USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=13 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 179:sc= 0.897 USER MOD Set 1.2: A 33 THR OG1 : rot -53:sc= 0.909 USER MOD Set 1.3: A 56 HIS : no HD1:sc= -0.0629 K(o=2.5,f=1.8) USER MOD Set 1.4: A 59 SER OG : rot 160:sc= 0.826 USER MOD Set 1.5: A 60 MET CE :methyl 166:sc= -0.039 (180deg=-0.302) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0553 (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 98:sc= 1.19 USER MOD Single : A 12 ASN : amide:sc= -1.02 X(o=-1,f=-0.98) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.729 K(o=0.73,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0.936) 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+ 167:sc=-0.00887 (180deg=-0.158) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= -0.353 X(o=-0.35,f=0) 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 34.391 23.982 54.584 1.00 86.41 N ATOM 2 CA GLY A 1 35.166 23.186 53.621 1.00 85.40 C ATOM 3 C GLY A 1 36.637 23.134 53.984 1.00 85.75 C ATOM 4 O GLY A 1 37.139 24.028 54.667 1.00 86.72 O ATOM 0 H1 GLY A 1 33.729 23.362 55.093 1.00 86.41 H new ATOM 0 H2 GLY A 1 35.038 24.431 55.264 1.00 86.41 H new ATOM 0 H3 GLY A 1 33.857 24.717 54.077 1.00 86.41 H new ATOM 0 HA2 GLY A 1 34.766 22.173 53.582 1.00 85.40 H new ATOM 0 HA3 GLY A 1 35.053 23.612 52.624 1.00 85.40 H new ATOM 10 N SER A 2 37.333 22.092 53.522 1.00 85.01 N ATOM 11 CA SER A 2 38.753 21.823 53.812 1.00 85.26 C ATOM 12 C SER A 2 39.729 22.455 52.809 1.00 84.61 C ATOM 13 O SER A 2 39.368 22.745 51.666 1.00 83.51 O ATOM 14 CB SER A 2 39.000 20.310 53.928 1.00 84.74 C ATOM 15 OG SER A 2 38.544 19.632 52.768 1.00 83.55 O ATOM 0 H SER A 2 36.915 21.387 52.916 1.00 85.01 H new ATOM 0 HA SER A 2 38.959 22.304 54.768 1.00 85.26 H new ATOM 0 HB2 SER A 2 40.064 20.121 54.070 1.00 84.74 H new ATOM 0 HB3 SER A 2 38.487 19.920 54.807 1.00 84.74 H new ATOM 0 HG SER A 2 38.713 18.671 52.863 1.00 83.55 H new ATOM 21 N PHE A 3 40.980 22.661 53.239 1.00 85.33 N ATOM 22 CA PHE A 3 42.092 23.229 52.461 1.00 84.95 C ATOM 23 C PHE A 3 42.315 22.507 51.119 1.00 83.19 C ATOM 24 O PHE A 3 42.317 21.273 51.072 1.00 82.70 O ATOM 25 CB PHE A 3 43.357 23.160 53.336 1.00 86.49 C ATOM 26 CG PHE A 3 44.629 23.728 52.728 1.00 86.98 C ATOM 27 CD1 PHE A 3 45.440 22.933 51.893 1.00 86.60 C ATOM 28 CD2 PHE A 3 45.037 25.039 53.040 1.00 87.91 C ATOM 29 CE1 PHE A 3 46.642 23.447 51.378 1.00 87.14 C ATOM 30 CE2 PHE A 3 46.243 25.551 52.528 1.00 88.45 C ATOM 31 CZ PHE A 3 47.048 24.754 51.696 1.00 88.07 C ATOM 0 H PHE A 3 41.261 22.424 54.190 1.00 85.33 H new ATOM 0 HA PHE A 3 41.851 24.260 52.202 1.00 84.95 H new ATOM 0 HB2 PHE A 3 43.158 23.689 54.268 1.00 86.49 H new ATOM 0 HB3 PHE A 3 43.538 22.117 53.594 1.00 86.49 H new ATOM 0 HD1 PHE A 3 45.137 21.926 51.648 1.00 86.60 H new ATOM 0 HD2 PHE A 3 44.420 25.656 53.677 1.00 87.91 H new ATOM 0 HE1 PHE A 3 47.257 22.835 50.735 1.00 87.14 H new ATOM 0 HE2 PHE A 3 46.550 26.557 52.774 1.00 88.45 H new ATOM 0 HZ PHE A 3 47.975 25.145 51.303 1.00 88.07 H new ATOM 41 N THR A 4 42.541 23.276 50.047 1.00 82.33 N ATOM 42 CA THR A 4 42.721 22.800 48.660 1.00 80.64 C ATOM 43 C THR A 4 43.792 23.608 47.915 1.00 80.37 C ATOM 44 O THR A 4 43.803 24.844 47.956 1.00 80.83 O ATOM 45 CB THR A 4 41.400 22.855 47.862 1.00 79.24 C ATOM 46 OG1 THR A 4 40.647 24.014 48.168 1.00 79.53 O ATOM 47 CG2 THR A 4 40.502 21.657 48.169 1.00 78.83 C ATOM 0 H THR A 4 42.607 24.291 50.120 1.00 82.33 H new ATOM 0 HA THR A 4 43.049 21.763 48.734 1.00 80.64 H new ATOM 0 HB THR A 4 41.697 22.856 46.813 1.00 79.24 H new ATOM 0 HG1 THR A 4 39.820 24.015 47.643 1.00 79.53 H new ATOM 0 HG21 THR A 4 39.583 21.733 47.588 1.00 78.83 H new ATOM 0 HG22 THR A 4 41.022 20.736 47.907 1.00 78.83 H new ATOM 0 HG23 THR A 4 40.260 21.647 49.232 1.00 78.83 H new ATOM 55 N MET A 5 44.699 22.923 47.210 1.00 79.67 N ATOM 56 CA MET A 5 45.849 23.529 46.520 1.00 79.50 C ATOM 57 C MET A 5 45.528 23.976 45.072 1.00 77.61 C ATOM 58 O MET A 5 44.696 23.342 44.407 1.00 76.15 O ATOM 59 CB MET A 5 47.036 22.551 46.520 1.00 79.87 C ATOM 60 CG MET A 5 47.540 22.213 47.927 1.00 81.54 C ATOM 61 SD MET A 5 48.885 20.995 47.948 1.00 82.02 S ATOM 62 CE MET A 5 49.116 20.802 49.735 1.00 83.37 C ATOM 0 H MET A 5 44.655 21.910 47.099 1.00 79.67 H new ATOM 0 HA MET A 5 46.107 24.432 47.074 1.00 79.50 H new ATOM 0 HB2 MET A 5 46.740 21.631 46.016 1.00 79.87 H new ATOM 0 HB3 MET A 5 47.854 22.982 45.942 1.00 79.87 H new ATOM 0 HG2 MET A 5 47.883 23.128 48.410 1.00 81.54 H new ATOM 0 HG3 MET A 5 46.708 21.832 48.520 1.00 81.54 H new ATOM 0 HE1 MET A 5 49.913 20.082 49.923 1.00 83.37 H new ATOM 0 HE2 MET A 5 49.385 21.763 50.173 1.00 83.37 H new ATOM 0 HE3 MET A 5 48.190 20.444 50.185 1.00 83.37 H new ATOM 72 N PRO A 6 46.188 25.033 44.557 1.00 77.64 N ATOM 73 CA PRO A 6 46.156 25.437 43.148 1.00 76.01 C ATOM 74 C PRO A 6 47.245 24.740 42.307 1.00 75.19 C ATOM 75 O PRO A 6 48.181 24.136 42.838 1.00 76.03 O ATOM 76 CB PRO A 6 46.377 26.954 43.191 1.00 76.69 C ATOM 77 CG PRO A 6 47.376 27.108 44.336 1.00 78.75 C ATOM 78 CD PRO A 6 46.952 26.017 45.322 1.00 79.33 C ATOM 0 HA PRO A 6 45.218 25.155 42.670 1.00 76.01 H new ATOM 0 HB2 PRO A 6 46.776 27.333 42.250 1.00 76.69 H new ATOM 0 HB3 PRO A 6 45.450 27.494 43.385 1.00 76.69 H new ATOM 0 HG2 PRO A 6 48.402 26.967 43.996 1.00 78.75 H new ATOM 0 HG3 PRO A 6 47.323 28.099 44.786 1.00 78.75 H new ATOM 0 HD2 PRO A 6 47.823 25.555 45.786 1.00 79.33 H new ATOM 0 HD3 PRO A 6 46.347 26.436 46.126 1.00 79.33 H new ATOM 86 N GLY A 7 47.147 24.845 40.978 1.00 73.59 N ATOM 87 CA GLY A 7 48.233 24.587 40.018 1.00 72.85 C ATOM 88 C GLY A 7 48.505 23.116 39.676 1.00 72.31 C ATOM 89 O GLY A 7 48.820 22.809 38.522 1.00 71.24 O ATOM 0 H GLY A 7 46.278 25.122 40.521 1.00 73.59 H new ATOM 0 HA2 GLY A 7 48.004 25.116 39.093 1.00 72.85 H new ATOM 0 HA3 GLY A 7 49.151 25.021 40.415 1.00 72.85 H new ATOM 93 N LEU A 8 48.301 22.187 40.615 1.00 73.01 N ATOM 94 CA LEU A 8 48.466 20.732 40.436 1.00 72.68 C ATOM 95 C LEU A 8 47.326 20.049 39.640 1.00 70.77 C ATOM 96 O LEU A 8 47.118 18.834 39.718 1.00 70.59 O ATOM 97 CB LEU A 8 48.804 20.072 41.789 1.00 74.42 C ATOM 98 CG LEU A 8 47.630 19.788 42.743 1.00 74.79 C ATOM 99 CD1 LEU A 8 48.168 19.153 44.026 1.00 76.25 C ATOM 100 CD2 LEU A 8 46.815 21.021 43.134 1.00 75.01 C ATOM 0 H LEU A 8 48.005 22.432 41.560 1.00 73.01 H new ATOM 0 HA LEU A 8 49.320 20.572 39.778 1.00 72.68 H new ATOM 0 HB2 LEU A 8 49.312 19.129 41.588 1.00 74.42 H new ATOM 0 HB3 LEU A 8 49.516 20.713 42.310 1.00 74.42 H new ATOM 0 HG LEU A 8 46.960 19.125 42.196 1.00 74.79 H new ATOM 0 HD11 LEU A 8 47.341 18.950 44.706 1.00 76.25 H new ATOM 0 HD12 LEU A 8 48.677 18.220 43.784 1.00 76.25 H new ATOM 0 HD13 LEU A 8 48.870 19.836 44.503 1.00 76.25 H new ATOM 0 HD21 LEU A 8 46.010 20.726 43.807 1.00 75.01 H new ATOM 0 HD22 LEU A 8 47.462 21.741 43.635 1.00 75.01 H new ATOM 0 HD23 LEU A 8 46.391 21.476 42.239 1.00 75.01 H new ATOM 112 N VAL A 9 46.594 20.834 38.847 1.00 69.39 N ATOM 113 CA VAL A 9 45.477 20.444 37.990 1.00 67.48 C ATOM 114 C VAL A 9 45.529 21.252 36.694 1.00 66.43 C ATOM 115 O VAL A 9 45.612 22.486 36.694 1.00 66.59 O ATOM 116 CB VAL A 9 44.099 20.603 38.670 1.00 66.88 C ATOM 117 CG1 VAL A 9 43.794 19.400 39.568 1.00 66.99 C ATOM 118 CG2 VAL A 9 43.944 21.876 39.516 1.00 67.81 C ATOM 0 H VAL A 9 46.783 21.834 38.784 1.00 69.39 H new ATOM 0 HA VAL A 9 45.588 19.380 37.779 1.00 67.48 H new ATOM 0 HB VAL A 9 43.395 20.674 37.841 1.00 66.88 H new ATOM 0 HG11 VAL A 9 42.819 19.534 40.036 1.00 66.99 H new ATOM 0 HG12 VAL A 9 43.787 18.490 38.968 1.00 66.99 H new ATOM 0 HG13 VAL A 9 44.559 19.319 40.340 1.00 66.99 H new ATOM 0 HG21 VAL A 9 42.946 21.903 39.954 1.00 67.81 H new ATOM 0 HG22 VAL A 9 44.690 21.877 40.311 1.00 67.81 H new ATOM 0 HG23 VAL A 9 44.086 22.753 38.884 1.00 67.81 H new ATOM 128 N ASP A 10 45.460 20.528 35.585 1.00 65.38 N ATOM 129 CA ASP A 10 45.294 21.053 34.229 1.00 64.08 C ATOM 130 C ASP A 10 44.262 20.226 33.455 1.00 62.01 C ATOM 131 O ASP A 10 44.390 19.007 33.342 1.00 61.37 O ATOM 132 CB ASP A 10 46.637 21.074 33.478 1.00 64.66 C ATOM 133 CG ASP A 10 46.464 21.543 32.032 1.00 63.90 C ATOM 134 OD1 ASP A 10 46.342 22.776 31.823 1.00 64.19 O ATOM 135 OD2 ASP A 10 46.376 20.692 31.113 1.00 63.07 O ATOM 0 H ASP A 10 45.521 19.510 35.603 1.00 65.38 H new ATOM 0 HA ASP A 10 44.932 22.078 34.306 1.00 64.08 H new ATOM 0 HB2 ASP A 10 47.334 21.734 33.995 1.00 64.66 H new ATOM 0 HB3 ASP A 10 47.076 20.076 33.488 1.00 64.66 H new ATOM 140 N SER A 11 43.298 20.925 32.857 1.00 61.04 N ATOM 141 CA SER A 11 42.292 20.415 31.916 1.00 59.10 C ATOM 142 C SER A 11 41.236 19.467 32.505 1.00 57.82 C ATOM 143 O SER A 11 41.522 18.600 33.336 1.00 58.17 O ATOM 144 CB SER A 11 42.958 19.827 30.664 1.00 58.85 C ATOM 145 OG SER A 11 43.848 20.773 30.093 1.00 59.55 O ATOM 0 H SER A 11 43.189 21.925 33.025 1.00 61.04 H new ATOM 0 HA SER A 11 41.711 21.294 31.635 1.00 59.10 H new ATOM 0 HB2 SER A 11 43.500 18.918 30.924 1.00 58.85 H new ATOM 0 HB3 SER A 11 42.197 19.547 29.936 1.00 58.85 H new ATOM 0 HG SER A 11 44.762 20.582 30.389 1.00 59.55 H new ATOM 151 N ASN A 12 39.993 19.624 32.047 1.00 56.39 N ATOM 152 CA ASN A 12 38.841 18.819 32.468 1.00 55.10 C ATOM 153 C ASN A 12 38.877 17.404 31.826 1.00 53.83 C ATOM 154 O ASN A 12 39.358 17.278 30.691 1.00 53.35 O ATOM 155 CB ASN A 12 37.576 19.619 32.096 1.00 54.37 C ATOM 156 CG ASN A 12 36.308 19.056 32.702 1.00 53.79 C ATOM 157 OD1 ASN A 12 35.639 18.218 32.123 1.00 52.70 O ATOM 158 ND2 ASN A 12 35.957 19.451 33.901 1.00 54.58 N ATOM 0 H ASN A 12 39.751 20.333 31.355 1.00 56.39 H new ATOM 0 HA ASN A 12 38.855 18.640 33.543 1.00 55.10 H new ATOM 0 HB2 ASN A 12 37.699 20.651 32.423 1.00 54.37 H new ATOM 0 HB3 ASN A 12 37.474 19.639 31.011 1.00 54.37 H new ATOM 0 HD21 ASN A 12 35.127 19.057 34.345 1.00 54.58 H new ATOM 0 HD22 ASN A 12 36.513 20.152 34.390 1.00 54.58 H new ATOM 165 N PRO A 13 38.398 16.333 32.496 1.00 53.35 N ATOM 166 CA PRO A 13 38.307 14.991 31.903 1.00 52.20 C ATOM 167 C PRO A 13 37.358 14.935 30.692 1.00 50.55 C ATOM 168 O PRO A 13 36.480 15.784 30.530 1.00 50.23 O ATOM 169 CB PRO A 13 37.849 14.063 33.033 1.00 52.31 C ATOM 170 CG PRO A 13 37.100 15.000 33.979 1.00 52.98 C ATOM 171 CD PRO A 13 37.903 16.294 33.868 1.00 53.98 C ATOM 0 HA PRO A 13 39.273 14.684 31.502 1.00 52.20 H new ATOM 0 HB2 PRO A 13 37.204 13.267 32.662 1.00 52.31 H new ATOM 0 HB3 PRO A 13 38.694 13.584 33.527 1.00 52.31 H new ATOM 0 HG2 PRO A 13 36.063 15.139 33.675 1.00 52.98 H new ATOM 0 HG3 PRO A 13 37.085 14.618 35.000 1.00 52.98 H new ATOM 0 HD2 PRO A 13 37.280 17.162 34.085 1.00 53.98 H new ATOM 0 HD3 PRO A 13 38.726 16.307 34.582 1.00 53.98 H new ATOM 179 N ALA A 14 37.529 13.917 29.841 1.00 49.56 N ATOM 180 CA ALA A 14 36.914 13.814 28.509 1.00 48.03 C ATOM 181 C ALA A 14 37.233 15.039 27.609 1.00 47.63 C ATOM 182 O ALA A 14 36.336 15.840 27.302 1.00 47.20 O ATOM 183 CB ALA A 14 35.420 13.481 28.645 1.00 47.21 C ATOM 0 H ALA A 14 38.118 13.115 30.066 1.00 49.56 H new ATOM 0 HA ALA A 14 37.366 12.981 27.971 1.00 48.03 H new ATOM 0 HB1 ALA A 14 34.972 13.407 27.654 1.00 47.21 H new ATOM 0 HB2 ALA A 14 35.305 12.531 29.167 1.00 47.21 H new ATOM 0 HB3 ALA A 14 34.922 14.269 29.210 1.00 47.21 H new ATOM 189 N PRO A 15 38.509 15.227 27.213 1.00 47.90 N ATOM 190 CA PRO A 15 38.964 16.373 26.418 1.00 47.77 C ATOM 191 C PRO A 15 38.374 16.385 24.990 1.00 46.18 C ATOM 192 O PRO A 15 37.992 15.324 24.483 1.00 45.17 O ATOM 193 CB PRO A 15 40.495 16.264 26.397 1.00 48.52 C ATOM 194 CG PRO A 15 40.742 14.763 26.522 1.00 48.47 C ATOM 195 CD PRO A 15 39.626 14.320 27.464 1.00 48.47 C ATOM 0 HA PRO A 15 38.625 17.311 26.858 1.00 47.77 H new ATOM 0 HB2 PRO A 15 40.914 16.665 25.474 1.00 48.52 H new ATOM 0 HB3 PRO A 15 40.949 16.816 27.220 1.00 48.52 H new ATOM 0 HG2 PRO A 15 40.681 14.260 25.557 1.00 48.47 H new ATOM 0 HG3 PRO A 15 41.729 14.547 26.932 1.00 48.47 H new ATOM 0 HD2 PRO A 15 39.340 13.286 27.272 1.00 48.47 H new ATOM 0 HD3 PRO A 15 39.948 14.374 28.504 1.00 48.47 H new ATOM 203 N PRO A 16 38.301 17.555 24.323 1.00 46.01 N ATOM 204 CA PRO A 16 37.647 17.707 23.021 1.00 44.63 C ATOM 205 C PRO A 16 38.380 16.970 21.886 1.00 43.81 C ATOM 206 O PRO A 16 39.584 17.154 21.670 1.00 44.42 O ATOM 207 CB PRO A 16 37.562 19.218 22.774 1.00 45.08 C ATOM 208 CG PRO A 16 38.712 19.788 23.604 1.00 46.69 C ATOM 209 CD PRO A 16 38.757 18.851 24.811 1.00 47.24 C ATOM 0 HA PRO A 16 36.658 17.248 23.032 1.00 44.63 H new ATOM 0 HB2 PRO A 16 37.675 19.458 21.717 1.00 45.08 H new ATOM 0 HB3 PRO A 16 36.601 19.622 23.092 1.00 45.08 H new ATOM 0 HG2 PRO A 16 39.652 19.781 23.051 1.00 46.69 H new ATOM 0 HG3 PRO A 16 38.524 20.820 23.900 1.00 46.69 H new ATOM 0 HD2 PRO A 16 39.767 18.783 25.216 1.00 47.24 H new ATOM 0 HD3 PRO A 16 38.115 19.215 25.613 1.00 47.24 H new ATOM 217 N GLU A 17 37.630 16.157 21.137 1.00 42.52 N ATOM 218 CA GLU A 17 38.105 15.344 20.006 1.00 41.69 C ATOM 219 C GLU A 17 36.978 15.087 18.979 1.00 40.00 C ATOM 220 O GLU A 17 35.806 15.389 19.231 1.00 39.57 O ATOM 221 CB GLU A 17 38.696 14.019 20.537 1.00 42.06 C ATOM 222 CG GLU A 17 37.615 12.982 20.872 1.00 41.10 C ATOM 223 CD GLU A 17 38.185 11.757 21.595 1.00 41.82 C ATOM 224 OE1 GLU A 17 38.633 11.874 22.760 1.00 42.84 O ATOM 225 OE2 GLU A 17 38.153 10.647 21.006 1.00 41.45 O ATOM 0 H GLU A 17 36.631 16.040 21.307 1.00 42.52 H new ATOM 0 HA GLU A 17 38.887 15.895 19.483 1.00 41.69 H new ATOM 0 HB2 GLU A 17 39.374 13.604 19.792 1.00 42.06 H new ATOM 0 HB3 GLU A 17 39.289 14.222 21.429 1.00 42.06 H new ATOM 0 HG2 GLU A 17 36.851 13.446 21.496 1.00 41.10 H new ATOM 0 HG3 GLU A 17 37.125 12.662 19.953 1.00 41.10 H new ATOM 232 N SER A 18 37.304 14.499 17.823 1.00 39.12 N ATOM 233 CA SER A 18 36.342 14.242 16.742 1.00 37.58 C ATOM 234 C SER A 18 35.256 13.201 17.055 1.00 36.04 C ATOM 235 O SER A 18 35.428 12.339 17.922 1.00 36.01 O ATOM 236 CB SER A 18 37.092 13.906 15.456 1.00 37.68 C ATOM 237 OG SER A 18 37.704 12.628 15.431 1.00 37.66 O ATOM 0 H SER A 18 38.250 14.185 17.608 1.00 39.12 H new ATOM 0 HA SER A 18 35.780 15.167 16.618 1.00 37.58 H new ATOM 0 HB2 SER A 18 36.396 13.974 14.620 1.00 37.68 H new ATOM 0 HB3 SER A 18 37.860 14.662 15.294 1.00 37.68 H new ATOM 0 HG SER A 18 38.158 12.499 14.572 1.00 37.66 H new ATOM 243 N GLN A 19 34.122 13.302 16.354 1.00 34.87 N ATOM 244 CA GLN A 19 32.887 12.540 16.592 1.00 33.42 C ATOM 245 C GLN A 19 32.330 11.936 15.282 1.00 31.58 C ATOM 246 O GLN A 19 32.509 12.504 14.202 1.00 31.50 O ATOM 247 CB GLN A 19 31.818 13.471 17.209 1.00 33.72 C ATOM 248 CG GLN A 19 32.239 14.338 18.414 1.00 35.01 C ATOM 249 CD GLN A 19 32.505 13.550 19.691 1.00 35.74 C ATOM 250 OE1 GLN A 19 31.633 12.876 20.233 1.00 35.20 O ATOM 251 NE2 GLN A 19 33.696 13.609 20.248 1.00 37.11 N ATOM 0 H GLN A 19 34.034 13.946 15.568 1.00 34.87 H new ATOM 0 HA GLN A 19 33.124 11.724 17.274 1.00 33.42 H new ATOM 0 HB2 GLN A 19 31.459 14.137 16.425 1.00 33.72 H new ATOM 0 HB3 GLN A 19 30.973 12.855 17.516 1.00 33.72 H new ATOM 0 HG2 GLN A 19 33.139 14.894 18.150 1.00 35.01 H new ATOM 0 HG3 GLN A 19 31.457 15.072 18.610 1.00 35.01 H new ATOM 0 HE21 GLN A 19 34.435 14.163 19.815 1.00 37.11 H new ATOM 0 HE22 GLN A 19 33.880 13.101 21.113 1.00 37.11 H new ATOM 260 N GLU A 20 31.593 10.826 15.371 1.00 30.21 N ATOM 261 CA GLU A 20 30.847 10.200 14.264 1.00 28.45 C ATOM 262 C GLU A 20 29.411 9.850 14.689 1.00 26.85 C ATOM 263 O GLU A 20 29.200 9.326 15.789 1.00 26.91 O ATOM 264 CB GLU A 20 31.592 8.936 13.794 1.00 28.33 C ATOM 265 CG GLU A 20 30.925 8.252 12.589 1.00 27.60 C ATOM 266 CD GLU A 20 31.648 6.956 12.225 1.00 27.55 C ATOM 267 OE1 GLU A 20 31.305 5.893 12.798 1.00 27.31 O ATOM 268 OE2 GLU A 20 32.561 6.989 11.364 1.00 27.97 O ATOM 0 H GLU A 20 31.492 10.315 16.248 1.00 30.21 H new ATOM 0 HA GLU A 20 30.783 10.911 13.440 1.00 28.45 H new ATOM 0 HB2 GLU A 20 32.616 9.202 13.531 1.00 28.33 H new ATOM 0 HB3 GLU A 20 31.649 8.227 14.620 1.00 28.33 H new ATOM 0 HG2 GLU A 20 29.881 8.038 12.820 1.00 27.60 H new ATOM 0 HG3 GLU A 20 30.930 8.928 11.734 1.00 27.60 H new ATOM 275 N LYS A 21 28.434 10.079 13.799 1.00 25.51 N ATOM 276 CA LYS A 21 27.002 9.787 14.001 1.00 23.86 C ATOM 277 C LYS A 21 26.493 8.726 13.004 1.00 22.11 C ATOM 278 O LYS A 21 26.985 8.638 11.875 1.00 22.11 O ATOM 279 CB LYS A 21 26.238 11.123 13.897 1.00 23.98 C ATOM 280 CG LYS A 21 24.857 11.137 14.573 1.00 23.25 C ATOM 281 CD LYS A 21 24.971 11.279 16.097 1.00 24.58 C ATOM 282 CE LYS A 21 23.580 11.261 16.736 1.00 24.28 C ATOM 283 NZ LYS A 21 23.656 11.460 18.202 1.00 25.56 N ATOM 0 H LYS A 21 28.624 10.488 12.884 1.00 25.51 H new ATOM 0 HA LYS A 21 26.834 9.352 14.986 1.00 23.86 H new ATOM 0 HB2 LYS A 21 26.850 11.909 14.339 1.00 23.98 H new ATOM 0 HB3 LYS A 21 26.112 11.371 12.843 1.00 23.98 H new ATOM 0 HG2 LYS A 21 24.265 11.961 14.174 1.00 23.25 H new ATOM 0 HG3 LYS A 21 24.325 10.217 14.332 1.00 23.25 H new ATOM 0 HD2 LYS A 21 25.575 10.467 16.501 1.00 24.58 H new ATOM 0 HD3 LYS A 21 25.481 12.210 16.346 1.00 24.58 H new ATOM 0 HE2 LYS A 21 22.964 12.043 16.293 1.00 24.28 H new ATOM 0 HE3 LYS A 21 23.092 10.311 16.521 1.00 24.28 H new ATOM 0 HZ1 LYS A 21 22.697 11.443 18.605 1.00 25.56 H new ATOM 0 HZ2 LYS A 21 24.224 10.699 18.627 1.00 25.56 H new ATOM 0 HZ3 LYS A 21 24.100 12.378 18.405 1.00 25.56 H new ATOM 297 N LYS A 22 25.507 7.910 13.402 1.00 20.78 N ATOM 298 CA LYS A 22 24.848 6.910 12.529 1.00 19.11 C ATOM 299 C LYS A 22 23.660 7.527 11.761 1.00 17.67 C ATOM 300 O LYS A 22 23.053 8.481 12.267 1.00 17.75 O ATOM 301 CB LYS A 22 24.360 5.704 13.360 1.00 18.67 C ATOM 302 CG LYS A 22 25.398 4.970 14.231 1.00 19.90 C ATOM 303 CD LYS A 22 26.517 4.211 13.501 1.00 20.88 C ATOM 304 CE LYS A 22 27.655 5.120 13.025 1.00 22.13 C ATOM 305 NZ LYS A 22 28.924 4.369 12.888 1.00 23.44 N ATOM 0 H LYS A 22 25.135 7.921 14.352 1.00 20.78 H new ATOM 0 HA LYS A 22 25.587 6.572 11.803 1.00 19.11 H new ATOM 0 HB2 LYS A 22 23.558 6.048 14.012 1.00 18.67 H new ATOM 0 HB3 LYS A 22 23.924 4.978 12.674 1.00 18.67 H new ATOM 0 HG2 LYS A 22 25.862 5.702 14.892 1.00 19.90 H new ATOM 0 HG3 LYS A 22 24.866 4.260 14.864 1.00 19.90 H new ATOM 0 HD2 LYS A 22 26.924 3.449 14.166 1.00 20.88 H new ATOM 0 HD3 LYS A 22 26.093 3.691 12.642 1.00 20.88 H new ATOM 0 HE2 LYS A 22 27.389 5.567 12.067 1.00 22.13 H new ATOM 0 HE3 LYS A 22 27.789 5.939 13.732 1.00 22.13 H new ATOM 0 HZ1 LYS A 22 29.722 5.036 12.867 1.00 23.44 H new ATOM 0 HZ2 LYS A 22 29.034 3.723 13.696 1.00 23.44 H new ATOM 0 HZ3 LYS A 22 28.909 3.819 12.005 1.00 23.44 H new ATOM 319 N PRO A 23 23.270 6.991 10.589 1.00 16.62 N ATOM 320 CA PRO A 23 22.017 7.367 9.926 1.00 15.40 C ATOM 321 C PRO A 23 20.790 6.947 10.761 1.00 14.01 C ATOM 322 O PRO A 23 20.767 5.840 11.316 1.00 13.65 O ATOM 323 CB PRO A 23 22.062 6.694 8.551 1.00 15.10 C ATOM 324 CG PRO A 23 22.983 5.489 8.760 1.00 15.65 C ATOM 325 CD PRO A 23 23.973 5.976 9.814 1.00 16.87 C ATOM 0 HA PRO A 23 21.919 8.447 9.819 1.00 15.40 H new ATOM 0 HB2 PRO A 23 21.069 6.386 8.225 1.00 15.10 H new ATOM 0 HB3 PRO A 23 22.453 7.368 7.789 1.00 15.10 H new ATOM 0 HG2 PRO A 23 22.429 4.615 9.103 1.00 15.65 H new ATOM 0 HG3 PRO A 23 23.487 5.204 7.837 1.00 15.65 H new ATOM 0 HD2 PRO A 23 24.299 5.154 10.452 1.00 16.87 H new ATOM 0 HD3 PRO A 23 24.866 6.391 9.348 1.00 16.87 H new ATOM 333 N LEU A 24 19.781 7.819 10.880 1.00 13.50 N ATOM 334 CA LEU A 24 18.741 7.707 11.920 1.00 12.47 C ATOM 335 C LEU A 24 17.432 7.023 11.481 1.00 10.97 C ATOM 336 O LEU A 24 17.006 7.125 10.325 1.00 11.00 O ATOM 337 CB LEU A 24 18.517 9.055 12.641 1.00 13.43 C ATOM 338 CG LEU A 24 17.457 10.006 12.050 1.00 13.41 C ATOM 339 CD1 LEU A 24 17.282 11.212 12.972 1.00 14.35 C ATOM 340 CD2 LEU A 24 17.825 10.527 10.662 1.00 14.04 C ATOM 0 H LEU A 24 19.659 8.621 10.262 1.00 13.50 H new ATOM 0 HA LEU A 24 19.144 7.004 12.649 1.00 12.47 H new ATOM 0 HB2 LEU A 24 18.241 8.843 13.674 1.00 13.43 H new ATOM 0 HB3 LEU A 24 19.469 9.586 12.667 1.00 13.43 H new ATOM 0 HG LEU A 24 16.538 9.426 11.962 1.00 13.41 H new ATOM 0 HD11 LEU A 24 16.533 11.884 12.554 1.00 14.35 H new ATOM 0 HD12 LEU A 24 16.957 10.874 13.956 1.00 14.35 H new ATOM 0 HD13 LEU A 24 18.231 11.740 13.065 1.00 14.35 H new ATOM 0 HD21 LEU A 24 17.039 11.190 10.302 1.00 14.04 H new ATOM 0 HD22 LEU A 24 18.766 11.075 10.717 1.00 14.04 H new ATOM 0 HD23 LEU A 24 17.934 9.688 9.975 1.00 14.04 H new ATOM 352 N LYS A 25 16.770 6.351 12.430 1.00 10.03 N ATOM 353 CA LYS A 25 15.511 5.604 12.246 1.00 8.78 C ATOM 354 C LYS A 25 14.312 6.320 12.906 1.00 7.98 C ATOM 355 O LYS A 25 14.498 6.954 13.949 1.00 8.34 O ATOM 356 CB LYS A 25 15.665 4.183 12.828 1.00 8.78 C ATOM 357 CG LYS A 25 16.861 3.395 12.264 1.00 9.87 C ATOM 358 CD LYS A 25 16.842 1.934 12.736 1.00 10.49 C ATOM 359 CE LYS A 25 18.073 1.194 12.203 1.00 11.32 C ATOM 360 NZ LYS A 25 18.032 -0.247 12.536 1.00 12.47 N ATOM 0 H LYS A 25 17.109 6.308 13.391 1.00 10.03 H new ATOM 0 HA LYS A 25 15.307 5.548 11.177 1.00 8.78 H new ATOM 0 HB2 LYS A 25 15.770 4.256 13.910 1.00 8.78 H new ATOM 0 HB3 LYS A 25 14.751 3.622 12.634 1.00 8.78 H new ATOM 0 HG2 LYS A 25 16.839 3.427 11.175 1.00 9.87 H new ATOM 0 HG3 LYS A 25 17.791 3.868 12.578 1.00 9.87 H new ATOM 0 HD2 LYS A 25 16.828 1.895 13.825 1.00 10.49 H new ATOM 0 HD3 LYS A 25 15.933 1.443 12.388 1.00 10.49 H new ATOM 0 HE2 LYS A 25 18.131 1.316 11.121 1.00 11.32 H new ATOM 0 HE3 LYS A 25 18.975 1.639 12.623 1.00 11.32 H new ATOM 0 HZ1 LYS A 25 18.881 -0.715 12.159 1.00 12.47 H new ATOM 0 HZ2 LYS A 25 18.002 -0.364 13.569 1.00 12.47 H new ATOM 0 HZ3 LYS A 25 17.184 -0.677 12.114 1.00 12.47 H new ATOM 374 N PRO A 26 13.081 6.216 12.364 1.00 7.39 N ATOM 375 CA PRO A 26 11.863 6.624 13.075 1.00 6.81 C ATOM 376 C PRO A 26 11.540 5.643 14.216 1.00 5.71 C ATOM 377 O PRO A 26 11.945 4.480 14.175 1.00 5.65 O ATOM 378 CB PRO A 26 10.767 6.643 12.007 1.00 7.24 C ATOM 379 CG PRO A 26 11.201 5.532 11.052 1.00 7.67 C ATOM 380 CD PRO A 26 12.731 5.619 11.080 1.00 7.85 C ATOM 0 HA PRO A 26 11.967 7.599 13.551 1.00 6.81 H new ATOM 0 HB2 PRO A 26 9.783 6.447 12.434 1.00 7.24 H new ATOM 0 HB3 PRO A 26 10.710 7.608 11.504 1.00 7.24 H new ATOM 0 HG2 PRO A 26 10.848 4.556 11.384 1.00 7.67 H new ATOM 0 HG3 PRO A 26 10.808 5.689 10.048 1.00 7.67 H new ATOM 0 HD2 PRO A 26 13.179 4.631 10.975 1.00 7.85 H new ATOM 0 HD3 PRO A 26 13.102 6.226 10.254 1.00 7.85 H new ATOM 388 N CYS A 27 10.785 6.076 15.231 1.00 5.57 N ATOM 389 CA CYS A 27 10.546 5.262 16.431 1.00 5.32 C ATOM 390 C CYS A 27 9.674 4.015 16.175 1.00 4.12 C ATOM 391 O CYS A 27 9.896 2.976 16.803 1.00 4.87 O ATOM 392 CB CYS A 27 9.926 6.148 17.518 1.00 6.80 C ATOM 393 SG CYS A 27 11.060 7.502 17.942 1.00 8.12 S ATOM 0 H CYS A 27 10.327 6.987 15.247 1.00 5.57 H new ATOM 0 HA CYS A 27 11.511 4.875 16.758 1.00 5.32 H new ATOM 0 HB2 CYS A 27 8.977 6.554 17.169 1.00 6.80 H new ATOM 0 HB3 CYS A 27 9.711 5.552 18.405 1.00 6.80 H new ATOM 0 HG CYS A 27 10.522 8.246 18.862 1.00 8.12 H new ATOM 399 N CYS A 28 8.694 4.099 15.266 1.00 2.97 N ATOM 400 CA CYS A 28 7.810 2.992 14.878 1.00 2.37 C ATOM 401 C CYS A 28 7.166 3.253 13.500 1.00 2.04 C ATOM 402 O CYS A 28 6.599 4.329 13.296 1.00 2.27 O ATOM 403 CB CYS A 28 6.729 2.846 15.961 1.00 3.36 C ATOM 404 SG CYS A 28 5.804 1.313 15.689 1.00 4.97 S ATOM 0 H CYS A 28 8.488 4.964 14.766 1.00 2.97 H new ATOM 0 HA CYS A 28 8.387 2.071 14.794 1.00 2.37 H new ATOM 0 HB2 CYS A 28 7.189 2.835 16.949 1.00 3.36 H new ATOM 0 HB3 CYS A 28 6.053 3.701 15.933 1.00 3.36 H new ATOM 0 HG CYS A 28 4.891 1.188 16.606 1.00 4.97 H new ATOM 410 N ALA A 29 7.236 2.304 12.560 1.00 1.89 N ATOM 411 CA ALA A 29 6.598 2.412 11.245 1.00 1.68 C ATOM 412 C ALA A 29 6.254 1.026 10.652 1.00 1.44 C ATOM 413 O ALA A 29 6.577 -0.012 11.244 1.00 1.60 O ATOM 414 CB ALA A 29 7.534 3.217 10.331 1.00 2.00 C ATOM 0 H ALA A 29 7.743 1.429 12.693 1.00 1.89 H new ATOM 0 HA ALA A 29 5.643 2.930 11.339 1.00 1.68 H new ATOM 0 HB1 ALA A 29 7.084 3.313 9.343 1.00 2.00 H new ATOM 0 HB2 ALA A 29 7.693 4.208 10.756 1.00 2.00 H new ATOM 0 HB3 ALA A 29 8.490 2.701 10.245 1.00 2.00 H new ATOM 420 N SER A 30 5.623 1.002 9.469 1.00 1.27 N ATOM 421 CA SER A 30 5.264 -0.228 8.737 1.00 1.14 C ATOM 422 C SER A 30 5.713 -0.210 7.258 1.00 1.10 C ATOM 423 O SER A 30 4.871 -0.349 6.356 1.00 1.27 O ATOM 424 CB SER A 30 3.763 -0.509 8.898 1.00 1.33 C ATOM 425 OG SER A 30 2.968 0.532 8.350 1.00 2.39 O ATOM 0 H SER A 30 5.341 1.853 8.982 1.00 1.27 H new ATOM 0 HA SER A 30 5.818 -1.055 9.181 1.00 1.14 H new ATOM 0 HB2 SER A 30 3.515 -1.451 8.409 1.00 1.33 H new ATOM 0 HB3 SER A 30 3.527 -0.628 9.956 1.00 1.33 H new ATOM 0 HG SER A 30 2.019 0.312 8.460 1.00 2.39 H new ATOM 431 N PRO A 31 7.027 -0.038 6.988 1.00 1.03 N ATOM 432 CA PRO A 31 7.588 0.170 5.648 1.00 1.10 C ATOM 433 C PRO A 31 7.253 -0.916 4.623 1.00 1.03 C ATOM 434 O PRO A 31 7.197 -0.591 3.438 1.00 1.04 O ATOM 435 CB PRO A 31 9.110 0.285 5.837 1.00 1.30 C ATOM 436 CG PRO A 31 9.369 -0.301 7.221 1.00 1.17 C ATOM 437 CD PRO A 31 8.095 0.058 7.972 1.00 1.02 C ATOM 0 HA PRO A 31 7.139 1.068 5.224 1.00 1.10 H new ATOM 0 HB2 PRO A 31 9.648 -0.266 5.066 1.00 1.30 H new ATOM 0 HB3 PRO A 31 9.440 1.322 5.777 1.00 1.30 H new ATOM 0 HG2 PRO A 31 9.528 -1.379 7.183 1.00 1.17 H new ATOM 0 HG3 PRO A 31 10.252 0.135 7.688 1.00 1.17 H new ATOM 0 HD2 PRO A 31 7.924 -0.624 8.805 1.00 1.02 H new ATOM 0 HD3 PRO A 31 8.155 1.063 8.390 1.00 1.02 H new ATOM 445 N GLU A 32 6.966 -2.164 5.024 1.00 1.02 N ATOM 446 CA GLU A 32 6.606 -3.217 4.059 1.00 1.04 C ATOM 447 C GLU A 32 5.370 -2.849 3.217 1.00 0.85 C ATOM 448 O GLU A 32 5.355 -3.083 2.006 1.00 0.77 O ATOM 449 CB GLU A 32 6.440 -4.597 4.733 1.00 1.27 C ATOM 450 CG GLU A 32 5.271 -4.726 5.722 1.00 2.91 C ATOM 451 CD GLU A 32 4.955 -6.196 6.036 1.00 3.86 C ATOM 452 OE1 GLU A 32 4.131 -6.799 5.305 1.00 4.96 O ATOM 453 OE2 GLU A 32 5.478 -6.756 7.028 1.00 4.24 O ATOM 0 H GLU A 32 6.975 -2.468 5.998 1.00 1.02 H new ATOM 0 HA GLU A 32 7.447 -3.293 3.370 1.00 1.04 H new ATOM 0 HB2 GLU A 32 6.315 -5.348 3.953 1.00 1.27 H new ATOM 0 HB3 GLU A 32 7.364 -4.836 5.260 1.00 1.27 H new ATOM 0 HG2 GLU A 32 5.515 -4.201 6.645 1.00 2.91 H new ATOM 0 HG3 GLU A 32 4.386 -4.244 5.305 1.00 2.91 H new ATOM 460 N THR A 33 4.376 -2.200 3.839 1.00 0.80 N ATOM 461 CA THR A 33 3.122 -1.789 3.185 1.00 0.75 C ATOM 462 C THR A 33 3.350 -0.603 2.251 1.00 0.66 C ATOM 463 O THR A 33 2.864 -0.595 1.124 1.00 0.62 O ATOM 464 CB THR A 33 2.023 -1.443 4.207 1.00 0.82 C ATOM 465 OG1 THR A 33 2.398 -0.355 5.027 1.00 0.80 O ATOM 466 CG2 THR A 33 1.671 -2.605 5.133 1.00 0.91 C ATOM 0 H THR A 33 4.419 -1.941 4.825 1.00 0.80 H new ATOM 0 HA THR A 33 2.783 -2.643 2.599 1.00 0.75 H new ATOM 0 HB THR A 33 1.154 -1.192 3.599 1.00 0.82 H new ATOM 0 HG1 THR A 33 3.271 -0.538 5.434 1.00 0.80 H new ATOM 0 HG21 THR A 33 0.891 -2.293 5.827 1.00 0.91 H new ATOM 0 HG22 THR A 33 1.314 -3.447 4.540 1.00 0.91 H new ATOM 0 HG23 THR A 33 2.557 -2.905 5.693 1.00 0.91 H new ATOM 474 N LYS A 34 4.166 0.365 2.688 1.00 0.72 N ATOM 475 CA LYS A 34 4.615 1.529 1.913 1.00 0.77 C ATOM 476 C LYS A 34 5.362 1.089 0.648 1.00 0.70 C ATOM 477 O LYS A 34 4.966 1.453 -0.459 1.00 0.71 O ATOM 478 CB LYS A 34 5.440 2.424 2.865 1.00 1.04 C ATOM 479 CG LYS A 34 6.427 3.360 2.160 1.00 1.03 C ATOM 480 CD LYS A 34 7.221 4.219 3.148 1.00 1.88 C ATOM 481 CE LYS A 34 8.250 5.047 2.372 1.00 2.00 C ATOM 482 NZ LYS A 34 9.244 5.661 3.276 1.00 3.55 N ATOM 0 H LYS A 34 4.548 0.358 3.634 1.00 0.72 H new ATOM 0 HA LYS A 34 3.776 2.116 1.539 1.00 0.77 H new ATOM 0 HB2 LYS A 34 4.755 3.024 3.464 1.00 1.04 H new ATOM 0 HB3 LYS A 34 5.993 1.786 3.555 1.00 1.04 H new ATOM 0 HG2 LYS A 34 7.118 2.769 1.559 1.00 1.03 H new ATOM 0 HG3 LYS A 34 5.882 4.009 1.474 1.00 1.03 H new ATOM 0 HD2 LYS A 34 6.549 4.875 3.701 1.00 1.88 H new ATOM 0 HD3 LYS A 34 7.722 3.586 3.880 1.00 1.88 H new ATOM 0 HE2 LYS A 34 8.759 4.411 1.648 1.00 2.00 H new ATOM 0 HE3 LYS A 34 7.740 5.827 1.807 1.00 2.00 H new ATOM 0 HZ1 LYS A 34 9.925 6.214 2.718 1.00 3.55 H new ATOM 0 HZ2 LYS A 34 8.760 6.287 3.951 1.00 3.55 H new ATOM 0 HZ3 LYS A 34 9.748 4.915 3.796 1.00 3.55 H new ATOM 496 N LYS A 35 6.390 0.242 0.795 1.00 0.66 N ATOM 497 CA LYS A 35 7.189 -0.278 -0.327 1.00 0.61 C ATOM 498 C LYS A 35 6.349 -1.111 -1.297 1.00 0.48 C ATOM 499 O LYS A 35 6.476 -0.930 -2.509 1.00 0.51 O ATOM 500 CB LYS A 35 8.386 -1.092 0.201 1.00 0.73 C ATOM 501 CG LYS A 35 9.711 -0.318 0.180 1.00 0.95 C ATOM 502 CD LYS A 35 9.766 0.902 1.108 1.00 1.08 C ATOM 503 CE LYS A 35 11.044 1.723 0.880 1.00 1.43 C ATOM 504 NZ LYS A 35 11.029 2.420 -0.432 1.00 2.42 N ATOM 0 H LYS A 35 6.694 -0.106 1.704 1.00 0.66 H new ATOM 0 HA LYS A 35 7.564 0.579 -0.887 1.00 0.61 H new ATOM 0 HB2 LYS A 35 8.177 -1.410 1.222 1.00 0.73 H new ATOM 0 HB3 LYS A 35 8.493 -1.996 -0.399 1.00 0.73 H new ATOM 0 HG2 LYS A 35 10.517 -1.000 0.453 1.00 0.95 H new ATOM 0 HG3 LYS A 35 9.905 0.012 -0.841 1.00 0.95 H new ATOM 0 HD2 LYS A 35 8.892 1.531 0.937 1.00 1.08 H new ATOM 0 HD3 LYS A 35 9.723 0.573 2.146 1.00 1.08 H new ATOM 0 HE2 LYS A 35 11.152 2.456 1.679 1.00 1.43 H new ATOM 0 HE3 LYS A 35 11.912 1.065 0.932 1.00 1.43 H new ATOM 0 HZ1 LYS A 35 11.790 3.128 -0.458 1.00 2.42 H new ATOM 0 HZ2 LYS A 35 11.174 1.728 -1.195 1.00 2.42 H new ATOM 0 HZ3 LYS A 35 10.112 2.893 -0.563 1.00 2.42 H new ATOM 518 N ALA A 36 5.454 -1.959 -0.785 1.00 0.44 N ATOM 519 CA ALA A 36 4.578 -2.764 -1.634 1.00 0.41 C ATOM 520 C ALA A 36 3.507 -1.926 -2.359 1.00 0.39 C ATOM 521 O ALA A 36 3.205 -2.233 -3.515 1.00 0.40 O ATOM 522 CB ALA A 36 3.975 -3.901 -0.810 1.00 0.52 C ATOM 0 H ALA A 36 5.318 -2.105 0.215 1.00 0.44 H new ATOM 0 HA ALA A 36 5.181 -3.195 -2.433 1.00 0.41 H new ATOM 0 HB1 ALA A 36 3.322 -4.502 -1.442 1.00 0.52 H new ATOM 0 HB2 ALA A 36 4.775 -4.528 -0.415 1.00 0.52 H new ATOM 0 HB3 ALA A 36 3.398 -3.485 0.016 1.00 0.52 H new ATOM 528 N ARG A 37 2.984 -0.850 -1.743 1.00 0.46 N ATOM 529 CA ARG A 37 2.077 0.113 -2.397 1.00 0.53 C ATOM 530 C ARG A 37 2.796 0.849 -3.523 1.00 0.54 C ATOM 531 O ARG A 37 2.326 0.814 -4.654 1.00 0.53 O ATOM 532 CB ARG A 37 1.481 1.096 -1.376 1.00 0.75 C ATOM 533 CG ARG A 37 0.297 1.862 -1.992 1.00 0.94 C ATOM 534 CD ARG A 37 -0.254 2.924 -1.037 1.00 1.14 C ATOM 535 NE ARG A 37 0.715 4.008 -0.810 1.00 1.78 N ATOM 536 CZ ARG A 37 0.895 5.081 -1.603 1.00 1.98 C ATOM 537 NH1 ARG A 37 0.130 5.296 -2.685 1.00 2.43 N ATOM 538 NH2 ARG A 37 1.864 5.957 -1.305 1.00 2.96 N ATOM 0 H ARG A 37 3.180 -0.622 -0.768 1.00 0.46 H new ATOM 0 HA ARG A 37 1.248 -0.444 -2.835 1.00 0.53 H new ATOM 0 HB2 ARG A 37 1.149 0.553 -0.491 1.00 0.75 H new ATOM 0 HB3 ARG A 37 2.247 1.800 -1.050 1.00 0.75 H new ATOM 0 HG2 ARG A 37 0.615 2.338 -2.920 1.00 0.94 H new ATOM 0 HG3 ARG A 37 -0.495 1.159 -2.250 1.00 0.94 H new ATOM 0 HD2 ARG A 37 -1.175 3.339 -1.447 1.00 1.14 H new ATOM 0 HD3 ARG A 37 -0.510 2.459 -0.085 1.00 1.14 H new ATOM 0 HE ARG A 37 1.302 3.940 0.021 1.00 1.78 H new ATOM 0 HH11 ARG A 37 -0.611 4.637 -2.925 1.00 2.43 H new ATOM 0 HH12 ARG A 37 0.290 6.118 -3.267 1.00 2.43 H new ATOM 0 HH21 ARG A 37 2.454 5.806 -0.486 1.00 2.96 H new ATOM 0 HH22 ARG A 37 2.012 6.775 -1.897 1.00 2.96 H new ATOM 552 N ASP A 38 3.946 1.458 -3.236 1.00 0.65 N ATOM 553 CA ASP A 38 4.713 2.227 -4.214 1.00 0.84 C ATOM 554 C ASP A 38 5.146 1.343 -5.390 1.00 0.81 C ATOM 555 O ASP A 38 4.994 1.757 -6.539 1.00 0.92 O ATOM 556 CB ASP A 38 5.913 2.925 -3.543 1.00 1.08 C ATOM 557 CG ASP A 38 5.514 4.146 -2.704 1.00 2.08 C ATOM 558 OD1 ASP A 38 4.752 5.007 -3.207 1.00 2.69 O ATOM 559 OD2 ASP A 38 5.972 4.278 -1.542 1.00 3.08 O ATOM 0 H ASP A 38 4.374 1.431 -2.311 1.00 0.65 H new ATOM 0 HA ASP A 38 4.069 3.008 -4.619 1.00 0.84 H new ATOM 0 HB2 ASP A 38 6.431 2.209 -2.906 1.00 1.08 H new ATOM 0 HB3 ASP A 38 6.620 3.237 -4.312 1.00 1.08 H new ATOM 564 N ALA A 39 5.571 0.101 -5.127 1.00 0.74 N ATOM 565 CA ALA A 39 5.869 -0.889 -6.162 1.00 0.81 C ATOM 566 C ALA A 39 4.625 -1.323 -6.957 1.00 0.75 C ATOM 567 O ALA A 39 4.696 -1.409 -8.180 1.00 0.91 O ATOM 568 CB ALA A 39 6.559 -2.092 -5.516 1.00 0.82 C ATOM 0 H ALA A 39 5.718 -0.246 -4.179 1.00 0.74 H new ATOM 0 HA ALA A 39 6.535 -0.424 -6.889 1.00 0.81 H new ATOM 0 HB1 ALA A 39 6.785 -2.836 -6.280 1.00 0.82 H new ATOM 0 HB2 ALA A 39 7.484 -1.768 -5.040 1.00 0.82 H new ATOM 0 HB3 ALA A 39 5.900 -2.531 -4.767 1.00 0.82 H new ATOM 574 N CYS A 40 3.470 -1.544 -6.319 1.00 0.55 N ATOM 575 CA CYS A 40 2.249 -1.936 -7.032 1.00 0.44 C ATOM 576 C CYS A 40 1.730 -0.793 -7.921 1.00 0.41 C ATOM 577 O CYS A 40 1.348 -1.022 -9.069 1.00 0.46 O ATOM 578 CB CYS A 40 1.195 -2.434 -6.031 1.00 0.35 C ATOM 579 SG CYS A 40 -0.247 -3.247 -6.777 1.00 0.49 S ATOM 0 H CYS A 40 3.355 -1.458 -5.309 1.00 0.55 H new ATOM 0 HA CYS A 40 2.479 -2.762 -7.705 1.00 0.44 H new ATOM 0 HB2 CYS A 40 1.671 -3.132 -5.342 1.00 0.35 H new ATOM 0 HB3 CYS A 40 0.850 -1.587 -5.438 1.00 0.35 H new ATOM 584 N ILE A 41 1.799 0.456 -7.447 1.00 0.46 N ATOM 585 CA ILE A 41 1.524 1.643 -8.270 1.00 0.56 C ATOM 586 C ILE A 41 2.556 1.788 -9.411 1.00 0.73 C ATOM 587 O ILE A 41 2.153 2.119 -10.528 1.00 0.76 O ATOM 588 CB ILE A 41 1.362 2.907 -7.385 1.00 0.74 C ATOM 589 CG1 ILE A 41 -0.066 3.056 -6.801 1.00 0.75 C ATOM 590 CG2 ILE A 41 1.599 4.211 -8.168 1.00 1.00 C ATOM 591 CD1 ILE A 41 -0.625 1.875 -6.004 1.00 0.66 C ATOM 0 H ILE A 41 2.047 0.674 -6.482 1.00 0.46 H new ATOM 0 HA ILE A 41 0.565 1.514 -8.771 1.00 0.56 H new ATOM 0 HB ILE A 41 2.104 2.763 -6.599 1.00 0.74 H new ATOM 0 HG12 ILE A 41 -0.076 3.934 -6.155 1.00 0.75 H new ATOM 0 HG13 ILE A 41 -0.748 3.259 -7.626 1.00 0.75 H new ATOM 0 HG21 ILE A 41 1.473 5.064 -7.501 1.00 1.00 H new ATOM 0 HG22 ILE A 41 2.611 4.213 -8.573 1.00 1.00 H new ATOM 0 HG23 ILE A 41 0.881 4.280 -8.985 1.00 1.00 H new ATOM 0 HD11 ILE A 41 -1.629 2.114 -5.655 1.00 0.66 H new ATOM 0 HD12 ILE A 41 -0.663 0.992 -6.641 1.00 0.66 H new ATOM 0 HD13 ILE A 41 0.019 1.677 -5.147 1.00 0.66 H new ATOM 603 N ILE A 42 3.845 1.466 -9.202 1.00 0.87 N ATOM 604 CA ILE A 42 4.851 1.461 -10.295 1.00 1.11 C ATOM 605 C ILE A 42 4.557 0.370 -11.337 1.00 1.15 C ATOM 606 O ILE A 42 4.542 0.650 -12.538 1.00 1.33 O ATOM 607 CB ILE A 42 6.297 1.355 -9.738 1.00 1.24 C ATOM 608 CG1 ILE A 42 6.796 2.693 -9.146 1.00 1.32 C ATOM 609 CG2 ILE A 42 7.327 0.843 -10.765 1.00 1.41 C ATOM 610 CD1 ILE A 42 7.067 3.834 -10.139 1.00 2.63 C ATOM 0 H ILE A 42 4.220 1.205 -8.290 1.00 0.87 H new ATOM 0 HA ILE A 42 4.774 2.419 -10.810 1.00 1.11 H new ATOM 0 HB ILE A 42 6.223 0.611 -8.945 1.00 1.24 H new ATOM 0 HG12 ILE A 42 6.058 3.040 -8.423 1.00 1.32 H new ATOM 0 HG13 ILE A 42 7.715 2.498 -8.594 1.00 1.32 H new ATOM 0 HG21 ILE A 42 8.312 0.797 -10.300 1.00 1.41 H new ATOM 0 HG22 ILE A 42 7.039 -0.152 -11.104 1.00 1.41 H new ATOM 0 HG23 ILE A 42 7.359 1.522 -11.617 1.00 1.41 H new ATOM 0 HD11 ILE A 42 7.411 4.714 -9.596 1.00 2.63 H new ATOM 0 HD12 ILE A 42 7.833 3.524 -10.850 1.00 2.63 H new ATOM 0 HD13 ILE A 42 6.150 4.074 -10.676 1.00 2.63 H new ATOM 622 N GLU A 43 4.276 -0.862 -10.917 1.00 1.06 N ATOM 623 CA GLU A 43 4.042 -1.994 -11.821 1.00 1.21 C ATOM 624 C GLU A 43 2.684 -1.911 -12.535 1.00 1.18 C ATOM 625 O GLU A 43 2.615 -2.018 -13.764 1.00 1.58 O ATOM 626 CB GLU A 43 4.142 -3.317 -11.041 1.00 1.26 C ATOM 627 CG GLU A 43 5.576 -3.655 -10.617 1.00 1.79 C ATOM 628 CD GLU A 43 5.725 -5.140 -10.269 1.00 2.12 C ATOM 629 OE1 GLU A 43 5.954 -5.964 -11.190 1.00 2.58 O ATOM 630 OE2 GLU A 43 5.632 -5.523 -9.077 1.00 3.02 O ATOM 0 H GLU A 43 4.203 -1.108 -9.930 1.00 1.06 H new ATOM 0 HA GLU A 43 4.813 -1.954 -12.591 1.00 1.21 H new ATOM 0 HB2 GLU A 43 3.511 -3.258 -10.154 1.00 1.26 H new ATOM 0 HB3 GLU A 43 3.751 -4.126 -11.657 1.00 1.26 H new ATOM 0 HG2 GLU A 43 6.264 -3.398 -11.422 1.00 1.79 H new ATOM 0 HG3 GLU A 43 5.854 -3.049 -9.755 1.00 1.79 H new ATOM 637 N LYS A 44 1.604 -1.719 -11.771 1.00 0.80 N ATOM 638 CA LYS A 44 0.211 -1.916 -12.208 1.00 0.77 C ATOM 639 C LYS A 44 -0.611 -0.619 -12.203 1.00 0.66 C ATOM 640 O LYS A 44 -1.408 -0.389 -13.118 1.00 0.91 O ATOM 641 CB LYS A 44 -0.460 -2.977 -11.311 1.00 0.92 C ATOM 642 CG LYS A 44 0.341 -4.274 -11.091 1.00 1.30 C ATOM 643 CD LYS A 44 -0.532 -5.350 -10.424 1.00 1.39 C ATOM 644 CE LYS A 44 0.219 -6.677 -10.242 1.00 1.97 C ATOM 645 NZ LYS A 44 0.933 -6.783 -8.946 1.00 3.11 N ATOM 0 H LYS A 44 1.673 -1.413 -10.801 1.00 0.80 H new ATOM 0 HA LYS A 44 0.240 -2.257 -13.243 1.00 0.77 H new ATOM 0 HB2 LYS A 44 -0.662 -2.528 -10.339 1.00 0.92 H new ATOM 0 HB3 LYS A 44 -1.424 -3.238 -11.748 1.00 0.92 H new ATOM 0 HG2 LYS A 44 0.714 -4.643 -12.047 1.00 1.30 H new ATOM 0 HG3 LYS A 44 1.211 -4.068 -10.468 1.00 1.30 H new ATOM 0 HD2 LYS A 44 -0.870 -4.990 -9.452 1.00 1.39 H new ATOM 0 HD3 LYS A 44 -1.423 -5.519 -11.029 1.00 1.39 H new ATOM 0 HE2 LYS A 44 -0.490 -7.500 -10.325 1.00 1.97 H new ATOM 0 HE3 LYS A 44 0.937 -6.792 -11.054 1.00 1.97 H new ATOM 0 HZ1 LYS A 44 1.417 -7.702 -8.890 1.00 3.11 H new ATOM 0 HZ2 LYS A 44 1.633 -6.018 -8.872 1.00 3.11 H new ATOM 0 HZ3 LYS A 44 0.250 -6.704 -8.166 1.00 3.11 H new ATOM 659 N GLY A 45 -0.402 0.227 -11.194 1.00 0.51 N ATOM 660 CA GLY A 45 -1.188 1.441 -10.941 1.00 0.60 C ATOM 661 C GLY A 45 -2.405 1.210 -10.034 1.00 0.73 C ATOM 662 O GLY A 45 -2.836 0.075 -9.825 1.00 0.92 O ATOM 0 H GLY A 45 0.340 0.085 -10.509 1.00 0.51 H new ATOM 0 HA2 GLY A 45 -0.543 2.192 -10.485 1.00 0.60 H new ATOM 0 HA3 GLY A 45 -1.528 1.848 -11.893 1.00 0.60 H new ATOM 666 N GLU A 46 -2.947 2.298 -9.476 1.00 0.91 N ATOM 667 CA GLU A 46 -3.902 2.290 -8.347 1.00 1.16 C ATOM 668 C GLU A 46 -5.104 1.344 -8.530 1.00 1.25 C ATOM 669 O GLU A 46 -5.498 0.656 -7.585 1.00 1.54 O ATOM 670 CB GLU A 46 -4.458 3.704 -8.107 1.00 1.50 C ATOM 671 CG GLU A 46 -3.395 4.737 -7.723 1.00 1.64 C ATOM 672 CD GLU A 46 -4.015 6.136 -7.625 1.00 2.34 C ATOM 673 OE1 GLU A 46 -4.560 6.515 -6.561 1.00 3.22 O ATOM 674 OE2 GLU A 46 -4.016 6.859 -8.652 1.00 3.12 O ATOM 0 H GLU A 46 -2.731 3.240 -9.803 1.00 0.91 H new ATOM 0 HA GLU A 46 -3.322 1.927 -7.498 1.00 1.16 H new ATOM 0 HB2 GLU A 46 -4.967 4.041 -9.010 1.00 1.50 H new ATOM 0 HB3 GLU A 46 -5.207 3.659 -7.317 1.00 1.50 H new ATOM 0 HG2 GLU A 46 -2.944 4.465 -6.769 1.00 1.64 H new ATOM 0 HG3 GLU A 46 -2.596 4.738 -8.465 1.00 1.64 H new ATOM 681 N GLU A 47 -5.663 1.281 -9.745 1.00 1.13 N ATOM 682 CA GLU A 47 -6.800 0.432 -10.135 1.00 1.32 C ATOM 683 C GLU A 47 -6.654 -1.052 -9.752 1.00 1.30 C ATOM 684 O GLU A 47 -7.646 -1.709 -9.424 1.00 1.90 O ATOM 685 CB GLU A 47 -7.023 0.553 -11.658 1.00 1.70 C ATOM 686 CG GLU A 47 -5.832 0.083 -12.513 1.00 2.79 C ATOM 687 CD GLU A 47 -6.069 0.286 -14.016 1.00 3.69 C ATOM 688 OE1 GLU A 47 -6.967 -0.377 -14.598 1.00 4.85 O ATOM 689 OE2 GLU A 47 -5.321 1.068 -14.653 1.00 4.02 O ATOM 0 H GLU A 47 -5.320 1.847 -10.521 1.00 1.13 H new ATOM 0 HA GLU A 47 -7.659 0.799 -9.573 1.00 1.32 H new ATOM 0 HB2 GLU A 47 -7.903 -0.029 -11.932 1.00 1.70 H new ATOM 0 HB3 GLU A 47 -7.240 1.593 -11.900 1.00 1.70 H new ATOM 0 HG2 GLU A 47 -4.937 0.628 -12.213 1.00 2.79 H new ATOM 0 HG3 GLU A 47 -5.643 -0.973 -12.318 1.00 2.79 H new ATOM 696 N HIS A 48 -5.427 -1.580 -9.761 1.00 1.08 N ATOM 697 CA HIS A 48 -5.135 -2.990 -9.492 1.00 1.09 C ATOM 698 C HIS A 48 -4.819 -3.275 -8.018 1.00 0.86 C ATOM 699 O HIS A 48 -4.914 -4.428 -7.593 1.00 1.03 O ATOM 700 CB HIS A 48 -3.971 -3.426 -10.392 1.00 1.33 C ATOM 701 CG HIS A 48 -4.363 -3.624 -11.836 1.00 1.81 C ATOM 702 ND1 HIS A 48 -5.273 -4.542 -12.297 1.00 3.07 N ATOM 703 CD2 HIS A 48 -3.869 -2.972 -12.934 1.00 2.74 C ATOM 704 CE1 HIS A 48 -5.332 -4.451 -13.633 1.00 3.00 C ATOM 705 NE2 HIS A 48 -4.477 -3.510 -14.076 1.00 2.72 N ATOM 0 H HIS A 48 -4.593 -1.028 -9.959 1.00 1.08 H new ATOM 0 HA HIS A 48 -6.032 -3.568 -9.716 1.00 1.09 H new ATOM 0 HB2 HIS A 48 -3.181 -2.677 -10.338 1.00 1.33 H new ATOM 0 HB3 HIS A 48 -3.554 -4.357 -10.007 1.00 1.33 H new ATOM 0 HD2 HIS A 48 -3.136 -2.179 -12.922 1.00 2.74 H new ATOM 0 HE1 HIS A 48 -5.974 -5.048 -14.264 1.00 3.00 H new ATOM 0 HE2 HIS A 48 -4.307 -3.243 -15.046 1.00 2.72 H new ATOM 713 N CYS A 49 -4.472 -2.248 -7.239 1.00 0.71 N ATOM 714 CA CYS A 49 -3.773 -2.368 -5.955 1.00 0.60 C ATOM 715 C CYS A 49 -4.665 -2.116 -4.724 1.00 0.60 C ATOM 716 O CYS A 49 -4.160 -1.765 -3.656 1.00 0.55 O ATOM 717 CB CYS A 49 -2.561 -1.425 -5.998 1.00 0.48 C ATOM 718 SG CYS A 49 -1.435 -1.713 -7.391 1.00 0.34 S ATOM 0 H CYS A 49 -4.675 -1.281 -7.491 1.00 0.71 H new ATOM 0 HA CYS A 49 -3.452 -3.402 -5.829 1.00 0.60 H new ATOM 0 HB2 CYS A 49 -2.918 -0.396 -6.042 1.00 0.48 H new ATOM 0 HB3 CYS A 49 -2.002 -1.529 -5.068 1.00 0.48 H new ATOM 723 N GLY A 50 -5.992 -2.236 -4.858 1.00 0.64 N ATOM 724 CA GLY A 50 -6.958 -1.811 -3.837 1.00 0.60 C ATOM 725 C GLY A 50 -6.800 -2.486 -2.468 1.00 0.49 C ATOM 726 O GLY A 50 -7.012 -1.833 -1.443 1.00 0.47 O ATOM 0 H GLY A 50 -6.430 -2.636 -5.688 1.00 0.64 H new ATOM 0 HA2 GLY A 50 -6.872 -0.732 -3.705 1.00 0.60 H new ATOM 0 HA3 GLY A 50 -7.964 -2.007 -4.207 1.00 0.60 H new ATOM 730 N HIS A 51 -6.376 -3.755 -2.411 1.00 0.52 N ATOM 731 CA HIS A 51 -6.122 -4.436 -1.134 1.00 0.51 C ATOM 732 C HIS A 51 -4.828 -3.939 -0.481 1.00 0.44 C ATOM 733 O HIS A 51 -4.790 -3.784 0.740 1.00 0.44 O ATOM 734 CB HIS A 51 -6.107 -5.962 -1.317 1.00 0.75 C ATOM 735 CG HIS A 51 -7.356 -6.494 -1.971 1.00 1.39 C ATOM 736 ND1 HIS A 51 -7.431 -7.135 -3.185 1.00 2.82 N ATOM 737 CD2 HIS A 51 -8.632 -6.385 -1.490 1.00 2.61 C ATOM 738 CE1 HIS A 51 -8.720 -7.411 -3.436 1.00 3.44 C ATOM 739 NE2 HIS A 51 -9.497 -6.944 -2.439 1.00 3.28 N ATOM 0 H HIS A 51 -6.201 -4.331 -3.234 1.00 0.52 H new ATOM 0 HA HIS A 51 -6.941 -4.190 -0.458 1.00 0.51 H new ATOM 0 HB2 HIS A 51 -5.242 -6.241 -1.919 1.00 0.75 H new ATOM 0 HB3 HIS A 51 -5.984 -6.437 -0.344 1.00 0.75 H new ATOM 0 HD2 HIS A 51 -8.921 -5.946 -0.546 1.00 2.61 H new ATOM 0 HE1 HIS A 51 -9.082 -7.932 -4.310 1.00 3.44 H new ATOM 0 HE2 HIS A 51 -10.515 -6.989 -2.386 1.00 3.28 H new ATOM 747 N LEU A 52 -3.805 -3.615 -1.283 1.00 0.54 N ATOM 748 CA LEU A 52 -2.552 -3.023 -0.812 1.00 0.54 C ATOM 749 C LEU A 52 -2.779 -1.605 -0.258 1.00 0.48 C ATOM 750 O LEU A 52 -2.317 -1.274 0.831 1.00 0.47 O ATOM 751 CB LEU A 52 -1.517 -3.014 -1.966 1.00 0.71 C ATOM 752 CG LEU A 52 -0.065 -3.300 -1.540 1.00 0.65 C ATOM 753 CD1 LEU A 52 0.359 -2.511 -0.302 1.00 0.76 C ATOM 754 CD2 LEU A 52 0.142 -4.791 -1.272 1.00 1.11 C ATOM 0 H LEU A 52 -3.828 -3.760 -2.292 1.00 0.54 H new ATOM 0 HA LEU A 52 -2.163 -3.629 0.006 1.00 0.54 H new ATOM 0 HB2 LEU A 52 -1.815 -3.756 -2.707 1.00 0.71 H new ATOM 0 HB3 LEU A 52 -1.551 -2.041 -2.457 1.00 0.71 H new ATOM 0 HG LEU A 52 0.559 -2.979 -2.374 1.00 0.65 H new ATOM 0 HD11 LEU A 52 1.391 -2.755 -0.051 1.00 0.76 H new ATOM 0 HD12 LEU A 52 0.278 -1.443 -0.506 1.00 0.76 H new ATOM 0 HD13 LEU A 52 -0.289 -2.771 0.535 1.00 0.76 H new ATOM 0 HD21 LEU A 52 1.175 -4.967 -0.973 1.00 1.11 H new ATOM 0 HD22 LEU A 52 -0.527 -5.114 -0.474 1.00 1.11 H new ATOM 0 HD23 LEU A 52 -0.075 -5.357 -2.178 1.00 1.11 H new ATOM 766 N ILE A 53 -3.533 -0.778 -0.987 1.00 0.51 N ATOM 767 CA ILE A 53 -3.888 0.594 -0.588 1.00 0.60 C ATOM 768 C ILE A 53 -4.701 0.575 0.717 1.00 0.52 C ATOM 769 O ILE A 53 -4.413 1.331 1.647 1.00 0.63 O ATOM 770 CB ILE A 53 -4.641 1.296 -1.735 1.00 0.75 C ATOM 771 CG1 ILE A 53 -3.703 1.472 -2.953 1.00 0.96 C ATOM 772 CG2 ILE A 53 -5.180 2.669 -1.293 1.00 0.96 C ATOM 773 CD1 ILE A 53 -4.486 1.703 -4.244 1.00 0.98 C ATOM 0 H ILE A 53 -3.924 -1.045 -1.890 1.00 0.51 H new ATOM 0 HA ILE A 53 -2.980 1.165 -0.393 1.00 0.60 H new ATOM 0 HB ILE A 53 -5.489 0.670 -2.013 1.00 0.75 H new ATOM 0 HG12 ILE A 53 -3.034 2.315 -2.778 1.00 0.96 H new ATOM 0 HG13 ILE A 53 -3.078 0.586 -3.061 1.00 0.96 H new ATOM 0 HG21 ILE A 53 -5.706 3.138 -2.124 1.00 0.96 H new ATOM 0 HG22 ILE A 53 -5.867 2.538 -0.457 1.00 0.96 H new ATOM 0 HG23 ILE A 53 -4.349 3.304 -0.984 1.00 0.96 H new ATOM 0 HD11 ILE A 53 -3.791 1.822 -5.075 1.00 0.98 H new ATOM 0 HD12 ILE A 53 -5.135 0.848 -4.434 1.00 0.98 H new ATOM 0 HD13 ILE A 53 -5.091 2.604 -4.146 1.00 0.98 H new ATOM 785 N GLU A 54 -5.673 -0.337 0.818 1.00 0.44 N ATOM 786 CA GLU A 54 -6.468 -0.521 2.039 1.00 0.58 C ATOM 787 C GLU A 54 -5.605 -0.959 3.235 1.00 0.55 C ATOM 788 O GLU A 54 -5.706 -0.391 4.323 1.00 0.68 O ATOM 789 CB GLU A 54 -7.582 -1.532 1.755 1.00 0.68 C ATOM 790 CG GLU A 54 -8.670 -1.531 2.830 1.00 1.06 C ATOM 791 CD GLU A 54 -9.698 -2.610 2.500 1.00 1.23 C ATOM 792 OE1 GLU A 54 -10.468 -2.423 1.525 1.00 2.24 O ATOM 793 OE2 GLU A 54 -9.714 -3.665 3.186 1.00 1.66 O ATOM 0 H GLU A 54 -5.931 -0.967 0.059 1.00 0.44 H new ATOM 0 HA GLU A 54 -6.906 0.437 2.319 1.00 0.58 H new ATOM 0 HB2 GLU A 54 -8.032 -1.308 0.788 1.00 0.68 H new ATOM 0 HB3 GLU A 54 -7.151 -2.530 1.682 1.00 0.68 H new ATOM 0 HG2 GLU A 54 -8.231 -1.717 3.810 1.00 1.06 H new ATOM 0 HG3 GLU A 54 -9.152 -0.554 2.877 1.00 1.06 H new ATOM 800 N ALA A 55 -4.697 -1.914 3.023 1.00 0.46 N ATOM 801 CA ALA A 55 -3.790 -2.411 4.057 1.00 0.52 C ATOM 802 C ALA A 55 -2.777 -1.344 4.504 1.00 0.45 C ATOM 803 O ALA A 55 -2.438 -1.291 5.689 1.00 0.48 O ATOM 804 CB ALA A 55 -3.088 -3.669 3.530 1.00 0.66 C ATOM 0 H ALA A 55 -4.570 -2.368 2.119 1.00 0.46 H new ATOM 0 HA ALA A 55 -4.370 -2.661 4.945 1.00 0.52 H new ATOM 0 HB1 ALA A 55 -2.408 -4.052 4.291 1.00 0.66 H new ATOM 0 HB2 ALA A 55 -3.833 -4.429 3.294 1.00 0.66 H new ATOM 0 HB3 ALA A 55 -2.524 -3.421 2.631 1.00 0.66 H new ATOM 810 N HIS A 56 -2.330 -0.473 3.591 1.00 0.48 N ATOM 811 CA HIS A 56 -1.472 0.678 3.878 1.00 0.59 C ATOM 812 C HIS A 56 -2.199 1.712 4.753 1.00 0.61 C ATOM 813 O HIS A 56 -1.679 2.059 5.815 1.00 0.63 O ATOM 814 CB HIS A 56 -0.965 1.279 2.555 1.00 0.68 C ATOM 815 CG HIS A 56 -0.054 2.477 2.702 1.00 0.97 C ATOM 816 ND1 HIS A 56 -0.352 3.779 2.360 1.00 1.33 N ATOM 817 CD2 HIS A 56 1.257 2.469 3.101 1.00 1.80 C ATOM 818 CE1 HIS A 56 0.749 4.525 2.531 1.00 2.14 C ATOM 819 NE2 HIS A 56 1.764 3.771 2.989 1.00 2.48 N ATOM 0 H HIS A 56 -2.564 -0.554 2.602 1.00 0.48 H new ATOM 0 HA HIS A 56 -0.607 0.350 4.455 1.00 0.59 H new ATOM 0 HB2 HIS A 56 -0.434 0.504 2.002 1.00 0.68 H new ATOM 0 HB3 HIS A 56 -1.826 1.568 1.952 1.00 0.68 H new ATOM 0 HD2 HIS A 56 1.807 1.605 3.444 1.00 1.80 H new ATOM 0 HE1 HIS A 56 0.812 5.584 2.329 1.00 2.14 H new ATOM 0 HE2 HIS A 56 2.710 4.083 3.210 1.00 2.48 H new ATOM 827 N LYS A 57 -3.418 2.151 4.387 1.00 0.69 N ATOM 828 CA LYS A 57 -4.174 3.123 5.207 1.00 0.82 C ATOM 829 C LYS A 57 -4.551 2.575 6.587 1.00 0.81 C ATOM 830 O LYS A 57 -4.453 3.290 7.581 1.00 0.90 O ATOM 831 CB LYS A 57 -5.384 3.696 4.447 1.00 0.93 C ATOM 832 CG LYS A 57 -6.536 2.709 4.187 1.00 0.89 C ATOM 833 CD LYS A 57 -7.811 3.373 3.643 1.00 1.21 C ATOM 834 CE LYS A 57 -7.567 4.090 2.313 1.00 2.37 C ATOM 835 NZ LYS A 57 -8.815 4.654 1.749 1.00 2.39 N ATOM 0 H LYS A 57 -3.899 1.853 3.538 1.00 0.69 H new ATOM 0 HA LYS A 57 -3.498 3.957 5.398 1.00 0.82 H new ATOM 0 HB2 LYS A 57 -5.776 4.543 5.010 1.00 0.93 H new ATOM 0 HB3 LYS A 57 -5.038 4.083 3.489 1.00 0.93 H new ATOM 0 HG2 LYS A 57 -6.201 1.952 3.478 1.00 0.89 H new ATOM 0 HG3 LYS A 57 -6.775 2.191 5.116 1.00 0.89 H new ATOM 0 HD2 LYS A 57 -8.584 2.616 3.509 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -8.187 4.087 4.375 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -6.842 4.890 2.460 1.00 2.37 H new ATOM 0 HE3 LYS A 57 -7.130 3.391 1.599 1.00 2.37 H new ATOM 0 HZ1 LYS A 57 -8.605 5.131 0.849 1.00 2.39 H new ATOM 0 HZ2 LYS A 57 -9.499 3.888 1.584 1.00 2.39 H new ATOM 0 HZ3 LYS A 57 -9.219 5.340 2.418 1.00 2.39 H new ATOM 849 N GLU A 58 -4.904 1.294 6.666 1.00 0.74 N ATOM 850 CA GLU A 58 -5.211 0.609 7.930 1.00 0.79 C ATOM 851 C GLU A 58 -3.969 0.443 8.823 1.00 0.73 C ATOM 852 O GLU A 58 -4.040 0.681 10.030 1.00 0.85 O ATOM 853 CB GLU A 58 -5.869 -0.743 7.632 1.00 0.90 C ATOM 854 CG GLU A 58 -7.321 -0.565 7.154 1.00 1.06 C ATOM 855 CD GLU A 58 -8.013 -1.890 6.815 1.00 1.29 C ATOM 856 OE1 GLU A 58 -7.337 -2.941 6.692 1.00 2.01 O ATOM 857 OE2 GLU A 58 -9.263 -1.904 6.680 1.00 2.24 O ATOM 0 H GLU A 58 -4.987 0.691 5.847 1.00 0.74 H new ATOM 0 HA GLU A 58 -5.907 1.231 8.492 1.00 0.79 H new ATOM 0 HB2 GLU A 58 -5.295 -1.269 6.869 1.00 0.90 H new ATOM 0 HB3 GLU A 58 -5.852 -1.363 8.528 1.00 0.90 H new ATOM 0 HG2 GLU A 58 -7.891 -0.053 7.929 1.00 1.06 H new ATOM 0 HG3 GLU A 58 -7.330 0.078 6.274 1.00 1.06 H new ATOM 864 N SER A 59 -2.804 0.153 8.235 1.00 0.63 N ATOM 865 CA SER A 59 -1.529 0.179 8.965 1.00 0.68 C ATOM 866 C SER A 59 -1.214 1.589 9.482 1.00 0.77 C ATOM 867 O SER A 59 -0.826 1.764 10.631 1.00 0.94 O ATOM 868 CB SER A 59 -0.401 -0.329 8.066 1.00 0.73 C ATOM 869 OG SER A 59 0.636 -0.867 8.857 1.00 1.44 O ATOM 0 H SER A 59 -2.716 -0.104 7.252 1.00 0.63 H new ATOM 0 HA SER A 59 -1.616 -0.479 9.830 1.00 0.68 H new ATOM 0 HB2 SER A 59 -0.782 -1.089 7.384 1.00 0.73 H new ATOM 0 HB3 SER A 59 -0.017 0.486 7.453 1.00 0.73 H new ATOM 0 HG SER A 59 1.188 -1.464 8.310 1.00 1.44 H new ATOM 875 N MET A 60 -1.473 2.626 8.680 1.00 0.79 N ATOM 876 CA MET A 60 -1.323 4.026 9.100 1.00 1.00 C ATOM 877 C MET A 60 -2.287 4.411 10.243 1.00 1.00 C ATOM 878 O MET A 60 -1.887 5.124 11.168 1.00 1.12 O ATOM 879 CB MET A 60 -1.460 4.940 7.866 1.00 1.18 C ATOM 880 CG MET A 60 -0.272 5.897 7.693 1.00 1.62 C ATOM 881 SD MET A 60 1.379 5.138 7.536 1.00 1.81 S ATOM 882 CE MET A 60 1.096 3.893 6.248 1.00 2.32 C ATOM 0 H MET A 60 -1.794 2.520 7.718 1.00 0.79 H new ATOM 0 HA MET A 60 -0.327 4.161 9.523 1.00 1.00 H new ATOM 0 HB2 MET A 60 -1.555 4.323 6.973 1.00 1.18 H new ATOM 0 HB3 MET A 60 -2.378 5.521 7.951 1.00 1.18 H new ATOM 0 HG2 MET A 60 -0.452 6.505 6.807 1.00 1.62 H new ATOM 0 HG3 MET A 60 -0.255 6.575 8.546 1.00 1.62 H new ATOM 0 HE1 MET A 60 2.054 3.530 5.876 1.00 2.32 H new ATOM 0 HE2 MET A 60 0.529 3.060 6.665 1.00 2.32 H new ATOM 0 HE3 MET A 60 0.534 4.339 5.428 1.00 2.32 H new ATOM 892 N ARG A 61 -3.521 3.873 10.256 1.00 0.95 N ATOM 893 CA ARG A 61 -4.442 3.925 11.414 1.00 1.04 C ATOM 894 C ARG A 61 -3.802 3.296 12.654 1.00 1.08 C ATOM 895 O ARG A 61 -3.864 3.900 13.728 1.00 1.30 O ATOM 896 CB ARG A 61 -5.814 3.333 11.029 1.00 1.06 C ATOM 897 CG ARG A 61 -6.739 2.959 12.206 1.00 1.21 C ATOM 898 CD ARG A 61 -6.572 1.515 12.704 1.00 2.07 C ATOM 899 NE ARG A 61 -7.104 0.546 11.734 1.00 2.48 N ATOM 900 CZ ARG A 61 -6.782 -0.758 11.662 1.00 3.89 C ATOM 901 NH1 ARG A 61 -5.851 -1.301 12.461 1.00 4.91 N ATOM 902 NH2 ARG A 61 -7.412 -1.537 10.772 1.00 4.72 N ATOM 0 H ARG A 61 -3.915 3.383 9.453 1.00 0.95 H new ATOM 0 HA ARG A 61 -4.631 4.962 11.691 1.00 1.04 H new ATOM 0 HB2 ARG A 61 -6.335 4.053 10.397 1.00 1.06 H new ATOM 0 HB3 ARG A 61 -5.647 2.441 10.425 1.00 1.06 H new ATOM 0 HG2 ARG A 61 -6.548 3.641 13.034 1.00 1.21 H new ATOM 0 HG3 ARG A 61 -7.775 3.109 11.901 1.00 1.21 H new ATOM 0 HD2 ARG A 61 -5.516 1.310 12.883 1.00 2.07 H new ATOM 0 HD3 ARG A 61 -7.086 1.396 13.658 1.00 2.07 H new ATOM 0 HE ARG A 61 -7.779 0.895 11.053 1.00 2.48 H new ATOM 0 HH11 ARG A 61 -5.366 -0.722 13.146 1.00 4.91 H new ATOM 0 HH12 ARG A 61 -5.628 -2.293 12.383 1.00 4.91 H new ATOM 0 HH21 ARG A 61 -8.125 -1.139 10.161 1.00 4.72 H new ATOM 0 HH22 ARG A 61 -7.178 -2.528 10.706 1.00 4.72 H new ATOM 916 N ALA A 62 -3.139 2.152 12.492 1.00 0.91 N ATOM 917 CA ALA A 62 -2.439 1.440 13.567 1.00 0.91 C ATOM 918 C ALA A 62 -1.175 2.154 14.106 1.00 1.07 C ATOM 919 O ALA A 62 -0.759 1.862 15.227 1.00 1.17 O ATOM 920 CB ALA A 62 -2.142 0.006 13.108 1.00 0.86 C ATOM 0 H ALA A 62 -3.070 1.681 11.590 1.00 0.91 H new ATOM 0 HA ALA A 62 -3.109 1.425 14.427 1.00 0.91 H new ATOM 0 HB1 ALA A 62 -1.622 -0.530 13.902 1.00 0.86 H new ATOM 0 HB2 ALA A 62 -3.078 -0.504 12.879 1.00 0.86 H new ATOM 0 HB3 ALA A 62 -1.515 0.032 12.217 1.00 0.86 H new ATOM 926 N LEU A 63 -0.596 3.131 13.389 1.00 1.20 N ATOM 927 CA LEU A 63 0.421 4.035 13.964 1.00 1.45 C ATOM 928 C LEU A 63 -0.214 5.201 14.739 1.00 1.66 C ATOM 929 O LEU A 63 0.382 5.715 15.687 1.00 1.91 O ATOM 930 CB LEU A 63 1.391 4.565 12.886 1.00 1.47 C ATOM 931 CG LEU A 63 2.534 3.639 12.420 1.00 1.56 C ATOM 932 CD1 LEU A 63 3.334 3.029 13.572 1.00 1.86 C ATOM 933 CD2 LEU A 63 2.046 2.516 11.515 1.00 1.51 C ATOM 0 H LEU A 63 -0.813 3.317 12.410 1.00 1.20 H new ATOM 0 HA LEU A 63 0.996 3.440 14.673 1.00 1.45 H new ATOM 0 HB2 LEU A 63 0.801 4.834 12.010 1.00 1.47 H new ATOM 0 HB3 LEU A 63 1.839 5.484 13.263 1.00 1.47 H new ATOM 0 HG LEU A 63 3.194 4.297 11.855 1.00 1.56 H new ATOM 0 HD11 LEU A 63 4.120 2.390 13.171 1.00 1.86 H new ATOM 0 HD12 LEU A 63 3.782 3.826 14.166 1.00 1.86 H new ATOM 0 HD13 LEU A 63 2.671 2.436 14.202 1.00 1.86 H new ATOM 0 HD21 LEU A 63 2.891 1.896 11.217 1.00 1.51 H new ATOM 0 HD22 LEU A 63 1.319 1.906 12.052 1.00 1.51 H new ATOM 0 HD23 LEU A 63 1.578 2.941 10.627 1.00 1.51 H new ATOM 945 N GLY A 64 -1.438 5.602 14.390 1.00 1.68 N ATOM 946 CA GLY A 64 -2.208 6.610 15.128 1.00 1.95 C ATOM 947 C GLY A 64 -2.092 8.042 14.604 1.00 2.13 C ATOM 948 O GLY A 64 -2.608 8.950 15.258 1.00 2.44 O ATOM 0 H GLY A 64 -1.930 5.232 13.577 1.00 1.68 H new ATOM 0 HA2 GLY A 64 -3.259 6.321 15.114 1.00 1.95 H new ATOM 0 HA3 GLY A 64 -1.887 6.596 16.170 1.00 1.95 H new ATOM 952 N PHE A 65 -1.446 8.248 13.451 1.00 2.02 N ATOM 953 CA PHE A 65 -1.261 9.562 12.811 1.00 2.19 C ATOM 954 C PHE A 65 -1.968 9.689 11.445 1.00 2.09 C ATOM 955 O PHE A 65 -1.472 10.344 10.522 1.00 2.23 O ATOM 956 CB PHE A 65 0.232 9.936 12.813 1.00 2.29 C ATOM 957 CG PHE A 65 1.240 8.909 12.307 1.00 2.12 C ATOM 958 CD1 PHE A 65 1.055 8.210 11.094 1.00 2.66 C ATOM 959 CD2 PHE A 65 2.424 8.699 13.044 1.00 3.17 C ATOM 960 CE1 PHE A 65 2.046 7.322 10.634 1.00 2.77 C ATOM 961 CE2 PHE A 65 3.413 7.814 12.580 1.00 3.01 C ATOM 962 CZ PHE A 65 3.226 7.128 11.370 1.00 2.03 C ATOM 0 H PHE A 65 -1.024 7.486 12.920 1.00 2.02 H new ATOM 0 HA PHE A 65 -1.775 10.315 13.408 1.00 2.19 H new ATOM 0 HB2 PHE A 65 0.349 10.838 12.213 1.00 2.29 H new ATOM 0 HB3 PHE A 65 0.508 10.195 13.835 1.00 2.29 H new ATOM 0 HD1 PHE A 65 0.153 8.357 10.519 1.00 2.66 H new ATOM 0 HD2 PHE A 65 2.573 9.224 13.976 1.00 3.17 H new ATOM 0 HE1 PHE A 65 1.898 6.786 9.708 1.00 2.77 H new ATOM 0 HE2 PHE A 65 4.315 7.662 13.154 1.00 3.01 H new ATOM 0 HZ PHE A 65 3.987 6.453 11.006 1.00 2.03 H new ATOM 972 N LYS A 66 -3.123 9.028 11.311 1.00 1.97 N ATOM 973 CA LYS A 66 -3.938 8.931 10.088 1.00 1.90 C ATOM 974 C LYS A 66 -5.371 9.438 10.304 1.00 2.25 C ATOM 975 O LYS A 66 -5.842 10.272 9.530 1.00 2.40 O ATOM 976 CB LYS A 66 -3.853 7.464 9.628 1.00 1.67 C ATOM 977 CG LYS A 66 -4.766 7.012 8.476 1.00 1.82 C ATOM 978 CD LYS A 66 -4.463 7.639 7.105 1.00 1.83 C ATOM 979 CE LYS A 66 -5.278 8.916 6.879 1.00 2.37 C ATOM 980 NZ LYS A 66 -5.534 9.166 5.444 1.00 2.49 N ATOM 0 H LYS A 66 -3.539 8.519 12.091 1.00 1.97 H new ATOM 0 HA LYS A 66 -3.558 9.583 9.301 1.00 1.90 H new ATOM 0 HB2 LYS A 66 -2.822 7.266 9.334 1.00 1.67 H new ATOM 0 HB3 LYS A 66 -4.066 6.831 10.490 1.00 1.67 H new ATOM 0 HG2 LYS A 66 -4.695 5.928 8.384 1.00 1.82 H new ATOM 0 HG3 LYS A 66 -5.798 7.243 8.741 1.00 1.82 H new ATOM 0 HD2 LYS A 66 -3.400 7.868 7.035 1.00 1.83 H new ATOM 0 HD3 LYS A 66 -4.686 6.919 6.317 1.00 1.83 H new ATOM 0 HE2 LYS A 66 -6.228 8.838 7.408 1.00 2.37 H new ATOM 0 HE3 LYS A 66 -4.745 9.766 7.305 1.00 2.37 H new ATOM 0 HZ1 LYS A 66 -6.088 10.040 5.337 1.00 2.49 H new ATOM 0 HZ2 LYS A 66 -4.629 9.267 4.942 1.00 2.49 H new ATOM 0 HZ3 LYS A 66 -6.065 8.368 5.042 1.00 2.49 H new ATOM 994 N ILE A 67 -6.037 8.969 11.363 1.00 2.66 N ATOM 995 CA ILE A 67 -7.416 9.316 11.775 1.00 3.20 C ATOM 996 C ILE A 67 -7.511 9.475 13.296 1.00 3.62 C ATOM 997 O ILE A 67 -6.810 10.368 13.825 1.00 4.55 O ATOM 998 CB ILE A 67 -8.445 8.319 11.175 1.00 3.33 C ATOM 999 CG1 ILE A 67 -8.007 6.840 11.324 1.00 3.17 C ATOM 1000 CG2 ILE A 67 -8.701 8.681 9.700 1.00 3.37 C ATOM 1001 CD1 ILE A 67 -9.062 5.824 10.876 1.00 3.46 C ATOM 1002 OXT ILE A 67 -8.252 8.736 13.981 1.00 3.66 O ATOM 0 H ILE A 67 -5.609 8.296 11.999 1.00 2.66 H new ATOM 0 HA ILE A 67 -7.677 10.290 11.361 1.00 3.20 H new ATOM 0 HB ILE A 67 -9.372 8.411 11.741 1.00 3.33 H new ATOM 0 HG12 ILE A 67 -7.098 6.682 10.744 1.00 3.17 H new ATOM 0 HG13 ILE A 67 -7.757 6.650 12.368 1.00 3.17 H new ATOM 0 HG21 ILE A 67 -9.423 7.984 9.274 1.00 3.37 H new ATOM 0 HG22 ILE A 67 -9.096 9.695 9.637 1.00 3.37 H new ATOM 0 HG23 ILE A 67 -7.766 8.620 9.143 1.00 3.37 H new ATOM 0 HD11 ILE A 67 -8.676 4.814 11.013 1.00 3.46 H new ATOM 0 HD12 ILE A 67 -9.966 5.951 11.472 1.00 3.46 H new ATOM 0 HD13 ILE A 67 -9.296 5.983 9.823 1.00 3.46 H new TER 1014 ILE A 67