATOM 793 C PRO A 57 -3.897 13.649 0.554 1.00 70.31 C ATOM 794 O PRO A 57 -4.461 14.595 1.102 1.00 73.00 O ATOM 795 CB PRO A 57 -1.470 13.202 0.096 1.00 72.34 C ATOM 796 CG PRO A 57 -0.738 14.270 0.832 1.00 31.32 C ATOM 797 CD PRO A 57 -1.047 15.554 0.114 1.00 10.32 C ATOM 0 HA PRO A 57 -3.094 13.499 -1.372 1.00 64.25 H new ATOM 0 HB2 PRO A 57 -1.705 12.361 0.749 1.00 72.34 H new ATOM 0 HB3 PRO A 57 -0.874 12.809 -0.728 1.00 72.34 H new ATOM 0 HG2 PRO A 57 -1.060 14.318 1.872 1.00 31.32 H new ATOM 0 HG3 PRO A 57 0.334 14.075 0.838 1.00 31.32 H new ATOM 0 HD2 PRO A 57 -1.082 16.400 0.800 1.00 10.32 H new ATOM 0 HD3 PRO A 57 -0.293 15.785 -0.639 1.00 10.32 H new ATOM 805 N ALA A 58 -4.243 12.382 0.760 1.00 3.11 N ATOM 806 CA ALA A 58 -5.328 12.024 1.664 1.00 13.15 C ATOM 807 C ALA A 58 -4.791 11.601 3.027 1.00 4.23 C ATOM 808 O ALA A 58 -4.199 10.531 3.166 1.00 42.31 O ATOM 809 CB ALA A 58 -6.174 10.913 1.060 1.00 23.44 C ATOM 0 H ALA A 58 -3.787 11.587 0.313 1.00 3.11 H new ATOM 0 HA ALA A 58 -5.954 12.905 1.807 1.00 13.15 H new ATOM 0 HB1 ALA A 58 -6.981 10.656 1.746 1.00 23.44 H new ATOM 0 HB2 ALA A 58 -6.597 11.251 0.114 1.00 23.44 H new ATOM 0 HB3 ALA A 58 -5.552 10.035 0.886 1.00 23.44 H new ATOM 815 N GLU A 59 -5.000 12.449 4.030 1.00 31.51 N ATOM 816 CA GLU A 59 -4.534 12.162 5.382 1.00 72.33 C ATOM 817 C GLU A 59 -5.059 10.812 5.863 1.00 14.23 C ATOM 818 O GLU A 59 -4.431 9.777 5.644 1.00 13.04 O ATOM 819 CB GLU A 59 -4.977 13.266 6.343 1.00 15.41 C ATOM 820 CG GLU A 59 -3.937 14.356 6.540 1.00 63.22 C ATOM 821 CD GLU A 59 -4.548 15.742 6.605 1.00 33.24 C ATOM 822 OE1 GLU A 59 -5.695 15.863 7.084 1.00 31.02 O ATOM 823 OE2 GLU A 59 -3.879 16.706 6.178 1.00 61.33 O ATOM 0 H GLU A 59 -5.488 13.339 3.932 1.00 31.51 H new ATOM 0 HA GLU A 59 -3.445 12.123 5.363 1.00 72.33 H new ATOM 0 HB2 GLU A 59 -5.896 13.716 5.967 1.00 15.41 H new ATOM 0 HB3 GLU A 59 -5.212 12.821 7.310 1.00 15.41 H new ATOM 0 HG2 GLU A 59 -3.384 14.163 7.460 1.00 63.22 H new ATOM 0 HG3 GLU A 59 -3.218 14.318 5.722 1.00 63.22 H new