USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 436 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 10 ASN : amide:sc= -0.478 K(o=-0.48,f=-12!) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -1.24 F(o=-2.5,f=-1.2) USER MOD Single : A 29 HIS : no HD1:sc= 0.00601 K(o=0.006,f=-0.64) USER MOD Single : A 31 THR OG1 : rot -38:sc= 0.935 USER MOD Single : A 42 ASN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.895 K(o=-0.9,f=-1.5) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -2.02 K(o=-2,f=-2.7) USER MOD Single : A 63 LYS NZ :NH3+ 168:sc= -0.178 (180deg=-0.36) USER MOD Single : A 64 LYS NZ :NH3+ 169:sc=-5.42e-05 (180deg=-0.0767) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 0.902 0.091 -3.761 1.00 1.30 N ATOM 19 CA LYS A 2 0.219 -0.566 -4.869 1.00 24.20 C ATOM 20 C LYS A 2 1.124 -0.647 -6.094 1.00 62.33 C ATOM 21 O LYS A 2 2.040 0.159 -6.257 1.00 63.11 O ATOM 22 CB LYS A 2 -1.067 0.185 -5.220 1.00 62.03 C ATOM 23 CG LYS A 2 -2.128 0.115 -4.136 1.00 23.04 C ATOM 24 CD LYS A 2 -2.507 -1.322 -3.818 1.00 41.24 C ATOM 25 CE LYS A 2 -3.688 -1.388 -2.863 1.00 34.52 C ATOM 26 NZ LYS A 2 -4.980 -1.541 -3.588 1.00 32.21 N ATOM 0 HA LYS A 2 -0.034 -1.580 -4.558 1.00 24.20 H new ATOM 0 HB2 LYS A 2 -0.826 1.230 -5.414 1.00 62.03 H new ATOM 0 HB3 LYS A 2 -1.476 -0.224 -6.144 1.00 62.03 H new ATOM 0 HG2 LYS A 2 -1.760 0.603 -3.234 1.00 23.04 H new ATOM 0 HG3 LYS A 2 -3.014 0.663 -4.457 1.00 23.04 H new ATOM 0 HD2 LYS A 2 -2.754 -1.847 -4.741 1.00 41.24 H new ATOM 0 HD3 LYS A 2 -1.652 -1.836 -3.378 1.00 41.24 H new ATOM 0 HE2 LYS A 2 -3.555 -2.225 -2.178 1.00 34.52 H new ATOM 0 HE3 LYS A 2 -3.716 -0.482 -2.257 1.00 34.52 H new ATOM 0 HZ1 LYS A 2 -5.760 -1.582 -2.902 1.00 32.21 H new ATOM 0 HZ2 LYS A 2 -5.120 -0.729 -4.223 1.00 32.21 H new ATOM 0 HZ3 LYS A 2 -4.963 -2.418 -4.146 1.00 32.21 H new ATOM 40 N LYS A 3 0.861 -1.625 -6.955 1.00 53.30 N ATOM 41 CA LYS A 3 1.649 -1.810 -8.168 1.00 33.13 C ATOM 42 C LYS A 3 0.748 -1.878 -9.397 1.00 30.42 C ATOM 43 O LYS A 3 -0.265 -2.576 -9.398 1.00 30.51 O ATOM 44 CB LYS A 3 2.488 -3.086 -8.065 1.00 55.04 C ATOM 45 CG LYS A 3 3.198 -3.241 -6.732 1.00 61.50 C ATOM 46 CD LYS A 3 4.341 -4.239 -6.822 1.00 72.01 C ATOM 47 CE LYS A 3 4.513 -5.008 -5.521 1.00 71.33 C ATOM 48 NZ LYS A 3 5.629 -5.991 -5.601 1.00 41.24 N ATOM 0 H LYS A 3 0.108 -2.302 -6.835 1.00 53.30 H new ATOM 0 HA LYS A 3 2.314 -0.953 -8.275 1.00 33.13 H new ATOM 0 HB2 LYS A 3 1.842 -3.949 -8.226 1.00 55.04 H new ATOM 0 HB3 LYS A 3 3.229 -3.089 -8.864 1.00 55.04 H new ATOM 0 HG2 LYS A 3 3.583 -2.274 -6.409 1.00 61.50 H new ATOM 0 HG3 LYS A 3 2.486 -3.569 -5.975 1.00 61.50 H new ATOM 0 HD2 LYS A 3 4.152 -4.938 -7.637 1.00 72.01 H new ATOM 0 HD3 LYS A 3 5.266 -3.714 -7.061 1.00 72.01 H new ATOM 0 HE2 LYS A 3 4.703 -4.308 -4.708 1.00 71.33 H new ATOM 0 HE3 LYS A 3 3.586 -5.529 -5.282 1.00 71.33 H new ATOM 0 HZ1 LYS A 3 5.714 -6.494 -4.695 1.00 41.24 H new ATOM 0 HZ2 LYS A 3 5.436 -6.675 -6.360 1.00 41.24 H new ATOM 0 HZ3 LYS A 3 6.518 -5.491 -5.804 1.00 41.24 H new ATOM 62 N GLY A 4 1.125 -1.150 -10.443 1.00 3.40 N ATOM 63 CA GLY A 4 0.341 -1.143 -11.664 1.00 62.11 C ATOM 64 C GLY A 4 1.062 -0.464 -12.812 1.00 74.41 C ATOM 65 O GLY A 4 2.119 0.138 -12.623 1.00 70.00 O ATOM 0 H GLY A 4 1.960 -0.565 -10.467 1.00 3.40 H new ATOM 0 HA2 GLY A 4 0.102 -2.169 -11.945 1.00 62.11 H new ATOM 0 HA3 GLY A 4 -0.605 -0.634 -11.482 1.00 62.11 H new ATOM 69 N THR A 5 0.490 -0.562 -14.008 1.00 72.34 N ATOM 70 CA THR A 5 1.085 0.044 -15.192 1.00 43.41 C ATOM 71 C THR A 5 0.673 1.506 -15.328 1.00 32.43 C ATOM 72 O THR A 5 -0.451 1.878 -14.989 1.00 43.02 O ATOM 73 CB THR A 5 0.684 -0.711 -16.473 1.00 20.41 C ATOM 74 OG1 THR A 5 -0.742 -0.733 -16.602 1.00 61.44 O ATOM 75 CG2 THR A 5 1.218 -2.136 -16.451 1.00 3.42 C ATOM 0 H THR A 5 -0.385 -1.056 -14.182 1.00 72.34 H new ATOM 0 HA THR A 5 2.166 -0.016 -15.067 1.00 43.41 H new ATOM 0 HB THR A 5 1.118 -0.190 -17.326 1.00 20.41 H new ATOM 0 HG1 THR A 5 -0.989 -1.213 -17.420 1.00 61.44 H new ATOM 0 HG21 THR A 5 0.922 -2.650 -17.366 1.00 3.42 H new ATOM 0 HG22 THR A 5 2.306 -2.116 -16.382 1.00 3.42 H new ATOM 0 HG23 THR A 5 0.809 -2.665 -15.590 1.00 3.42 H new ATOM 83 N VAL A 6 1.589 2.331 -15.826 1.00 34.53 N ATOM 84 CA VAL A 6 1.319 3.752 -16.008 1.00 20.22 C ATOM 85 C VAL A 6 0.622 4.013 -17.338 1.00 75.31 C ATOM 86 O VAL A 6 0.856 3.312 -18.323 1.00 43.41 O ATOM 87 CB VAL A 6 2.616 4.581 -15.949 1.00 73.02 C ATOM 88 CG1 VAL A 6 3.185 4.782 -17.345 1.00 53.05 C ATOM 89 CG2 VAL A 6 2.362 5.918 -15.270 1.00 41.42 C ATOM 0 H VAL A 6 2.524 2.039 -16.110 1.00 34.53 H new ATOM 0 HA VAL A 6 0.664 4.057 -15.192 1.00 20.22 H new ATOM 0 HB VAL A 6 3.351 4.033 -15.359 1.00 73.02 H new ATOM 0 HG11 VAL A 6 4.101 5.370 -17.283 1.00 53.05 H new ATOM 0 HG12 VAL A 6 3.405 3.812 -17.791 1.00 53.05 H new ATOM 0 HG13 VAL A 6 2.457 5.308 -17.962 1.00 53.05 H new ATOM 0 HG21 VAL A 6 3.289 6.491 -15.237 1.00 41.42 H new ATOM 0 HG22 VAL A 6 1.611 6.474 -15.831 1.00 41.42 H new ATOM 0 HG23 VAL A 6 2.004 5.748 -14.255 1.00 41.42 H new ATOM 99 N LYS A 7 -0.238 5.026 -17.360 1.00 63.15 N ATOM 100 CA LYS A 7 -0.970 5.383 -18.570 1.00 64.51 C ATOM 101 C LYS A 7 -0.320 6.573 -19.268 1.00 65.45 C ATOM 102 O LYS A 7 -0.351 6.677 -20.495 1.00 0.44 O ATOM 103 CB LYS A 7 -2.426 5.709 -18.232 1.00 40.20 C ATOM 104 CG LYS A 7 -3.356 5.653 -19.431 1.00 72.04 C ATOM 105 CD LYS A 7 -3.817 4.233 -19.713 1.00 71.25 C ATOM 106 CE LYS A 7 -2.866 3.515 -20.659 1.00 4.34 C ATOM 107 NZ LYS A 7 -3.577 2.529 -21.518 1.00 63.13 N ATOM 0 H LYS A 7 -0.445 5.615 -16.553 1.00 63.15 H new ATOM 0 HA LYS A 7 -0.943 4.529 -19.246 1.00 64.51 H new ATOM 0 HB2 LYS A 7 -2.780 5.009 -17.475 1.00 40.20 H new ATOM 0 HB3 LYS A 7 -2.474 6.705 -17.792 1.00 40.20 H new ATOM 0 HG2 LYS A 7 -4.223 6.289 -19.250 1.00 72.04 H new ATOM 0 HG3 LYS A 7 -2.845 6.052 -20.308 1.00 72.04 H new ATOM 0 HD2 LYS A 7 -3.887 3.679 -18.777 1.00 71.25 H new ATOM 0 HD3 LYS A 7 -4.817 4.253 -20.147 1.00 71.25 H new ATOM 0 HE2 LYS A 7 -2.359 4.246 -21.289 1.00 4.34 H new ATOM 0 HE3 LYS A 7 -2.096 3.004 -20.081 1.00 4.34 H new ATOM 0 HZ1 LYS A 7 -2.894 2.061 -22.148 1.00 63.13 H new ATOM 0 HZ2 LYS A 7 -4.039 1.816 -20.918 1.00 63.13 H new ATOM 0 HZ3 LYS A 7 -4.295 3.020 -22.089 1.00 63.13 H new ATOM 121 N TRP A 8 0.269 7.465 -18.481 1.00 5.11 N ATOM 122 CA TRP A 8 0.928 8.647 -19.025 1.00 5.11 C ATOM 123 C TRP A 8 1.631 9.434 -17.924 1.00 24.50 C ATOM 124 O TRP A 8 1.119 9.557 -16.811 1.00 73.54 O ATOM 125 CB TRP A 8 -0.088 9.541 -19.737 1.00 71.44 C ATOM 126 CG TRP A 8 -0.967 10.308 -18.797 1.00 2.15 C ATOM 127 CD1 TRP A 8 -0.639 11.443 -18.111 1.00 32.34 C ATOM 128 CD2 TRP A 8 -2.317 9.995 -18.437 1.00 2.21 C ATOM 129 NE1 TRP A 8 -1.704 11.854 -17.346 1.00 54.02 N ATOM 130 CE2 TRP A 8 -2.746 10.983 -17.529 1.00 41.55 C ATOM 131 CE3 TRP A 8 -3.206 8.978 -18.795 1.00 24.14 C ATOM 132 CZ2 TRP A 8 -4.023 10.981 -16.976 1.00 15.00 C ATOM 133 CZ3 TRP A 8 -4.473 8.977 -18.244 1.00 71.32 C ATOM 134 CH2 TRP A 8 -4.873 9.973 -17.344 1.00 1.13 C ATOM 0 H TRP A 8 0.304 7.393 -17.464 1.00 5.11 H new ATOM 0 HA TRP A 8 1.677 8.315 -19.744 1.00 5.11 H new ATOM 0 HB2 TRP A 8 0.444 10.243 -20.380 1.00 71.44 H new ATOM 0 HB3 TRP A 8 -0.712 8.925 -20.385 1.00 71.44 H new ATOM 0 HD1 TRP A 8 0.317 11.944 -18.162 1.00 32.34 H new ATOM 0 HE1 TRP A 8 -1.717 12.674 -16.740 1.00 54.02 H new ATOM 0 HE3 TRP A 8 -2.908 8.207 -19.490 1.00 24.14 H new ATOM 0 HZ2 TRP A 8 -4.333 11.748 -16.281 1.00 15.00 H new ATOM 0 HZ3 TRP A 8 -5.167 8.194 -18.512 1.00 71.32 H new ATOM 0 HH2 TRP A 8 -5.871 9.945 -16.933 1.00 1.13 H new ATOM 145 N PHE A 9 2.808 9.965 -18.241 1.00 34.32 N ATOM 146 CA PHE A 9 3.581 10.739 -17.277 1.00 42.12 C ATOM 147 C PHE A 9 4.251 11.933 -17.951 1.00 53.13 C ATOM 148 O PHE A 9 5.301 11.797 -18.578 1.00 14.32 O ATOM 149 CB PHE A 9 4.639 9.856 -16.612 1.00 74.52 C ATOM 150 CG PHE A 9 5.513 10.595 -15.640 1.00 15.11 C ATOM 151 CD1 PHE A 9 5.145 10.713 -14.309 1.00 63.10 C ATOM 152 CD2 PHE A 9 6.701 11.172 -16.057 1.00 3.04 C ATOM 153 CE1 PHE A 9 5.947 11.394 -13.413 1.00 23.44 C ATOM 154 CE2 PHE A 9 7.508 11.854 -15.165 1.00 34.45 C ATOM 155 CZ PHE A 9 7.130 11.964 -13.841 1.00 25.45 C ATOM 0 H PHE A 9 3.247 9.873 -19.157 1.00 34.32 H new ATOM 0 HA PHE A 9 2.896 11.110 -16.515 1.00 42.12 H new ATOM 0 HB2 PHE A 9 4.142 9.037 -16.091 1.00 74.52 H new ATOM 0 HB3 PHE A 9 5.265 9.409 -17.384 1.00 74.52 H new ATOM 0 HD1 PHE A 9 4.222 10.268 -13.968 1.00 63.10 H new ATOM 0 HD2 PHE A 9 7.001 11.088 -17.091 1.00 3.04 H new ATOM 0 HE1 PHE A 9 5.649 11.480 -12.379 1.00 23.44 H new ATOM 0 HE2 PHE A 9 8.432 12.300 -15.503 1.00 34.45 H new ATOM 0 HZ PHE A 9 7.759 12.495 -13.141 1.00 25.45 H new ATOM 165 N ASN A 10 3.634 13.103 -17.818 1.00 31.13 N ATOM 166 CA ASN A 10 4.169 14.321 -18.414 1.00 53.45 C ATOM 167 C ASN A 10 5.503 14.699 -17.778 1.00 32.23 C ATOM 168 O ASN A 10 5.580 14.946 -16.575 1.00 0.52 O ATOM 169 CB ASN A 10 3.172 15.471 -18.256 1.00 40.54 C ATOM 170 CG ASN A 10 3.648 16.745 -18.928 1.00 53.21 C ATOM 171 OD1 ASN A 10 4.720 16.778 -19.533 1.00 15.32 O ATOM 172 ND2 ASN A 10 2.850 17.802 -18.824 1.00 63.01 N ATOM 0 H ASN A 10 2.763 13.233 -17.303 1.00 31.13 H new ATOM 0 HA ASN A 10 4.334 14.134 -19.475 1.00 53.45 H new ATOM 0 HB2 ASN A 10 2.212 15.177 -18.680 1.00 40.54 H new ATOM 0 HB3 ASN A 10 3.007 15.662 -17.196 1.00 40.54 H new ATOM 0 HD21 ASN A 10 3.117 18.687 -19.255 1.00 63.01 H new ATOM 0 HD22 ASN A 10 1.970 17.729 -18.313 1.00 63.01 H new ATOM 179 N ALA A 11 6.551 14.741 -18.594 1.00 31.21 N ATOM 180 CA ALA A 11 7.881 15.090 -18.112 1.00 2.45 C ATOM 181 C ALA A 11 8.119 16.594 -18.200 1.00 4.04 C ATOM 182 O ALA A 11 8.945 17.144 -17.472 1.00 24.11 O ATOM 183 CB ALA A 11 8.943 14.339 -18.900 1.00 61.34 C ATOM 0 H ALA A 11 6.504 14.537 -19.592 1.00 31.21 H new ATOM 0 HA ALA A 11 7.949 14.798 -17.064 1.00 2.45 H new ATOM 0 HB1 ALA A 11 9.931 14.610 -18.529 1.00 61.34 H new ATOM 0 HB2 ALA A 11 8.793 13.266 -18.782 1.00 61.34 H new ATOM 0 HB3 ALA A 11 8.867 14.602 -19.955 1.00 61.34 H new ATOM 189 N GLU A 12 7.391 17.253 -19.096 1.00 20.43 N ATOM 190 CA GLU A 12 7.526 18.693 -19.279 1.00 34.02 C ATOM 191 C GLU A 12 7.141 19.442 -18.006 1.00 34.40 C ATOM 192 O GLU A 12 7.764 20.441 -17.647 1.00 20.55 O ATOM 193 CB GLU A 12 6.654 19.165 -20.445 1.00 21.15 C ATOM 194 CG GLU A 12 6.613 20.676 -20.601 1.00 63.33 C ATOM 195 CD GLU A 12 7.985 21.312 -20.484 1.00 32.31 C ATOM 196 OE1 GLU A 12 8.895 20.900 -21.234 1.00 10.15 O ATOM 197 OE2 GLU A 12 8.148 22.220 -19.643 1.00 2.11 O ATOM 0 H GLU A 12 6.702 16.813 -19.706 1.00 20.43 H new ATOM 0 HA GLU A 12 8.570 18.908 -19.505 1.00 34.02 H new ATOM 0 HB2 GLU A 12 7.027 18.723 -21.369 1.00 21.15 H new ATOM 0 HB3 GLU A 12 5.639 18.795 -20.302 1.00 21.15 H new ATOM 0 HG2 GLU A 12 6.182 20.926 -21.571 1.00 63.33 H new ATOM 0 HG3 GLU A 12 5.955 21.098 -19.842 1.00 63.33 H new ATOM 204 N LYS A 13 6.108 18.952 -17.328 1.00 22.30 N ATOM 205 CA LYS A 13 5.638 19.572 -16.095 1.00 24.22 C ATOM 206 C LYS A 13 6.200 18.850 -14.874 1.00 70.53 C ATOM 207 O LYS A 13 6.545 19.477 -13.874 1.00 31.11 O ATOM 208 CB LYS A 13 4.109 19.564 -16.046 1.00 51.03 C ATOM 209 CG LYS A 13 3.464 20.534 -17.021 1.00 64.04 C ATOM 210 CD LYS A 13 3.141 21.861 -16.356 1.00 44.31 C ATOM 211 CE LYS A 13 3.198 23.011 -17.350 1.00 4.41 C ATOM 212 NZ LYS A 13 2.144 22.894 -18.395 1.00 11.21 N ATOM 0 H LYS A 13 5.580 18.127 -17.612 1.00 22.30 H new ATOM 0 HA LYS A 13 5.990 20.603 -16.080 1.00 24.22 H new ATOM 0 HB2 LYS A 13 3.752 18.556 -16.259 1.00 51.03 H new ATOM 0 HB3 LYS A 13 3.785 19.809 -15.035 1.00 51.03 H new ATOM 0 HG2 LYS A 13 4.133 20.702 -17.865 1.00 64.04 H new ATOM 0 HG3 LYS A 13 2.550 20.095 -17.422 1.00 64.04 H new ATOM 0 HD2 LYS A 13 2.148 21.813 -15.910 1.00 44.31 H new ATOM 0 HD3 LYS A 13 3.846 22.044 -15.545 1.00 44.31 H new ATOM 0 HE2 LYS A 13 3.080 23.956 -16.819 1.00 4.41 H new ATOM 0 HE3 LYS A 13 4.179 23.032 -17.825 1.00 4.41 H new ATOM 0 HZ1 LYS A 13 2.217 23.696 -19.053 1.00 11.21 H new ATOM 0 HZ2 LYS A 13 2.272 22.005 -18.919 1.00 11.21 H new ATOM 0 HZ3 LYS A 13 1.207 22.899 -17.945 1.00 11.21 H new ATOM 226 N GLY A 14 6.290 17.526 -14.965 1.00 22.02 N ATOM 227 CA GLY A 14 6.812 16.741 -13.862 1.00 30.25 C ATOM 228 C GLY A 14 5.715 16.074 -13.055 1.00 65.31 C ATOM 229 O GLY A 14 5.742 16.092 -11.824 1.00 61.43 O ATOM 0 H GLY A 14 6.011 16.984 -15.783 1.00 22.02 H new ATOM 0 HA2 GLY A 14 7.488 15.979 -14.250 1.00 30.25 H new ATOM 0 HA3 GLY A 14 7.400 17.385 -13.208 1.00 30.25 H new ATOM 233 N TYR A 15 4.748 15.485 -13.749 1.00 52.10 N ATOM 234 CA TYR A 15 3.635 14.813 -13.090 1.00 33.25 C ATOM 235 C TYR A 15 3.073 13.699 -13.968 1.00 51.43 C ATOM 236 O TYR A 15 3.404 13.597 -15.149 1.00 3.43 O ATOM 237 CB TYR A 15 2.532 15.818 -12.753 1.00 73.20 C ATOM 238 CG TYR A 15 1.719 16.250 -13.953 1.00 24.41 C ATOM 239 CD1 TYR A 15 0.606 15.525 -14.360 1.00 33.14 C ATOM 240 CD2 TYR A 15 2.066 17.381 -14.680 1.00 53.45 C ATOM 241 CE1 TYR A 15 -0.139 15.915 -15.456 1.00 13.14 C ATOM 242 CE2 TYR A 15 1.326 17.780 -15.777 1.00 32.12 C ATOM 243 CZ TYR A 15 0.224 17.043 -16.161 1.00 5.54 C ATOM 244 OH TYR A 15 -0.514 17.436 -17.253 1.00 53.30 O ATOM 0 H TYR A 15 4.712 15.459 -14.768 1.00 52.10 H new ATOM 0 HA TYR A 15 4.008 14.369 -12.167 1.00 33.25 H new ATOM 0 HB2 TYR A 15 1.865 15.378 -12.012 1.00 73.20 H new ATOM 0 HB3 TYR A 15 2.982 16.698 -12.294 1.00 73.20 H new ATOM 0 HD1 TYR A 15 0.318 14.641 -13.810 1.00 33.14 H new ATOM 0 HD2 TYR A 15 2.929 17.959 -14.383 1.00 53.45 H new ATOM 0 HE1 TYR A 15 -1.001 15.339 -15.759 1.00 13.14 H new ATOM 0 HE2 TYR A 15 1.608 18.663 -16.331 1.00 32.12 H new ATOM 0 HH TYR A 15 -0.125 18.250 -17.635 1.00 53.30 H new ATOM 254 N GLY A 16 2.218 12.866 -13.382 1.00 65.14 N ATOM 255 CA GLY A 16 1.623 11.771 -14.125 1.00 72.24 C ATOM 256 C GLY A 16 0.585 11.018 -13.317 1.00 12.34 C ATOM 257 O GLY A 16 0.315 11.362 -12.166 1.00 2.24 O ATOM 0 H GLY A 16 1.927 12.930 -12.406 1.00 65.14 H new ATOM 0 HA2 GLY A 16 1.160 12.161 -15.032 1.00 72.24 H new ATOM 0 HA3 GLY A 16 2.406 11.081 -14.438 1.00 72.24 H new ATOM 261 N PHE A 17 -0.001 9.989 -13.920 1.00 1.22 N ATOM 262 CA PHE A 17 -1.018 9.187 -13.249 1.00 4.51 C ATOM 263 C PHE A 17 -0.857 7.709 -13.590 1.00 70.13 C ATOM 264 O PHE A 17 -0.817 7.332 -14.762 1.00 54.50 O ATOM 265 CB PHE A 17 -2.417 9.665 -13.644 1.00 64.32 C ATOM 266 CG PHE A 17 -2.914 10.815 -12.817 1.00 5.45 C ATOM 267 CD1 PHE A 17 -2.365 12.079 -12.963 1.00 42.21 C ATOM 268 CD2 PHE A 17 -3.930 10.633 -11.892 1.00 44.34 C ATOM 269 CE1 PHE A 17 -2.820 13.139 -12.202 1.00 42.41 C ATOM 270 CE2 PHE A 17 -4.389 11.690 -11.129 1.00 31.12 C ATOM 271 CZ PHE A 17 -3.834 12.945 -11.285 1.00 20.12 C ATOM 0 H PHE A 17 0.211 9.691 -14.872 1.00 1.22 H new ATOM 0 HA PHE A 17 -0.891 9.309 -12.173 1.00 4.51 H new ATOM 0 HB2 PHE A 17 -2.409 9.960 -14.693 1.00 64.32 H new ATOM 0 HB3 PHE A 17 -3.116 8.833 -13.552 1.00 64.32 H new ATOM 0 HD1 PHE A 17 -1.573 12.237 -13.680 1.00 42.21 H new ATOM 0 HD2 PHE A 17 -4.368 9.654 -11.766 1.00 44.34 H new ATOM 0 HE1 PHE A 17 -2.383 14.119 -12.324 1.00 42.41 H new ATOM 0 HE2 PHE A 17 -5.181 11.535 -10.411 1.00 31.12 H new ATOM 0 HZ PHE A 17 -4.192 13.773 -10.691 1.00 20.12 H new ATOM 281 N ILE A 18 -0.765 6.877 -12.559 1.00 24.52 N ATOM 282 CA ILE A 18 -0.609 5.440 -12.749 1.00 22.21 C ATOM 283 C ILE A 18 -1.944 4.718 -12.604 1.00 54.25 C ATOM 284 O ILE A 18 -2.829 5.169 -11.877 1.00 43.43 O ATOM 285 CB ILE A 18 0.395 4.844 -11.744 1.00 12.52 C ATOM 286 CG1 ILE A 18 1.738 5.571 -11.839 1.00 52.44 C ATOM 287 CG2 ILE A 18 0.574 3.354 -11.994 1.00 10.54 C ATOM 288 CD1 ILE A 18 2.551 5.508 -10.566 1.00 23.03 C ATOM 0 H ILE A 18 -0.796 7.173 -11.583 1.00 24.52 H new ATOM 0 HA ILE A 18 -0.228 5.296 -13.760 1.00 22.21 H new ATOM 0 HB ILE A 18 0.001 4.979 -10.737 1.00 12.52 H new ATOM 0 HG12 ILE A 18 2.319 5.138 -12.653 1.00 52.44 H new ATOM 0 HG13 ILE A 18 1.559 6.615 -12.095 1.00 52.44 H new ATOM 0 HG21 ILE A 18 1.286 2.948 -11.276 1.00 10.54 H new ATOM 0 HG22 ILE A 18 -0.385 2.848 -11.880 1.00 10.54 H new ATOM 0 HG23 ILE A 18 0.949 3.197 -13.005 1.00 10.54 H new ATOM 0 HD11 ILE A 18 3.490 6.044 -10.707 1.00 23.03 H new ATOM 0 HD12 ILE A 18 1.989 5.967 -9.752 1.00 23.03 H new ATOM 0 HD13 ILE A 18 2.761 4.467 -10.320 1.00 23.03 H new ATOM 300 N GLN A 19 -2.082 3.594 -13.301 1.00 1.42 N ATOM 301 CA GLN A 19 -3.310 2.810 -13.249 1.00 24.42 C ATOM 302 C GLN A 19 -3.027 1.388 -12.774 1.00 73.13 C ATOM 303 O GLN A 19 -2.186 0.691 -13.341 1.00 33.31 O ATOM 304 CB GLN A 19 -3.978 2.777 -14.624 1.00 40.54 C ATOM 305 CG GLN A 19 -3.914 4.105 -15.363 1.00 33.32 C ATOM 306 CD GLN A 19 -4.352 5.273 -14.502 1.00 10.22 C ATOM 307 OE1 GLN A 19 -3.542 6.325 -14.474 1.00 71.54 O flip ATOM 308 NE2 GLN A 19 -5.407 5.232 -13.868 1.00 25.31 N flip ATOM 0 H GLN A 19 -1.359 3.207 -13.908 1.00 1.42 H new ATOM 0 HA GLN A 19 -3.985 3.285 -12.537 1.00 24.42 H new ATOM 0 HB2 GLN A 19 -3.501 2.009 -15.232 1.00 40.54 H new ATOM 0 HB3 GLN A 19 -5.022 2.487 -14.505 1.00 40.54 H new ATOM 0 HG2 GLN A 19 -2.894 4.275 -15.709 1.00 33.32 H new ATOM 0 HG3 GLN A 19 -4.547 4.054 -16.249 1.00 33.32 H new ATOM 0 HE21 GLN A 19 -6.000 4.404 -13.918 1.00 25.31 H new ATOM 0 HE22 GLN A 19 -5.688 6.026 -13.293 1.00 25.31 H new ATOM 385 N ASP A 25 -6.950 6.202 -9.588 1.00 25.13 N ATOM 386 CA ASP A 25 -6.475 7.551 -9.874 1.00 60.22 C ATOM 387 C ASP A 25 -5.455 8.001 -8.833 1.00 20.41 C ATOM 388 O ASP A 25 -5.818 8.508 -7.771 1.00 71.44 O ATOM 389 CB ASP A 25 -7.649 8.530 -9.912 1.00 52.14 C ATOM 390 CG ASP A 25 -8.698 8.218 -8.863 1.00 61.21 C ATOM 391 OD1 ASP A 25 -8.460 8.527 -7.677 1.00 54.40 O ATOM 392 OD2 ASP A 25 -9.756 7.663 -9.228 1.00 1.11 O ATOM 0 HA ASP A 25 -5.990 7.539 -10.850 1.00 60.22 H new ATOM 0 HB2 ASP A 25 -7.278 9.544 -9.760 1.00 52.14 H new ATOM 0 HB3 ASP A 25 -8.108 8.503 -10.900 1.00 52.14 H new ATOM 397 N VAL A 26 -4.177 7.810 -9.143 1.00 45.54 N ATOM 398 CA VAL A 26 -3.104 8.196 -8.235 1.00 5.51 C ATOM 399 C VAL A 26 -2.315 9.378 -8.787 1.00 4.41 C ATOM 400 O VAL A 26 -2.085 9.477 -9.992 1.00 63.44 O ATOM 401 CB VAL A 26 -2.138 7.025 -7.977 1.00 20.44 C ATOM 402 CG1 VAL A 26 -0.816 7.254 -8.693 1.00 60.21 C ATOM 403 CG2 VAL A 26 -1.919 6.835 -6.483 1.00 64.23 C ATOM 0 H VAL A 26 -3.859 7.390 -10.017 1.00 45.54 H new ATOM 0 HA VAL A 26 -3.574 8.484 -7.295 1.00 5.51 H new ATOM 0 HB VAL A 26 -2.585 6.114 -8.375 1.00 20.44 H new ATOM 0 HG11 VAL A 26 -0.147 6.416 -8.498 1.00 60.21 H new ATOM 0 HG12 VAL A 26 -0.993 7.336 -9.765 1.00 60.21 H new ATOM 0 HG13 VAL A 26 -0.360 8.175 -8.329 1.00 60.21 H new ATOM 0 HG21 VAL A 26 -1.234 6.003 -6.319 1.00 64.23 H new ATOM 0 HG22 VAL A 26 -1.494 7.745 -6.059 1.00 64.23 H new ATOM 0 HG23 VAL A 26 -2.872 6.621 -6.000 1.00 64.23 H new ATOM 413 N PHE A 27 -1.901 10.274 -7.897 1.00 14.43 N ATOM 414 CA PHE A 27 -1.138 11.451 -8.294 1.00 42.45 C ATOM 415 C PHE A 27 0.356 11.232 -8.070 1.00 55.20 C ATOM 416 O PHE A 27 0.806 11.058 -6.938 1.00 34.55 O ATOM 417 CB PHE A 27 -1.608 12.679 -7.512 1.00 1.14 C ATOM 418 CG PHE A 27 -1.554 13.953 -8.305 1.00 41.05 C ATOM 419 CD1 PHE A 27 -0.438 14.265 -9.065 1.00 24.12 C ATOM 420 CD2 PHE A 27 -2.620 14.838 -8.293 1.00 4.31 C ATOM 421 CE1 PHE A 27 -0.385 15.437 -9.795 1.00 72.24 C ATOM 422 CE2 PHE A 27 -2.573 16.012 -9.022 1.00 71.30 C ATOM 423 CZ PHE A 27 -1.455 16.311 -9.775 1.00 63.31 C ATOM 0 H PHE A 27 -2.081 10.207 -6.895 1.00 14.43 H new ATOM 0 HA PHE A 27 -1.307 11.620 -9.357 1.00 42.45 H new ATOM 0 HB2 PHE A 27 -2.631 12.514 -7.174 1.00 1.14 H new ATOM 0 HB3 PHE A 27 -0.991 12.789 -6.620 1.00 1.14 H new ATOM 0 HD1 PHE A 27 0.400 13.584 -9.087 1.00 24.12 H new ATOM 0 HD2 PHE A 27 -3.498 14.608 -7.707 1.00 4.31 H new ATOM 0 HE1 PHE A 27 0.492 15.670 -10.381 1.00 72.24 H new ATOM 0 HE2 PHE A 27 -3.410 16.694 -9.002 1.00 71.30 H new ATOM 0 HZ PHE A 27 -1.417 17.226 -10.347 1.00 63.31 H new ATOM 433 N VAL A 28 1.119 11.242 -9.158 1.00 42.30 N ATOM 434 CA VAL A 28 2.562 11.045 -9.081 1.00 52.43 C ATOM 435 C VAL A 28 3.311 12.237 -9.668 1.00 20.34 C ATOM 436 O VAL A 28 2.884 12.824 -10.662 1.00 51.30 O ATOM 437 CB VAL A 28 2.994 9.766 -9.822 1.00 52.13 C ATOM 438 CG1 VAL A 28 1.958 8.668 -9.640 1.00 74.41 C ATOM 439 CG2 VAL A 28 3.221 10.057 -11.298 1.00 71.42 C ATOM 0 H VAL A 28 0.762 11.384 -10.103 1.00 42.30 H new ATOM 0 HA VAL A 28 2.812 10.946 -8.025 1.00 52.43 H new ATOM 0 HB VAL A 28 3.935 9.419 -9.395 1.00 52.13 H new ATOM 0 HG11 VAL A 28 2.280 7.772 -10.171 1.00 74.41 H new ATOM 0 HG12 VAL A 28 1.850 8.442 -8.579 1.00 74.41 H new ATOM 0 HG13 VAL A 28 1.000 9.002 -10.040 1.00 74.41 H new ATOM 0 HG21 VAL A 28 3.526 9.142 -11.807 1.00 71.42 H new ATOM 0 HG22 VAL A 28 2.297 10.428 -11.742 1.00 71.42 H new ATOM 0 HG23 VAL A 28 4.003 10.809 -11.405 1.00 71.42 H new ATOM 449 N HIS A 29 4.432 12.588 -9.045 1.00 52.54 N ATOM 450 CA HIS A 29 5.242 13.710 -9.506 1.00 44.13 C ATOM 451 C HIS A 29 6.674 13.265 -9.792 1.00 35.12 C ATOM 452 O HIS A 29 7.120 12.226 -9.304 1.00 45.52 O ATOM 453 CB HIS A 29 5.242 14.829 -8.464 1.00 62.03 C ATOM 454 CG HIS A 29 4.195 15.872 -8.705 1.00 75.24 C ATOM 455 ND1 HIS A 29 4.478 17.219 -8.786 1.00 31.15 N ATOM 456 CD2 HIS A 29 2.858 15.759 -8.886 1.00 31.41 C ATOM 457 CE1 HIS A 29 3.361 17.889 -9.003 1.00 54.32 C ATOM 458 NE2 HIS A 29 2.363 17.026 -9.069 1.00 11.43 N ATOM 0 H HIS A 29 4.799 12.112 -8.221 1.00 52.54 H new ATOM 0 HA HIS A 29 4.805 14.086 -10.431 1.00 44.13 H new ATOM 0 HB2 HIS A 29 5.089 14.394 -7.476 1.00 62.03 H new ATOM 0 HB3 HIS A 29 6.222 15.305 -8.455 1.00 62.03 H new ATOM 0 HD2 HIS A 29 2.287 14.842 -8.886 1.00 31.41 H new ATOM 0 HE1 HIS A 29 3.278 18.961 -9.109 1.00 54.32 H new ATOM 0 HE2 HIS A 29 1.384 17.263 -9.230 1.00 11.43 H new ATOM 466 N PHE A 30 7.387 14.057 -10.585 1.00 62.23 N ATOM 467 CA PHE A 30 8.767 13.743 -10.937 1.00 42.32 C ATOM 468 C PHE A 30 9.626 13.589 -9.686 1.00 2.45 C ATOM 469 O PHE A 30 10.685 12.961 -9.718 1.00 34.55 O ATOM 470 CB PHE A 30 9.348 14.837 -11.836 1.00 75.14 C ATOM 471 CG PHE A 30 9.724 16.087 -11.093 1.00 65.43 C ATOM 472 CD1 PHE A 30 8.748 16.929 -10.587 1.00 73.22 C ATOM 473 CD2 PHE A 30 11.056 16.419 -10.901 1.00 52.35 C ATOM 474 CE1 PHE A 30 9.091 18.079 -9.903 1.00 1.45 C ATOM 475 CE2 PHE A 30 11.405 17.568 -10.217 1.00 42.24 C ATOM 476 CZ PHE A 30 10.422 18.400 -9.718 1.00 72.14 C ATOM 0 H PHE A 30 7.033 14.921 -10.996 1.00 62.23 H new ATOM 0 HA PHE A 30 8.771 12.797 -11.478 1.00 42.32 H new ATOM 0 HB2 PHE A 30 10.230 14.448 -12.345 1.00 75.14 H new ATOM 0 HB3 PHE A 30 8.619 15.088 -12.607 1.00 75.14 H new ATOM 0 HD1 PHE A 30 7.706 16.684 -10.729 1.00 73.22 H new ATOM 0 HD2 PHE A 30 11.829 15.773 -11.290 1.00 52.35 H new ATOM 0 HE1 PHE A 30 8.320 18.727 -9.513 1.00 1.45 H new ATOM 0 HE2 PHE A 30 12.446 17.815 -10.073 1.00 42.24 H new ATOM 0 HZ PHE A 30 10.693 19.299 -9.185 1.00 72.14 H new ATOM 486 N THR A 31 9.163 14.169 -8.582 1.00 42.13 N ATOM 487 CA THR A 31 9.888 14.099 -7.320 1.00 63.20 C ATOM 488 C THR A 31 9.378 12.951 -6.456 1.00 64.02 C ATOM 489 O THR A 31 9.588 12.934 -5.244 1.00 34.24 O ATOM 490 CB THR A 31 9.768 15.415 -6.529 1.00 35.23 C ATOM 491 OG1 THR A 31 10.610 15.370 -5.372 1.00 23.11 O ATOM 492 CG2 THR A 31 8.328 15.661 -6.104 1.00 74.31 C ATOM 0 H THR A 31 8.289 14.692 -8.537 1.00 42.13 H new ATOM 0 HA THR A 31 10.936 13.927 -7.567 1.00 63.20 H new ATOM 0 HB THR A 31 10.085 16.232 -7.177 1.00 35.23 H new ATOM 0 HG1 THR A 31 10.589 14.469 -4.987 1.00 23.11 H new ATOM 0 HG21 THR A 31 8.268 16.596 -5.547 1.00 74.31 H new ATOM 0 HG22 THR A 31 7.693 15.724 -6.988 1.00 74.31 H new ATOM 0 HG23 THR A 31 7.990 14.840 -5.472 1.00 74.31 H new ATOM 500 N ALA A 32 8.709 11.993 -7.089 1.00 32.25 N ATOM 501 CA ALA A 32 8.171 10.839 -6.377 1.00 44.54 C ATOM 502 C ALA A 32 8.788 9.542 -6.890 1.00 52.31 C ATOM 503 O ALA A 32 8.826 8.539 -6.178 1.00 24.41 O ATOM 504 CB ALA A 32 6.657 10.795 -6.512 1.00 15.41 C ATOM 0 H ALA A 32 8.526 11.993 -8.093 1.00 32.25 H new ATOM 0 HA ALA A 32 8.428 10.941 -5.323 1.00 44.54 H new ATOM 0 HB1 ALA A 32 6.269 9.929 -5.976 1.00 15.41 H new ATOM 0 HB2 ALA A 32 6.228 11.704 -6.091 1.00 15.41 H new ATOM 0 HB3 ALA A 32 6.388 10.720 -7.566 1.00 15.41 H new ATOM 510 N ILE A 33 9.268 9.570 -8.129 1.00 11.02 N ATOM 511 CA ILE A 33 9.883 8.396 -8.736 1.00 34.13 C ATOM 512 C ILE A 33 11.232 8.088 -8.095 1.00 14.44 C ATOM 513 O ILE A 33 12.120 8.939 -8.059 1.00 24.45 O ATOM 514 CB ILE A 33 10.078 8.583 -10.252 1.00 1.12 C ATOM 515 CG1 ILE A 33 8.723 8.699 -10.952 1.00 72.14 C ATOM 516 CG2 ILE A 33 10.882 7.427 -10.829 1.00 12.31 C ATOM 517 CD1 ILE A 33 8.157 10.102 -10.945 1.00 71.33 C ATOM 0 H ILE A 33 9.243 10.392 -8.732 1.00 11.02 H new ATOM 0 HA ILE A 33 9.204 7.561 -8.566 1.00 34.13 H new ATOM 0 HB ILE A 33 10.633 9.506 -10.421 1.00 1.12 H new ATOM 0 HG12 ILE A 33 8.826 8.363 -11.984 1.00 72.14 H new ATOM 0 HG13 ILE A 33 8.014 8.028 -10.467 1.00 72.14 H new ATOM 0 HG21 ILE A 33 11.012 7.573 -11.901 1.00 12.31 H new ATOM 0 HG22 ILE A 33 11.859 7.387 -10.348 1.00 12.31 H new ATOM 0 HG23 ILE A 33 10.352 6.491 -10.652 1.00 12.31 H new ATOM 0 HD11 ILE A 33 7.196 10.109 -11.458 1.00 71.33 H new ATOM 0 HD12 ILE A 33 8.021 10.434 -9.916 1.00 71.33 H new ATOM 0 HD13 ILE A 33 8.846 10.775 -11.456 1.00 71.33 H new ATOM 529 N GLU A 34 11.377 6.867 -7.591 1.00 71.55 N ATOM 530 CA GLU A 34 12.619 6.447 -6.953 1.00 33.23 C ATOM 531 C GLU A 34 13.616 5.934 -7.987 1.00 63.22 C ATOM 532 O GLU A 34 13.711 4.731 -8.230 1.00 43.22 O ATOM 533 CB GLU A 34 12.341 5.359 -5.913 1.00 0.43 C ATOM 534 CG GLU A 34 11.219 5.710 -4.950 1.00 75.25 C ATOM 535 CD GLU A 34 11.689 5.794 -3.511 1.00 73.23 C ATOM 536 OE1 GLU A 34 12.321 4.827 -3.037 1.00 61.21 O ATOM 537 OE2 GLU A 34 11.424 6.825 -2.859 1.00 45.44 O ATOM 0 H GLU A 34 10.650 6.152 -7.612 1.00 71.55 H new ATOM 0 HA GLU A 34 13.053 7.314 -6.455 1.00 33.23 H new ATOM 0 HB2 GLU A 34 12.090 4.432 -6.428 1.00 0.43 H new ATOM 0 HB3 GLU A 34 13.251 5.171 -5.344 1.00 0.43 H new ATOM 0 HG2 GLU A 34 10.781 6.665 -5.241 1.00 75.25 H new ATOM 0 HG3 GLU A 34 10.431 4.961 -5.028 1.00 75.25 H new ATOM 650 N ASN A 42 7.880 5.187 -18.007 1.00 54.41 N ATOM 651 CA ASN A 42 7.575 4.718 -19.354 1.00 31.01 C ATOM 652 C ASN A 42 6.086 4.422 -19.503 1.00 14.31 C ATOM 653 O ASN A 42 5.515 3.657 -18.727 1.00 73.31 O ATOM 654 CB ASN A 42 8.390 3.464 -19.676 1.00 20.21 C ATOM 655 CG ASN A 42 9.835 3.783 -20.008 1.00 71.13 C ATOM 656 OD1 ASN A 42 10.262 3.657 -21.156 1.00 72.21 O ATOM 657 ND2 ASN A 42 10.595 4.199 -19.002 1.00 64.41 N ATOM 0 HA ASN A 42 7.842 5.508 -20.056 1.00 31.01 H new ATOM 0 HB2 ASN A 42 8.357 2.784 -18.825 1.00 20.21 H new ATOM 0 HB3 ASN A 42 7.933 2.943 -20.518 1.00 20.21 H new ATOM 0 HD21 ASN A 42 11.575 4.429 -19.165 1.00 64.41 H new ATOM 0 HD22 ASN A 42 10.199 4.289 -18.066 1.00 64.41 H new ATOM 664 N GLU A 43 5.464 5.035 -20.506 1.00 33.52 N ATOM 665 CA GLU A 43 4.041 4.837 -20.756 1.00 32.41 C ATOM 666 C GLU A 43 3.749 3.382 -21.114 1.00 54.32 C ATOM 667 O GLU A 43 4.295 2.847 -22.078 1.00 1.13 O ATOM 668 CB GLU A 43 3.566 5.756 -21.883 1.00 14.33 C ATOM 669 CG GLU A 43 2.175 5.422 -22.396 1.00 20.14 C ATOM 670 CD GLU A 43 1.733 6.337 -23.521 1.00 14.01 C ATOM 671 OE1 GLU A 43 1.601 7.555 -23.279 1.00 64.01 O ATOM 672 OE2 GLU A 43 1.518 5.834 -24.644 1.00 0.31 O ATOM 0 H GLU A 43 5.923 5.672 -21.158 1.00 33.52 H new ATOM 0 HA GLU A 43 3.500 5.084 -19.843 1.00 32.41 H new ATOM 0 HB2 GLU A 43 3.575 6.787 -21.528 1.00 14.33 H new ATOM 0 HB3 GLU A 43 4.273 5.697 -22.711 1.00 14.33 H new ATOM 0 HG2 GLU A 43 2.159 4.389 -22.745 1.00 20.14 H new ATOM 0 HG3 GLU A 43 1.462 5.492 -21.574 1.00 20.14 H new ATOM 679 N GLY A 44 2.882 2.748 -20.330 1.00 2.12 N ATOM 680 CA GLY A 44 2.532 1.362 -20.579 1.00 64.03 C ATOM 681 C GLY A 44 3.434 0.394 -19.839 1.00 13.23 C ATOM 682 O GLY A 44 3.304 -0.821 -19.985 1.00 53.55 O ATOM 0 H GLY A 44 2.416 3.170 -19.527 1.00 2.12 H new ATOM 0 HA2 GLY A 44 1.498 1.192 -20.279 1.00 64.03 H new ATOM 0 HA3 GLY A 44 2.590 1.162 -21.649 1.00 64.03 H new ATOM 686 N GLU A 45 4.351 0.934 -19.042 1.00 62.30 N ATOM 687 CA GLU A 45 5.279 0.108 -18.278 1.00 42.21 C ATOM 688 C GLU A 45 4.761 -0.125 -16.862 1.00 33.20 C ATOM 689 O GLU A 45 3.948 0.646 -16.352 1.00 35.05 O ATOM 690 CB GLU A 45 6.659 0.768 -18.226 1.00 32.24 C ATOM 691 CG GLU A 45 7.693 -0.044 -17.463 1.00 51.34 C ATOM 692 CD GLU A 45 9.085 0.549 -17.558 1.00 43.22 C ATOM 693 OE1 GLU A 45 9.695 0.459 -18.645 1.00 11.35 O ATOM 694 OE2 GLU A 45 9.565 1.102 -16.547 1.00 3.50 O ATOM 0 H GLU A 45 4.471 1.938 -18.909 1.00 62.30 H new ATOM 0 HA GLU A 45 5.364 -0.857 -18.778 1.00 42.21 H new ATOM 0 HB2 GLU A 45 7.014 0.929 -19.244 1.00 32.24 H new ATOM 0 HB3 GLU A 45 6.566 1.750 -17.762 1.00 32.24 H new ATOM 0 HG2 GLU A 45 7.399 -0.107 -16.415 1.00 51.34 H new ATOM 0 HG3 GLU A 45 7.709 -1.062 -17.851 1.00 51.34 H new ATOM 701 N HIS A 46 5.237 -1.195 -16.233 1.00 11.25 N ATOM 702 CA HIS A 46 4.822 -1.531 -14.875 1.00 40.21 C ATOM 703 C HIS A 46 5.676 -0.793 -13.848 1.00 33.21 C ATOM 704 O HIS A 46 6.892 -0.683 -14.001 1.00 23.23 O ATOM 705 CB HIS A 46 4.920 -3.040 -14.648 1.00 0.40 C ATOM 706 CG HIS A 46 4.445 -3.853 -15.813 1.00 5.32 C ATOM 707 ND1 HIS A 46 3.213 -4.471 -15.847 1.00 4.10 N ATOM 708 CD2 HIS A 46 5.045 -4.146 -16.990 1.00 72.25 C ATOM 709 CE1 HIS A 46 3.076 -5.111 -16.994 1.00 40.15 C ATOM 710 NE2 HIS A 46 4.173 -4.929 -17.707 1.00 24.32 N ATOM 0 H HIS A 46 5.910 -1.844 -16.641 1.00 11.25 H new ATOM 0 HA HIS A 46 3.785 -1.219 -14.750 1.00 40.21 H new ATOM 0 HB2 HIS A 46 5.956 -3.300 -14.432 1.00 0.40 H new ATOM 0 HB3 HIS A 46 4.335 -3.305 -13.768 1.00 0.40 H new ATOM 0 HD2 HIS A 46 6.026 -3.824 -17.307 1.00 72.25 H new ATOM 0 HE1 HIS A 46 2.213 -5.686 -17.298 1.00 40.15 H new ATOM 0 HE2 HIS A 46 4.345 -5.308 -18.638 1.00 24.32 H new ATOM 718 N VAL A 47 5.030 -0.289 -12.801 1.00 52.23 N ATOM 719 CA VAL A 47 5.729 0.438 -11.749 1.00 5.02 C ATOM 720 C VAL A 47 4.923 0.443 -10.455 1.00 22.21 C ATOM 721 O VAL A 47 3.701 0.581 -10.475 1.00 33.41 O ATOM 722 CB VAL A 47 6.017 1.892 -12.167 1.00 3.21 C ATOM 723 CG1 VAL A 47 7.181 1.946 -13.145 1.00 55.45 C ATOM 724 CG2 VAL A 47 4.774 2.529 -12.768 1.00 53.33 C ATOM 0 H VAL A 47 4.023 -0.371 -12.659 1.00 52.23 H new ATOM 0 HA VAL A 47 6.674 -0.078 -11.583 1.00 5.02 H new ATOM 0 HB VAL A 47 6.294 2.459 -11.279 1.00 3.21 H new ATOM 0 HG11 VAL A 47 7.370 2.981 -13.429 1.00 55.45 H new ATOM 0 HG12 VAL A 47 8.072 1.531 -12.674 1.00 55.45 H new ATOM 0 HG13 VAL A 47 6.937 1.365 -14.034 1.00 55.45 H new ATOM 0 HG21 VAL A 47 4.995 3.556 -13.058 1.00 53.33 H new ATOM 0 HG22 VAL A 47 4.464 1.963 -13.646 1.00 53.33 H new ATOM 0 HG23 VAL A 47 3.971 2.525 -12.031 1.00 53.33 H new ATOM 734 N GLU A 48 5.617 0.292 -9.331 1.00 61.00 N ATOM 735 CA GLU A 48 4.965 0.279 -8.027 1.00 75.21 C ATOM 736 C GLU A 48 5.007 1.662 -7.383 1.00 61.43 C ATOM 737 O GLU A 48 6.074 2.259 -7.240 1.00 51.52 O ATOM 738 CB GLU A 48 5.634 -0.745 -7.107 1.00 53.25 C ATOM 739 CG GLU A 48 5.325 -0.534 -5.635 1.00 14.31 C ATOM 740 CD GLU A 48 5.881 -1.638 -4.758 1.00 30.52 C ATOM 741 OE1 GLU A 48 6.739 -2.406 -5.244 1.00 15.34 O ATOM 742 OE2 GLU A 48 5.459 -1.736 -3.587 1.00 22.34 O ATOM 0 H GLU A 48 6.630 0.177 -9.298 1.00 61.00 H new ATOM 0 HA GLU A 48 3.922 -0.002 -8.174 1.00 75.21 H new ATOM 0 HB2 GLU A 48 5.313 -1.746 -7.397 1.00 53.25 H new ATOM 0 HB3 GLU A 48 6.713 -0.701 -7.253 1.00 53.25 H new ATOM 0 HG2 GLU A 48 5.738 0.422 -5.314 1.00 14.31 H new ATOM 0 HG3 GLU A 48 4.245 -0.476 -5.499 1.00 14.31 H new ATOM 749 N PHE A 49 3.839 2.164 -6.997 1.00 41.33 N ATOM 750 CA PHE A 49 3.742 3.477 -6.370 1.00 54.22 C ATOM 751 C PHE A 49 3.182 3.364 -4.955 1.00 73.13 C ATOM 752 O PHE A 49 2.336 2.514 -4.678 1.00 41.11 O ATOM 753 CB PHE A 49 2.856 4.402 -7.208 1.00 65.15 C ATOM 754 CG PHE A 49 1.536 3.792 -7.581 1.00 74.40 C ATOM 755 CD1 PHE A 49 1.439 2.914 -8.649 1.00 25.23 C ATOM 756 CD2 PHE A 49 0.390 4.096 -6.864 1.00 11.22 C ATOM 757 CE1 PHE A 49 0.226 2.350 -8.994 1.00 55.10 C ATOM 758 CE2 PHE A 49 -0.827 3.535 -7.204 1.00 44.31 C ATOM 759 CZ PHE A 49 -0.909 2.662 -8.271 1.00 51.32 C ATOM 0 H PHE A 49 2.947 1.682 -7.107 1.00 41.33 H new ATOM 0 HA PHE A 49 4.745 3.899 -6.313 1.00 54.22 H new ATOM 0 HB2 PHE A 49 2.678 5.323 -6.652 1.00 65.15 H new ATOM 0 HB3 PHE A 49 3.390 4.677 -8.118 1.00 65.15 H new ATOM 0 HD1 PHE A 49 2.323 2.668 -9.219 1.00 25.23 H new ATOM 0 HD2 PHE A 49 0.448 4.779 -6.030 1.00 11.22 H new ATOM 0 HE1 PHE A 49 0.165 1.666 -9.828 1.00 55.10 H new ATOM 0 HE2 PHE A 49 -1.712 3.779 -6.636 1.00 44.31 H new ATOM 0 HZ PHE A 49 -1.859 2.224 -8.540 1.00 51.32 H new ATOM 769 N GLU A 50 3.661 4.227 -4.065 1.00 31.23 N ATOM 770 CA GLU A 50 3.209 4.222 -2.678 1.00 43.42 C ATOM 771 C GLU A 50 2.299 5.415 -2.399 1.00 31.32 C ATOM 772 O GLU A 50 2.770 6.523 -2.144 1.00 14.32 O ATOM 773 CB GLU A 50 4.408 4.249 -1.728 1.00 23.50 C ATOM 774 CG GLU A 50 4.483 3.041 -0.809 1.00 63.32 C ATOM 775 CD GLU A 50 5.167 3.351 0.508 1.00 13.33 C ATOM 776 OE1 GLU A 50 5.604 4.507 0.691 1.00 31.10 O ATOM 777 OE2 GLU A 50 5.265 2.440 1.356 1.00 35.20 O ATOM 0 H GLU A 50 4.361 4.938 -4.279 1.00 31.23 H new ATOM 0 HA GLU A 50 2.642 3.306 -2.510 1.00 43.42 H new ATOM 0 HB2 GLU A 50 5.325 4.306 -2.315 1.00 23.50 H new ATOM 0 HB3 GLU A 50 4.361 5.154 -1.122 1.00 23.50 H new ATOM 0 HG2 GLU A 50 3.475 2.675 -0.613 1.00 63.32 H new ATOM 0 HG3 GLU A 50 5.021 2.238 -1.313 1.00 63.32 H new ATOM 784 N VAL A 51 0.992 5.178 -2.449 1.00 53.34 N ATOM 785 CA VAL A 51 0.014 6.231 -2.202 1.00 2.45 C ATOM 786 C VAL A 51 0.146 6.781 -0.786 1.00 34.14 C ATOM 787 O VAL A 51 0.068 6.035 0.190 1.00 71.54 O ATOM 788 CB VAL A 51 -1.424 5.723 -2.412 1.00 33.44 C ATOM 789 CG1 VAL A 51 -1.595 5.167 -3.817 1.00 45.34 C ATOM 790 CG2 VAL A 51 -1.775 4.672 -1.369 1.00 12.45 C ATOM 0 H VAL A 51 0.586 4.266 -2.658 1.00 53.34 H new ATOM 0 HA VAL A 51 0.217 7.027 -2.919 1.00 2.45 H new ATOM 0 HB VAL A 51 -2.108 6.564 -2.294 1.00 33.44 H new ATOM 0 HG11 VAL A 51 -2.618 4.813 -3.946 1.00 45.34 H new ATOM 0 HG12 VAL A 51 -1.387 5.950 -4.546 1.00 45.34 H new ATOM 0 HG13 VAL A 51 -0.903 4.339 -3.967 1.00 45.34 H new ATOM 0 HG21 VAL A 51 -2.795 4.324 -1.532 1.00 12.45 H new ATOM 0 HG22 VAL A 51 -1.087 3.831 -1.454 1.00 12.45 H new ATOM 0 HG23 VAL A 51 -1.695 5.107 -0.373 1.00 12.45 H new ATOM 800 N GLU A 52 0.345 8.091 -0.681 1.00 54.22 N ATOM 801 CA GLU A 52 0.487 8.740 0.617 1.00 41.53 C ATOM 802 C GLU A 52 -0.681 9.686 0.883 1.00 44.10 C ATOM 803 O GLU A 52 -1.396 10.101 -0.029 1.00 13.54 O ATOM 804 CB GLU A 52 1.807 9.511 0.684 1.00 3.11 C ATOM 805 CG GLU A 52 2.851 8.854 1.572 1.00 71.04 C ATOM 806 CD GLU A 52 3.632 9.859 2.395 1.00 24.15 C ATOM 807 OE1 GLU A 52 3.028 10.857 2.842 1.00 65.05 O ATOM 808 OE2 GLU A 52 4.847 9.648 2.594 1.00 70.20 O ATOM 0 H GLU A 52 0.412 8.723 -1.479 1.00 54.22 H new ATOM 0 HA GLU A 52 0.487 7.966 1.384 1.00 41.53 H new ATOM 0 HB2 GLU A 52 2.211 9.612 -0.323 1.00 3.11 H new ATOM 0 HB3 GLU A 52 1.611 10.518 1.052 1.00 3.11 H new ATOM 0 HG2 GLU A 52 2.361 8.146 2.240 1.00 71.04 H new ATOM 0 HG3 GLU A 52 3.542 8.282 0.952 1.00 71.04 H new ATOM 815 N PRO A 53 -0.879 10.035 2.163 1.00 71.41 N ATOM 816 CA PRO A 53 -1.958 10.935 2.580 1.00 35.51 C ATOM 817 C PRO A 53 -1.725 12.370 2.123 1.00 11.40 C ATOM 818 O PRO A 53 -2.142 12.761 1.034 1.00 74.04 O ATOM 819 CB PRO A 53 -1.923 10.847 4.108 1.00 44.11 C ATOM 820 CG PRO A 53 -0.522 10.457 4.432 1.00 20.32 C ATOM 821 CD PRO A 53 -0.065 9.577 3.301 1.00 2.34 C ATOM 0 HA PRO A 53 -2.916 10.651 2.145 1.00 35.51 H new ATOM 0 HB2 PRO A 53 -2.184 11.801 4.566 1.00 44.11 H new ATOM 0 HB3 PRO A 53 -2.635 10.110 4.479 1.00 44.11 H new ATOM 0 HG2 PRO A 53 0.116 11.336 4.525 1.00 20.32 H new ATOM 0 HG3 PRO A 53 -0.475 9.926 5.383 1.00 20.32 H new ATOM 0 HD2 PRO A 53 1.001 9.694 3.106 1.00 2.34 H new ATOM 0 HD3 PRO A 53 -0.235 8.522 3.518 1.00 2.34 H new ATOM 829 N GLY A 54 -1.055 13.153 2.964 1.00 62.14 N ATOM 830 CA GLY A 54 -0.777 14.537 2.627 1.00 15.14 C ATOM 831 C GLY A 54 0.378 14.678 1.657 1.00 65.41 C ATOM 832 O GLY A 54 1.364 15.356 1.949 1.00 74.24 O ATOM 0 H GLY A 54 -0.700 12.853 3.872 1.00 62.14 H new ATOM 0 HA2 GLY A 54 -1.669 14.988 2.192 1.00 15.14 H new ATOM 0 HA3 GLY A 54 -0.552 15.091 3.538 1.00 15.14 H new ATOM 836 N ARG A 55 0.260 14.034 0.500 1.00 34.13 N ATOM 837 CA ARG A 55 1.304 14.088 -0.515 1.00 44.01 C ATOM 838 C ARG A 55 0.723 14.470 -1.873 1.00 62.34 C ATOM 839 O ARG A 55 1.307 15.265 -2.608 1.00 53.23 O ATOM 840 CB ARG A 55 2.018 12.739 -0.615 1.00 25.21 C ATOM 841 CG ARG A 55 3.394 12.728 0.032 1.00 13.34 C ATOM 842 CD ARG A 55 3.369 13.385 1.404 1.00 71.12 C ATOM 843 NE ARG A 55 4.557 13.059 2.188 1.00 1.21 N ATOM 844 CZ ARG A 55 4.617 13.168 3.511 1.00 43.04 C ATOM 845 NH1 ARG A 55 3.562 13.591 4.193 1.00 42.31 N ATOM 846 NH2 ARG A 55 5.734 12.853 4.153 1.00 24.53 N ATOM 0 H ARG A 55 -0.549 13.469 0.243 1.00 34.13 H new ATOM 0 HA ARG A 55 2.024 14.851 -0.219 1.00 44.01 H new ATOM 0 HB2 ARG A 55 1.399 11.974 -0.146 1.00 25.21 H new ATOM 0 HB3 ARG A 55 2.118 12.467 -1.666 1.00 25.21 H new ATOM 0 HG2 ARG A 55 3.745 11.700 0.126 1.00 13.34 H new ATOM 0 HG3 ARG A 55 4.104 13.250 -0.610 1.00 13.34 H new ATOM 0 HD2 ARG A 55 3.297 14.466 1.287 1.00 71.12 H new ATOM 0 HD3 ARG A 55 2.479 13.063 1.944 1.00 71.12 H new ATOM 0 HE ARG A 55 5.386 12.730 1.693 1.00 1.21 H new ATOM 0 HH11 ARG A 55 2.701 13.834 3.702 1.00 42.31 H new ATOM 0 HH12 ARG A 55 3.611 13.674 5.208 1.00 42.31 H new ATOM 0 HH21 ARG A 55 6.548 12.527 3.631 1.00 24.53 H new ATOM 0 HH22 ARG A 55 5.780 12.937 5.169 1.00 24.53 H new ATOM 860 N GLY A 56 -0.431 13.896 -2.200 1.00 63.43 N ATOM 861 CA GLY A 56 -1.071 14.187 -3.469 1.00 51.35 C ATOM 862 C GLY A 56 -2.188 15.204 -3.335 1.00 65.24 C ATOM 863 O GLY A 56 -2.954 15.171 -2.374 1.00 12.11 O ATOM 0 H GLY A 56 -0.934 13.235 -1.608 1.00 63.43 H new ATOM 0 HA2 GLY A 56 -0.326 14.561 -4.171 1.00 51.35 H new ATOM 0 HA3 GLY A 56 -1.472 13.265 -3.890 1.00 51.35 H new ATOM 867 N GLY A 57 -2.279 16.112 -4.303 1.00 23.33 N ATOM 868 CA GLY A 57 -3.311 17.131 -4.269 1.00 34.25 C ATOM 869 C GLY A 57 -4.685 16.555 -3.985 1.00 42.34 C ATOM 870 O GLY A 57 -5.459 17.125 -3.216 1.00 51.55 O ATOM 0 H GLY A 57 -1.656 16.159 -5.109 1.00 23.33 H new ATOM 0 HA2 GLY A 57 -3.064 17.868 -3.505 1.00 34.25 H new ATOM 0 HA3 GLY A 57 -3.331 17.656 -5.224 1.00 34.25 H new ATOM 874 N LYS A 58 -4.990 15.422 -4.609 1.00 41.52 N ATOM 875 CA LYS A 58 -6.279 14.768 -4.421 1.00 55.55 C ATOM 876 C LYS A 58 -6.257 13.864 -3.194 1.00 32.24 C ATOM 877 O LYS A 58 -7.301 13.553 -2.621 1.00 25.42 O ATOM 878 CB LYS A 58 -6.646 13.952 -5.663 1.00 0.10 C ATOM 879 CG LYS A 58 -7.164 14.796 -6.815 1.00 0.03 C ATOM 880 CD LYS A 58 -8.464 15.494 -6.454 1.00 12.54 C ATOM 881 CE LYS A 58 -9.537 14.497 -6.044 1.00 12.53 C ATOM 882 NZ LYS A 58 -10.873 15.143 -5.913 1.00 21.35 N ATOM 0 H LYS A 58 -4.361 14.938 -5.250 1.00 41.52 H new ATOM 0 HA LYS A 58 -7.031 15.541 -4.266 1.00 55.55 H new ATOM 0 HB2 LYS A 58 -5.768 13.398 -5.996 1.00 0.10 H new ATOM 0 HB3 LYS A 58 -7.404 13.216 -5.393 1.00 0.10 H new ATOM 0 HG2 LYS A 58 -6.415 15.539 -7.089 1.00 0.03 H new ATOM 0 HG3 LYS A 58 -7.320 14.164 -7.689 1.00 0.03 H new ATOM 0 HD2 LYS A 58 -8.287 16.196 -5.639 1.00 12.54 H new ATOM 0 HD3 LYS A 58 -8.814 16.077 -7.306 1.00 12.54 H new ATOM 0 HE2 LYS A 58 -9.591 13.697 -6.783 1.00 12.53 H new ATOM 0 HE3 LYS A 58 -9.262 14.037 -5.095 1.00 12.53 H new ATOM 0 HZ1 LYS A 58 -11.577 14.431 -5.632 1.00 21.35 H new ATOM 0 HZ2 LYS A 58 -10.828 15.889 -5.190 1.00 21.35 H new ATOM 0 HZ3 LYS A 58 -11.148 15.561 -6.825 1.00 21.35 H new ATOM 896 N GLY A 59 -5.060 13.446 -2.794 1.00 30.34 N ATOM 897 CA GLY A 59 -4.925 12.582 -1.635 1.00 42.11 C ATOM 898 C GLY A 59 -3.807 11.571 -1.793 1.00 61.43 C ATOM 899 O GLY A 59 -2.658 11.821 -1.429 1.00 0.12 O ATOM 0 H GLY A 59 -4.182 13.690 -3.251 1.00 30.34 H new ATOM 0 HA2 GLY A 59 -4.737 13.192 -0.751 1.00 42.11 H new ATOM 0 HA3 GLY A 59 -5.865 12.056 -1.466 1.00 42.11 H new ATOM 903 N PRO A 60 -4.141 10.396 -2.348 1.00 22.33 N ATOM 904 CA PRO A 60 -3.170 9.319 -2.565 1.00 33.32 C ATOM 905 C PRO A 60 -2.162 9.659 -3.657 1.00 24.34 C ATOM 906 O PRO A 60 -2.523 9.801 -4.824 1.00 64.55 O ATOM 907 CB PRO A 60 -4.043 8.136 -2.992 1.00 61.14 C ATOM 908 CG PRO A 60 -5.264 8.758 -3.577 1.00 61.21 C ATOM 909 CD PRO A 60 -5.491 10.029 -2.806 1.00 32.52 C ATOM 0 HA PRO A 60 -2.570 9.125 -1.676 1.00 33.32 H new ATOM 0 HB2 PRO A 60 -3.530 7.508 -3.721 1.00 61.14 H new ATOM 0 HB3 PRO A 60 -4.291 7.500 -2.142 1.00 61.14 H new ATOM 0 HG2 PRO A 60 -5.126 8.965 -4.638 1.00 61.21 H new ATOM 0 HG3 PRO A 60 -6.122 8.091 -3.491 1.00 61.21 H new ATOM 0 HD2 PRO A 60 -5.928 10.807 -3.433 1.00 32.52 H new ATOM 0 HD3 PRO A 60 -6.171 9.875 -1.968 1.00 32.52 H new ATOM 917 N GLN A 61 -0.897 9.787 -3.268 1.00 50.32 N ATOM 918 CA GLN A 61 0.163 10.111 -4.215 1.00 63.14 C ATOM 919 C GLN A 61 1.211 9.004 -4.259 1.00 21.42 C ATOM 920 O GLN A 61 1.359 8.238 -3.307 1.00 34.21 O ATOM 921 CB GLN A 61 0.823 11.439 -3.841 1.00 10.25 C ATOM 922 CG GLN A 61 2.287 11.526 -4.241 1.00 71.20 C ATOM 923 CD GLN A 61 2.875 12.903 -4.007 1.00 44.10 C ATOM 924 OE1 GLN A 61 2.376 13.901 -4.528 1.00 63.11 O ATOM 925 NE2 GLN A 61 3.943 12.965 -3.220 1.00 12.15 N ATOM 0 H GLN A 61 -0.582 9.671 -2.305 1.00 50.32 H new ATOM 0 HA GLN A 61 -0.285 10.202 -5.205 1.00 63.14 H new ATOM 0 HB2 GLN A 61 0.276 12.253 -4.317 1.00 10.25 H new ATOM 0 HB3 GLN A 61 0.740 11.586 -2.764 1.00 10.25 H new ATOM 0 HG2 GLN A 61 2.859 10.790 -3.675 1.00 71.20 H new ATOM 0 HG3 GLN A 61 2.388 11.266 -5.295 1.00 71.20 H new ATOM 0 HE21 GLN A 61 4.324 12.113 -2.809 1.00 12.15 H new ATOM 0 HE22 GLN A 61 4.382 13.865 -3.027 1.00 12.15 H new ATOM 934 N ALA A 62 1.936 8.925 -5.370 1.00 2.12 N ATOM 935 CA ALA A 62 2.971 7.913 -5.536 1.00 64.54 C ATOM 936 C ALA A 62 4.239 8.294 -4.780 1.00 45.23 C ATOM 937 O ALA A 62 5.318 8.396 -5.366 1.00 75.22 O ATOM 938 CB ALA A 62 3.276 7.708 -7.013 1.00 24.52 C ATOM 0 H ALA A 62 1.825 9.550 -6.168 1.00 2.12 H new ATOM 0 HA ALA A 62 2.599 6.977 -5.119 1.00 64.54 H new ATOM 0 HB1 ALA A 62 4.051 6.949 -7.123 1.00 24.52 H new ATOM 0 HB2 ALA A 62 2.373 7.382 -7.529 1.00 24.52 H new ATOM 0 HB3 ALA A 62 3.623 8.646 -7.447 1.00 24.52 H new ATOM 944 N LYS A 63 4.104 8.506 -3.476 1.00 32.44 N ATOM 945 CA LYS A 63 5.238 8.876 -2.638 1.00 23.11 C ATOM 946 C LYS A 63 6.475 8.064 -3.008 1.00 25.15 C ATOM 947 O LYS A 63 7.555 8.618 -3.216 1.00 22.35 O ATOM 948 CB LYS A 63 4.899 8.664 -1.161 1.00 13.02 C ATOM 949 CG LYS A 63 6.118 8.619 -0.257 1.00 3.44 C ATOM 950 CD LYS A 63 6.977 9.863 -0.417 1.00 31.33 C ATOM 951 CE LYS A 63 6.215 11.120 -0.028 1.00 12.22 C ATOM 952 NZ LYS A 63 7.114 12.302 0.082 1.00 0.20 N ATOM 0 H LYS A 63 3.219 8.428 -2.976 1.00 32.44 H new ATOM 0 HA LYS A 63 5.453 9.931 -2.807 1.00 23.11 H new ATOM 0 HB2 LYS A 63 4.241 9.467 -0.829 1.00 13.02 H new ATOM 0 HB3 LYS A 63 4.344 7.732 -1.055 1.00 13.02 H new ATOM 0 HG2 LYS A 63 5.799 8.527 0.781 1.00 3.44 H new ATOM 0 HG3 LYS A 63 6.711 7.734 -0.488 1.00 3.44 H new ATOM 0 HD2 LYS A 63 7.870 9.772 0.201 1.00 31.33 H new ATOM 0 HD3 LYS A 63 7.312 9.945 -1.451 1.00 31.33 H new ATOM 0 HE2 LYS A 63 5.442 11.320 -0.770 1.00 12.22 H new ATOM 0 HE3 LYS A 63 5.710 10.958 0.924 1.00 12.22 H new ATOM 0 HZ1 LYS A 63 6.542 13.168 0.147 1.00 0.20 H new ATOM 0 HZ2 LYS A 63 7.703 12.212 0.934 1.00 0.20 H new ATOM 0 HZ3 LYS A 63 7.725 12.353 -0.758 1.00 0.20 H new ATOM 966 N LYS A 64 6.311 6.748 -3.089 1.00 62.11 N ATOM 967 CA LYS A 64 7.413 5.859 -3.437 1.00 24.24 C ATOM 968 C LYS A 64 7.100 5.074 -4.707 1.00 11.34 C ATOM 969 O LYS A 64 6.264 4.171 -4.700 1.00 34.13 O ATOM 970 CB LYS A 64 7.699 4.892 -2.285 1.00 13.42 C ATOM 971 CG LYS A 64 9.165 4.829 -1.893 1.00 13.54 C ATOM 972 CD LYS A 64 9.363 4.059 -0.598 1.00 61.32 C ATOM 973 CE LYS A 64 10.805 4.136 -0.119 1.00 34.20 C ATOM 974 NZ LYS A 64 11.146 5.490 0.397 1.00 40.53 N ATOM 0 H LYS A 64 5.425 6.273 -2.918 1.00 62.11 H new ATOM 0 HA LYS A 64 8.296 6.471 -3.618 1.00 24.24 H new ATOM 0 HB2 LYS A 64 7.112 5.191 -1.417 1.00 13.42 H new ATOM 0 HB3 LYS A 64 7.364 3.894 -2.568 1.00 13.42 H new ATOM 0 HG2 LYS A 64 9.736 4.354 -2.691 1.00 13.54 H new ATOM 0 HG3 LYS A 64 9.556 5.840 -1.780 1.00 13.54 H new ATOM 0 HD2 LYS A 64 8.701 4.460 0.170 1.00 61.32 H new ATOM 0 HD3 LYS A 64 9.083 3.016 -0.747 1.00 61.32 H new ATOM 0 HE2 LYS A 64 10.967 3.397 0.666 1.00 34.20 H new ATOM 0 HE3 LYS A 64 11.475 3.881 -0.940 1.00 34.20 H new ATOM 0 HZ1 LYS A 64 12.066 5.455 0.881 1.00 40.53 H new ATOM 0 HZ2 LYS A 64 11.197 6.161 -0.396 1.00 40.53 H new ATOM 0 HZ3 LYS A 64 10.414 5.801 1.067 1.00 40.53 H new ATOM 988 N VAL A 65 7.777 5.424 -5.795 1.00 44.44 N ATOM 989 CA VAL A 65 7.573 4.751 -7.072 1.00 51.14 C ATOM 990 C VAL A 65 8.785 3.907 -7.449 1.00 23.11 C ATOM 991 O VAL A 65 9.927 4.300 -7.209 1.00 11.13 O ATOM 992 CB VAL A 65 7.294 5.761 -8.201 1.00 51.32 C ATOM 993 CG1 VAL A 65 8.146 5.447 -9.422 1.00 13.24 C ATOM 994 CG2 VAL A 65 5.815 5.765 -8.559 1.00 64.42 C ATOM 0 H VAL A 65 8.472 6.170 -5.818 1.00 44.44 H new ATOM 0 HA VAL A 65 6.705 4.102 -6.952 1.00 51.14 H new ATOM 0 HB VAL A 65 7.562 6.757 -7.848 1.00 51.32 H new ATOM 0 HG11 VAL A 65 7.935 6.171 -10.209 1.00 13.24 H new ATOM 0 HG12 VAL A 65 9.201 5.500 -9.153 1.00 13.24 H new ATOM 0 HG13 VAL A 65 7.913 4.444 -9.780 1.00 13.24 H new ATOM 0 HG21 VAL A 65 5.636 6.484 -9.358 1.00 64.42 H new ATOM 0 HG22 VAL A 65 5.519 4.771 -8.893 1.00 64.42 H new ATOM 0 HG23 VAL A 65 5.229 6.043 -7.683 1.00 64.42 H new ATOM 1004 N ARG A 66 8.529 2.745 -8.041 1.00 25.11 N ATOM 1005 CA ARG A 66 9.600 1.844 -8.450 1.00 41.15 C ATOM 1006 C ARG A 66 9.403 1.385 -9.892 1.00 51.44 C ATOM 1007 O ARG A 66 8.276 1.158 -10.333 1.00 42.13 O ATOM 1008 CB ARG A 66 9.658 0.630 -7.521 1.00 54.22 C ATOM 1009 CG ARG A 66 10.565 0.827 -6.318 1.00 31.02 C ATOM 1010 CD ARG A 66 12.004 0.453 -6.638 1.00 12.31 C ATOM 1011 NE ARG A 66 12.933 0.933 -5.619 1.00 25.53 N ATOM 1012 CZ ARG A 66 14.254 0.910 -5.759 1.00 62.55 C ATOM 1013 NH1 ARG A 66 14.797 0.434 -6.871 1.00 64.44 N ATOM 1014 NH2 ARG A 66 15.034 1.364 -4.787 1.00 23.30 N ATOM 0 H ARG A 66 7.590 2.405 -8.248 1.00 25.11 H new ATOM 0 HA ARG A 66 10.542 2.388 -8.385 1.00 41.15 H new ATOM 0 HB2 ARG A 66 8.651 0.401 -7.172 1.00 54.22 H new ATOM 0 HB3 ARG A 66 10.003 -0.235 -8.088 1.00 54.22 H new ATOM 0 HG2 ARG A 66 10.522 1.867 -5.995 1.00 31.02 H new ATOM 0 HG3 ARG A 66 10.206 0.220 -5.487 1.00 31.02 H new ATOM 0 HD2 ARG A 66 12.087 -0.631 -6.723 1.00 12.31 H new ATOM 0 HD3 ARG A 66 12.280 0.870 -7.606 1.00 12.31 H new ATOM 0 HE ARG A 66 12.547 1.306 -4.752 1.00 25.53 H new ATOM 0 HH11 ARG A 66 14.200 0.085 -7.621 1.00 64.44 H new ATOM 0 HH12 ARG A 66 15.811 0.417 -6.977 1.00 64.44 H new ATOM 0 HH21 ARG A 66 14.620 1.732 -3.930 1.00 23.30 H new ATOM 0 HH22 ARG A 66 16.048 1.346 -4.896 1.00 23.30 H new ATOM 1028 N ARG A 67 10.506 1.252 -10.622 1.00 0.24 N ATOM 1029 CA ARG A 67 10.454 0.823 -12.014 1.00 23.52 C ATOM 1030 C ARG A 67 10.266 -0.689 -12.110 1.00 3.32 C ATOM 1031 O ARG A 67 10.926 -1.452 -11.403 1.00 75.04 O ATOM 1032 CB ARG A 67 11.733 1.236 -12.745 1.00 71.41 C ATOM 1033 CG ARG A 67 12.951 0.417 -12.351 1.00 64.01 C ATOM 1034 CD ARG A 67 14.191 0.861 -13.112 1.00 73.15 C ATOM 1035 NE ARG A 67 15.368 0.079 -12.744 1.00 43.45 N ATOM 1036 CZ ARG A 67 16.562 0.240 -13.305 1.00 53.32 C ATOM 1037 NH1 ARG A 67 16.735 1.150 -14.254 1.00 73.12 N ATOM 1038 NH2 ARG A 67 17.585 -0.509 -12.916 1.00 63.24 N ATOM 0 H ARG A 67 11.446 1.435 -10.272 1.00 0.24 H new ATOM 0 HA ARG A 67 9.600 1.309 -12.487 1.00 23.52 H new ATOM 0 HB2 ARG A 67 11.574 1.141 -13.819 1.00 71.41 H new ATOM 0 HB3 ARG A 67 11.933 2.288 -12.544 1.00 71.41 H new ATOM 0 HG2 ARG A 67 13.126 0.515 -11.280 1.00 64.01 H new ATOM 0 HG3 ARG A 67 12.760 -0.638 -12.548 1.00 64.01 H new ATOM 0 HD2 ARG A 67 14.013 0.765 -14.183 1.00 73.15 H new ATOM 0 HD3 ARG A 67 14.380 1.916 -12.913 1.00 73.15 H new ATOM 0 HE ARG A 67 15.268 -0.629 -12.017 1.00 43.45 H new ATOM 0 HH11 ARG A 67 15.951 1.728 -14.555 1.00 73.12 H new ATOM 0 HH12 ARG A 67 17.652 1.272 -14.683 1.00 73.12 H new ATOM 0 HH21 ARG A 67 17.456 -1.209 -12.186 1.00 63.24 H new ATOM 0 HH22 ARG A 67 18.501 -0.385 -13.347 1.00 63.24 H new ATOM 1052 N ILE A 68 9.363 -1.113 -12.987 1.00 41.32 N ATOM 1053 CA ILE A 68 9.089 -2.532 -13.175 1.00 42.15 C ATOM 1054 C ILE A 68 8.881 -2.861 -14.650 1.00 5.21 C ATOM 1055 O ILE A 68 7.866 -2.494 -15.242 1.00 21.32 O ATOM 1056 CB ILE A 68 7.846 -2.976 -12.382 1.00 40.50 C ATOM 1057 CG1 ILE A 68 7.871 -2.375 -10.975 1.00 24.42 C ATOM 1058 CG2 ILE A 68 7.774 -4.494 -12.315 1.00 43.30 C ATOM 1059 CD1 ILE A 68 8.896 -3.014 -10.064 1.00 21.22 C ATOM 0 H ILE A 68 8.809 -0.494 -13.579 1.00 41.32 H new ATOM 0 HA ILE A 68 9.959 -3.073 -12.803 1.00 42.15 H new ATOM 0 HB ILE A 68 6.956 -2.613 -12.896 1.00 40.50 H new ATOM 0 HG12 ILE A 68 8.077 -1.307 -11.048 1.00 24.42 H new ATOM 0 HG13 ILE A 68 6.883 -2.479 -10.527 1.00 24.42 H new ATOM 0 HG21 ILE A 68 6.890 -4.792 -11.751 1.00 43.30 H new ATOM 0 HG22 ILE A 68 7.714 -4.900 -13.325 1.00 43.30 H new ATOM 0 HG23 ILE A 68 8.666 -4.879 -11.821 1.00 43.30 H new ATOM 0 HD11 ILE A 68 8.858 -2.539 -9.084 1.00 21.22 H new ATOM 0 HD12 ILE A 68 8.678 -4.077 -9.961 1.00 21.22 H new ATOM 0 HD13 ILE A 68 9.891 -2.887 -10.490 1.00 21.22 H new