USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=10 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= -0.497 K(o=-0.5,f=-1.6) USER MOD Set 1.2: A 13 LYS NZ :NH3+ -124:sc= -0.0065 (180deg=-0.146) USER MOD Set 1.3: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 155:sc= -0.0907 (180deg=-0.692) USER MOD Single : A 3 LYS NZ :NH3+ -161:sc= -0.032 (180deg=-0.253) 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 19 GLN :FLIP amide:sc= -0.893 F(o=-2.4,f=-0.89) USER MOD Single : A 29 HIS : no HE2:sc= -0.203 X(o=-0.2,f=-0.33) USER MOD Single : A 31 THR OG1 : rot -89:sc= 0.0281 USER MOD Single : A 42 ASN : amide:sc= -0.125 X(o=-0.13,f=-0.29) USER MOD Single : A 46 HIS : no HD1:sc= -0.361 K(o=-0.36,f=-0.9) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -1.77 K(o=-1.8,f=-3.6!) USER MOD Single : A 63 LYS NZ :NH3+ -176:sc= -0.696 (180deg=-0.736) USER MOD Single : A 64 LYS NZ :NH3+ 146:sc= 0.0966 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.203 0.007 -3.851 1.00 41.15 N ATOM 19 CA LYS A 2 0.501 -0.649 -4.948 1.00 14.21 C ATOM 20 C LYS A 2 1.375 -0.708 -6.196 1.00 62.32 C ATOM 21 O LYS A 2 2.288 0.100 -6.367 1.00 14.51 O ATOM 22 CB LYS A 2 -0.803 0.090 -5.260 1.00 62.22 C ATOM 23 CG LYS A 2 -1.877 -0.098 -4.203 1.00 22.13 C ATOM 24 CD LYS A 2 -2.268 -1.559 -4.059 1.00 31.22 C ATOM 25 CE LYS A 2 -3.587 -1.713 -3.316 1.00 43.43 C ATOM 26 NZ LYS A 2 -4.711 -1.059 -4.042 1.00 31.11 N ATOM 0 HA LYS A 2 0.270 -1.669 -4.640 1.00 14.21 H new ATOM 0 HB2 LYS A 2 -0.591 1.154 -5.366 1.00 62.22 H new ATOM 0 HB3 LYS A 2 -1.186 -0.256 -6.220 1.00 62.22 H new ATOM 0 HG2 LYS A 2 -1.517 0.279 -3.246 1.00 22.13 H new ATOM 0 HG3 LYS A 2 -2.756 0.490 -4.467 1.00 22.13 H new ATOM 0 HD2 LYS A 2 -2.350 -2.014 -5.046 1.00 31.22 H new ATOM 0 HD3 LYS A 2 -1.484 -2.096 -3.525 1.00 31.22 H new ATOM 0 HE2 LYS A 2 -3.808 -2.772 -3.183 1.00 43.43 H new ATOM 0 HE3 LYS A 2 -3.496 -1.279 -2.320 1.00 43.43 H new ATOM 0 HZ1 LYS A 2 -5.608 -1.513 -3.774 1.00 31.11 H new ATOM 0 HZ2 LYS A 2 -4.745 -0.050 -3.792 1.00 31.11 H new ATOM 0 HZ3 LYS A 2 -4.566 -1.157 -5.067 1.00 31.11 H new ATOM 40 N LYS A 3 1.090 -1.670 -7.067 1.00 61.15 N ATOM 41 CA LYS A 3 1.848 -1.834 -8.302 1.00 62.11 C ATOM 42 C LYS A 3 0.919 -1.868 -9.511 1.00 33.40 C ATOM 43 O LYS A 3 -0.073 -2.596 -9.523 1.00 72.00 O ATOM 44 CB LYS A 3 2.679 -3.118 -8.248 1.00 22.02 C ATOM 45 CG LYS A 3 3.512 -3.250 -6.985 1.00 24.32 C ATOM 46 CD LYS A 3 4.757 -4.088 -7.223 1.00 63.42 C ATOM 47 CE LYS A 3 4.467 -5.574 -7.071 1.00 11.44 C ATOM 48 NZ LYS A 3 4.218 -5.947 -5.651 1.00 24.24 N ATOM 0 H LYS A 3 0.339 -2.348 -6.940 1.00 61.15 H new ATOM 0 HA LYS A 3 2.517 -0.979 -8.404 1.00 62.11 H new ATOM 0 HB2 LYS A 3 2.012 -3.976 -8.324 1.00 22.02 H new ATOM 0 HB3 LYS A 3 3.340 -3.150 -9.114 1.00 22.02 H new ATOM 0 HG2 LYS A 3 3.801 -2.260 -6.633 1.00 24.32 H new ATOM 0 HG3 LYS A 3 2.911 -3.705 -6.198 1.00 24.32 H new ATOM 0 HD2 LYS A 3 5.143 -3.892 -8.223 1.00 63.42 H new ATOM 0 HD3 LYS A 3 5.535 -3.794 -6.518 1.00 63.42 H new ATOM 0 HE2 LYS A 3 3.598 -5.838 -7.674 1.00 11.44 H new ATOM 0 HE3 LYS A 3 5.309 -6.150 -7.456 1.00 11.44 H new ATOM 0 HZ1 LYS A 3 4.343 -6.973 -5.534 1.00 24.24 H new ATOM 0 HZ2 LYS A 3 4.890 -5.444 -5.037 1.00 24.24 H new ATOM 0 HZ3 LYS A 3 3.246 -5.685 -5.388 1.00 24.24 H new ATOM 62 N GLY A 4 1.248 -1.077 -10.528 1.00 35.03 N ATOM 63 CA GLY A 4 0.432 -1.033 -11.728 1.00 25.54 C ATOM 64 C GLY A 4 1.154 -0.390 -12.895 1.00 54.13 C ATOM 65 O GLY A 4 2.247 0.153 -12.737 1.00 4.41 O ATOM 0 H GLY A 4 2.065 -0.466 -10.542 1.00 35.03 H new ATOM 0 HA2 GLY A 4 0.137 -2.046 -12.001 1.00 25.54 H new ATOM 0 HA3 GLY A 4 -0.484 -0.479 -11.521 1.00 25.54 H new ATOM 69 N THR A 5 0.541 -0.451 -14.074 1.00 23.42 N ATOM 70 CA THR A 5 1.133 0.127 -15.274 1.00 13.15 C ATOM 71 C THR A 5 0.776 1.603 -15.406 1.00 15.23 C ATOM 72 O THR A 5 -0.348 2.010 -15.108 1.00 24.44 O ATOM 73 CB THR A 5 0.672 -0.616 -16.542 1.00 22.45 C ATOM 74 OG1 THR A 5 -0.758 -0.613 -16.619 1.00 64.22 O ATOM 75 CG2 THR A 5 1.182 -2.050 -16.544 1.00 1.43 C ATOM 0 H THR A 5 -0.365 -0.895 -14.223 1.00 23.42 H new ATOM 0 HA THR A 5 2.214 0.024 -15.174 1.00 13.15 H new ATOM 0 HB THR A 5 1.083 -0.099 -17.409 1.00 22.45 H new ATOM 0 HG1 THR A 5 -1.043 -1.086 -17.429 1.00 64.22 H new ATOM 0 HG21 THR A 5 0.844 -2.555 -17.449 1.00 1.43 H new ATOM 0 HG22 THR A 5 2.272 -2.049 -16.515 1.00 1.43 H new ATOM 0 HG23 THR A 5 0.796 -2.575 -15.670 1.00 1.43 H new ATOM 83 N VAL A 6 1.738 2.402 -15.855 1.00 50.33 N ATOM 84 CA VAL A 6 1.524 3.834 -16.029 1.00 0.01 C ATOM 85 C VAL A 6 0.818 4.128 -17.347 1.00 54.25 C ATOM 86 O VAL A 6 1.045 3.452 -18.351 1.00 51.21 O ATOM 87 CB VAL A 6 2.854 4.609 -15.988 1.00 3.42 C ATOM 88 CG1 VAL A 6 3.405 4.799 -17.393 1.00 4.43 C ATOM 89 CG2 VAL A 6 2.668 5.950 -15.293 1.00 72.04 C ATOM 0 H VAL A 6 2.674 2.082 -16.105 1.00 50.33 H new ATOM 0 HA VAL A 6 0.895 4.163 -15.202 1.00 0.01 H new ATOM 0 HB VAL A 6 3.576 4.027 -15.416 1.00 3.42 H new ATOM 0 HG11 VAL A 6 4.345 5.349 -17.344 1.00 4.43 H new ATOM 0 HG12 VAL A 6 3.578 3.825 -17.851 1.00 4.43 H new ATOM 0 HG13 VAL A 6 2.688 5.360 -17.992 1.00 4.43 H new ATOM 0 HG21 VAL A 6 3.618 6.484 -15.273 1.00 72.04 H new ATOM 0 HG22 VAL A 6 1.930 6.542 -15.835 1.00 72.04 H new ATOM 0 HG23 VAL A 6 2.322 5.786 -14.272 1.00 72.04 H new ATOM 99 N LYS A 7 -0.041 5.142 -17.339 1.00 1.31 N ATOM 100 CA LYS A 7 -0.781 5.529 -18.534 1.00 41.12 C ATOM 101 C LYS A 7 -0.121 6.721 -19.220 1.00 55.23 C ATOM 102 O LYS A 7 -0.194 6.865 -20.441 1.00 24.52 O ATOM 103 CB LYS A 7 -2.229 5.871 -18.175 1.00 24.24 C ATOM 104 CG LYS A 7 -3.167 5.878 -19.369 1.00 44.12 C ATOM 105 CD LYS A 7 -3.394 4.476 -19.908 1.00 70.22 C ATOM 106 CE LYS A 7 -3.252 4.431 -21.422 1.00 31.31 C ATOM 107 NZ LYS A 7 -4.562 4.610 -22.107 1.00 42.54 N ATOM 0 H LYS A 7 -0.242 5.711 -16.517 1.00 1.31 H new ATOM 0 HA LYS A 7 -0.774 4.685 -19.224 1.00 41.12 H new ATOM 0 HB2 LYS A 7 -2.593 5.150 -17.442 1.00 24.24 H new ATOM 0 HB3 LYS A 7 -2.254 6.851 -17.698 1.00 24.24 H new ATOM 0 HG2 LYS A 7 -4.122 6.317 -19.080 1.00 44.12 H new ATOM 0 HG3 LYS A 7 -2.752 6.508 -20.155 1.00 44.12 H new ATOM 0 HD2 LYS A 7 -2.679 3.790 -19.454 1.00 70.22 H new ATOM 0 HD3 LYS A 7 -4.389 4.133 -19.624 1.00 70.22 H new ATOM 0 HE2 LYS A 7 -2.563 5.211 -21.746 1.00 31.31 H new ATOM 0 HE3 LYS A 7 -2.815 3.477 -21.718 1.00 31.31 H new ATOM 0 HZ1 LYS A 7 -4.423 4.573 -23.137 1.00 42.54 H new ATOM 0 HZ2 LYS A 7 -5.211 3.851 -21.818 1.00 42.54 H new ATOM 0 HZ3 LYS A 7 -4.968 5.531 -21.845 1.00 42.54 H new ATOM 121 N TRP A 8 0.521 7.572 -18.429 1.00 2.12 N ATOM 122 CA TRP A 8 1.195 8.751 -18.961 1.00 52.22 C ATOM 123 C TRP A 8 1.935 9.500 -17.858 1.00 72.12 C ATOM 124 O TRP A 8 1.426 9.650 -16.747 1.00 71.12 O ATOM 125 CB TRP A 8 0.184 9.680 -19.636 1.00 2.12 C ATOM 126 CG TRP A 8 -0.630 10.479 -18.663 1.00 45.12 C ATOM 127 CD1 TRP A 8 -0.242 11.612 -18.006 1.00 63.22 C ATOM 128 CD2 TRP A 8 -1.968 10.204 -18.237 1.00 55.31 C ATOM 129 NE1 TRP A 8 -1.259 12.058 -17.197 1.00 61.32 N ATOM 130 CE2 TRP A 8 -2.329 11.212 -17.322 1.00 14.24 C ATOM 131 CE3 TRP A 8 -2.898 9.207 -18.541 1.00 73.53 C ATOM 132 CZ2 TRP A 8 -3.579 11.248 -16.709 1.00 31.23 C ATOM 133 CZ3 TRP A 8 -4.138 9.243 -17.932 1.00 10.10 C ATOM 134 CH2 TRP A 8 -4.470 10.258 -17.025 1.00 2.31 C ATOM 0 H TRP A 8 0.589 7.468 -17.417 1.00 2.12 H new ATOM 0 HA TRP A 8 1.924 8.419 -19.701 1.00 52.22 H new ATOM 0 HB2 TRP A 8 0.715 10.362 -20.301 1.00 2.12 H new ATOM 0 HB3 TRP A 8 -0.486 9.086 -20.258 1.00 2.12 H new ATOM 0 HD1 TRP A 8 0.722 12.087 -18.108 1.00 63.22 H new ATOM 0 HE1 TRP A 8 -1.223 12.885 -16.600 1.00 61.32 H new ATOM 0 HE3 TRP A 8 -2.652 8.421 -19.240 1.00 73.53 H new ATOM 0 HZ2 TRP A 8 -3.836 12.029 -16.009 1.00 31.23 H new ATOM 0 HZ3 TRP A 8 -4.863 8.476 -18.159 1.00 10.10 H new ATOM 0 HH2 TRP A 8 -5.448 10.259 -16.566 1.00 2.31 H new ATOM 145 N PHE A 9 3.138 9.968 -18.171 1.00 43.35 N ATOM 146 CA PHE A 9 3.949 10.701 -17.206 1.00 14.33 C ATOM 147 C PHE A 9 4.497 11.986 -17.819 1.00 54.35 C ATOM 148 O PHE A 9 5.494 11.967 -18.539 1.00 62.40 O ATOM 149 CB PHE A 9 5.102 9.828 -16.709 1.00 23.33 C ATOM 150 CG PHE A 9 6.038 10.544 -15.778 1.00 25.22 C ATOM 151 CD1 PHE A 9 5.816 10.537 -14.410 1.00 64.31 C ATOM 152 CD2 PHE A 9 7.141 11.224 -16.270 1.00 72.42 C ATOM 153 CE1 PHE A 9 6.676 11.196 -13.551 1.00 70.45 C ATOM 154 CE2 PHE A 9 8.004 11.884 -15.416 1.00 62.13 C ATOM 155 CZ PHE A 9 7.772 11.869 -14.055 1.00 72.10 C ATOM 0 H PHE A 9 3.573 9.853 -19.086 1.00 43.35 H new ATOM 0 HA PHE A 9 3.312 10.965 -16.362 1.00 14.33 H new ATOM 0 HB2 PHE A 9 4.693 8.955 -16.200 1.00 23.33 H new ATOM 0 HB3 PHE A 9 5.666 9.461 -17.567 1.00 23.33 H new ATOM 0 HD1 PHE A 9 4.962 10.011 -14.010 1.00 64.31 H new ATOM 0 HD2 PHE A 9 7.328 11.238 -17.334 1.00 72.42 H new ATOM 0 HE1 PHE A 9 6.491 11.185 -12.487 1.00 70.45 H new ATOM 0 HE2 PHE A 9 8.859 12.411 -15.813 1.00 62.13 H new ATOM 0 HZ PHE A 9 8.446 12.383 -13.386 1.00 72.10 H new ATOM 165 N ASN A 10 3.836 13.102 -17.529 1.00 55.35 N ATOM 166 CA ASN A 10 4.255 14.397 -18.053 1.00 51.13 C ATOM 167 C ASN A 10 5.579 14.832 -17.432 1.00 53.42 C ATOM 168 O ASN A 10 5.602 15.489 -16.392 1.00 14.03 O ATOM 169 CB ASN A 10 3.180 15.452 -17.783 1.00 5.31 C ATOM 170 CG ASN A 10 3.151 16.533 -18.846 1.00 50.13 C ATOM 171 OD1 ASN A 10 4.191 16.931 -19.371 1.00 52.44 O ATOM 172 ND2 ASN A 10 1.956 17.013 -19.169 1.00 14.45 N ATOM 0 H ASN A 10 3.008 13.136 -16.934 1.00 55.35 H new ATOM 0 HA ASN A 10 4.394 14.298 -19.130 1.00 51.13 H new ATOM 0 HB2 ASN A 10 2.204 14.968 -17.734 1.00 5.31 H new ATOM 0 HB3 ASN A 10 3.359 15.908 -16.809 1.00 5.31 H new ATOM 0 HD21 ASN A 10 1.874 17.741 -19.878 1.00 14.45 H new ATOM 0 HD22 ASN A 10 1.120 16.653 -18.708 1.00 14.45 H new ATOM 179 N ALA A 11 6.679 14.462 -18.078 1.00 64.04 N ATOM 180 CA ALA A 11 8.007 14.816 -17.591 1.00 52.04 C ATOM 181 C ALA A 11 8.268 16.310 -17.747 1.00 42.32 C ATOM 182 O ALA A 11 9.009 16.904 -16.964 1.00 55.53 O ATOM 183 CB ALA A 11 9.070 14.013 -18.326 1.00 20.10 C ATOM 0 H ALA A 11 6.677 13.917 -18.940 1.00 64.04 H new ATOM 0 HA ALA A 11 8.054 14.574 -16.529 1.00 52.04 H new ATOM 0 HB1 ALA A 11 10.056 14.287 -17.952 1.00 20.10 H new ATOM 0 HB2 ALA A 11 8.902 12.949 -18.160 1.00 20.10 H new ATOM 0 HB3 ALA A 11 9.014 14.227 -19.393 1.00 20.10 H new ATOM 189 N GLU A 12 7.656 16.911 -18.763 1.00 61.21 N ATOM 190 CA GLU A 12 7.825 18.336 -19.021 1.00 61.02 C ATOM 191 C GLU A 12 7.229 19.168 -17.889 1.00 44.23 C ATOM 192 O GLU A 12 7.856 20.106 -17.397 1.00 1.45 O ATOM 193 CB GLU A 12 7.169 18.718 -20.350 1.00 32.34 C ATOM 194 CG GLU A 12 7.388 20.169 -20.742 1.00 11.11 C ATOM 195 CD GLU A 12 7.218 20.403 -22.230 1.00 52.24 C ATOM 196 OE1 GLU A 12 7.988 19.811 -23.015 1.00 42.22 O ATOM 197 OE2 GLU A 12 6.315 21.178 -22.610 1.00 63.15 O ATOM 0 H GLU A 12 7.039 16.433 -19.420 1.00 61.21 H new ATOM 0 HA GLU A 12 8.893 18.545 -19.079 1.00 61.02 H new ATOM 0 HB2 GLU A 12 7.562 18.075 -21.137 1.00 32.34 H new ATOM 0 HB3 GLU A 12 6.098 18.526 -20.285 1.00 32.34 H new ATOM 0 HG2 GLU A 12 6.685 20.799 -20.196 1.00 11.11 H new ATOM 0 HG3 GLU A 12 8.390 20.475 -20.442 1.00 11.11 H new ATOM 204 N LYS A 13 6.014 18.818 -17.482 1.00 40.20 N ATOM 205 CA LYS A 13 5.332 19.531 -16.408 1.00 73.43 C ATOM 206 C LYS A 13 5.887 19.124 -15.047 1.00 11.11 C ATOM 207 O LYS A 13 5.959 19.938 -14.127 1.00 65.12 O ATOM 208 CB LYS A 13 3.827 19.254 -16.461 1.00 4.54 C ATOM 209 CG LYS A 13 3.159 19.762 -17.727 1.00 4.34 C ATOM 210 CD LYS A 13 2.723 21.211 -17.584 1.00 64.04 C ATOM 211 CE LYS A 13 1.465 21.334 -16.739 1.00 72.22 C ATOM 212 NZ LYS A 13 0.263 20.826 -17.457 1.00 11.10 N ATOM 0 H LYS A 13 5.481 18.045 -17.880 1.00 40.20 H new ATOM 0 HA LYS A 13 5.504 20.598 -16.546 1.00 73.43 H new ATOM 0 HB2 LYS A 13 3.661 18.180 -16.378 1.00 4.54 H new ATOM 0 HB3 LYS A 13 3.350 19.718 -15.597 1.00 4.54 H new ATOM 0 HG2 LYS A 13 3.849 19.670 -18.566 1.00 4.34 H new ATOM 0 HG3 LYS A 13 2.293 19.141 -17.957 1.00 4.34 H new ATOM 0 HD2 LYS A 13 3.526 21.790 -17.129 1.00 64.04 H new ATOM 0 HD3 LYS A 13 2.543 21.637 -18.571 1.00 64.04 H new ATOM 0 HE2 LYS A 13 1.595 20.778 -15.810 1.00 72.22 H new ATOM 0 HE3 LYS A 13 1.311 22.378 -16.467 1.00 72.22 H new ATOM 0 HZ1 LYS A 13 -0.460 21.572 -17.494 1.00 11.10 H new ATOM 0 HZ2 LYS A 13 0.527 20.551 -18.425 1.00 11.10 H new ATOM 0 HZ3 LYS A 13 -0.118 19.999 -16.954 1.00 11.10 H new ATOM 226 N GLY A 14 6.279 17.859 -14.926 1.00 41.33 N ATOM 227 CA GLY A 14 6.824 17.368 -13.674 1.00 60.12 C ATOM 228 C GLY A 14 5.818 16.555 -12.883 1.00 40.34 C ATOM 229 O GLY A 14 5.972 16.369 -11.676 1.00 13.30 O ATOM 0 H GLY A 14 6.229 17.166 -15.673 1.00 41.33 H new ATOM 0 HA2 GLY A 14 7.701 16.755 -13.879 1.00 60.12 H new ATOM 0 HA3 GLY A 14 7.159 18.212 -13.071 1.00 60.12 H new ATOM 233 N TYR A 15 4.785 16.071 -13.564 1.00 1.41 N ATOM 234 CA TYR A 15 3.747 15.278 -12.916 1.00 64.23 C ATOM 235 C TYR A 15 3.335 14.100 -13.794 1.00 22.23 C ATOM 236 O TYR A 15 3.775 13.978 -14.936 1.00 62.11 O ATOM 237 CB TYR A 15 2.529 16.149 -12.607 1.00 35.41 C ATOM 238 CG TYR A 15 1.663 16.429 -13.814 1.00 54.32 C ATOM 239 CD1 TYR A 15 0.641 15.561 -14.178 1.00 32.54 C ATOM 240 CD2 TYR A 15 1.867 17.562 -14.592 1.00 53.11 C ATOM 241 CE1 TYR A 15 -0.153 15.812 -15.280 1.00 45.32 C ATOM 242 CE2 TYR A 15 1.077 17.823 -15.695 1.00 65.35 C ATOM 243 CZ TYR A 15 0.069 16.945 -16.036 1.00 24.24 C ATOM 244 OH TYR A 15 -0.718 17.200 -17.135 1.00 11.12 O ATOM 0 H TYR A 15 4.644 16.214 -14.564 1.00 1.41 H new ATOM 0 HA TYR A 15 4.152 14.888 -11.982 1.00 64.23 H new ATOM 0 HB2 TYR A 15 1.926 15.658 -11.844 1.00 35.41 H new ATOM 0 HB3 TYR A 15 2.867 17.096 -12.186 1.00 35.41 H new ATOM 0 HD1 TYR A 15 0.464 14.674 -13.588 1.00 32.54 H new ATOM 0 HD2 TYR A 15 2.657 18.251 -14.330 1.00 53.11 H new ATOM 0 HE1 TYR A 15 -0.943 15.126 -15.548 1.00 45.32 H new ATOM 0 HE2 TYR A 15 1.248 18.710 -16.287 1.00 65.35 H new ATOM 0 HH TYR A 15 -0.431 18.037 -17.556 1.00 11.12 H new ATOM 254 N GLY A 16 2.486 13.234 -13.250 1.00 34.43 N ATOM 255 CA GLY A 16 2.027 12.076 -13.996 1.00 13.45 C ATOM 256 C GLY A 16 0.921 11.327 -13.280 1.00 35.31 C ATOM 257 O GLY A 16 0.572 11.654 -12.145 1.00 52.25 O ATOM 0 H GLY A 16 2.108 13.313 -12.306 1.00 34.43 H new ATOM 0 HA2 GLY A 16 1.670 12.396 -14.975 1.00 13.45 H new ATOM 0 HA3 GLY A 16 2.866 11.402 -14.167 1.00 13.45 H new ATOM 261 N PHE A 17 0.366 10.318 -13.944 1.00 55.42 N ATOM 262 CA PHE A 17 -0.710 9.522 -13.365 1.00 60.45 C ATOM 263 C PHE A 17 -0.551 8.048 -13.728 1.00 42.01 C ATOM 264 O PHE A 17 -0.452 7.694 -14.903 1.00 55.45 O ATOM 265 CB PHE A 17 -2.069 10.033 -13.848 1.00 41.30 C ATOM 266 CG PHE A 17 -2.587 11.198 -13.054 1.00 40.43 C ATOM 267 CD1 PHE A 17 -2.014 12.453 -13.186 1.00 52.12 C ATOM 268 CD2 PHE A 17 -3.647 11.039 -12.176 1.00 25.32 C ATOM 269 CE1 PHE A 17 -2.489 13.528 -12.458 1.00 22.55 C ATOM 270 CE2 PHE A 17 -4.126 12.109 -11.445 1.00 3.41 C ATOM 271 CZ PHE A 17 -3.545 13.355 -11.585 1.00 34.00 C ATOM 0 H PHE A 17 0.644 10.032 -14.883 1.00 55.42 H new ATOM 0 HA PHE A 17 -0.657 9.620 -12.281 1.00 60.45 H new ATOM 0 HB2 PHE A 17 -1.988 10.324 -14.895 1.00 41.30 H new ATOM 0 HB3 PHE A 17 -2.793 9.219 -13.799 1.00 41.30 H new ATOM 0 HD1 PHE A 17 -1.186 12.593 -13.866 1.00 52.12 H new ATOM 0 HD2 PHE A 17 -4.104 10.067 -12.062 1.00 25.32 H new ATOM 0 HE1 PHE A 17 -2.035 14.501 -12.572 1.00 22.55 H new ATOM 0 HE2 PHE A 17 -4.954 11.972 -10.765 1.00 3.41 H new ATOM 0 HZ PHE A 17 -3.916 14.192 -11.013 1.00 34.00 H new ATOM 281 N ILE A 18 -0.526 7.194 -12.711 1.00 23.05 N ATOM 282 CA ILE A 18 -0.379 5.759 -12.922 1.00 0.25 C ATOM 283 C ILE A 18 -1.732 5.057 -12.882 1.00 22.43 C ATOM 284 O ILE A 18 -2.661 5.517 -12.220 1.00 15.11 O ATOM 285 CB ILE A 18 0.547 5.127 -11.866 1.00 33.34 C ATOM 286 CG1 ILE A 18 1.910 5.821 -11.870 1.00 23.42 C ATOM 287 CG2 ILE A 18 0.704 3.636 -12.124 1.00 62.23 C ATOM 288 CD1 ILE A 18 2.644 5.720 -10.551 1.00 33.24 C ATOM 0 H ILE A 18 -0.606 7.471 -11.732 1.00 23.05 H new ATOM 0 HA ILE A 18 0.066 5.628 -13.908 1.00 0.25 H new ATOM 0 HB ILE A 18 0.096 5.260 -10.882 1.00 33.34 H new ATOM 0 HG12 ILE A 18 2.528 5.385 -12.655 1.00 23.42 H new ATOM 0 HG13 ILE A 18 1.772 6.873 -12.120 1.00 23.42 H new ATOM 0 HG21 ILE A 18 1.361 3.203 -11.370 1.00 62.23 H new ATOM 0 HG22 ILE A 18 -0.272 3.153 -12.075 1.00 62.23 H new ATOM 0 HG23 ILE A 18 1.136 3.481 -13.113 1.00 62.23 H new ATOM 0 HD11 ILE A 18 3.602 6.234 -10.627 1.00 33.24 H new ATOM 0 HD12 ILE A 18 2.046 6.182 -9.765 1.00 33.24 H new ATOM 0 HD13 ILE A 18 2.814 4.671 -10.308 1.00 33.24 H new ATOM 300 N GLN A 19 -1.833 3.938 -13.593 1.00 42.41 N ATOM 301 CA GLN A 19 -3.072 3.171 -13.638 1.00 11.42 C ATOM 302 C GLN A 19 -2.926 1.857 -12.878 1.00 74.13 C ATOM 303 O GLN A 19 -1.985 1.098 -13.108 1.00 51.23 O ATOM 304 CB GLN A 19 -3.473 2.895 -15.088 1.00 33.33 C ATOM 305 CG GLN A 19 -4.679 3.697 -15.549 1.00 73.10 C ATOM 306 CD GLN A 19 -4.697 5.102 -14.981 1.00 52.41 C ATOM 307 OE1 GLN A 19 -3.559 5.783 -15.049 1.00 55.41 O flip ATOM 308 NE2 GLN A 19 -5.722 5.571 -14.486 1.00 52.35 N flip ATOM 0 H GLN A 19 -1.072 3.543 -14.145 1.00 42.41 H new ATOM 0 HA GLN A 19 -3.853 3.761 -13.159 1.00 11.42 H new ATOM 0 HB2 GLN A 19 -2.628 3.119 -15.739 1.00 33.33 H new ATOM 0 HB3 GLN A 19 -3.689 1.833 -15.200 1.00 33.33 H new ATOM 0 HG2 GLN A 19 -4.681 3.749 -16.638 1.00 73.10 H new ATOM 0 HG3 GLN A 19 -5.591 3.178 -15.253 1.00 73.10 H new ATOM 0 HE21 GLN A 19 -6.575 5.012 -14.454 1.00 52.35 H new ATOM 0 HE22 GLN A 19 -5.718 6.518 -14.108 1.00 52.35 H new ATOM 385 N ASP A 25 -6.086 6.160 -10.863 1.00 41.43 N ATOM 386 CA ASP A 25 -6.193 7.582 -10.559 1.00 0.53 C ATOM 387 C ASP A 25 -5.302 7.954 -9.377 1.00 72.22 C ATOM 388 O ASP A 25 -5.781 8.132 -8.257 1.00 70.01 O ATOM 389 CB ASP A 25 -7.645 7.953 -10.254 1.00 75.35 C ATOM 390 CG ASP A 25 -7.890 9.447 -10.330 1.00 0.03 C ATOM 391 OD1 ASP A 25 -6.972 10.177 -10.757 1.00 4.32 O ATOM 392 OD2 ASP A 25 -8.999 9.886 -9.961 1.00 14.43 O ATOM 0 HA ASP A 25 -5.859 8.141 -11.433 1.00 0.53 H new ATOM 0 HB2 ASP A 25 -8.303 7.444 -10.959 1.00 75.35 H new ATOM 0 HB3 ASP A 25 -7.907 7.595 -9.258 1.00 75.35 H new ATOM 397 N VAL A 26 -4.003 8.068 -9.635 1.00 31.21 N ATOM 398 CA VAL A 26 -3.045 8.418 -8.593 1.00 60.31 C ATOM 399 C VAL A 26 -2.214 9.631 -8.996 1.00 31.14 C ATOM 400 O VAL A 26 -1.934 9.841 -10.176 1.00 22.10 O ATOM 401 CB VAL A 26 -2.100 7.242 -8.282 1.00 43.11 C ATOM 402 CG1 VAL A 26 -0.790 7.395 -9.041 1.00 31.43 C ATOM 403 CG2 VAL A 26 -1.850 7.142 -6.785 1.00 25.20 C ATOM 0 H VAL A 26 -3.590 7.923 -10.556 1.00 31.21 H new ATOM 0 HA VAL A 26 -3.622 8.657 -7.699 1.00 60.31 H new ATOM 0 HB VAL A 26 -2.577 6.318 -8.610 1.00 43.11 H new ATOM 0 HG11 VAL A 26 -0.135 6.555 -8.809 1.00 31.43 H new ATOM 0 HG12 VAL A 26 -0.990 7.414 -10.112 1.00 31.43 H new ATOM 0 HG13 VAL A 26 -0.305 8.326 -8.746 1.00 31.43 H new ATOM 0 HG21 VAL A 26 -1.180 6.306 -6.583 1.00 25.20 H new ATOM 0 HG22 VAL A 26 -1.394 8.066 -6.430 1.00 25.20 H new ATOM 0 HG23 VAL A 26 -2.796 6.982 -6.268 1.00 25.20 H new ATOM 413 N PHE A 27 -1.822 10.427 -8.007 1.00 11.24 N ATOM 414 CA PHE A 27 -1.023 11.621 -8.257 1.00 61.13 C ATOM 415 C PHE A 27 0.459 11.342 -8.024 1.00 41.02 C ATOM 416 O PHE A 27 0.870 10.990 -6.918 1.00 73.02 O ATOM 417 CB PHE A 27 -1.485 12.768 -7.357 1.00 13.40 C ATOM 418 CG PHE A 27 -1.437 14.112 -8.026 1.00 53.13 C ATOM 419 CD1 PHE A 27 -0.306 14.517 -8.716 1.00 50.13 C ATOM 420 CD2 PHE A 27 -2.524 14.970 -7.966 1.00 44.10 C ATOM 421 CE1 PHE A 27 -0.259 15.753 -9.332 1.00 52.43 C ATOM 422 CE2 PHE A 27 -2.483 16.208 -8.581 1.00 23.55 C ATOM 423 CZ PHE A 27 -1.349 16.599 -9.265 1.00 52.15 C ATOM 0 H PHE A 27 -2.045 10.267 -7.025 1.00 11.24 H new ATOM 0 HA PHE A 27 -1.161 11.908 -9.299 1.00 61.13 H new ATOM 0 HB2 PHE A 27 -2.505 12.572 -7.027 1.00 13.40 H new ATOM 0 HB3 PHE A 27 -0.860 12.793 -6.464 1.00 13.40 H new ATOM 0 HD1 PHE A 27 0.549 13.859 -8.773 1.00 50.13 H new ATOM 0 HD2 PHE A 27 -3.413 14.668 -7.433 1.00 44.10 H new ATOM 0 HE1 PHE A 27 0.629 16.057 -9.865 1.00 52.43 H new ATOM 0 HE2 PHE A 27 -3.336 16.868 -8.526 1.00 23.55 H new ATOM 0 HZ PHE A 27 -1.314 17.565 -9.747 1.00 52.15 H new ATOM 433 N VAL A 28 1.258 11.502 -9.075 1.00 34.51 N ATOM 434 CA VAL A 28 2.694 11.268 -8.986 1.00 20.11 C ATOM 435 C VAL A 28 3.478 12.431 -9.584 1.00 20.34 C ATOM 436 O VAL A 28 3.075 13.013 -10.591 1.00 73.00 O ATOM 437 CB VAL A 28 3.097 9.967 -9.706 1.00 52.42 C ATOM 438 CG1 VAL A 28 2.006 8.917 -9.562 1.00 52.34 C ATOM 439 CG2 VAL A 28 3.395 10.241 -11.173 1.00 14.34 C ATOM 0 H VAL A 28 0.935 11.793 -9.998 1.00 34.51 H new ATOM 0 HA VAL A 28 2.935 11.177 -7.927 1.00 20.11 H new ATOM 0 HB VAL A 28 4.004 9.580 -9.241 1.00 52.42 H new ATOM 0 HG11 VAL A 28 2.308 8.005 -10.077 1.00 52.34 H new ATOM 0 HG12 VAL A 28 1.846 8.701 -8.506 1.00 52.34 H new ATOM 0 HG13 VAL A 28 1.081 9.291 -10.000 1.00 52.34 H new ATOM 0 HG21 VAL A 28 3.678 9.311 -11.667 1.00 14.34 H new ATOM 0 HG22 VAL A 28 2.507 10.652 -11.654 1.00 14.34 H new ATOM 0 HG23 VAL A 28 4.213 10.957 -11.251 1.00 14.34 H new ATOM 449 N HIS A 29 4.602 12.764 -8.956 1.00 54.34 N ATOM 450 CA HIS A 29 5.444 13.858 -9.427 1.00 61.02 C ATOM 451 C HIS A 29 6.853 13.363 -9.739 1.00 61.22 C ATOM 452 O HIS A 29 7.287 12.330 -9.228 1.00 12.34 O ATOM 453 CB HIS A 29 5.502 14.972 -8.381 1.00 63.41 C ATOM 454 CG HIS A 29 4.463 16.032 -8.577 1.00 44.42 C ATOM 455 ND1 HIS A 29 4.534 17.274 -7.982 1.00 0.22 N ATOM 456 CD2 HIS A 29 3.325 16.032 -9.309 1.00 50.13 C ATOM 457 CE1 HIS A 29 3.483 17.991 -8.338 1.00 1.12 C ATOM 458 NE2 HIS A 29 2.734 17.261 -9.144 1.00 31.53 N ATOM 0 H HIS A 29 4.950 12.293 -8.121 1.00 54.34 H new ATOM 0 HA HIS A 29 5.005 14.253 -10.343 1.00 61.02 H new ATOM 0 HB2 HIS A 29 5.381 14.535 -7.390 1.00 63.41 H new ATOM 0 HB3 HIS A 29 6.489 15.433 -8.408 1.00 63.41 H new ATOM 0 HD1 HIS A 29 5.281 17.590 -7.364 1.00 0.22 H new ATOM 0 HD2 HIS A 29 2.951 15.217 -9.911 1.00 50.13 H new ATOM 0 HE1 HIS A 29 3.272 19.002 -8.023 1.00 1.12 H new ATOM 466 N PHE A 30 7.563 14.105 -10.582 1.00 52.34 N ATOM 467 CA PHE A 30 8.922 13.741 -10.964 1.00 62.21 C ATOM 468 C PHE A 30 9.812 13.593 -9.733 1.00 74.21 C ATOM 469 O PHE A 30 10.822 12.889 -9.763 1.00 12.01 O ATOM 470 CB PHE A 30 9.509 14.793 -11.908 1.00 20.42 C ATOM 471 CG PHE A 30 9.967 16.039 -11.206 1.00 31.03 C ATOM 472 CD1 PHE A 30 9.051 16.889 -10.608 1.00 12.33 C ATOM 473 CD2 PHE A 30 11.313 16.360 -11.143 1.00 43.04 C ATOM 474 CE1 PHE A 30 9.470 18.037 -9.962 1.00 15.22 C ATOM 475 CE2 PHE A 30 11.738 17.506 -10.498 1.00 50.55 C ATOM 476 CZ PHE A 30 10.815 18.346 -9.906 1.00 72.51 C ATOM 0 H PHE A 30 7.219 14.963 -11.014 1.00 52.34 H new ATOM 0 HA PHE A 30 8.883 12.782 -11.480 1.00 62.21 H new ATOM 0 HB2 PHE A 30 10.352 14.358 -12.445 1.00 20.42 H new ATOM 0 HB3 PHE A 30 8.759 15.060 -12.653 1.00 20.42 H new ATOM 0 HD1 PHE A 30 7.998 16.652 -10.647 1.00 12.33 H new ATOM 0 HD2 PHE A 30 12.039 15.707 -11.604 1.00 43.04 H new ATOM 0 HE1 PHE A 30 8.746 18.692 -9.501 1.00 15.22 H new ATOM 0 HE2 PHE A 30 12.791 17.745 -10.457 1.00 50.55 H new ATOM 0 HZ PHE A 30 11.144 19.242 -9.401 1.00 72.51 H new ATOM 486 N THR A 31 9.429 14.262 -8.650 1.00 1.11 N ATOM 487 CA THR A 31 10.191 14.208 -7.409 1.00 22.41 C ATOM 488 C THR A 31 9.650 13.129 -6.478 1.00 75.20 C ATOM 489 O THR A 31 9.890 13.159 -5.271 1.00 53.05 O ATOM 490 CB THR A 31 10.168 15.562 -6.675 1.00 72.23 C ATOM 491 OG1 THR A 31 8.881 16.173 -6.816 1.00 35.01 O ATOM 492 CG2 THR A 31 11.239 16.492 -7.223 1.00 3.50 C ATOM 0 H THR A 31 8.595 14.848 -8.608 1.00 1.11 H new ATOM 0 HA THR A 31 11.219 13.968 -7.680 1.00 22.41 H new ATOM 0 HB THR A 31 10.371 15.382 -5.619 1.00 72.23 H new ATOM 0 HG1 THR A 31 8.867 16.722 -7.627 1.00 35.01 H new ATOM 0 HG21 THR A 31 11.204 17.442 -6.690 1.00 3.50 H new ATOM 0 HG22 THR A 31 12.220 16.036 -7.088 1.00 3.50 H new ATOM 0 HG23 THR A 31 11.062 16.665 -8.284 1.00 3.50 H new ATOM 500 N ALA A 32 8.918 12.176 -7.046 1.00 70.05 N ATOM 501 CA ALA A 32 8.345 11.086 -6.267 1.00 74.22 C ATOM 502 C ALA A 32 8.822 9.732 -6.783 1.00 11.35 C ATOM 503 O ALA A 32 8.527 8.693 -6.191 1.00 55.33 O ATOM 504 CB ALA A 32 6.825 11.158 -6.297 1.00 1.00 C ATOM 0 H ALA A 32 8.708 12.137 -8.043 1.00 70.05 H new ATOM 0 HA ALA A 32 8.683 11.193 -5.236 1.00 74.22 H new ATOM 0 HB1 ALA A 32 6.410 10.338 -5.711 1.00 1.00 H new ATOM 0 HB2 ALA A 32 6.497 12.108 -5.874 1.00 1.00 H new ATOM 0 HB3 ALA A 32 6.477 11.080 -7.327 1.00 1.00 H new ATOM 510 N ILE A 33 9.560 9.752 -7.887 1.00 60.12 N ATOM 511 CA ILE A 33 10.078 8.526 -8.481 1.00 61.31 C ATOM 512 C ILE A 33 11.444 8.170 -7.905 1.00 4.33 C ATOM 513 O ILE A 33 12.330 9.020 -7.813 1.00 72.21 O ATOM 514 CB ILE A 33 10.195 8.647 -10.012 1.00 1.41 C ATOM 515 CG1 ILE A 33 8.811 8.834 -10.638 1.00 4.02 C ATOM 516 CG2 ILE A 33 10.883 7.419 -10.590 1.00 14.42 C ATOM 517 CD1 ILE A 33 8.446 10.283 -10.875 1.00 71.41 C ATOM 0 H ILE A 33 9.813 10.604 -8.388 1.00 60.12 H new ATOM 0 HA ILE A 33 9.367 7.735 -8.241 1.00 61.31 H new ATOM 0 HB ILE A 33 10.801 9.522 -10.247 1.00 1.41 H new ATOM 0 HG12 ILE A 33 8.775 8.299 -11.587 1.00 4.02 H new ATOM 0 HG13 ILE A 33 8.063 8.381 -9.988 1.00 4.02 H new ATOM 0 HG21 ILE A 33 10.958 7.520 -11.673 1.00 14.42 H new ATOM 0 HG22 ILE A 33 11.882 7.327 -10.164 1.00 14.42 H new ATOM 0 HG23 ILE A 33 10.302 6.529 -10.348 1.00 14.42 H new ATOM 0 HD11 ILE A 33 7.453 10.340 -11.320 1.00 71.41 H new ATOM 0 HD12 ILE A 33 8.449 10.819 -9.926 1.00 71.41 H new ATOM 0 HD13 ILE A 33 9.173 10.736 -11.550 1.00 71.41 H new ATOM 529 N GLU A 34 11.608 6.909 -7.519 1.00 60.43 N ATOM 530 CA GLU A 34 12.868 6.441 -6.953 1.00 34.13 C ATOM 531 C GLU A 34 13.537 5.427 -7.877 1.00 14.15 C ATOM 532 O GLU A 34 13.353 4.220 -7.727 1.00 21.52 O ATOM 533 CB GLU A 34 12.632 5.815 -5.576 1.00 42.42 C ATOM 534 CG GLU A 34 11.878 6.721 -4.617 1.00 61.11 C ATOM 535 CD GLU A 34 12.759 7.254 -3.504 1.00 33.35 C ATOM 536 OE1 GLU A 34 13.081 6.479 -2.579 1.00 15.13 O ATOM 537 OE2 GLU A 34 13.126 8.446 -3.558 1.00 2.23 O ATOM 0 H GLU A 34 10.885 6.193 -7.588 1.00 60.43 H new ATOM 0 HA GLU A 34 13.530 7.300 -6.846 1.00 34.13 H new ATOM 0 HB2 GLU A 34 12.075 4.886 -5.699 1.00 42.42 H new ATOM 0 HB3 GLU A 34 13.594 5.554 -5.135 1.00 42.42 H new ATOM 0 HG2 GLU A 34 11.453 7.558 -5.172 1.00 61.11 H new ATOM 0 HG3 GLU A 34 11.044 6.170 -4.183 1.00 61.11 H new ATOM 650 N ASN A 42 7.748 5.035 -17.631 1.00 73.44 N ATOM 651 CA ASN A 42 7.585 4.838 -19.067 1.00 71.42 C ATOM 652 C ASN A 42 6.150 4.442 -19.403 1.00 23.32 C ATOM 653 O ASN A 42 5.593 3.524 -18.802 1.00 22.31 O ATOM 654 CB ASN A 42 8.553 3.764 -19.569 1.00 32.13 C ATOM 655 CG ASN A 42 10.003 4.192 -19.450 1.00 72.30 C ATOM 656 OD1 ASN A 42 10.360 5.318 -19.796 1.00 73.13 O ATOM 657 ND2 ASN A 42 10.847 3.292 -18.959 1.00 33.33 N ATOM 0 HA ASN A 42 7.809 5.781 -19.565 1.00 71.42 H new ATOM 0 HB2 ASN A 42 8.400 2.846 -19.001 1.00 32.13 H new ATOM 0 HB3 ASN A 42 8.329 3.535 -20.611 1.00 32.13 H new ATOM 0 HD21 ASN A 42 11.835 3.522 -18.856 1.00 33.33 H new ATOM 0 HD22 ASN A 42 10.507 2.370 -18.685 1.00 33.33 H new ATOM 664 N GLU A 43 5.559 5.141 -20.367 1.00 22.32 N ATOM 665 CA GLU A 43 4.189 4.862 -20.782 1.00 24.33 C ATOM 666 C GLU A 43 4.046 3.416 -21.248 1.00 31.33 C ATOM 667 O GLU A 43 4.703 2.990 -22.197 1.00 34.21 O ATOM 668 CB GLU A 43 3.768 5.814 -21.903 1.00 4.44 C ATOM 669 CG GLU A 43 2.383 5.528 -22.456 1.00 54.41 C ATOM 670 CD GLU A 43 2.082 6.320 -23.714 1.00 12.22 C ATOM 671 OE1 GLU A 43 2.989 6.453 -24.561 1.00 44.34 O ATOM 672 OE2 GLU A 43 0.940 6.807 -23.851 1.00 21.35 O ATOM 0 H GLU A 43 6.007 5.904 -20.875 1.00 22.32 H new ATOM 0 HA GLU A 43 3.538 5.015 -19.922 1.00 24.33 H new ATOM 0 HB2 GLU A 43 3.796 6.837 -21.529 1.00 4.44 H new ATOM 0 HB3 GLU A 43 4.494 5.751 -22.714 1.00 4.44 H new ATOM 0 HG2 GLU A 43 2.295 4.463 -22.672 1.00 54.41 H new ATOM 0 HG3 GLU A 43 1.637 5.762 -21.696 1.00 54.41 H new ATOM 679 N GLY A 44 3.182 2.665 -20.571 1.00 73.12 N ATOM 680 CA GLY A 44 2.968 1.275 -20.929 1.00 74.03 C ATOM 681 C GLY A 44 3.864 0.331 -20.152 1.00 42.45 C ATOM 682 O GLY A 44 3.896 -0.868 -20.424 1.00 62.31 O ATOM 0 H GLY A 44 2.627 2.995 -19.781 1.00 73.12 H new ATOM 0 HA2 GLY A 44 1.926 1.013 -20.748 1.00 74.03 H new ATOM 0 HA3 GLY A 44 3.148 1.146 -21.996 1.00 74.03 H new ATOM 686 N GLU A 45 4.595 0.875 -19.184 1.00 65.14 N ATOM 687 CA GLU A 45 5.499 0.072 -18.368 1.00 52.41 C ATOM 688 C GLU A 45 4.937 -0.118 -16.962 1.00 63.00 C ATOM 689 O GLU A 45 4.065 0.632 -16.523 1.00 1.32 O ATOM 690 CB GLU A 45 6.877 0.733 -18.294 1.00 21.34 C ATOM 691 CG GLU A 45 7.920 -0.114 -17.584 1.00 21.21 C ATOM 692 CD GLU A 45 9.323 0.128 -18.107 1.00 74.11 C ATOM 693 OE1 GLU A 45 9.531 -0.004 -19.331 1.00 53.32 O ATOM 694 OE2 GLU A 45 10.212 0.449 -17.291 1.00 41.45 O ATOM 0 H GLU A 45 4.579 1.867 -18.946 1.00 65.14 H new ATOM 0 HA GLU A 45 5.599 -0.907 -18.836 1.00 52.41 H new ATOM 0 HB2 GLU A 45 7.223 0.948 -19.305 1.00 21.34 H new ATOM 0 HB3 GLU A 45 6.785 1.689 -17.779 1.00 21.34 H new ATOM 0 HG2 GLU A 45 7.892 0.102 -16.516 1.00 21.21 H new ATOM 0 HG3 GLU A 45 7.669 -1.168 -17.703 1.00 21.21 H new ATOM 701 N HIS A 46 5.443 -1.128 -16.261 1.00 3.42 N ATOM 702 CA HIS A 46 4.993 -1.418 -14.904 1.00 52.41 C ATOM 703 C HIS A 46 5.823 -0.649 -13.880 1.00 61.52 C ATOM 704 O HIS A 46 7.032 -0.486 -14.043 1.00 24.11 O ATOM 705 CB HIS A 46 5.079 -2.918 -14.625 1.00 61.54 C ATOM 706 CG HIS A 46 4.638 -3.768 -15.778 1.00 5.15 C ATOM 707 ND1 HIS A 46 3.377 -4.317 -15.869 1.00 31.15 N ATOM 708 CD2 HIS A 46 5.299 -4.160 -16.892 1.00 22.32 C ATOM 709 CE1 HIS A 46 3.281 -5.012 -16.988 1.00 42.20 C ATOM 710 NE2 HIS A 46 4.434 -4.932 -17.628 1.00 22.34 N ATOM 0 H HIS A 46 6.164 -1.759 -16.610 1.00 3.42 H new ATOM 0 HA HIS A 46 3.954 -1.099 -14.816 1.00 52.41 H new ATOM 0 HB2 HIS A 46 6.107 -3.173 -14.368 1.00 61.54 H new ATOM 0 HB3 HIS A 46 4.466 -3.153 -13.755 1.00 61.54 H new ATOM 0 HD2 HIS A 46 6.317 -3.912 -17.153 1.00 22.32 H new ATOM 0 HE1 HIS A 46 2.409 -5.553 -17.323 1.00 42.20 H new ATOM 0 HE2 HIS A 46 4.647 -5.372 -18.523 1.00 22.34 H new ATOM 718 N VAL A 47 5.165 -0.179 -12.825 1.00 64.11 N ATOM 719 CA VAL A 47 5.843 0.572 -11.774 1.00 74.45 C ATOM 720 C VAL A 47 5.038 0.553 -10.480 1.00 14.41 C ATOM 721 O VAL A 47 3.812 0.661 -10.499 1.00 31.43 O ATOM 722 CB VAL A 47 6.084 2.033 -12.196 1.00 10.44 C ATOM 723 CG1 VAL A 47 7.296 2.133 -13.110 1.00 34.23 C ATOM 724 CG2 VAL A 47 4.847 2.604 -12.873 1.00 32.54 C ATOM 0 H VAL A 47 4.164 -0.305 -12.675 1.00 64.11 H new ATOM 0 HA VAL A 47 6.805 0.087 -11.607 1.00 74.45 H new ATOM 0 HB VAL A 47 6.285 2.622 -11.301 1.00 10.44 H new ATOM 0 HG11 VAL A 47 7.450 3.173 -13.397 1.00 34.23 H new ATOM 0 HG12 VAL A 47 8.179 1.767 -12.585 1.00 34.23 H new ATOM 0 HG13 VAL A 47 7.129 1.531 -14.003 1.00 34.23 H new ATOM 0 HG21 VAL A 47 5.036 3.637 -13.164 1.00 32.54 H new ATOM 0 HG22 VAL A 47 4.612 2.014 -13.759 1.00 32.54 H new ATOM 0 HG23 VAL A 47 4.005 2.570 -12.181 1.00 32.54 H new ATOM 734 N GLU A 48 5.736 0.418 -9.357 1.00 31.50 N ATOM 735 CA GLU A 48 5.085 0.385 -8.053 1.00 10.14 C ATOM 736 C GLU A 48 5.096 1.767 -7.405 1.00 20.45 C ATOM 737 O GLU A 48 6.149 2.387 -7.256 1.00 63.34 O ATOM 738 CB GLU A 48 5.779 -0.625 -7.137 1.00 34.54 C ATOM 739 CG GLU A 48 5.397 -0.482 -5.673 1.00 21.21 C ATOM 740 CD GLU A 48 6.072 -1.514 -4.790 1.00 60.24 C ATOM 741 OE1 GLU A 48 7.297 -1.710 -4.936 1.00 35.50 O ATOM 742 OE2 GLU A 48 5.375 -2.125 -3.954 1.00 32.44 O ATOM 0 H GLU A 48 6.752 0.330 -9.324 1.00 31.50 H new ATOM 0 HA GLU A 48 4.049 0.079 -8.200 1.00 10.14 H new ATOM 0 HB2 GLU A 48 5.534 -1.633 -7.471 1.00 34.54 H new ATOM 0 HB3 GLU A 48 6.858 -0.510 -7.235 1.00 34.54 H new ATOM 0 HG2 GLU A 48 5.664 0.517 -5.328 1.00 21.21 H new ATOM 0 HG3 GLU A 48 4.316 -0.575 -5.573 1.00 21.21 H new ATOM 749 N PHE A 49 3.916 2.243 -7.021 1.00 3.04 N ATOM 750 CA PHE A 49 3.789 3.552 -6.390 1.00 32.41 C ATOM 751 C PHE A 49 3.159 3.429 -5.005 1.00 41.04 C ATOM 752 O PHE A 49 2.270 2.607 -4.788 1.00 22.53 O ATOM 753 CB PHE A 49 2.947 4.483 -7.265 1.00 3.13 C ATOM 754 CG PHE A 49 1.603 3.917 -7.623 1.00 63.34 C ATOM 755 CD1 PHE A 49 1.478 2.991 -8.647 1.00 14.22 C ATOM 756 CD2 PHE A 49 0.465 4.310 -6.938 1.00 5.25 C ATOM 757 CE1 PHE A 49 0.242 2.468 -8.979 1.00 63.33 C ATOM 758 CE2 PHE A 49 -0.772 3.790 -7.265 1.00 72.12 C ATOM 759 CZ PHE A 49 -0.884 2.868 -8.288 1.00 52.41 C ATOM 0 H PHE A 49 3.035 1.742 -7.136 1.00 3.04 H new ATOM 0 HA PHE A 49 4.788 3.973 -6.279 1.00 32.41 H new ATOM 0 HB2 PHE A 49 2.806 5.430 -6.743 1.00 3.13 H new ATOM 0 HB3 PHE A 49 3.496 4.702 -8.181 1.00 3.13 H new ATOM 0 HD1 PHE A 49 2.356 2.675 -9.191 1.00 14.22 H new ATOM 0 HD2 PHE A 49 0.546 5.032 -6.139 1.00 5.25 H new ATOM 0 HE1 PHE A 49 0.158 1.747 -9.779 1.00 63.33 H new ATOM 0 HE2 PHE A 49 -1.651 4.104 -6.722 1.00 72.12 H new ATOM 0 HZ PHE A 49 -1.850 2.461 -8.546 1.00 52.41 H new ATOM 769 N GLU A 50 3.628 4.253 -4.074 1.00 13.25 N ATOM 770 CA GLU A 50 3.111 4.236 -2.710 1.00 25.01 C ATOM 771 C GLU A 50 2.181 5.420 -2.466 1.00 15.24 C ATOM 772 O GLU A 50 2.631 6.532 -2.188 1.00 22.43 O ATOM 773 CB GLU A 50 4.264 4.263 -1.704 1.00 42.41 C ATOM 774 CG GLU A 50 4.956 2.921 -1.534 1.00 53.11 C ATOM 775 CD GLU A 50 6.025 2.948 -0.459 1.00 35.52 C ATOM 776 OE1 GLU A 50 6.098 3.950 0.282 1.00 55.34 O ATOM 777 OE2 GLU A 50 6.788 1.964 -0.358 1.00 1.31 O ATOM 0 H GLU A 50 4.364 4.940 -4.238 1.00 13.25 H new ATOM 0 HA GLU A 50 2.542 3.316 -2.576 1.00 25.01 H new ATOM 0 HB2 GLU A 50 4.998 5.002 -2.025 1.00 42.41 H new ATOM 0 HB3 GLU A 50 3.883 4.591 -0.737 1.00 42.41 H new ATOM 0 HG2 GLU A 50 4.214 2.163 -1.284 1.00 53.11 H new ATOM 0 HG3 GLU A 50 5.406 2.626 -2.482 1.00 53.11 H new ATOM 784 N VAL A 51 0.879 5.174 -2.572 1.00 34.31 N ATOM 785 CA VAL A 51 -0.117 6.218 -2.362 1.00 42.23 C ATOM 786 C VAL A 51 -0.087 6.726 -0.925 1.00 23.40 C ATOM 787 O VAL A 51 -0.322 5.968 0.016 1.00 73.05 O ATOM 788 CB VAL A 51 -1.536 5.715 -2.688 1.00 24.21 C ATOM 789 CG1 VAL A 51 -1.655 5.371 -4.165 1.00 25.22 C ATOM 790 CG2 VAL A 51 -1.886 4.514 -1.822 1.00 71.14 C ATOM 0 H VAL A 51 0.489 4.260 -2.802 1.00 34.31 H new ATOM 0 HA VAL A 51 0.135 7.035 -3.038 1.00 42.23 H new ATOM 0 HB VAL A 51 -2.246 6.513 -2.468 1.00 24.21 H new ATOM 0 HG11 VAL A 51 -2.664 5.018 -4.376 1.00 25.22 H new ATOM 0 HG12 VAL A 51 -1.449 6.259 -4.763 1.00 25.22 H new ATOM 0 HG13 VAL A 51 -0.937 4.590 -4.416 1.00 25.22 H new ATOM 0 HG21 VAL A 51 -2.892 4.171 -2.065 1.00 71.14 H new ATOM 0 HG22 VAL A 51 -1.174 3.711 -2.009 1.00 71.14 H new ATOM 0 HG23 VAL A 51 -1.844 4.799 -0.771 1.00 71.14 H new ATOM 800 N GLU A 52 0.204 8.013 -0.763 1.00 63.44 N ATOM 801 CA GLU A 52 0.265 8.621 0.560 1.00 23.14 C ATOM 802 C GLU A 52 -0.942 9.523 0.801 1.00 41.02 C ATOM 803 O GLU A 52 -1.594 9.992 -0.132 1.00 43.14 O ATOM 804 CB GLU A 52 1.557 9.426 0.717 1.00 52.30 C ATOM 805 CG GLU A 52 2.550 8.802 1.683 1.00 41.14 C ATOM 806 CD GLU A 52 3.118 9.807 2.666 1.00 33.12 C ATOM 807 OE1 GLU A 52 2.387 10.748 3.040 1.00 52.20 O ATOM 808 OE2 GLU A 52 4.292 9.653 3.062 1.00 71.41 O ATOM 0 H GLU A 52 0.401 8.654 -1.532 1.00 63.44 H new ATOM 0 HA GLU A 52 0.252 7.821 1.300 1.00 23.14 H new ATOM 0 HB2 GLU A 52 2.030 9.532 -0.259 1.00 52.30 H new ATOM 0 HB3 GLU A 52 1.310 10.430 1.062 1.00 52.30 H new ATOM 0 HG2 GLU A 52 2.060 7.998 2.233 1.00 41.14 H new ATOM 0 HG3 GLU A 52 3.366 8.351 1.118 1.00 41.14 H new ATOM 815 N PRO A 53 -1.248 9.772 2.083 1.00 70.13 N ATOM 816 CA PRO A 53 -2.378 10.619 2.477 1.00 62.22 C ATOM 817 C PRO A 53 -2.144 12.089 2.145 1.00 23.32 C ATOM 818 O PRO A 53 -2.508 12.558 1.068 1.00 32.20 O ATOM 819 CB PRO A 53 -2.459 10.419 3.992 1.00 34.12 C ATOM 820 CG PRO A 53 -1.080 10.031 4.398 1.00 65.31 C ATOM 821 CD PRO A 53 -0.515 9.246 3.246 1.00 4.03 C ATOM 0 HA PRO A 53 -3.293 10.351 1.948 1.00 62.22 H new ATOM 0 HB2 PRO A 53 -2.778 11.332 4.495 1.00 34.12 H new ATOM 0 HB3 PRO A 53 -3.181 9.644 4.251 1.00 34.12 H new ATOM 0 HG2 PRO A 53 -0.472 10.911 4.606 1.00 65.31 H new ATOM 0 HG3 PRO A 53 -1.095 9.432 5.308 1.00 65.31 H new ATOM 0 HD2 PRO A 53 0.560 9.397 3.146 1.00 4.03 H new ATOM 0 HD3 PRO A 53 -0.676 8.175 3.372 1.00 4.03 H new ATOM 829 N GLY A 54 -1.532 12.811 3.079 1.00 11.30 N ATOM 830 CA GLY A 54 -1.260 14.221 2.866 1.00 24.32 C ATOM 831 C GLY A 54 -0.076 14.450 1.947 1.00 0.25 C ATOM 832 O GLY A 54 0.881 15.132 2.316 1.00 70.45 O ATOM 0 H GLY A 54 -1.220 12.445 3.979 1.00 11.30 H new ATOM 0 HA2 GLY A 54 -2.143 14.698 2.442 1.00 24.32 H new ATOM 0 HA3 GLY A 54 -1.069 14.700 3.826 1.00 24.32 H new ATOM 836 N ARG A 55 -0.139 13.879 0.749 1.00 34.23 N ATOM 837 CA ARG A 55 0.937 14.022 -0.224 1.00 11.25 C ATOM 838 C ARG A 55 0.382 14.371 -1.601 1.00 74.34 C ATOM 839 O ARG A 55 0.935 15.210 -2.311 1.00 33.02 O ATOM 840 CB ARG A 55 1.756 12.733 -0.303 1.00 62.33 C ATOM 841 CG ARG A 55 2.751 12.572 0.835 1.00 73.43 C ATOM 842 CD ARG A 55 3.991 13.425 0.616 1.00 74.51 C ATOM 843 NE ARG A 55 4.035 14.568 1.523 1.00 40.53 N ATOM 844 CZ ARG A 55 4.786 15.644 1.313 1.00 53.03 C ATOM 845 NH1 ARG A 55 5.550 15.722 0.232 1.00 3.23 N ATOM 846 NH2 ARG A 55 4.772 16.645 2.184 1.00 22.42 N ATOM 0 H ARG A 55 -0.924 13.313 0.429 1.00 34.23 H new ATOM 0 HA ARG A 55 1.584 14.836 0.104 1.00 11.25 H new ATOM 0 HB2 ARG A 55 1.077 11.881 -0.304 1.00 62.33 H new ATOM 0 HB3 ARG A 55 2.294 12.712 -1.251 1.00 62.33 H new ATOM 0 HG2 ARG A 55 2.277 12.852 1.776 1.00 73.43 H new ATOM 0 HG3 ARG A 55 3.039 11.524 0.922 1.00 73.43 H new ATOM 0 HD2 ARG A 55 4.882 12.814 0.760 1.00 74.51 H new ATOM 0 HD3 ARG A 55 4.010 13.779 -0.415 1.00 74.51 H new ATOM 0 HE ARG A 55 3.458 14.539 2.364 1.00 40.53 H new ATOM 0 HH11 ARG A 55 5.562 14.955 -0.440 1.00 3.23 H new ATOM 0 HH12 ARG A 55 6.126 16.549 0.073 1.00 3.23 H new ATOM 0 HH21 ARG A 55 4.184 16.589 3.016 1.00 22.42 H new ATOM 0 HH22 ARG A 55 5.349 17.470 2.022 1.00 22.42 H new ATOM 860 N GLY A 56 -0.716 13.719 -1.974 1.00 0.02 N ATOM 861 CA GLY A 56 -1.327 13.973 -3.265 1.00 53.12 C ATOM 862 C GLY A 56 -2.370 15.072 -3.207 1.00 32.41 C ATOM 863 O GLY A 56 -3.202 15.100 -2.301 1.00 2.23 O ATOM 0 H GLY A 56 -1.193 13.020 -1.405 1.00 0.02 H new ATOM 0 HA2 GLY A 56 -0.553 14.248 -3.982 1.00 53.12 H new ATOM 0 HA3 GLY A 56 -1.789 13.056 -3.631 1.00 53.12 H new ATOM 867 N GLY A 57 -2.325 15.980 -4.176 1.00 54.45 N ATOM 868 CA GLY A 57 -3.278 17.075 -4.212 1.00 21.20 C ATOM 869 C GLY A 57 -4.706 16.607 -4.016 1.00 32.14 C ATOM 870 O GLY A 57 -5.521 17.308 -3.415 1.00 42.55 O ATOM 0 H GLY A 57 -1.646 15.978 -4.937 1.00 54.45 H new ATOM 0 HA2 GLY A 57 -3.026 17.798 -3.436 1.00 21.20 H new ATOM 0 HA3 GLY A 57 -3.196 17.592 -5.168 1.00 21.20 H new ATOM 874 N LYS A 58 -5.013 15.418 -4.524 1.00 1.11 N ATOM 875 CA LYS A 58 -6.353 14.856 -4.402 1.00 42.14 C ATOM 876 C LYS A 58 -6.418 13.846 -3.262 1.00 24.35 C ATOM 877 O LYS A 58 -7.492 13.554 -2.738 1.00 0.10 O ATOM 878 CB LYS A 58 -6.768 14.187 -5.715 1.00 14.05 C ATOM 879 CG LYS A 58 -7.453 15.131 -6.688 1.00 63.33 C ATOM 880 CD LYS A 58 -6.454 15.776 -7.635 1.00 31.42 C ATOM 881 CE LYS A 58 -6.306 14.975 -8.919 1.00 74.34 C ATOM 882 NZ LYS A 58 -5.987 15.847 -10.083 1.00 41.13 N ATOM 0 H LYS A 58 -4.351 14.825 -5.024 1.00 1.11 H new ATOM 0 HA LYS A 58 -7.043 15.670 -4.181 1.00 42.14 H new ATOM 0 HB2 LYS A 58 -5.884 13.764 -6.193 1.00 14.05 H new ATOM 0 HB3 LYS A 58 -7.439 13.357 -5.494 1.00 14.05 H new ATOM 0 HG2 LYS A 58 -8.200 14.584 -7.263 1.00 63.33 H new ATOM 0 HG3 LYS A 58 -7.983 15.906 -6.133 1.00 63.33 H new ATOM 0 HD2 LYS A 58 -6.778 16.789 -7.872 1.00 31.42 H new ATOM 0 HD3 LYS A 58 -5.485 15.858 -7.143 1.00 31.42 H new ATOM 0 HE2 LYS A 58 -5.518 14.232 -8.795 1.00 74.34 H new ATOM 0 HE3 LYS A 58 -7.229 14.430 -9.116 1.00 74.34 H new ATOM 0 HZ1 LYS A 58 -5.894 15.263 -10.939 1.00 41.13 H new ATOM 0 HZ2 LYS A 58 -6.751 16.540 -10.218 1.00 41.13 H new ATOM 0 HZ3 LYS A 58 -5.093 16.348 -9.907 1.00 41.13 H new ATOM 896 N GLY A 59 -5.259 13.315 -2.880 1.00 15.31 N ATOM 897 CA GLY A 59 -5.207 12.344 -1.803 1.00 14.55 C ATOM 898 C GLY A 59 -4.062 11.364 -1.960 1.00 41.31 C ATOM 899 O GLY A 59 -2.937 11.616 -1.526 1.00 74.25 O ATOM 0 H GLY A 59 -4.356 13.540 -3.298 1.00 15.31 H new ATOM 0 HA2 GLY A 59 -5.106 12.866 -0.852 1.00 14.55 H new ATOM 0 HA3 GLY A 59 -6.148 11.795 -1.767 1.00 14.55 H new ATOM 903 N PRO A 60 -4.344 10.216 -2.593 1.00 64.21 N ATOM 904 CA PRO A 60 -3.341 9.171 -2.820 1.00 71.32 C ATOM 905 C PRO A 60 -2.288 9.589 -3.841 1.00 55.10 C ATOM 906 O PRO A 60 -2.602 9.821 -5.008 1.00 44.14 O ATOM 907 CB PRO A 60 -4.167 7.997 -3.354 1.00 4.24 C ATOM 908 CG PRO A 60 -5.371 8.627 -3.963 1.00 51.50 C ATOM 909 CD PRO A 60 -5.662 9.849 -3.136 1.00 53.22 C ATOM 0 HA PRO A 60 -2.781 8.940 -1.914 1.00 71.32 H new ATOM 0 HB2 PRO A 60 -3.606 7.421 -4.090 1.00 4.24 H new ATOM 0 HB3 PRO A 60 -4.442 7.310 -2.554 1.00 4.24 H new ATOM 0 HG2 PRO A 60 -5.187 8.895 -5.004 1.00 51.50 H new ATOM 0 HG3 PRO A 60 -6.217 7.940 -3.955 1.00 51.50 H new ATOM 0 HD2 PRO A 60 -6.085 10.651 -3.740 1.00 53.22 H new ATOM 0 HD3 PRO A 60 -6.378 9.636 -2.342 1.00 53.22 H new ATOM 917 N GLN A 61 -1.041 9.683 -3.393 1.00 63.11 N ATOM 918 CA GLN A 61 0.058 10.074 -4.269 1.00 75.30 C ATOM 919 C GLN A 61 1.141 9.001 -4.295 1.00 4.10 C ATOM 920 O GLN A 61 1.289 8.231 -3.346 1.00 42.33 O ATOM 921 CB GLN A 61 0.653 11.406 -3.812 1.00 1.44 C ATOM 922 CG GLN A 61 2.136 11.546 -4.115 1.00 50.34 C ATOM 923 CD GLN A 61 2.659 12.942 -3.839 1.00 41.25 C ATOM 924 OE1 GLN A 61 3.606 13.123 -3.074 1.00 25.51 O ATOM 925 NE2 GLN A 61 2.043 13.939 -4.464 1.00 3.55 N ATOM 0 H GLN A 61 -0.766 9.494 -2.429 1.00 63.11 H new ATOM 0 HA GLN A 61 -0.338 10.189 -5.278 1.00 75.30 H new ATOM 0 HB2 GLN A 61 0.113 12.220 -4.296 1.00 1.44 H new ATOM 0 HB3 GLN A 61 0.498 11.514 -2.738 1.00 1.44 H new ATOM 0 HG2 GLN A 61 2.695 10.828 -3.515 1.00 50.34 H new ATOM 0 HG3 GLN A 61 2.315 11.295 -5.161 1.00 50.34 H new ATOM 0 HE21 GLN A 61 1.262 13.743 -5.090 1.00 3.55 H new ATOM 0 HE22 GLN A 61 2.351 14.900 -4.318 1.00 3.55 H new ATOM 934 N ALA A 62 1.897 8.957 -5.388 1.00 32.55 N ATOM 935 CA ALA A 62 2.968 7.979 -5.536 1.00 41.41 C ATOM 936 C ALA A 62 4.196 8.383 -4.727 1.00 13.24 C ATOM 937 O ALA A 62 5.289 8.537 -5.272 1.00 12.33 O ATOM 938 CB ALA A 62 3.332 7.815 -7.004 1.00 64.22 C ATOM 0 H ALA A 62 1.787 9.587 -6.183 1.00 32.55 H new ATOM 0 HA ALA A 62 2.610 7.024 -5.152 1.00 41.41 H new ATOM 0 HB1 ALA A 62 4.133 7.082 -7.101 1.00 64.22 H new ATOM 0 HB2 ALA A 62 2.459 7.473 -7.559 1.00 64.22 H new ATOM 0 HB3 ALA A 62 3.666 8.772 -7.405 1.00 64.22 H new ATOM 944 N LYS A 63 4.008 8.554 -3.422 1.00 44.23 N ATOM 945 CA LYS A 63 5.100 8.940 -2.536 1.00 63.22 C ATOM 946 C LYS A 63 6.354 8.122 -2.829 1.00 72.34 C ATOM 947 O LYS A 63 7.469 8.642 -2.795 1.00 24.51 O ATOM 948 CB LYS A 63 4.688 8.754 -1.074 1.00 53.32 C ATOM 949 CG LYS A 63 4.885 9.997 -0.224 1.00 44.30 C ATOM 950 CD LYS A 63 6.266 10.599 -0.428 1.00 73.13 C ATOM 951 CE LYS A 63 6.202 11.868 -1.265 1.00 24.33 C ATOM 952 NZ LYS A 63 7.015 12.965 -0.670 1.00 53.10 N ATOM 0 H LYS A 63 3.110 8.431 -2.955 1.00 44.23 H new ATOM 0 HA LYS A 63 5.324 9.992 -2.714 1.00 63.22 H new ATOM 0 HB2 LYS A 63 3.639 8.460 -1.035 1.00 53.32 H new ATOM 0 HB3 LYS A 63 5.265 7.935 -0.644 1.00 53.32 H new ATOM 0 HG2 LYS A 63 4.124 10.736 -0.476 1.00 44.30 H new ATOM 0 HG3 LYS A 63 4.749 9.745 0.828 1.00 44.30 H new ATOM 0 HD2 LYS A 63 6.713 10.823 0.540 1.00 73.13 H new ATOM 0 HD3 LYS A 63 6.913 9.871 -0.918 1.00 73.13 H new ATOM 0 HE2 LYS A 63 6.559 11.657 -2.273 1.00 24.33 H new ATOM 0 HE3 LYS A 63 5.165 12.192 -1.355 1.00 24.33 H new ATOM 0 HZ1 LYS A 63 6.892 13.832 -1.231 1.00 53.10 H new ATOM 0 HZ2 LYS A 63 6.703 13.138 0.307 1.00 53.10 H new ATOM 0 HZ3 LYS A 63 8.019 12.692 -0.670 1.00 53.10 H new ATOM 966 N LYS A 64 6.163 6.839 -3.119 1.00 43.13 N ATOM 967 CA LYS A 64 7.278 5.949 -3.422 1.00 33.33 C ATOM 968 C LYS A 64 7.026 5.182 -4.716 1.00 33.21 C ATOM 969 O LYS A 64 6.252 4.225 -4.741 1.00 71.45 O ATOM 970 CB LYS A 64 7.500 4.967 -2.269 1.00 73.53 C ATOM 971 CG LYS A 64 8.958 4.811 -1.875 1.00 43.02 C ATOM 972 CD LYS A 64 9.101 4.352 -0.434 1.00 35.03 C ATOM 973 CE LYS A 64 10.559 4.139 -0.058 1.00 11.32 C ATOM 974 NZ LYS A 64 11.351 5.395 -0.174 1.00 55.31 N ATOM 0 H LYS A 64 5.247 6.392 -3.151 1.00 43.13 H new ATOM 0 HA LYS A 64 8.173 6.558 -3.550 1.00 33.33 H new ATOM 0 HB2 LYS A 64 6.932 5.304 -1.402 1.00 73.53 H new ATOM 0 HB3 LYS A 64 7.102 3.992 -2.551 1.00 73.53 H new ATOM 0 HG2 LYS A 64 9.439 4.091 -2.537 1.00 43.02 H new ATOM 0 HG3 LYS A 64 9.475 5.761 -2.008 1.00 43.02 H new ATOM 0 HD2 LYS A 64 8.658 5.093 0.231 1.00 35.03 H new ATOM 0 HD3 LYS A 64 8.548 3.424 -0.290 1.00 35.03 H new ATOM 0 HE2 LYS A 64 10.620 3.765 0.964 1.00 11.32 H new ATOM 0 HE3 LYS A 64 10.993 3.375 -0.704 1.00 11.32 H new ATOM 0 HZ1 LYS A 64 12.085 5.412 0.563 1.00 55.31 H new ATOM 0 HZ2 LYS A 64 11.800 5.437 -1.111 1.00 55.31 H new ATOM 0 HZ3 LYS A 64 10.722 6.214 -0.054 1.00 55.31 H new ATOM 988 N VAL A 65 7.685 5.608 -5.789 1.00 20.52 N ATOM 989 CA VAL A 65 7.534 4.959 -7.086 1.00 3.11 C ATOM 990 C VAL A 65 8.771 4.139 -7.437 1.00 53.35 C ATOM 991 O VAL A 65 9.898 4.544 -7.152 1.00 31.31 O ATOM 992 CB VAL A 65 7.280 5.989 -8.202 1.00 45.44 C ATOM 993 CG1 VAL A 65 8.220 5.749 -9.374 1.00 40.53 C ATOM 994 CG2 VAL A 65 5.829 5.939 -8.653 1.00 75.34 C ATOM 0 H VAL A 65 8.328 6.399 -5.786 1.00 20.52 H new ATOM 0 HA VAL A 65 6.672 4.296 -7.011 1.00 3.11 H new ATOM 0 HB VAL A 65 7.479 6.985 -7.806 1.00 45.44 H new ATOM 0 HG11 VAL A 65 8.026 6.486 -10.153 1.00 40.53 H new ATOM 0 HG12 VAL A 65 9.253 5.840 -9.037 1.00 40.53 H new ATOM 0 HG13 VAL A 65 8.056 4.748 -9.773 1.00 40.53 H new ATOM 0 HG21 VAL A 65 5.668 6.674 -9.442 1.00 75.34 H new ATOM 0 HG22 VAL A 65 5.600 4.943 -9.032 1.00 75.34 H new ATOM 0 HG23 VAL A 65 5.178 6.165 -7.809 1.00 75.34 H new ATOM 1004 N ARG A 66 8.552 2.985 -8.059 1.00 54.43 N ATOM 1005 CA ARG A 66 9.648 2.108 -8.450 1.00 23.43 C ATOM 1006 C ARG A 66 9.482 1.638 -9.892 1.00 41.41 C ATOM 1007 O ARG A 66 8.367 1.386 -10.349 1.00 10.34 O ATOM 1008 CB ARG A 66 9.720 0.899 -7.514 1.00 44.42 C ATOM 1009 CG ARG A 66 10.542 1.148 -6.260 1.00 10.51 C ATOM 1010 CD ARG A 66 12.006 0.795 -6.473 1.00 75.22 C ATOM 1011 NE ARG A 66 12.679 0.470 -5.218 1.00 53.15 N ATOM 1012 CZ ARG A 66 12.585 -0.711 -4.618 1.00 73.24 C ATOM 1013 NH1 ARG A 66 11.850 -1.675 -5.156 1.00 12.00 N ATOM 1014 NH2 ARG A 66 13.227 -0.931 -3.478 1.00 41.43 N ATOM 0 H ARG A 66 7.625 2.636 -8.303 1.00 54.43 H new ATOM 0 HA ARG A 66 10.577 2.674 -8.376 1.00 23.43 H new ATOM 0 HB2 ARG A 66 8.709 0.613 -7.225 1.00 44.42 H new ATOM 0 HB3 ARG A 66 10.147 0.055 -8.056 1.00 44.42 H new ATOM 0 HG2 ARG A 66 10.458 2.196 -5.971 1.00 10.51 H new ATOM 0 HG3 ARG A 66 10.140 0.557 -5.437 1.00 10.51 H new ATOM 0 HD2 ARG A 66 12.079 -0.053 -7.154 1.00 75.22 H new ATOM 0 HD3 ARG A 66 12.515 1.632 -6.951 1.00 75.22 H new ATOM 0 HE ARG A 66 13.253 1.190 -4.778 1.00 53.15 H new ATOM 0 HH11 ARG A 66 11.355 -1.510 -6.033 1.00 12.00 H new ATOM 0 HH12 ARG A 66 11.779 -2.581 -4.693 1.00 12.00 H new ATOM 0 HH21 ARG A 66 13.794 -0.192 -3.061 1.00 41.43 H new ATOM 0 HH22 ARG A 66 13.154 -1.839 -3.018 1.00 41.43 H new ATOM 1028 N ARG A 67 10.598 1.524 -10.604 1.00 45.21 N ATOM 1029 CA ARG A 67 10.576 1.087 -11.995 1.00 3.32 C ATOM 1030 C ARG A 67 10.418 -0.428 -12.086 1.00 40.42 C ATOM 1031 O ARG A 67 11.089 -1.176 -11.374 1.00 52.42 O ATOM 1032 CB ARG A 67 11.858 1.521 -12.708 1.00 62.23 C ATOM 1033 CG ARG A 67 11.775 2.909 -13.321 1.00 15.31 C ATOM 1034 CD ARG A 67 12.956 3.186 -14.237 1.00 42.11 C ATOM 1035 NE ARG A 67 12.816 2.518 -15.528 1.00 24.30 N ATOM 1036 CZ ARG A 67 13.658 2.692 -16.541 1.00 54.51 C ATOM 1037 NH1 ARG A 67 14.694 3.510 -16.413 1.00 74.13 N ATOM 1038 NH2 ARG A 67 13.463 2.049 -17.685 1.00 24.51 N ATOM 0 H ARG A 67 11.529 1.728 -10.241 1.00 45.21 H new ATOM 0 HA ARG A 67 9.721 1.554 -12.484 1.00 3.32 H new ATOM 0 HB2 ARG A 67 12.685 1.496 -11.998 1.00 62.23 H new ATOM 0 HB3 ARG A 67 12.089 0.800 -13.492 1.00 62.23 H new ATOM 0 HG2 ARG A 67 10.847 3.004 -13.884 1.00 15.31 H new ATOM 0 HG3 ARG A 67 11.745 3.657 -12.528 1.00 15.31 H new ATOM 0 HD2 ARG A 67 13.049 4.261 -14.393 1.00 42.11 H new ATOM 0 HD3 ARG A 67 13.875 2.853 -13.754 1.00 42.11 H new ATOM 0 HE ARG A 67 12.029 1.883 -15.659 1.00 24.30 H new ATOM 0 HH11 ARG A 67 14.846 4.007 -15.535 1.00 74.13 H new ATOM 0 HH12 ARG A 67 15.339 3.642 -17.192 1.00 74.13 H new ATOM 0 HH21 ARG A 67 12.666 1.421 -17.787 1.00 24.51 H new ATOM 0 HH22 ARG A 67 14.110 2.183 -18.462 1.00 24.51 H new ATOM 1052 N ILE A 68 9.527 -0.872 -12.966 1.00 61.10 N ATOM 1053 CA ILE A 68 9.282 -2.297 -13.150 1.00 55.04 C ATOM 1054 C ILE A 68 9.092 -2.636 -14.625 1.00 51.21 C ATOM 1055 O ILE A 68 8.038 -2.371 -15.204 1.00 0.25 O ATOM 1056 CB ILE A 68 8.040 -2.761 -12.365 1.00 45.30 C ATOM 1057 CG1 ILE A 68 8.053 -2.169 -10.954 1.00 74.10 C ATOM 1058 CG2 ILE A 68 7.987 -4.280 -12.308 1.00 21.01 C ATOM 1059 CD1 ILE A 68 9.093 -2.789 -10.048 1.00 4.30 C ATOM 0 H ILE A 68 8.963 -0.266 -13.562 1.00 61.10 H new ATOM 0 HA ILE A 68 10.159 -2.820 -12.769 1.00 55.04 H new ATOM 0 HB ILE A 68 7.148 -2.405 -12.880 1.00 45.30 H new ATOM 0 HG12 ILE A 68 8.234 -1.096 -11.021 1.00 74.10 H new ATOM 0 HG13 ILE A 68 7.068 -2.299 -10.505 1.00 74.10 H new ATOM 0 HG21 ILE A 68 7.104 -4.593 -11.750 1.00 21.01 H new ATOM 0 HG22 ILE A 68 7.937 -4.681 -13.321 1.00 21.01 H new ATOM 0 HG23 ILE A 68 8.882 -4.657 -11.812 1.00 21.01 H new ATOM 0 HD11 ILE A 68 9.045 -2.321 -9.065 1.00 4.30 H new ATOM 0 HD12 ILE A 68 8.901 -3.857 -9.951 1.00 4.30 H new ATOM 0 HD13 ILE A 68 10.084 -2.636 -10.474 1.00 4.30 H new