USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 507 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 30 SER OG : rot -45:sc= 1.14 USER MOD Set 1.2: A 33 THR OG1 : rot -53:sc= 1.01 USER MOD Set 1.3: A 56 HIS : no HE2:sc=-0.00336 X(o=2.6,f=2.3) USER MOD Set 1.4: A 59 SER OG : rot -105:sc= 0.502 USER MOD Set 1.5: A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.205 K(o=-0.2,f=-2.8!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0195 X(o=-0.02,f=-0.02) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 0.906 K(o=0.91,f=-2.7!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.181 12.705 17.900 1.00 55.71 N ATOM 2 CA GLY A 1 4.739 13.701 18.822 1.00 55.89 C ATOM 3 C GLY A 1 3.933 13.752 20.107 1.00 55.89 C ATOM 4 O GLY A 1 4.033 12.844 20.926 1.00 56.01 O ATOM 0 H1 GLY A 1 4.746 12.685 17.027 1.00 55.71 H new ATOM 0 H2 GLY A 1 4.203 11.767 18.348 1.00 55.71 H new ATOM 0 H3 GLY A 1 3.198 12.956 17.671 1.00 55.71 H new ATOM 0 HA2 GLY A 1 5.777 13.455 19.047 1.00 55.89 H new ATOM 0 HA3 GLY A 1 4.740 14.683 18.348 1.00 55.89 H new ATOM 10 N SER A 2 3.128 14.796 20.318 1.00 55.86 N ATOM 11 CA SER A 2 2.502 15.096 21.623 1.00 56.04 C ATOM 12 C SER A 2 1.366 14.152 22.077 1.00 55.33 C ATOM 13 O SER A 2 0.816 14.350 23.167 1.00 55.60 O ATOM 14 CB SER A 2 2.026 16.555 21.659 1.00 56.30 C ATOM 15 OG SER A 2 3.061 17.441 21.262 1.00 56.36 O ATOM 0 H SER A 2 2.886 15.466 19.588 1.00 55.86 H new ATOM 0 HA SER A 2 3.298 14.921 22.347 1.00 56.04 H new ATOM 0 HB2 SER A 2 1.167 16.677 21.000 1.00 56.30 H new ATOM 0 HB3 SER A 2 1.694 16.807 22.666 1.00 56.30 H new ATOM 0 HG SER A 2 2.731 18.363 21.292 1.00 56.36 H new ATOM 21 N PHE A 3 1.008 13.122 21.299 1.00 54.51 N ATOM 22 CA PHE A 3 0.063 12.074 21.709 1.00 53.89 C ATOM 23 C PHE A 3 0.648 10.658 21.568 1.00 52.50 C ATOM 24 O PHE A 3 1.258 10.317 20.549 1.00 51.80 O ATOM 25 CB PHE A 3 -1.253 12.211 20.932 1.00 54.18 C ATOM 26 CG PHE A 3 -2.320 11.249 21.420 1.00 54.53 C ATOM 27 CD1 PHE A 3 -3.079 11.567 22.562 1.00 55.42 C ATOM 28 CD2 PHE A 3 -2.511 10.008 20.779 1.00 54.10 C ATOM 29 CE1 PHE A 3 -4.025 10.652 23.060 1.00 55.86 C ATOM 30 CE2 PHE A 3 -3.450 9.091 21.283 1.00 54.55 C ATOM 31 CZ PHE A 3 -4.210 9.415 22.420 1.00 55.43 C ATOM 0 H PHE A 3 1.371 12.991 20.355 1.00 54.51 H new ATOM 0 HA PHE A 3 -0.138 12.217 22.771 1.00 53.89 H new ATOM 0 HB2 PHE A 3 -1.621 13.233 21.024 1.00 54.18 H new ATOM 0 HB3 PHE A 3 -1.066 12.034 19.873 1.00 54.18 H new ATOM 0 HD1 PHE A 3 -2.935 12.516 23.057 1.00 55.42 H new ATOM 0 HD2 PHE A 3 -1.935 9.761 19.899 1.00 54.10 H new ATOM 0 HE1 PHE A 3 -4.609 10.901 23.934 1.00 55.86 H new ATOM 0 HE2 PHE A 3 -3.587 8.137 20.796 1.00 54.55 H new ATOM 0 HZ PHE A 3 -4.936 8.713 22.802 1.00 55.43 H new ATOM 41 N THR A 4 0.411 9.821 22.582 1.00 52.18 N ATOM 42 CA THR A 4 0.751 8.389 22.631 1.00 50.98 C ATOM 43 C THR A 4 -0.359 7.582 23.311 1.00 50.88 C ATOM 44 O THR A 4 -1.160 8.129 24.077 1.00 51.60 O ATOM 45 CB THR A 4 2.112 8.115 23.303 1.00 50.70 C ATOM 46 OG1 THR A 4 2.385 8.995 24.378 1.00 51.43 O ATOM 47 CG2 THR A 4 3.248 8.274 22.297 1.00 50.37 C ATOM 0 H THR A 4 -0.047 10.137 23.437 1.00 52.18 H new ATOM 0 HA THR A 4 0.841 8.061 21.595 1.00 50.98 H new ATOM 0 HB THR A 4 2.050 7.095 23.682 1.00 50.70 H new ATOM 0 HG1 THR A 4 3.257 8.775 24.767 1.00 51.43 H new ATOM 0 HG21 THR A 4 4.200 8.077 22.789 1.00 50.37 H new ATOM 0 HG22 THR A 4 3.110 7.568 21.478 1.00 50.37 H new ATOM 0 HG23 THR A 4 3.246 9.291 21.904 1.00 50.37 H new ATOM 55 N MET A 5 -0.436 6.289 22.979 1.00 50.07 N ATOM 56 CA MET A 5 -1.672 5.493 23.039 1.00 49.85 C ATOM 57 C MET A 5 -2.245 5.290 24.460 1.00 49.75 C ATOM 58 O MET A 5 -1.474 5.106 25.410 1.00 49.55 O ATOM 59 CB MET A 5 -1.429 4.130 22.370 1.00 49.36 C ATOM 60 CG MET A 5 -1.237 4.268 20.858 1.00 49.18 C ATOM 61 SD MET A 5 -0.843 2.719 20.005 1.00 48.68 S ATOM 62 CE MET A 5 -1.120 3.271 18.300 1.00 48.38 C ATOM 0 H MET A 5 0.371 5.755 22.655 1.00 50.07 H new ATOM 0 HA MET A 5 -2.428 6.068 22.504 1.00 49.85 H new ATOM 0 HB2 MET A 5 -0.547 3.662 22.808 1.00 49.36 H new ATOM 0 HB3 MET A 5 -2.273 3.470 22.571 1.00 49.36 H new ATOM 0 HG2 MET A 5 -2.147 4.685 20.426 1.00 49.18 H new ATOM 0 HG3 MET A 5 -0.438 4.985 20.670 1.00 49.18 H new ATOM 0 HE1 MET A 5 -0.926 2.446 17.614 1.00 48.38 H new ATOM 0 HE2 MET A 5 -2.153 3.601 18.188 1.00 48.38 H new ATOM 0 HE3 MET A 5 -0.448 4.098 18.072 1.00 48.38 H new ATOM 72 N PRO A 6 -3.587 5.245 24.625 1.00 49.98 N ATOM 73 CA PRO A 6 -4.230 4.898 25.893 1.00 49.99 C ATOM 74 C PRO A 6 -3.837 3.495 26.379 1.00 49.39 C ATOM 75 O PRO A 6 -3.820 2.540 25.600 1.00 49.05 O ATOM 76 CB PRO A 6 -5.743 5.007 25.654 1.00 50.48 C ATOM 77 CG PRO A 6 -5.844 5.960 24.467 1.00 50.93 C ATOM 78 CD PRO A 6 -4.612 5.587 23.648 1.00 50.45 C ATOM 0 HA PRO A 6 -3.905 5.576 26.683 1.00 49.99 H new ATOM 0 HB2 PRO A 6 -6.186 4.037 25.429 1.00 50.48 H new ATOM 0 HB3 PRO A 6 -6.261 5.399 26.529 1.00 50.48 H new ATOM 0 HG2 PRO A 6 -6.766 5.814 23.905 1.00 50.93 H new ATOM 0 HG3 PRO A 6 -5.824 7.004 24.780 1.00 50.93 H new ATOM 0 HD2 PRO A 6 -4.820 4.746 22.986 1.00 50.45 H new ATOM 0 HD3 PRO A 6 -4.293 6.417 23.018 1.00 50.45 H new ATOM 86 N GLY A 7 -3.520 3.368 27.667 1.00 49.33 N ATOM 87 CA GLY A 7 -3.085 2.122 28.311 1.00 48.94 C ATOM 88 C GLY A 7 -1.607 1.767 28.109 1.00 48.47 C ATOM 89 O GLY A 7 -1.085 0.915 28.829 1.00 48.35 O ATOM 0 H GLY A 7 -3.559 4.154 28.316 1.00 49.33 H new ATOM 0 HA2 GLY A 7 -3.282 2.196 29.381 1.00 48.94 H new ATOM 0 HA3 GLY A 7 -3.695 1.302 27.931 1.00 48.94 H new ATOM 93 N LEU A 8 -0.897 2.437 27.194 1.00 48.31 N ATOM 94 CA LEU A 8 0.548 2.274 26.999 1.00 48.06 C ATOM 95 C LEU A 8 1.289 3.161 28.009 1.00 48.08 C ATOM 96 O LEU A 8 1.806 4.232 27.674 1.00 48.20 O ATOM 97 CB LEU A 8 0.937 2.530 25.528 1.00 48.02 C ATOM 98 CG LEU A 8 0.638 1.388 24.537 1.00 47.78 C ATOM 99 CD1 LEU A 8 1.493 0.144 24.800 1.00 48.06 C ATOM 100 CD2 LEU A 8 -0.830 0.964 24.487 1.00 47.97 C ATOM 0 H LEU A 8 -1.316 3.117 26.560 1.00 48.31 H new ATOM 0 HA LEU A 8 0.849 1.245 27.195 1.00 48.06 H new ATOM 0 HB2 LEU A 8 0.417 3.425 25.187 1.00 48.02 H new ATOM 0 HB3 LEU A 8 2.004 2.747 25.489 1.00 48.02 H new ATOM 0 HG LEU A 8 0.896 1.819 23.570 1.00 47.78 H new ATOM 0 HD11 LEU A 8 1.243 -0.630 24.074 1.00 48.06 H new ATOM 0 HD12 LEU A 8 2.548 0.401 24.707 1.00 48.06 H new ATOM 0 HD13 LEU A 8 1.297 -0.226 25.807 1.00 48.06 H new ATOM 0 HD21 LEU A 8 -0.951 0.156 23.765 1.00 47.97 H new ATOM 0 HD22 LEU A 8 -1.143 0.620 25.473 1.00 47.97 H new ATOM 0 HD23 LEU A 8 -1.444 1.813 24.188 1.00 47.97 H new ATOM 112 N VAL A 9 1.271 2.739 29.275 1.00 48.06 N ATOM 113 CA VAL A 9 1.829 3.462 30.432 1.00 48.19 C ATOM 114 C VAL A 9 2.966 2.640 31.046 1.00 47.85 C ATOM 115 O VAL A 9 2.768 1.862 31.981 1.00 48.21 O ATOM 116 CB VAL A 9 0.723 3.815 31.453 1.00 48.79 C ATOM 117 CG1 VAL A 9 1.270 4.666 32.606 1.00 49.80 C ATOM 118 CG2 VAL A 9 -0.404 4.625 30.799 1.00 48.63 C ATOM 0 H VAL A 9 0.851 1.848 29.539 1.00 48.06 H new ATOM 0 HA VAL A 9 2.247 4.413 30.103 1.00 48.19 H new ATOM 0 HB VAL A 9 0.347 2.863 31.826 1.00 48.79 H new ATOM 0 HG11 VAL A 9 0.464 4.895 33.304 1.00 49.80 H new ATOM 0 HG12 VAL A 9 2.054 4.115 33.125 1.00 49.80 H new ATOM 0 HG13 VAL A 9 1.681 5.594 32.210 1.00 49.80 H new ATOM 0 HG21 VAL A 9 -1.165 4.857 31.544 1.00 48.63 H new ATOM 0 HG22 VAL A 9 0.002 5.552 30.394 1.00 48.63 H new ATOM 0 HG23 VAL A 9 -0.850 4.042 29.993 1.00 48.63 H new ATOM 128 N ASP A 10 4.175 2.797 30.502 1.00 47.20 N ATOM 129 CA ASP A 10 5.383 2.084 30.931 1.00 46.77 C ATOM 130 C ASP A 10 6.046 2.772 32.146 1.00 46.89 C ATOM 131 O ASP A 10 7.191 3.231 32.088 1.00 46.68 O ATOM 132 CB ASP A 10 6.321 1.899 29.724 1.00 46.14 C ATOM 133 CG ASP A 10 7.598 1.117 30.064 1.00 46.33 C ATOM 134 OD1 ASP A 10 7.547 0.196 30.916 1.00 46.96 O ATOM 135 OD2 ASP A 10 8.658 1.404 29.461 1.00 45.95 O ATOM 0 H ASP A 10 4.347 3.441 29.730 1.00 47.20 H new ATOM 0 HA ASP A 10 5.120 1.088 31.287 1.00 46.77 H new ATOM 0 HB2 ASP A 10 5.784 1.378 28.931 1.00 46.14 H new ATOM 0 HB3 ASP A 10 6.596 2.878 29.332 1.00 46.14 H new ATOM 140 N SER A 11 5.299 2.888 33.247 1.00 47.33 N ATOM 141 CA SER A 11 5.654 3.693 34.427 1.00 47.60 C ATOM 142 C SER A 11 6.342 2.916 35.569 1.00 47.70 C ATOM 143 O SER A 11 6.862 3.526 36.509 1.00 48.38 O ATOM 144 CB SER A 11 4.411 4.447 34.902 1.00 48.36 C ATOM 145 OG SER A 11 3.405 3.573 35.374 1.00 49.10 O ATOM 0 H SER A 11 4.403 2.411 33.349 1.00 47.33 H new ATOM 0 HA SER A 11 6.423 4.398 34.112 1.00 47.60 H new ATOM 0 HB2 SER A 11 4.690 5.140 35.696 1.00 48.36 H new ATOM 0 HB3 SER A 11 4.015 5.045 34.081 1.00 48.36 H new ATOM 0 HG SER A 11 2.630 4.095 35.669 1.00 49.10 H new ATOM 151 N ASN A 12 6.387 1.580 35.475 1.00 47.10 N ATOM 152 CA ASN A 12 6.971 0.665 36.465 1.00 47.23 C ATOM 153 C ASN A 12 8.168 -0.113 35.859 1.00 46.43 C ATOM 154 O ASN A 12 8.036 -0.622 34.738 1.00 45.69 O ATOM 155 CB ASN A 12 5.846 -0.281 36.938 1.00 47.45 C ATOM 156 CG ASN A 12 6.243 -1.242 38.051 1.00 47.93 C ATOM 157 OD1 ASN A 12 7.052 -0.941 38.922 1.00 48.26 O ATOM 158 ND2 ASN A 12 5.659 -2.414 38.080 1.00 48.11 N ATOM 0 H ASN A 12 6.000 1.086 34.671 1.00 47.10 H new ATOM 0 HA ASN A 12 7.369 1.217 37.317 1.00 47.23 H new ATOM 0 HB2 ASN A 12 5.005 0.321 37.281 1.00 47.45 H new ATOM 0 HB3 ASN A 12 5.496 -0.861 36.084 1.00 47.45 H new ATOM 0 HD21 ASN A 12 5.877 -3.074 38.826 1.00 48.11 H new ATOM 0 HD22 ASN A 12 4.986 -2.666 37.356 1.00 48.11 H new ATOM 165 N PRO A 13 9.328 -0.235 36.535 1.00 46.61 N ATOM 166 CA PRO A 13 10.433 -1.091 36.085 1.00 46.07 C ATOM 167 C PRO A 13 10.082 -2.591 36.090 1.00 45.71 C ATOM 168 O PRO A 13 9.230 -3.039 36.859 1.00 46.10 O ATOM 169 CB PRO A 13 11.611 -0.773 37.014 1.00 46.68 C ATOM 170 CG PRO A 13 10.937 -0.254 38.280 1.00 47.64 C ATOM 171 CD PRO A 13 9.729 0.493 37.731 1.00 47.46 C ATOM 0 HA PRO A 13 10.675 -0.882 35.043 1.00 46.07 H new ATOM 0 HB2 PRO A 13 12.214 -1.658 37.215 1.00 46.68 H new ATOM 0 HB3 PRO A 13 12.275 -0.027 36.578 1.00 46.68 H new ATOM 0 HG2 PRO A 13 10.643 -1.066 38.945 1.00 47.64 H new ATOM 0 HG3 PRO A 13 11.595 0.402 38.850 1.00 47.64 H new ATOM 0 HD2 PRO A 13 8.921 0.522 38.462 1.00 47.46 H new ATOM 0 HD3 PRO A 13 9.982 1.527 37.494 1.00 47.46 H new ATOM 179 N ALA A 14 10.757 -3.365 35.232 1.00 45.05 N ATOM 180 CA ALA A 14 10.619 -4.816 35.038 1.00 44.70 C ATOM 181 C ALA A 14 9.155 -5.336 34.992 1.00 44.44 C ATOM 182 O ALA A 14 8.780 -6.199 35.799 1.00 45.19 O ATOM 183 CB ALA A 14 11.514 -5.526 36.065 1.00 45.65 C ATOM 0 H ALA A 14 11.463 -2.968 34.612 1.00 45.05 H new ATOM 0 HA ALA A 14 10.965 -5.063 34.034 1.00 44.70 H new ATOM 0 HB1 ALA A 14 11.427 -6.605 35.939 1.00 45.65 H new ATOM 0 HB2 ALA A 14 12.551 -5.225 35.914 1.00 45.65 H new ATOM 0 HB3 ALA A 14 11.200 -5.252 37.072 1.00 45.65 H new ATOM 189 N PRO A 15 8.282 -4.814 34.105 1.00 43.56 N ATOM 190 CA PRO A 15 6.848 -5.116 34.116 1.00 43.48 C ATOM 191 C PRO A 15 6.539 -6.601 33.810 1.00 43.32 C ATOM 192 O PRO A 15 7.200 -7.209 32.957 1.00 42.74 O ATOM 193 CB PRO A 15 6.215 -4.164 33.097 1.00 42.60 C ATOM 194 CG PRO A 15 7.364 -3.858 32.137 1.00 41.89 C ATOM 195 CD PRO A 15 8.595 -3.879 33.035 1.00 42.69 C ATOM 0 HA PRO A 15 6.430 -4.965 35.111 1.00 43.48 H new ATOM 0 HB2 PRO A 15 5.374 -4.628 32.582 1.00 42.60 H new ATOM 0 HB3 PRO A 15 5.837 -3.259 33.573 1.00 42.60 H new ATOM 0 HG2 PRO A 15 7.433 -4.603 31.344 1.00 41.89 H new ATOM 0 HG3 PRO A 15 7.236 -2.889 31.654 1.00 41.89 H new ATOM 0 HD2 PRO A 15 9.478 -4.198 32.482 1.00 42.69 H new ATOM 0 HD3 PRO A 15 8.808 -2.886 33.432 1.00 42.69 H new ATOM 203 N PRO A 16 5.551 -7.211 34.494 1.00 43.95 N ATOM 204 CA PRO A 16 5.333 -8.659 34.489 1.00 44.17 C ATOM 205 C PRO A 16 4.702 -9.202 33.194 1.00 43.30 C ATOM 206 O PRO A 16 3.995 -8.494 32.468 1.00 42.78 O ATOM 207 CB PRO A 16 4.453 -8.937 35.711 1.00 45.29 C ATOM 208 CG PRO A 16 3.644 -7.648 35.857 1.00 45.28 C ATOM 209 CD PRO A 16 4.654 -6.576 35.453 1.00 44.72 C ATOM 0 HA PRO A 16 6.290 -9.179 34.535 1.00 44.17 H new ATOM 0 HB2 PRO A 16 3.808 -9.802 35.555 1.00 45.29 H new ATOM 0 HB3 PRO A 16 5.050 -9.141 36.600 1.00 45.29 H new ATOM 0 HG2 PRO A 16 2.767 -7.644 35.210 1.00 45.28 H new ATOM 0 HG3 PRO A 16 3.288 -7.506 36.877 1.00 45.28 H new ATOM 0 HD2 PRO A 16 4.153 -5.716 35.009 1.00 44.72 H new ATOM 0 HD3 PRO A 16 5.204 -6.212 36.320 1.00 44.72 H new ATOM 217 N GLU A 17 4.937 -10.486 32.914 1.00 43.31 N ATOM 218 CA GLU A 17 4.423 -11.187 31.726 1.00 42.70 C ATOM 219 C GLU A 17 4.039 -12.660 31.996 1.00 42.91 C ATOM 220 O GLU A 17 4.267 -13.186 33.091 1.00 43.79 O ATOM 221 CB GLU A 17 5.460 -11.065 30.595 1.00 42.18 C ATOM 222 CG GLU A 17 6.494 -12.197 30.587 1.00 42.18 C ATOM 223 CD GLU A 17 7.683 -11.911 29.663 1.00 41.86 C ATOM 224 OE1 GLU A 17 7.488 -11.331 28.563 1.00 41.38 O ATOM 225 OE2 GLU A 17 8.832 -12.213 30.076 1.00 42.20 O ATOM 0 H GLU A 17 5.502 -11.084 33.517 1.00 43.31 H new ATOM 0 HA GLU A 17 3.490 -10.708 31.429 1.00 42.70 H new ATOM 0 HB2 GLU A 17 4.941 -11.052 29.637 1.00 42.18 H new ATOM 0 HB3 GLU A 17 5.979 -10.111 30.690 1.00 42.18 H new ATOM 0 HG2 GLU A 17 6.859 -12.356 31.602 1.00 42.18 H new ATOM 0 HG3 GLU A 17 6.010 -13.122 30.273 1.00 42.18 H new ATOM 232 N SER A 18 3.500 -13.334 30.975 1.00 42.21 N ATOM 233 CA SER A 18 3.046 -14.733 30.981 1.00 42.46 C ATOM 234 C SER A 18 3.955 -15.707 30.205 1.00 41.69 C ATOM 235 O SER A 18 4.875 -15.295 29.499 1.00 40.80 O ATOM 236 CB SER A 18 1.627 -14.757 30.414 1.00 42.39 C ATOM 237 OG SER A 18 1.598 -14.543 29.010 1.00 41.30 O ATOM 0 H SER A 18 3.359 -12.893 30.066 1.00 42.21 H new ATOM 0 HA SER A 18 3.081 -15.089 32.011 1.00 42.46 H new ATOM 0 HB2 SER A 18 1.165 -15.718 30.641 1.00 42.39 H new ATOM 0 HB3 SER A 18 1.029 -13.991 30.907 1.00 42.39 H new ATOM 0 HG SER A 18 0.671 -14.569 28.694 1.00 41.30 H new ATOM 243 N GLN A 19 3.676 -17.014 30.286 1.00 42.13 N ATOM 244 CA GLN A 19 4.372 -18.074 29.531 1.00 41.67 C ATOM 245 C GLN A 19 3.736 -18.325 28.142 1.00 40.48 C ATOM 246 O GLN A 19 3.642 -19.469 27.679 1.00 40.72 O ATOM 247 CB GLN A 19 4.457 -19.355 30.390 1.00 42.96 C ATOM 248 CG GLN A 19 5.221 -19.189 31.716 1.00 43.84 C ATOM 249 CD GLN A 19 6.707 -18.925 31.501 1.00 43.58 C ATOM 250 OE1 GLN A 19 7.497 -19.829 31.255 1.00 43.61 O ATOM 251 NE2 GLN A 19 7.161 -17.694 31.568 1.00 43.45 N ATOM 0 H GLN A 19 2.941 -17.377 30.893 1.00 42.13 H new ATOM 0 HA GLN A 19 5.388 -17.739 29.322 1.00 41.67 H new ATOM 0 HB2 GLN A 19 3.446 -19.697 30.609 1.00 42.96 H new ATOM 0 HB3 GLN A 19 4.939 -20.138 29.804 1.00 42.96 H new ATOM 0 HG2 GLN A 19 4.786 -18.365 32.282 1.00 43.84 H new ATOM 0 HG3 GLN A 19 5.098 -20.089 32.318 1.00 43.84 H new ATOM 0 HE21 GLN A 19 6.522 -16.925 31.771 1.00 43.45 H new ATOM 0 HE22 GLN A 19 8.152 -17.507 31.417 1.00 43.45 H new ATOM 260 N GLU A 20 3.239 -17.267 27.491 1.00 39.34 N ATOM 261 CA GLU A 20 2.472 -17.331 26.238 1.00 38.37 C ATOM 262 C GLU A 20 2.897 -16.265 25.215 1.00 36.12 C ATOM 263 O GLU A 20 3.383 -15.187 25.574 1.00 35.44 O ATOM 264 CB GLU A 20 0.969 -17.172 26.507 1.00 39.44 C ATOM 265 CG GLU A 20 0.406 -18.158 27.533 1.00 40.92 C ATOM 266 CD GLU A 20 -1.123 -18.171 27.508 1.00 41.97 C ATOM 267 OE1 GLU A 20 -1.739 -17.326 28.202 1.00 42.39 O ATOM 268 OE2 GLU A 20 -1.710 -19.051 26.824 1.00 42.53 O ATOM 0 H GLU A 20 3.362 -16.313 27.830 1.00 39.34 H new ATOM 0 HA GLU A 20 2.684 -18.313 25.815 1.00 38.37 H new ATOM 0 HB2 GLU A 20 0.779 -16.156 26.854 1.00 39.44 H new ATOM 0 HB3 GLU A 20 0.429 -17.294 25.568 1.00 39.44 H new ATOM 0 HG2 GLU A 20 0.784 -19.159 27.325 1.00 40.92 H new ATOM 0 HG3 GLU A 20 0.754 -17.887 28.530 1.00 40.92 H new ATOM 275 N LYS A 21 2.659 -16.546 23.929 1.00 35.04 N ATOM 276 CA LYS A 21 2.970 -15.655 22.804 1.00 32.90 C ATOM 277 C LYS A 21 2.016 -14.461 22.744 1.00 32.02 C ATOM 278 O LYS A 21 0.794 -14.628 22.827 1.00 32.90 O ATOM 279 CB LYS A 21 2.943 -16.480 21.507 1.00 32.48 C ATOM 280 CG LYS A 21 3.177 -15.618 20.258 1.00 30.55 C ATOM 281 CD LYS A 21 3.395 -16.495 19.022 1.00 30.54 C ATOM 282 CE LYS A 21 3.578 -15.634 17.768 1.00 28.96 C ATOM 283 NZ LYS A 21 4.903 -14.973 17.734 1.00 28.26 N ATOM 0 H LYS A 21 2.233 -17.424 23.633 1.00 35.04 H new ATOM 0 HA LYS A 21 3.965 -15.232 22.940 1.00 32.90 H new ATOM 0 HB2 LYS A 21 3.707 -17.256 21.558 1.00 32.48 H new ATOM 0 HB3 LYS A 21 1.981 -16.985 21.421 1.00 32.48 H new ATOM 0 HG2 LYS A 21 2.321 -14.963 20.098 1.00 30.55 H new ATOM 0 HG3 LYS A 21 4.045 -14.976 20.411 1.00 30.55 H new ATOM 0 HD2 LYS A 21 4.273 -17.124 19.168 1.00 30.54 H new ATOM 0 HD3 LYS A 21 2.543 -17.162 18.889 1.00 30.54 H new ATOM 0 HE2 LYS A 21 3.461 -16.257 16.881 1.00 28.96 H new ATOM 0 HE3 LYS A 21 2.795 -14.877 17.731 1.00 28.96 H new ATOM 0 HZ1 LYS A 21 4.984 -14.401 16.869 1.00 28.26 H new ATOM 0 HZ2 LYS A 21 5.006 -14.358 18.566 1.00 28.26 H new ATOM 0 HZ3 LYS A 21 5.651 -15.695 17.743 1.00 28.26 H new ATOM 297 N LYS A 22 2.559 -13.261 22.530 1.00 30.38 N ATOM 298 CA LYS A 22 1.807 -12.019 22.282 1.00 29.33 C ATOM 299 C LYS A 22 1.768 -11.695 20.773 1.00 27.54 C ATOM 300 O LYS A 22 2.692 -12.089 20.053 1.00 26.53 O ATOM 301 CB LYS A 22 2.428 -10.877 23.109 1.00 28.68 C ATOM 302 CG LYS A 22 2.357 -11.095 24.634 1.00 30.11 C ATOM 303 CD LYS A 22 0.927 -11.096 25.209 1.00 31.76 C ATOM 304 CE LYS A 22 0.523 -12.471 25.754 1.00 33.59 C ATOM 305 NZ LYS A 22 -0.842 -12.444 26.332 1.00 35.21 N ATOM 0 H LYS A 22 3.569 -13.117 22.523 1.00 30.38 H new ATOM 0 HA LYS A 22 0.772 -12.145 22.599 1.00 29.33 H new ATOM 0 HB2 LYS A 22 3.472 -10.758 22.818 1.00 28.68 H new ATOM 0 HB3 LYS A 22 1.919 -9.945 22.862 1.00 28.68 H new ATOM 0 HG2 LYS A 22 2.834 -12.045 24.876 1.00 30.11 H new ATOM 0 HG3 LYS A 22 2.934 -10.313 25.128 1.00 30.11 H new ATOM 0 HD2 LYS A 22 0.857 -10.356 26.006 1.00 31.76 H new ATOM 0 HD3 LYS A 22 0.225 -10.794 24.432 1.00 31.76 H new ATOM 0 HE2 LYS A 22 0.566 -13.209 24.953 1.00 33.59 H new ATOM 0 HE3 LYS A 22 1.236 -12.786 26.516 1.00 33.59 H new ATOM 0 HZ1 LYS A 22 -1.085 -13.389 26.692 1.00 35.21 H new ATOM 0 HZ2 LYS A 22 -0.875 -11.757 27.112 1.00 35.21 H new ATOM 0 HZ3 LYS A 22 -1.524 -12.167 25.598 1.00 35.21 H new ATOM 319 N PRO A 23 0.732 -10.997 20.270 1.00 27.29 N ATOM 320 CA PRO A 23 0.613 -10.682 18.847 1.00 25.85 C ATOM 321 C PRO A 23 1.660 -9.649 18.409 1.00 23.46 C ATOM 322 O PRO A 23 1.831 -8.609 19.053 1.00 22.87 O ATOM 323 CB PRO A 23 -0.820 -10.174 18.658 1.00 26.70 C ATOM 324 CG PRO A 23 -1.162 -9.573 20.022 1.00 27.81 C ATOM 325 CD PRO A 23 -0.423 -10.486 20.999 1.00 28.64 C ATOM 0 HA PRO A 23 0.803 -11.555 18.223 1.00 25.85 H new ATOM 0 HB2 PRO A 23 -0.882 -9.430 17.864 1.00 26.70 H new ATOM 0 HB3 PRO A 23 -1.502 -10.982 18.392 1.00 26.70 H new ATOM 0 HG2 PRO A 23 -0.825 -8.540 20.103 1.00 27.81 H new ATOM 0 HG3 PRO A 23 -2.237 -9.573 20.204 1.00 27.81 H new ATOM 0 HD2 PRO A 23 -0.113 -9.937 21.888 1.00 28.64 H new ATOM 0 HD3 PRO A 23 -1.065 -11.300 21.335 1.00 28.64 H new ATOM 333 N LEU A 24 2.348 -9.909 17.296 1.00 22.21 N ATOM 334 CA LEU A 24 3.291 -8.954 16.704 1.00 19.97 C ATOM 335 C LEU A 24 2.523 -7.820 16.005 1.00 18.91 C ATOM 336 O LEU A 24 1.836 -8.061 15.008 1.00 19.40 O ATOM 337 CB LEU A 24 4.245 -9.706 15.756 1.00 19.45 C ATOM 338 CG LEU A 24 5.293 -8.814 15.059 1.00 18.12 C ATOM 339 CD1 LEU A 24 6.219 -8.108 16.052 1.00 17.64 C ATOM 340 CD2 LEU A 24 6.153 -9.665 14.125 1.00 18.20 C ATOM 0 H LEU A 24 2.269 -10.785 16.779 1.00 22.21 H new ATOM 0 HA LEU A 24 3.899 -8.487 17.479 1.00 19.97 H new ATOM 0 HB2 LEU A 24 4.764 -10.479 16.322 1.00 19.45 H new ATOM 0 HB3 LEU A 24 3.654 -10.213 14.993 1.00 19.45 H new ATOM 0 HG LEU A 24 4.742 -8.053 14.506 1.00 18.12 H new ATOM 0 HD11 LEU A 24 6.936 -7.494 15.507 1.00 17.64 H new ATOM 0 HD12 LEU A 24 5.628 -7.475 16.714 1.00 17.64 H new ATOM 0 HD13 LEU A 24 6.753 -8.852 16.643 1.00 17.64 H new ATOM 0 HD21 LEU A 24 6.892 -9.032 13.634 1.00 18.20 H new ATOM 0 HD22 LEU A 24 6.662 -10.437 14.702 1.00 18.20 H new ATOM 0 HD23 LEU A 24 5.519 -10.133 13.372 1.00 18.20 H new ATOM 352 N LYS A 25 2.652 -6.592 16.522 1.00 17.68 N ATOM 353 CA LYS A 25 1.985 -5.371 16.032 1.00 16.74 C ATOM 354 C LYS A 25 3.008 -4.246 15.767 1.00 14.46 C ATOM 355 O LYS A 25 4.044 -4.208 16.443 1.00 13.72 O ATOM 356 CB LYS A 25 0.916 -4.919 17.051 1.00 17.76 C ATOM 357 CG LYS A 25 -0.221 -5.941 17.237 1.00 19.88 C ATOM 358 CD LYS A 25 -1.231 -5.564 18.335 1.00 21.10 C ATOM 359 CE LYS A 25 -1.987 -4.257 18.050 1.00 21.65 C ATOM 360 NZ LYS A 25 -3.077 -4.040 19.033 1.00 23.28 N ATOM 0 H LYS A 25 3.249 -6.410 17.329 1.00 17.68 H new ATOM 0 HA LYS A 25 1.496 -5.595 15.084 1.00 16.74 H new ATOM 0 HB2 LYS A 25 1.395 -4.740 18.014 1.00 17.76 H new ATOM 0 HB3 LYS A 25 0.492 -3.970 16.724 1.00 17.76 H new ATOM 0 HG2 LYS A 25 -0.753 -6.053 16.292 1.00 19.88 H new ATOM 0 HG3 LYS A 25 0.213 -6.912 17.475 1.00 19.88 H new ATOM 0 HD2 LYS A 25 -1.952 -6.374 18.448 1.00 21.10 H new ATOM 0 HD3 LYS A 25 -0.705 -5.470 19.285 1.00 21.10 H new ATOM 0 HE2 LYS A 25 -1.292 -3.418 18.083 1.00 21.65 H new ATOM 0 HE3 LYS A 25 -2.403 -4.287 17.043 1.00 21.65 H new ATOM 0 HZ1 LYS A 25 -3.569 -3.150 18.815 1.00 23.28 H new ATOM 0 HZ2 LYS A 25 -3.752 -4.830 18.983 1.00 23.28 H new ATOM 0 HZ3 LYS A 25 -2.675 -3.988 19.991 1.00 23.28 H new ATOM 374 N PRO A 26 2.750 -3.318 14.824 1.00 13.56 N ATOM 375 CA PRO A 26 3.635 -2.179 14.554 1.00 11.52 C ATOM 376 C PRO A 26 3.582 -1.137 15.684 1.00 10.61 C ATOM 377 O PRO A 26 2.529 -0.926 16.299 1.00 11.56 O ATOM 378 CB PRO A 26 3.155 -1.612 13.215 1.00 11.66 C ATOM 379 CG PRO A 26 1.654 -1.911 13.235 1.00 13.62 C ATOM 380 CD PRO A 26 1.598 -3.274 13.928 1.00 14.75 C ATOM 0 HA PRO A 26 4.682 -2.478 14.505 1.00 11.52 H new ATOM 0 HB2 PRO A 26 3.353 -0.543 13.135 1.00 11.66 H new ATOM 0 HB3 PRO A 26 3.651 -2.092 12.372 1.00 11.66 H new ATOM 0 HG2 PRO A 26 1.096 -1.153 13.785 1.00 13.62 H new ATOM 0 HG3 PRO A 26 1.234 -1.949 12.230 1.00 13.62 H new ATOM 0 HD2 PRO A 26 0.667 -3.391 14.483 1.00 14.75 H new ATOM 0 HD3 PRO A 26 1.639 -4.084 13.200 1.00 14.75 H new ATOM 388 N CYS A 27 4.706 -0.461 15.948 1.00 9.08 N ATOM 389 CA CYS A 27 4.873 0.419 17.118 1.00 8.47 C ATOM 390 C CYS A 27 5.376 1.842 16.804 1.00 6.33 C ATOM 391 O CYS A 27 5.127 2.750 17.602 1.00 6.68 O ATOM 392 CB CYS A 27 5.794 -0.290 18.120 1.00 9.34 C ATOM 393 SG CYS A 27 4.882 -1.613 18.966 1.00 11.53 S ATOM 0 H CYS A 27 5.533 -0.507 15.353 1.00 9.08 H new ATOM 0 HA CYS A 27 3.881 0.585 17.539 1.00 8.47 H new ATOM 0 HB2 CYS A 27 6.658 -0.706 17.602 1.00 9.34 H new ATOM 0 HB3 CYS A 27 6.173 0.426 18.849 1.00 9.34 H new ATOM 0 HG CYS A 27 5.669 -2.210 19.811 1.00 11.53 H new ATOM 399 N CYS A 28 6.019 2.058 15.654 1.00 4.66 N ATOM 400 CA CYS A 28 6.547 3.346 15.187 1.00 2.88 C ATOM 401 C CYS A 28 6.151 3.648 13.737 1.00 2.27 C ATOM 402 O CYS A 28 5.743 4.776 13.441 1.00 2.36 O ATOM 403 CB CYS A 28 8.077 3.316 15.319 1.00 2.65 C ATOM 404 SG CYS A 28 8.830 4.868 14.766 1.00 3.44 S ATOM 0 H CYS A 28 6.195 1.304 14.990 1.00 4.66 H new ATOM 0 HA CYS A 28 6.119 4.139 15.801 1.00 2.88 H new ATOM 0 HB2 CYS A 28 8.349 3.130 16.358 1.00 2.65 H new ATOM 0 HB3 CYS A 28 8.476 2.489 14.732 1.00 2.65 H new ATOM 0 HG CYS A 28 10.121 4.795 14.898 1.00 3.44 H new ATOM 410 N ALA A 29 6.273 2.667 12.838 1.00 2.10 N ATOM 411 CA ALA A 29 6.048 2.812 11.407 1.00 1.64 C ATOM 412 C ALA A 29 5.619 1.466 10.785 1.00 1.52 C ATOM 413 O ALA A 29 5.631 0.431 11.457 1.00 1.95 O ATOM 414 CB ALA A 29 7.364 3.328 10.816 1.00 2.07 C ATOM 0 H ALA A 29 6.541 1.719 13.102 1.00 2.10 H new ATOM 0 HA ALA A 29 5.239 3.510 11.193 1.00 1.64 H new ATOM 0 HB1 ALA A 29 7.254 3.456 9.739 1.00 2.07 H new ATOM 0 HB2 ALA A 29 7.617 4.286 11.271 1.00 2.07 H new ATOM 0 HB3 ALA A 29 8.159 2.610 11.016 1.00 2.07 H new ATOM 420 N SER A 30 5.262 1.458 9.498 1.00 1.27 N ATOM 421 CA SER A 30 5.164 0.219 8.709 1.00 1.11 C ATOM 422 C SER A 30 5.768 0.364 7.299 1.00 0.96 C ATOM 423 O SER A 30 5.057 0.214 6.299 1.00 1.04 O ATOM 424 CB SER A 30 3.734 -0.339 8.733 1.00 1.30 C ATOM 425 OG SER A 30 2.772 0.550 8.191 1.00 2.54 O ATOM 0 H SER A 30 5.033 2.302 8.973 1.00 1.27 H new ATOM 0 HA SER A 30 5.788 -0.536 9.188 1.00 1.11 H new ATOM 0 HB2 SER A 30 3.708 -1.275 8.175 1.00 1.30 H new ATOM 0 HB3 SER A 30 3.461 -0.574 9.762 1.00 1.30 H new ATOM 0 HG SER A 30 2.930 1.453 8.536 1.00 2.54 H new ATOM 431 N PRO A 31 7.086 0.649 7.193 1.00 0.88 N ATOM 432 CA PRO A 31 7.784 0.932 5.928 1.00 0.91 C ATOM 433 C PRO A 31 7.539 -0.107 4.821 1.00 0.75 C ATOM 434 O PRO A 31 7.357 0.237 3.655 1.00 0.87 O ATOM 435 CB PRO A 31 9.279 1.019 6.286 1.00 1.05 C ATOM 436 CG PRO A 31 9.383 0.412 7.687 1.00 1.02 C ATOM 437 CD PRO A 31 8.034 0.765 8.295 1.00 0.97 C ATOM 0 HA PRO A 31 7.398 1.859 5.503 1.00 0.91 H new ATOM 0 HB2 PRO A 31 9.890 0.468 5.570 1.00 1.05 H new ATOM 0 HB3 PRO A 31 9.629 2.051 6.275 1.00 1.05 H new ATOM 0 HG2 PRO A 31 9.544 -0.666 7.652 1.00 1.02 H new ATOM 0 HG3 PRO A 31 10.209 0.839 8.255 1.00 1.02 H new ATOM 0 HD2 PRO A 31 7.778 0.088 9.110 1.00 0.97 H new ATOM 0 HD3 PRO A 31 8.038 1.774 8.708 1.00 0.97 H new ATOM 445 N GLU A 32 7.447 -1.382 5.189 1.00 0.61 N ATOM 446 CA GLU A 32 7.134 -2.497 4.285 1.00 0.58 C ATOM 447 C GLU A 32 5.822 -2.341 3.485 1.00 0.55 C ATOM 448 O GLU A 32 5.711 -2.881 2.377 1.00 0.55 O ATOM 449 CB GLU A 32 7.109 -3.782 5.124 1.00 0.74 C ATOM 450 CG GLU A 32 6.032 -3.787 6.219 1.00 2.36 C ATOM 451 CD GLU A 32 6.216 -4.992 7.139 1.00 2.88 C ATOM 452 OE1 GLU A 32 5.869 -6.117 6.716 1.00 3.71 O ATOM 453 OE2 GLU A 32 6.700 -4.824 8.289 1.00 3.47 O ATOM 0 H GLU A 32 7.592 -1.682 6.153 1.00 0.61 H new ATOM 0 HA GLU A 32 7.910 -2.524 3.520 1.00 0.58 H new ATOM 0 HB2 GLU A 32 6.946 -4.633 4.463 1.00 0.74 H new ATOM 0 HB3 GLU A 32 8.086 -3.921 5.587 1.00 0.74 H new ATOM 0 HG2 GLU A 32 6.090 -2.866 6.799 1.00 2.36 H new ATOM 0 HG3 GLU A 32 5.042 -3.816 5.764 1.00 2.36 H new ATOM 460 N THR A 33 4.839 -1.583 3.995 1.00 0.64 N ATOM 461 CA THR A 33 3.572 -1.368 3.282 1.00 0.64 C ATOM 462 C THR A 33 3.757 -0.305 2.217 1.00 0.59 C ATOM 463 O THR A 33 3.368 -0.537 1.080 1.00 0.55 O ATOM 464 CB THR A 33 2.379 -1.001 4.178 1.00 0.81 C ATOM 465 OG1 THR A 33 2.617 0.176 4.910 1.00 0.89 O ATOM 466 CG2 THR A 33 1.962 -2.121 5.127 1.00 0.89 C ATOM 0 H THR A 33 4.898 -1.110 4.897 1.00 0.64 H new ATOM 0 HA THR A 33 3.320 -2.331 2.838 1.00 0.64 H new ATOM 0 HB THR A 33 1.551 -0.834 3.489 1.00 0.81 H new ATOM 0 HG1 THR A 33 3.460 0.090 5.402 1.00 0.89 H new ATOM 0 HG21 THR A 33 1.115 -1.792 5.728 1.00 0.89 H new ATOM 0 HG22 THR A 33 1.677 -3.000 4.549 1.00 0.89 H new ATOM 0 HG23 THR A 33 2.796 -2.372 5.782 1.00 0.89 H new ATOM 474 N LYS A 34 4.426 0.817 2.518 1.00 0.70 N ATOM 475 CA LYS A 34 4.713 1.861 1.522 1.00 0.76 C ATOM 476 C LYS A 34 5.695 1.397 0.433 1.00 0.67 C ATOM 477 O LYS A 34 5.535 1.787 -0.727 1.00 0.75 O ATOM 478 CB LYS A 34 5.119 3.178 2.203 1.00 1.13 C ATOM 479 CG LYS A 34 6.420 3.137 3.012 1.00 1.49 C ATOM 480 CD LYS A 34 6.884 4.537 3.435 1.00 1.96 C ATOM 481 CE LYS A 34 8.281 4.440 4.055 1.00 3.05 C ATOM 482 NZ LYS A 34 8.865 5.773 4.320 1.00 4.15 N ATOM 0 H LYS A 34 4.781 1.026 3.451 1.00 0.70 H new ATOM 0 HA LYS A 34 3.787 2.063 0.983 1.00 0.76 H new ATOM 0 HB2 LYS A 34 5.214 3.947 1.437 1.00 1.13 H new ATOM 0 HB3 LYS A 34 4.311 3.487 2.866 1.00 1.13 H new ATOM 0 HG2 LYS A 34 6.275 2.521 3.899 1.00 1.49 H new ATOM 0 HG3 LYS A 34 7.200 2.662 2.418 1.00 1.49 H new ATOM 0 HD2 LYS A 34 6.902 5.203 2.572 1.00 1.96 H new ATOM 0 HD3 LYS A 34 6.184 4.964 4.153 1.00 1.96 H new ATOM 0 HE2 LYS A 34 8.226 3.877 4.987 1.00 3.05 H new ATOM 0 HE3 LYS A 34 8.937 3.884 3.385 1.00 3.05 H new ATOM 0 HZ1 LYS A 34 9.810 5.661 4.739 1.00 4.15 H new ATOM 0 HZ2 LYS A 34 8.943 6.302 3.428 1.00 4.15 H new ATOM 0 HZ3 LYS A 34 8.253 6.295 4.980 1.00 4.15 H new ATOM 496 N LYS A 35 6.635 0.493 0.762 1.00 0.61 N ATOM 497 CA LYS A 35 7.444 -0.242 -0.233 1.00 0.58 C ATOM 498 C LYS A 35 6.544 -1.091 -1.141 1.00 0.46 C ATOM 499 O LYS A 35 6.502 -0.843 -2.348 1.00 0.58 O ATOM 500 CB LYS A 35 8.536 -1.107 0.439 1.00 0.74 C ATOM 501 CG LYS A 35 9.891 -0.398 0.630 1.00 1.06 C ATOM 502 CD LYS A 35 9.893 0.670 1.730 1.00 1.34 C ATOM 503 CE LYS A 35 11.237 1.398 1.859 1.00 1.71 C ATOM 504 NZ LYS A 35 12.304 0.531 2.419 1.00 3.38 N ATOM 0 H LYS A 35 6.857 0.249 1.727 1.00 0.61 H new ATOM 0 HA LYS A 35 7.956 0.495 -0.851 1.00 0.58 H new ATOM 0 HB2 LYS A 35 8.172 -1.435 1.413 1.00 0.74 H new ATOM 0 HB3 LYS A 35 8.692 -2.003 -0.162 1.00 0.74 H new ATOM 0 HG2 LYS A 35 10.649 -1.145 0.864 1.00 1.06 H new ATOM 0 HG3 LYS A 35 10.181 0.067 -0.312 1.00 1.06 H new ATOM 0 HD2 LYS A 35 9.110 1.399 1.522 1.00 1.34 H new ATOM 0 HD3 LYS A 35 9.647 0.202 2.683 1.00 1.34 H new ATOM 0 HE2 LYS A 35 11.546 1.760 0.878 1.00 1.71 H new ATOM 0 HE3 LYS A 35 11.112 2.273 2.497 1.00 1.71 H new ATOM 0 HZ1 LYS A 35 13.191 1.071 2.485 1.00 3.38 H new ATOM 0 HZ2 LYS A 35 12.025 0.205 3.367 1.00 3.38 H new ATOM 0 HZ3 LYS A 35 12.445 -0.291 1.798 1.00 3.38 H new ATOM 518 N ALA A 36 5.761 -2.018 -0.573 1.00 0.39 N ATOM 519 CA ALA A 36 4.878 -2.883 -1.369 1.00 0.35 C ATOM 520 C ALA A 36 3.816 -2.100 -2.178 1.00 0.33 C ATOM 521 O ALA A 36 3.452 -2.507 -3.285 1.00 0.32 O ATOM 522 CB ALA A 36 4.231 -3.905 -0.429 1.00 0.39 C ATOM 0 H ALA A 36 5.721 -2.188 0.432 1.00 0.39 H new ATOM 0 HA ALA A 36 5.482 -3.391 -2.121 1.00 0.35 H new ATOM 0 HB1 ALA A 36 3.571 -4.558 -1.000 1.00 0.39 H new ATOM 0 HB2 ALA A 36 5.007 -4.502 0.049 1.00 0.39 H new ATOM 0 HB3 ALA A 36 3.654 -3.383 0.334 1.00 0.39 H new ATOM 528 N ARG A 37 3.349 -0.956 -1.658 1.00 0.41 N ATOM 529 CA ARG A 37 2.368 -0.060 -2.285 1.00 0.48 C ATOM 530 C ARG A 37 2.947 0.641 -3.506 1.00 0.46 C ATOM 531 O ARG A 37 2.385 0.515 -4.588 1.00 0.47 O ATOM 532 CB ARG A 37 1.826 0.973 -1.277 1.00 0.67 C ATOM 533 CG ARG A 37 0.504 1.608 -1.746 1.00 0.88 C ATOM 534 CD ARG A 37 0.317 3.024 -1.194 1.00 1.09 C ATOM 535 NE ARG A 37 1.066 4.006 -1.995 1.00 1.81 N ATOM 536 CZ ARG A 37 0.609 4.615 -3.107 1.00 2.48 C ATOM 537 NH1 ARG A 37 -0.642 4.427 -3.554 1.00 3.07 N ATOM 538 NH2 ARG A 37 1.425 5.430 -3.788 1.00 3.54 N ATOM 0 H ARG A 37 3.659 -0.615 -0.748 1.00 0.41 H new ATOM 0 HA ARG A 37 1.537 -0.681 -2.617 1.00 0.48 H new ATOM 0 HB2 ARG A 37 1.672 0.490 -0.312 1.00 0.67 H new ATOM 0 HB3 ARG A 37 2.570 1.756 -1.127 1.00 0.67 H new ATOM 0 HG2 ARG A 37 0.483 1.638 -2.835 1.00 0.88 H new ATOM 0 HG3 ARG A 37 -0.331 0.983 -1.429 1.00 0.88 H new ATOM 0 HD2 ARG A 37 -0.742 3.281 -1.194 1.00 1.09 H new ATOM 0 HD3 ARG A 37 0.654 3.062 -0.158 1.00 1.09 H new ATOM 0 HE ARG A 37 2.007 4.245 -1.683 1.00 1.81 H new ATOM 0 HH11 ARG A 37 -1.277 3.809 -3.049 1.00 3.07 H new ATOM 0 HH12 ARG A 37 -0.958 4.902 -4.399 1.00 3.07 H new ATOM 0 HH21 ARG A 37 2.380 5.583 -3.463 1.00 3.54 H new ATOM 0 HH22 ARG A 37 1.092 5.897 -4.631 1.00 3.54 H new ATOM 552 N ASP A 38 4.083 1.326 -3.370 1.00 0.54 N ATOM 553 CA ASP A 38 4.720 2.024 -4.489 1.00 0.70 C ATOM 554 C ASP A 38 5.203 1.027 -5.557 1.00 0.59 C ATOM 555 O ASP A 38 5.109 1.328 -6.750 1.00 0.62 O ATOM 556 CB ASP A 38 5.866 2.908 -3.972 1.00 1.04 C ATOM 557 CG ASP A 38 5.414 4.273 -3.433 1.00 2.01 C ATOM 558 OD1 ASP A 38 4.308 4.395 -2.856 1.00 3.50 O ATOM 559 OD2 ASP A 38 6.179 5.259 -3.584 1.00 2.32 O ATOM 0 H ASP A 38 4.586 1.413 -2.487 1.00 0.54 H new ATOM 0 HA ASP A 38 3.985 2.671 -4.967 1.00 0.70 H new ATOM 0 HB2 ASP A 38 6.393 2.374 -3.181 1.00 1.04 H new ATOM 0 HB3 ASP A 38 6.580 3.067 -4.780 1.00 1.04 H new ATOM 564 N ALA A 39 5.619 -0.182 -5.153 1.00 0.55 N ATOM 565 CA ALA A 39 5.906 -1.297 -6.058 1.00 0.56 C ATOM 566 C ALA A 39 4.659 -1.790 -6.822 1.00 0.47 C ATOM 567 O ALA A 39 4.741 -1.989 -8.036 1.00 0.58 O ATOM 568 CB ALA A 39 6.550 -2.427 -5.249 1.00 0.62 C ATOM 0 H ALA A 39 5.767 -0.413 -4.171 1.00 0.55 H new ATOM 0 HA ALA A 39 6.595 -0.948 -6.827 1.00 0.56 H new ATOM 0 HB1 ALA A 39 6.771 -3.266 -5.908 1.00 0.62 H new ATOM 0 HB2 ALA A 39 7.474 -2.069 -4.796 1.00 0.62 H new ATOM 0 HB3 ALA A 39 5.864 -2.751 -4.466 1.00 0.62 H new ATOM 574 N CYS A 40 3.497 -1.921 -6.166 1.00 0.34 N ATOM 575 CA CYS A 40 2.233 -2.269 -6.833 1.00 0.29 C ATOM 576 C CYS A 40 1.766 -1.146 -7.777 1.00 0.27 C ATOM 577 O CYS A 40 1.345 -1.409 -8.903 1.00 0.31 O ATOM 578 CB CYS A 40 1.166 -2.613 -5.779 1.00 0.29 C ATOM 579 SG CYS A 40 -0.310 -3.470 -6.416 1.00 0.45 S ATOM 0 H CYS A 40 3.406 -1.789 -5.159 1.00 0.34 H new ATOM 0 HA CYS A 40 2.396 -3.149 -7.455 1.00 0.29 H new ATOM 0 HB2 CYS A 40 1.625 -3.236 -5.012 1.00 0.29 H new ATOM 0 HB3 CYS A 40 0.849 -1.691 -5.293 1.00 0.29 H new ATOM 584 N ILE A 41 1.908 0.122 -7.375 1.00 0.30 N ATOM 585 CA ILE A 41 1.617 1.274 -8.240 1.00 0.42 C ATOM 586 C ILE A 41 2.572 1.313 -9.457 1.00 0.54 C ATOM 587 O ILE A 41 2.125 1.674 -10.546 1.00 0.63 O ATOM 588 CB ILE A 41 1.547 2.579 -7.406 1.00 0.58 C ATOM 589 CG1 ILE A 41 0.148 2.814 -6.782 1.00 0.65 C ATOM 590 CG2 ILE A 41 1.815 3.839 -8.247 1.00 0.82 C ATOM 591 CD1 ILE A 41 -0.456 1.696 -5.927 1.00 0.62 C ATOM 0 H ILE A 41 2.228 0.380 -6.441 1.00 0.30 H new ATOM 0 HA ILE A 41 0.625 1.167 -8.678 1.00 0.42 H new ATOM 0 HB ILE A 41 2.312 2.435 -6.643 1.00 0.58 H new ATOM 0 HG12 ILE A 41 0.204 3.712 -6.166 1.00 0.65 H new ATOM 0 HG13 ILE A 41 -0.548 3.027 -7.594 1.00 0.65 H new ATOM 0 HG21 ILE A 41 1.753 4.721 -7.610 1.00 0.82 H new ATOM 0 HG22 ILE A 41 2.811 3.778 -8.687 1.00 0.82 H new ATOM 0 HG23 ILE A 41 1.072 3.911 -9.041 1.00 0.82 H new ATOM 0 HD11 ILE A 41 -1.435 2.006 -5.561 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.564 0.794 -6.530 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.200 1.490 -5.081 1.00 0.62 H new ATOM 603 N ILE A 42 3.826 0.847 -9.333 1.00 0.59 N ATOM 604 CA ILE A 42 4.700 0.603 -10.509 1.00 0.76 C ATOM 605 C ILE A 42 4.211 -0.568 -11.385 1.00 0.78 C ATOM 606 O ILE A 42 4.199 -0.453 -12.615 1.00 0.94 O ATOM 607 CB ILE A 42 6.178 0.420 -10.072 1.00 0.85 C ATOM 608 CG1 ILE A 42 6.785 1.808 -9.777 1.00 0.99 C ATOM 609 CG2 ILE A 42 7.042 -0.316 -11.121 1.00 1.04 C ATOM 610 CD1 ILE A 42 8.201 1.746 -9.196 1.00 1.70 C ATOM 0 H ILE A 42 4.262 0.630 -8.437 1.00 0.59 H new ATOM 0 HA ILE A 42 4.642 1.491 -11.138 1.00 0.76 H new ATOM 0 HB ILE A 42 6.178 -0.207 -9.180 1.00 0.85 H new ATOM 0 HG12 ILE A 42 6.804 2.390 -10.698 1.00 0.99 H new ATOM 0 HG13 ILE A 42 6.137 2.338 -9.078 1.00 0.99 H new ATOM 0 HG21 ILE A 42 8.063 -0.409 -10.751 1.00 1.04 H new ATOM 0 HG22 ILE A 42 6.629 -1.309 -11.301 1.00 1.04 H new ATOM 0 HG23 ILE A 42 7.044 0.250 -12.052 1.00 1.04 H new ATOM 0 HD11 ILE A 42 8.564 2.757 -9.014 1.00 1.70 H new ATOM 0 HD12 ILE A 42 8.185 1.191 -8.258 1.00 1.70 H new ATOM 0 HD13 ILE A 42 8.863 1.245 -9.903 1.00 1.70 H new ATOM 622 N GLU A 43 3.831 -1.700 -10.784 1.00 0.69 N ATOM 623 CA GLU A 43 3.497 -2.941 -11.505 1.00 0.80 C ATOM 624 C GLU A 43 2.093 -2.966 -12.133 1.00 0.84 C ATOM 625 O GLU A 43 1.875 -3.707 -13.096 1.00 1.27 O ATOM 626 CB GLU A 43 3.632 -4.148 -10.558 1.00 0.90 C ATOM 627 CG GLU A 43 5.083 -4.585 -10.313 1.00 1.35 C ATOM 628 CD GLU A 43 5.131 -6.004 -9.734 1.00 2.17 C ATOM 629 OE1 GLU A 43 4.785 -6.953 -10.481 1.00 2.66 O ATOM 630 OE2 GLU A 43 5.481 -6.191 -8.541 1.00 3.28 O ATOM 0 H GLU A 43 3.744 -1.785 -9.771 1.00 0.69 H new ATOM 0 HA GLU A 43 4.207 -2.991 -12.331 1.00 0.80 H new ATOM 0 HB2 GLU A 43 3.171 -3.901 -9.602 1.00 0.90 H new ATOM 0 HB3 GLU A 43 3.075 -4.988 -10.973 1.00 0.90 H new ATOM 0 HG2 GLU A 43 5.642 -4.549 -11.248 1.00 1.35 H new ATOM 0 HG3 GLU A 43 5.566 -3.890 -9.626 1.00 1.35 H new ATOM 637 N LYS A 44 1.135 -2.218 -11.569 1.00 0.55 N ATOM 638 CA LYS A 44 -0.292 -2.246 -11.945 1.00 0.63 C ATOM 639 C LYS A 44 -0.975 -0.864 -11.922 1.00 0.60 C ATOM 640 O LYS A 44 -1.830 -0.593 -12.771 1.00 0.80 O ATOM 641 CB LYS A 44 -1.075 -3.222 -11.034 1.00 0.77 C ATOM 642 CG LYS A 44 -0.342 -4.458 -10.472 1.00 1.11 C ATOM 643 CD LYS A 44 -1.317 -5.331 -9.663 1.00 1.20 C ATOM 644 CE LYS A 44 -0.599 -6.442 -8.886 1.00 1.88 C ATOM 645 NZ LYS A 44 -1.564 -7.258 -8.106 1.00 2.56 N ATOM 0 H LYS A 44 1.333 -1.557 -10.818 1.00 0.55 H new ATOM 0 HA LYS A 44 -0.314 -2.589 -12.979 1.00 0.63 H new ATOM 0 HB2 LYS A 44 -1.457 -2.651 -10.188 1.00 0.77 H new ATOM 0 HB3 LYS A 44 -1.940 -3.577 -11.595 1.00 0.77 H new ATOM 0 HG2 LYS A 44 0.086 -5.039 -11.289 1.00 1.11 H new ATOM 0 HG3 LYS A 44 0.486 -4.142 -9.838 1.00 1.11 H new ATOM 0 HD2 LYS A 44 -1.870 -4.702 -8.965 1.00 1.20 H new ATOM 0 HD3 LYS A 44 -2.047 -5.777 -10.338 1.00 1.20 H new ATOM 0 HE2 LYS A 44 -0.054 -7.082 -9.580 1.00 1.88 H new ATOM 0 HE3 LYS A 44 0.137 -6.002 -8.213 1.00 1.88 H new ATOM 0 HZ1 LYS A 44 -1.052 -8.002 -7.590 1.00 2.56 H new ATOM 0 HZ2 LYS A 44 -2.065 -6.649 -7.428 1.00 2.56 H new ATOM 0 HZ3 LYS A 44 -2.251 -7.695 -8.753 1.00 2.56 H new ATOM 659 N GLY A 45 -0.611 0.004 -10.973 1.00 0.56 N ATOM 660 CA GLY A 45 -1.252 1.311 -10.725 1.00 0.68 C ATOM 661 C GLY A 45 -2.353 1.273 -9.649 1.00 0.74 C ATOM 662 O GLY A 45 -2.868 0.207 -9.321 1.00 0.80 O ATOM 0 H GLY A 45 0.161 -0.184 -10.333 1.00 0.56 H new ATOM 0 HA2 GLY A 45 -0.488 2.028 -10.424 1.00 0.68 H new ATOM 0 HA3 GLY A 45 -1.682 1.676 -11.658 1.00 0.68 H new ATOM 666 N GLU A 46 -2.725 2.434 -9.090 1.00 0.92 N ATOM 667 CA GLU A 46 -3.716 2.554 -7.998 1.00 1.07 C ATOM 668 C GLU A 46 -5.039 1.842 -8.321 1.00 1.00 C ATOM 669 O GLU A 46 -5.597 1.123 -7.489 1.00 1.27 O ATOM 670 CB GLU A 46 -4.073 4.029 -7.702 1.00 1.34 C ATOM 671 CG GLU A 46 -2.960 4.854 -7.060 1.00 1.62 C ATOM 672 CD GLU A 46 -3.349 6.340 -6.978 1.00 2.09 C ATOM 673 OE1 GLU A 46 -3.975 6.780 -5.976 1.00 3.16 O ATOM 674 OE2 GLU A 46 -2.994 7.104 -7.907 1.00 2.59 O ATOM 0 H GLU A 46 -2.343 3.333 -9.385 1.00 0.92 H new ATOM 0 HA GLU A 46 -3.236 2.088 -7.137 1.00 1.07 H new ATOM 0 HB2 GLU A 46 -4.366 4.509 -8.636 1.00 1.34 H new ATOM 0 HB3 GLU A 46 -4.943 4.050 -7.046 1.00 1.34 H new ATOM 0 HG2 GLU A 46 -2.752 4.474 -6.060 1.00 1.62 H new ATOM 0 HG3 GLU A 46 -2.043 4.746 -7.639 1.00 1.62 H new ATOM 681 N GLU A 47 -5.506 2.014 -9.559 1.00 0.81 N ATOM 682 CA GLU A 47 -6.724 1.419 -10.137 1.00 0.87 C ATOM 683 C GLU A 47 -6.740 -0.126 -10.153 1.00 0.90 C ATOM 684 O GLU A 47 -7.790 -0.732 -10.373 1.00 1.52 O ATOM 685 CB GLU A 47 -6.927 2.029 -11.538 1.00 1.04 C ATOM 686 CG GLU A 47 -5.790 1.743 -12.539 1.00 1.90 C ATOM 687 CD GLU A 47 -5.751 2.798 -13.656 1.00 2.77 C ATOM 688 OE1 GLU A 47 -6.430 2.644 -14.698 1.00 3.23 O ATOM 689 OE2 GLU A 47 -5.032 3.814 -13.494 1.00 3.83 O ATOM 0 H GLU A 47 -5.018 2.608 -10.230 1.00 0.81 H new ATOM 0 HA GLU A 47 -7.565 1.665 -9.489 1.00 0.87 H new ATOM 0 HB2 GLU A 47 -7.861 1.649 -11.952 1.00 1.04 H new ATOM 0 HB3 GLU A 47 -7.039 3.108 -11.436 1.00 1.04 H new ATOM 0 HG2 GLU A 47 -4.835 1.731 -12.014 1.00 1.90 H new ATOM 0 HG3 GLU A 47 -5.927 0.753 -12.975 1.00 1.90 H new ATOM 696 N HIS A 48 -5.605 -0.767 -9.863 1.00 0.69 N ATOM 697 CA HIS A 48 -5.404 -2.218 -9.854 1.00 0.72 C ATOM 698 C HIS A 48 -4.831 -2.767 -8.522 1.00 0.63 C ATOM 699 O HIS A 48 -4.558 -3.968 -8.429 1.00 0.78 O ATOM 700 CB HIS A 48 -4.479 -2.542 -11.034 1.00 0.86 C ATOM 701 CG HIS A 48 -5.051 -2.304 -12.411 1.00 1.14 C ATOM 702 ND1 HIS A 48 -4.396 -1.681 -13.447 1.00 1.77 N ATOM 703 CD2 HIS A 48 -6.255 -2.737 -12.900 1.00 1.65 C ATOM 704 CE1 HIS A 48 -5.180 -1.730 -14.535 1.00 1.78 C ATOM 705 NE2 HIS A 48 -6.332 -2.367 -14.252 1.00 1.69 N ATOM 0 H HIS A 48 -4.756 -0.260 -9.615 1.00 0.69 H new ATOM 0 HA HIS A 48 -6.372 -2.710 -9.951 1.00 0.72 H new ATOM 0 HB2 HIS A 48 -3.571 -1.947 -10.932 1.00 0.86 H new ATOM 0 HB3 HIS A 48 -4.184 -3.589 -10.961 1.00 0.86 H new ATOM 0 HD1 HIS A 48 -3.471 -1.254 -13.397 1.00 1.77 H new ATOM 0 HD2 HIS A 48 -7.012 -3.269 -12.343 1.00 1.65 H new ATOM 0 HE1 HIS A 48 -4.924 -1.318 -15.500 1.00 1.78 H new ATOM 713 N CYS A 49 -4.643 -1.914 -7.504 1.00 0.52 N ATOM 714 CA CYS A 49 -3.961 -2.211 -6.227 1.00 0.50 C ATOM 715 C CYS A 49 -4.827 -1.892 -4.986 1.00 0.49 C ATOM 716 O CYS A 49 -4.321 -1.407 -3.970 1.00 0.45 O ATOM 717 CB CYS A 49 -2.615 -1.468 -6.198 1.00 0.51 C ATOM 718 SG CYS A 49 -1.396 -2.051 -7.400 1.00 0.49 S ATOM 0 H CYS A 49 -4.977 -0.951 -7.547 1.00 0.52 H new ATOM 0 HA CYS A 49 -3.785 -3.285 -6.175 1.00 0.50 H new ATOM 0 HB2 CYS A 49 -2.798 -0.408 -6.373 1.00 0.51 H new ATOM 0 HB3 CYS A 49 -2.189 -1.557 -5.199 1.00 0.51 H new ATOM 723 N GLY A 50 -6.146 -2.096 -5.070 1.00 0.58 N ATOM 724 CA GLY A 50 -7.104 -1.624 -4.064 1.00 0.55 C ATOM 725 C GLY A 50 -6.891 -2.180 -2.651 1.00 0.39 C ATOM 726 O GLY A 50 -6.937 -1.417 -1.682 1.00 0.44 O ATOM 0 H GLY A 50 -6.582 -2.597 -5.844 1.00 0.58 H new ATOM 0 HA2 GLY A 50 -7.055 -0.536 -4.021 1.00 0.55 H new ATOM 0 HA3 GLY A 50 -8.110 -1.885 -4.392 1.00 0.55 H new ATOM 730 N HIS A 51 -6.619 -3.480 -2.526 1.00 0.43 N ATOM 731 CA HIS A 51 -6.379 -4.133 -1.238 1.00 0.48 C ATOM 732 C HIS A 51 -5.044 -3.686 -0.618 1.00 0.44 C ATOM 733 O HIS A 51 -4.990 -3.459 0.587 1.00 0.59 O ATOM 734 CB HIS A 51 -6.473 -5.654 -1.433 1.00 0.72 C ATOM 735 CG HIS A 51 -6.375 -6.488 -0.178 1.00 2.07 C ATOM 736 ND1 HIS A 51 -7.043 -6.291 1.010 1.00 3.24 N ATOM 737 CD2 HIS A 51 -5.697 -7.671 -0.057 1.00 3.47 C ATOM 738 CE1 HIS A 51 -6.774 -7.324 1.823 1.00 4.60 C ATOM 739 NE2 HIS A 51 -5.963 -8.206 1.211 1.00 4.84 N ATOM 0 H HIS A 51 -6.559 -4.114 -3.322 1.00 0.43 H new ATOM 0 HA HIS A 51 -7.143 -3.832 -0.521 1.00 0.48 H new ATOM 0 HB2 HIS A 51 -7.420 -5.880 -1.923 1.00 0.72 H new ATOM 0 HB3 HIS A 51 -5.680 -5.963 -2.114 1.00 0.72 H new ATOM 0 HD2 HIS A 51 -5.065 -8.117 -0.811 1.00 3.47 H new ATOM 0 HE1 HIS A 51 -7.155 -7.432 2.828 1.00 4.60 H new ATOM 0 HE2 HIS A 51 -5.613 -9.085 1.592 1.00 4.84 H new ATOM 747 N LEU A 52 -4.003 -3.443 -1.427 1.00 0.47 N ATOM 748 CA LEU A 52 -2.727 -2.889 -0.958 1.00 0.50 C ATOM 749 C LEU A 52 -2.894 -1.447 -0.435 1.00 0.46 C ATOM 750 O LEU A 52 -2.393 -1.109 0.636 1.00 0.47 O ATOM 751 CB LEU A 52 -1.692 -2.966 -2.104 1.00 0.69 C ATOM 752 CG LEU A 52 -0.224 -3.178 -1.678 1.00 0.57 C ATOM 753 CD1 LEU A 52 0.229 -2.228 -0.571 1.00 0.81 C ATOM 754 CD2 LEU A 52 0.030 -4.607 -1.202 1.00 1.10 C ATOM 0 H LEU A 52 -4.024 -3.627 -2.430 1.00 0.47 H new ATOM 0 HA LEU A 52 -2.368 -3.481 -0.116 1.00 0.50 H new ATOM 0 HB2 LEU A 52 -1.977 -3.780 -2.770 1.00 0.69 H new ATOM 0 HB3 LEU A 52 -1.752 -2.045 -2.683 1.00 0.69 H new ATOM 0 HG LEU A 52 0.354 -2.969 -2.578 1.00 0.57 H new ATOM 0 HD11 LEU A 52 1.270 -2.432 -0.320 1.00 0.81 H new ATOM 0 HD12 LEU A 52 0.133 -1.198 -0.914 1.00 0.81 H new ATOM 0 HD13 LEU A 52 -0.393 -2.376 0.312 1.00 0.81 H new ATOM 0 HD21 LEU A 52 1.075 -4.713 -0.912 1.00 1.10 H new ATOM 0 HD22 LEU A 52 -0.608 -4.824 -0.346 1.00 1.10 H new ATOM 0 HD23 LEU A 52 -0.195 -5.305 -2.009 1.00 1.10 H new ATOM 766 N ILE A 53 -3.641 -0.600 -1.152 1.00 0.50 N ATOM 767 CA ILE A 53 -3.972 0.773 -0.719 1.00 0.62 C ATOM 768 C ILE A 53 -4.720 0.752 0.621 1.00 0.60 C ATOM 769 O ILE A 53 -4.382 1.504 1.546 1.00 0.73 O ATOM 770 CB ILE A 53 -4.794 1.471 -1.825 1.00 0.73 C ATOM 771 CG1 ILE A 53 -3.872 1.761 -3.028 1.00 0.86 C ATOM 772 CG2 ILE A 53 -5.463 2.779 -1.360 1.00 0.91 C ATOM 773 CD1 ILE A 53 -4.670 2.063 -4.292 1.00 0.90 C ATOM 0 H ILE A 53 -4.039 -0.845 -2.058 1.00 0.50 H new ATOM 0 HA ILE A 53 -3.054 1.340 -0.562 1.00 0.62 H new ATOM 0 HB ILE A 53 -5.601 0.792 -2.101 1.00 0.73 H new ATOM 0 HG12 ILE A 53 -3.226 2.607 -2.795 1.00 0.86 H new ATOM 0 HG13 ILE A 53 -3.223 0.903 -3.204 1.00 0.86 H new ATOM 0 HG21 ILE A 53 -6.023 3.215 -2.187 1.00 0.91 H new ATOM 0 HG22 ILE A 53 -6.142 2.567 -0.534 1.00 0.91 H new ATOM 0 HG23 ILE A 53 -4.698 3.482 -1.030 1.00 0.91 H new ATOM 0 HD11 ILE A 53 -3.985 2.262 -5.116 1.00 0.90 H new ATOM 0 HD12 ILE A 53 -5.297 1.206 -4.540 1.00 0.90 H new ATOM 0 HD13 ILE A 53 -5.299 2.937 -4.125 1.00 0.90 H new ATOM 785 N GLU A 54 -5.712 -0.132 0.738 1.00 0.56 N ATOM 786 CA GLU A 54 -6.496 -0.283 1.966 1.00 0.75 C ATOM 787 C GLU A 54 -5.649 -0.833 3.134 1.00 0.66 C ATOM 788 O GLU A 54 -5.723 -0.312 4.245 1.00 0.74 O ATOM 789 CB GLU A 54 -7.770 -1.097 1.686 1.00 1.04 C ATOM 790 CG GLU A 54 -8.708 -1.091 2.904 1.00 1.38 C ATOM 791 CD GLU A 54 -10.161 -1.440 2.558 1.00 2.23 C ATOM 792 OE1 GLU A 54 -10.418 -2.346 1.731 1.00 2.17 O ATOM 793 OE2 GLU A 54 -11.082 -0.859 3.184 1.00 3.59 O ATOM 0 H GLU A 54 -5.994 -0.762 -0.013 1.00 0.56 H new ATOM 0 HA GLU A 54 -6.818 0.704 2.299 1.00 0.75 H new ATOM 0 HB2 GLU A 54 -8.288 -0.682 0.822 1.00 1.04 H new ATOM 0 HB3 GLU A 54 -7.502 -2.123 1.434 1.00 1.04 H new ATOM 0 HG2 GLU A 54 -8.337 -1.803 3.642 1.00 1.38 H new ATOM 0 HG3 GLU A 54 -8.680 -0.106 3.369 1.00 1.38 H new ATOM 800 N ALA A 55 -4.765 -1.797 2.872 1.00 0.56 N ATOM 801 CA ALA A 55 -3.826 -2.347 3.852 1.00 0.55 C ATOM 802 C ALA A 55 -2.792 -1.311 4.319 1.00 0.49 C ATOM 803 O ALA A 55 -2.481 -1.258 5.509 1.00 0.53 O ATOM 804 CB ALA A 55 -3.112 -3.568 3.259 1.00 0.62 C ATOM 0 H ALA A 55 -4.680 -2.227 1.951 1.00 0.56 H new ATOM 0 HA ALA A 55 -4.405 -2.642 4.727 1.00 0.55 H new ATOM 0 HB1 ALA A 55 -2.415 -3.973 3.992 1.00 0.62 H new ATOM 0 HB2 ALA A 55 -3.848 -4.329 2.999 1.00 0.62 H new ATOM 0 HB3 ALA A 55 -2.565 -3.271 2.364 1.00 0.62 H new ATOM 810 N HIS A 56 -2.290 -0.468 3.412 1.00 0.54 N ATOM 811 CA HIS A 56 -1.390 0.643 3.727 1.00 0.66 C ATOM 812 C HIS A 56 -2.073 1.645 4.671 1.00 0.67 C ATOM 813 O HIS A 56 -1.544 1.909 5.753 1.00 0.69 O ATOM 814 CB HIS A 56 -0.908 1.275 2.407 1.00 0.75 C ATOM 815 CG HIS A 56 -0.138 2.568 2.543 1.00 0.99 C ATOM 816 ND1 HIS A 56 -0.639 3.828 2.309 1.00 1.29 N ATOM 817 CD2 HIS A 56 1.188 2.719 2.844 1.00 1.82 C ATOM 818 CE1 HIS A 56 0.353 4.716 2.475 1.00 2.06 C ATOM 819 NE2 HIS A 56 1.502 4.084 2.782 1.00 2.44 N ATOM 0 H HIS A 56 -2.503 -0.541 2.417 1.00 0.54 H new ATOM 0 HA HIS A 56 -0.512 0.286 4.265 1.00 0.66 H new ATOM 0 HB2 HIS A 56 -0.279 0.552 1.888 1.00 0.75 H new ATOM 0 HB3 HIS A 56 -1.776 1.455 1.773 1.00 0.75 H new ATOM 0 HD1 HIS A 56 -1.601 4.049 2.053 1.00 1.29 H new ATOM 0 HD2 HIS A 56 1.876 1.923 3.088 1.00 1.82 H new ATOM 0 HE1 HIS A 56 0.245 5.786 2.376 1.00 2.06 H new ATOM 827 N LYS A 57 -3.286 2.128 4.346 1.00 0.73 N ATOM 828 CA LYS A 57 -3.977 3.094 5.227 1.00 0.87 C ATOM 829 C LYS A 57 -4.407 2.500 6.572 1.00 0.81 C ATOM 830 O LYS A 57 -4.307 3.171 7.597 1.00 0.89 O ATOM 831 CB LYS A 57 -5.128 3.797 4.494 1.00 1.05 C ATOM 832 CG LYS A 57 -6.360 2.925 4.220 1.00 1.05 C ATOM 833 CD LYS A 57 -7.444 3.753 3.521 1.00 1.50 C ATOM 834 CE LYS A 57 -8.754 2.975 3.384 1.00 1.85 C ATOM 835 NZ LYS A 57 -9.762 3.766 2.649 1.00 1.89 N ATOM 0 H LYS A 57 -3.800 1.875 3.502 1.00 0.73 H new ATOM 0 HA LYS A 57 -3.241 3.856 5.482 1.00 0.87 H new ATOM 0 HB2 LYS A 57 -5.438 4.661 5.082 1.00 1.05 H new ATOM 0 HB3 LYS A 57 -4.753 4.177 3.543 1.00 1.05 H new ATOM 0 HG2 LYS A 57 -6.082 2.075 3.597 1.00 1.05 H new ATOM 0 HG3 LYS A 57 -6.746 2.522 5.156 1.00 1.05 H new ATOM 0 HD2 LYS A 57 -7.622 4.668 4.085 1.00 1.50 H new ATOM 0 HD3 LYS A 57 -7.093 4.051 2.533 1.00 1.50 H new ATOM 0 HE2 LYS A 57 -8.571 2.036 2.862 1.00 1.85 H new ATOM 0 HE3 LYS A 57 -9.136 2.721 4.373 1.00 1.85 H new ATOM 0 HZ1 LYS A 57 -10.642 3.218 2.568 1.00 1.89 H new ATOM 0 HZ2 LYS A 57 -9.951 4.651 3.162 1.00 1.89 H new ATOM 0 HZ3 LYS A 57 -9.404 3.987 1.698 1.00 1.89 H new ATOM 849 N GLU A 58 -4.831 1.237 6.593 1.00 0.73 N ATOM 850 CA GLU A 58 -5.188 0.520 7.830 1.00 0.76 C ATOM 851 C GLU A 58 -3.960 0.160 8.687 1.00 0.64 C ATOM 852 O GLU A 58 -4.043 0.179 9.919 1.00 0.70 O ATOM 853 CB GLU A 58 -6.029 -0.725 7.506 1.00 0.96 C ATOM 854 CG GLU A 58 -7.442 -0.332 7.040 1.00 1.23 C ATOM 855 CD GLU A 58 -8.352 -1.525 6.727 1.00 1.56 C ATOM 856 OE1 GLU A 58 -7.890 -2.692 6.640 1.00 1.86 O ATOM 857 OE2 GLU A 58 -9.584 -1.300 6.629 1.00 2.74 O ATOM 0 H GLU A 58 -4.939 0.673 5.750 1.00 0.73 H new ATOM 0 HA GLU A 58 -5.789 1.200 8.433 1.00 0.76 H new ATOM 0 HB2 GLU A 58 -5.536 -1.309 6.729 1.00 0.96 H new ATOM 0 HB3 GLU A 58 -6.097 -1.361 8.388 1.00 0.96 H new ATOM 0 HG2 GLU A 58 -7.912 0.277 7.813 1.00 1.23 H new ATOM 0 HG3 GLU A 58 -7.359 0.291 6.150 1.00 1.23 H new ATOM 864 N SER A 59 -2.795 -0.068 8.073 1.00 0.58 N ATOM 865 CA SER A 59 -1.527 -0.210 8.796 1.00 0.64 C ATOM 866 C SER A 59 -1.111 1.122 9.421 1.00 0.72 C ATOM 867 O SER A 59 -0.791 1.166 10.605 1.00 0.83 O ATOM 868 CB SER A 59 -0.437 -0.756 7.870 1.00 0.79 C ATOM 869 OG SER A 59 0.694 -1.147 8.623 1.00 1.34 O ATOM 0 H SER A 59 -2.704 -0.159 7.061 1.00 0.58 H new ATOM 0 HA SER A 59 -1.667 -0.927 9.605 1.00 0.64 H new ATOM 0 HB2 SER A 59 -0.820 -1.607 7.308 1.00 0.79 H new ATOM 0 HB3 SER A 59 -0.153 0.005 7.143 1.00 0.79 H new ATOM 0 HG SER A 59 1.405 -0.481 8.515 1.00 1.34 H new ATOM 875 N MET A 60 -1.228 2.244 8.702 1.00 0.79 N ATOM 876 CA MET A 60 -1.002 3.567 9.308 1.00 0.95 C ATOM 877 C MET A 60 -2.068 3.941 10.358 1.00 0.99 C ATOM 878 O MET A 60 -1.754 4.674 11.299 1.00 1.13 O ATOM 879 CB MET A 60 -0.846 4.657 8.241 1.00 1.07 C ATOM 880 CG MET A 60 0.280 4.427 7.224 1.00 1.69 C ATOM 881 SD MET A 60 1.822 3.682 7.833 1.00 1.72 S ATOM 882 CE MET A 60 2.610 3.349 6.234 1.00 2.23 C ATOM 0 H MET A 60 -1.474 2.267 7.712 1.00 0.79 H new ATOM 0 HA MET A 60 -0.059 3.497 9.850 1.00 0.95 H new ATOM 0 HB2 MET A 60 -1.788 4.749 7.700 1.00 1.07 H new ATOM 0 HB3 MET A 60 -0.671 5.609 8.742 1.00 1.07 H new ATOM 0 HG2 MET A 60 -0.110 3.791 6.429 1.00 1.69 H new ATOM 0 HG3 MET A 60 0.526 5.388 6.772 1.00 1.69 H new ATOM 0 HE1 MET A 60 3.583 2.885 6.397 1.00 2.23 H new ATOM 0 HE2 MET A 60 1.980 2.677 5.651 1.00 2.23 H new ATOM 0 HE3 MET A 60 2.741 4.285 5.691 1.00 2.23 H new ATOM 892 N ARG A 61 -3.290 3.384 10.285 1.00 0.92 N ATOM 893 CA ARG A 61 -4.278 3.435 11.387 1.00 1.03 C ATOM 894 C ARG A 61 -3.804 2.658 12.616 1.00 1.03 C ATOM 895 O ARG A 61 -3.974 3.139 13.733 1.00 1.19 O ATOM 896 CB ARG A 61 -5.629 2.888 10.904 1.00 1.01 C ATOM 897 CG ARG A 61 -6.787 3.366 11.786 1.00 1.21 C ATOM 898 CD ARG A 61 -8.107 2.728 11.339 1.00 1.85 C ATOM 899 NE ARG A 61 -9.249 3.606 11.627 1.00 2.97 N ATOM 900 CZ ARG A 61 -10.473 3.493 11.079 1.00 4.40 C ATOM 901 NH1 ARG A 61 -10.787 2.480 10.257 1.00 5.21 N ATOM 902 NH2 ARG A 61 -11.400 4.418 11.361 1.00 5.80 N ATOM 0 H ARG A 61 -3.624 2.884 9.461 1.00 0.92 H new ATOM 0 HA ARG A 61 -4.391 4.478 11.683 1.00 1.03 H new ATOM 0 HB2 ARG A 61 -5.802 3.204 9.875 1.00 1.01 H new ATOM 0 HB3 ARG A 61 -5.600 1.798 10.902 1.00 1.01 H new ATOM 0 HG2 ARG A 61 -6.588 3.110 12.827 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -6.866 4.452 11.734 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -8.068 2.517 10.270 1.00 1.85 H new ATOM 0 HD3 ARG A 61 -8.242 1.773 11.847 1.00 1.85 H new ATOM 0 HE ARG A 61 -9.103 4.362 12.296 1.00 2.97 H new ATOM 0 HH11 ARG A 61 -10.090 1.770 10.033 1.00 5.21 H new ATOM 0 HH12 ARG A 61 -11.723 2.420 9.856 1.00 5.21 H new ATOM 0 HH21 ARG A 61 -11.173 5.194 11.983 1.00 5.80 H new ATOM 0 HH22 ARG A 61 -12.332 4.346 10.954 1.00 5.80 H new ATOM 916 N ALA A 62 -3.111 1.535 12.419 1.00 0.93 N ATOM 917 CA ALA A 62 -2.424 0.823 13.499 1.00 1.03 C ATOM 918 C ALA A 62 -1.207 1.577 14.086 1.00 1.22 C ATOM 919 O ALA A 62 -0.775 1.242 15.196 1.00 1.37 O ATOM 920 CB ALA A 62 -2.088 -0.607 13.054 1.00 1.03 C ATOM 0 H ALA A 62 -3.010 1.093 11.505 1.00 0.93 H new ATOM 0 HA ALA A 62 -3.118 0.769 14.338 1.00 1.03 H new ATOM 0 HB1 ALA A 62 -1.577 -1.129 13.863 1.00 1.03 H new ATOM 0 HB2 ALA A 62 -3.008 -1.136 12.804 1.00 1.03 H new ATOM 0 HB3 ALA A 62 -1.440 -0.573 12.178 1.00 1.03 H new ATOM 926 N LEU A 63 -0.695 2.630 13.421 1.00 1.27 N ATOM 927 CA LEU A 63 0.240 3.595 14.039 1.00 1.46 C ATOM 928 C LEU A 63 -0.479 4.840 14.604 1.00 1.61 C ATOM 929 O LEU A 63 0.122 5.639 15.330 1.00 1.81 O ATOM 930 CB LEU A 63 1.354 3.997 13.051 1.00 1.56 C ATOM 931 CG LEU A 63 2.445 2.960 12.719 1.00 1.63 C ATOM 932 CD1 LEU A 63 3.016 2.273 13.959 1.00 1.97 C ATOM 933 CD2 LEU A 63 1.980 1.870 11.762 1.00 1.50 C ATOM 0 H LEU A 63 -0.915 2.837 12.447 1.00 1.27 H new ATOM 0 HA LEU A 63 0.700 3.088 14.887 1.00 1.46 H new ATOM 0 HB2 LEU A 63 0.878 4.291 12.115 1.00 1.56 H new ATOM 0 HB3 LEU A 63 1.848 4.883 13.449 1.00 1.56 H new ATOM 0 HG LEU A 63 3.219 3.556 12.236 1.00 1.63 H new ATOM 0 HD11 LEU A 63 3.779 1.555 13.658 1.00 1.97 H new ATOM 0 HD12 LEU A 63 3.460 3.020 14.617 1.00 1.97 H new ATOM 0 HD13 LEU A 63 2.217 1.753 14.488 1.00 1.97 H new ATOM 0 HD21 LEU A 63 2.800 1.177 11.574 1.00 1.50 H new ATOM 0 HD22 LEU A 63 1.143 1.330 12.204 1.00 1.50 H new ATOM 0 HD23 LEU A 63 1.664 2.322 10.822 1.00 1.50 H new ATOM 945 N GLY A 64 -1.763 4.994 14.285 1.00 1.59 N ATOM 946 CA GLY A 64 -2.645 6.078 14.703 1.00 1.77 C ATOM 947 C GLY A 64 -2.355 7.439 14.059 1.00 1.99 C ATOM 948 O GLY A 64 -2.718 8.467 14.636 1.00 2.30 O ATOM 0 H GLY A 64 -2.244 4.320 13.689 1.00 1.59 H new ATOM 0 HA2 GLY A 64 -3.673 5.797 14.475 1.00 1.77 H new ATOM 0 HA3 GLY A 64 -2.577 6.184 15.786 1.00 1.77 H new ATOM 952 N PHE A 65 -1.704 7.466 12.890 1.00 1.94 N ATOM 953 CA PHE A 65 -1.399 8.699 12.138 1.00 2.15 C ATOM 954 C PHE A 65 -2.085 8.785 10.766 1.00 2.01 C ATOM 955 O PHE A 65 -1.577 9.419 9.840 1.00 2.20 O ATOM 956 CB PHE A 65 0.111 8.991 12.137 1.00 2.37 C ATOM 957 CG PHE A 65 1.093 7.955 11.592 1.00 2.31 C ATOM 958 CD1 PHE A 65 1.065 7.528 10.246 1.00 3.36 C ATOM 959 CD2 PHE A 65 2.145 7.514 12.421 1.00 2.84 C ATOM 960 CE1 PHE A 65 2.065 6.676 9.749 1.00 3.53 C ATOM 961 CE2 PHE A 65 3.143 6.658 11.919 1.00 2.76 C ATOM 962 CZ PHE A 65 3.101 6.232 10.583 1.00 2.47 C ATOM 0 H PHE A 65 -1.367 6.621 12.429 1.00 1.94 H new ATOM 0 HA PHE A 65 -1.860 9.526 12.677 1.00 2.15 H new ATOM 0 HB2 PHE A 65 0.262 9.910 11.570 1.00 2.37 H new ATOM 0 HB3 PHE A 65 0.400 9.201 13.167 1.00 2.37 H new ATOM 0 HD1 PHE A 65 0.270 7.859 9.595 1.00 3.36 H new ATOM 0 HD2 PHE A 65 2.185 7.836 13.451 1.00 2.84 H new ATOM 0 HE1 PHE A 65 2.036 6.360 8.717 1.00 3.53 H new ATOM 0 HE2 PHE A 65 3.944 6.328 12.564 1.00 2.76 H new ATOM 0 HZ PHE A 65 3.861 5.567 10.200 1.00 2.47 H new ATOM 972 N LYS A 66 -3.247 8.135 10.615 1.00 1.78 N ATOM 973 CA LYS A 66 -4.008 8.097 9.357 1.00 1.64 C ATOM 974 C LYS A 66 -5.522 8.257 9.586 1.00 1.80 C ATOM 975 O LYS A 66 -5.953 9.354 9.954 1.00 2.38 O ATOM 976 CB LYS A 66 -3.521 6.886 8.527 1.00 1.52 C ATOM 977 CG LYS A 66 -4.089 6.764 7.094 1.00 1.54 C ATOM 978 CD LYS A 66 -3.945 8.050 6.258 1.00 1.70 C ATOM 979 CE LYS A 66 -4.538 7.904 4.851 1.00 2.09 C ATOM 980 NZ LYS A 66 -4.361 9.146 4.057 1.00 2.14 N ATOM 0 H LYS A 66 -3.691 7.614 11.372 1.00 1.78 H new ATOM 0 HA LYS A 66 -3.806 8.968 8.734 1.00 1.64 H new ATOM 0 HB2 LYS A 66 -2.434 6.931 8.461 1.00 1.52 H new ATOM 0 HB3 LYS A 66 -3.770 5.975 9.072 1.00 1.52 H new ATOM 0 HG2 LYS A 66 -3.581 5.948 6.580 1.00 1.54 H new ATOM 0 HG3 LYS A 66 -5.144 6.496 7.153 1.00 1.54 H new ATOM 0 HD2 LYS A 66 -4.440 8.873 6.774 1.00 1.70 H new ATOM 0 HD3 LYS A 66 -2.890 8.312 6.179 1.00 1.70 H new ATOM 0 HE2 LYS A 66 -4.059 7.071 4.337 1.00 2.09 H new ATOM 0 HE3 LYS A 66 -5.599 7.666 4.925 1.00 2.09 H new ATOM 0 HZ1 LYS A 66 -4.772 9.015 3.111 1.00 2.14 H new ATOM 0 HZ2 LYS A 66 -4.839 9.935 4.536 1.00 2.14 H new ATOM 0 HZ3 LYS A 66 -3.347 9.359 3.967 1.00 2.14 H new ATOM 994 N ILE A 67 -6.325 7.222 9.322 1.00 2.07 N ATOM 995 CA ILE A 67 -7.807 7.253 9.293 1.00 2.23 C ATOM 996 C ILE A 67 -8.464 7.111 10.667 1.00 2.46 C ATOM 997 O ILE A 67 -7.775 6.834 11.675 1.00 3.08 O ATOM 998 CB ILE A 67 -8.366 6.249 8.253 1.00 2.29 C ATOM 999 CG1 ILE A 67 -7.677 4.871 8.331 1.00 2.15 C ATOM 1000 CG2 ILE A 67 -8.246 6.858 6.847 1.00 2.56 C ATOM 1001 CD1 ILE A 67 -8.404 3.747 7.586 1.00 2.20 C ATOM 1002 OXT ILE A 67 -9.695 7.321 10.746 1.00 2.92 O ATOM 0 H ILE A 67 -5.953 6.296 9.112 1.00 2.07 H new ATOM 0 HA ILE A 67 -8.083 8.256 8.968 1.00 2.23 H new ATOM 0 HB ILE A 67 -9.416 6.070 8.482 1.00 2.29 H new ATOM 0 HG12 ILE A 67 -6.668 4.961 7.929 1.00 2.15 H new ATOM 0 HG13 ILE A 67 -7.578 4.589 9.379 1.00 2.15 H new ATOM 0 HG21 ILE A 67 -8.638 6.155 6.112 1.00 2.56 H new ATOM 0 HG22 ILE A 67 -8.816 7.786 6.802 1.00 2.56 H new ATOM 0 HG23 ILE A 67 -7.198 7.065 6.628 1.00 2.56 H new ATOM 0 HD11 ILE A 67 -7.846 2.817 7.697 1.00 2.20 H new ATOM 0 HD12 ILE A 67 -9.404 3.622 8.002 1.00 2.20 H new ATOM 0 HD13 ILE A 67 -8.480 4.001 6.529 1.00 2.20 H new TER 1014 ILE A 67