USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=5 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= -0.207 K(o=-0.21,f=-8.6!) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0657) 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.94 X(o=-3.9,f=-3.9) USER MOD Single : A 29 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-3.5!) USER MOD Single : A 31 THR OG1 : rot -36:sc= 1.01 USER MOD Single : A 42 ASN : amide:sc= 0.415 X(o=0.42,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-1.7) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -2.26 K(o=-2.3,f=-4) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= -0.402 (180deg=-0.53) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.082 0.100 -3.590 1.00 30.40 N ATOM 19 CA LYS A 2 0.380 -0.428 -4.754 1.00 35.14 C ATOM 20 C LYS A 2 1.323 -0.559 -5.945 1.00 74.23 C ATOM 21 O LYS A 2 2.294 0.188 -6.067 1.00 31.42 O ATOM 22 CB LYS A 2 -0.798 0.479 -5.119 1.00 21.32 C ATOM 23 CG LYS A 2 -1.834 0.604 -4.015 1.00 40.43 C ATOM 24 CD LYS A 2 -2.398 -0.751 -3.623 1.00 52.11 C ATOM 25 CE LYS A 2 -3.763 -0.617 -2.965 1.00 22.21 C ATOM 26 NZ LYS A 2 -4.480 -1.921 -2.906 1.00 14.20 N ATOM 0 HA LYS A 2 0.003 -1.419 -4.501 1.00 35.14 H new ATOM 0 HB2 LYS A 2 -0.419 1.471 -5.365 1.00 21.32 H new ATOM 0 HB3 LYS A 2 -1.280 0.091 -6.016 1.00 21.32 H new ATOM 0 HG2 LYS A 2 -1.382 1.077 -3.143 1.00 40.43 H new ATOM 0 HG3 LYS A 2 -2.644 1.254 -4.347 1.00 40.43 H new ATOM 0 HD2 LYS A 2 -2.480 -1.382 -4.508 1.00 52.11 H new ATOM 0 HD3 LYS A 2 -1.710 -1.249 -2.939 1.00 52.11 H new ATOM 0 HE2 LYS A 2 -3.643 -0.223 -1.956 1.00 22.21 H new ATOM 0 HE3 LYS A 2 -4.364 0.104 -3.519 1.00 22.21 H new ATOM 0 HZ1 LYS A 2 -5.406 -1.788 -2.451 1.00 14.20 H new ATOM 0 HZ2 LYS A 2 -4.617 -2.286 -3.870 1.00 14.20 H new ATOM 0 HZ3 LYS A 2 -3.918 -2.601 -2.355 1.00 14.20 H new ATOM 40 N LYS A 3 1.030 -1.512 -6.824 1.00 13.02 N ATOM 41 CA LYS A 3 1.849 -1.740 -8.008 1.00 3.30 C ATOM 42 C LYS A 3 0.985 -1.810 -9.263 1.00 33.43 C ATOM 43 O LYS A 3 -0.041 -2.490 -9.284 1.00 43.21 O ATOM 44 CB LYS A 3 2.653 -3.033 -7.856 1.00 62.01 C ATOM 45 CG LYS A 3 3.328 -3.174 -6.503 1.00 21.32 C ATOM 46 CD LYS A 3 4.187 -4.426 -6.436 1.00 32.11 C ATOM 47 CE LYS A 3 5.484 -4.254 -7.211 1.00 60.22 C ATOM 48 NZ LYS A 3 6.181 -5.553 -7.422 1.00 34.52 N ATOM 0 H LYS A 3 0.230 -2.139 -6.738 1.00 13.02 H new ATOM 0 HA LYS A 3 2.538 -0.901 -8.109 1.00 3.30 H new ATOM 0 HB2 LYS A 3 1.990 -3.884 -8.012 1.00 62.01 H new ATOM 0 HB3 LYS A 3 3.412 -3.073 -8.637 1.00 62.01 H new ATOM 0 HG2 LYS A 3 3.946 -2.297 -6.311 1.00 21.32 H new ATOM 0 HG3 LYS A 3 2.571 -3.209 -5.720 1.00 21.32 H new ATOM 0 HD2 LYS A 3 4.412 -4.659 -5.395 1.00 32.11 H new ATOM 0 HD3 LYS A 3 3.631 -5.272 -6.839 1.00 32.11 H new ATOM 0 HE2 LYS A 3 5.272 -3.795 -8.177 1.00 60.22 H new ATOM 0 HE3 LYS A 3 6.142 -3.572 -6.671 1.00 60.22 H new ATOM 0 HZ1 LYS A 3 7.060 -5.393 -7.954 1.00 34.52 H new ATOM 0 HZ2 LYS A 3 6.406 -5.980 -6.501 1.00 34.52 H new ATOM 0 HZ3 LYS A 3 5.564 -6.195 -7.959 1.00 34.52 H new ATOM 62 N GLY A 4 1.407 -1.105 -10.308 1.00 11.24 N ATOM 63 CA GLY A 4 0.660 -1.103 -11.552 1.00 10.21 C ATOM 64 C GLY A 4 1.403 -0.404 -12.673 1.00 63.11 C ATOM 65 O GLY A 4 2.443 0.217 -12.448 1.00 32.43 O ATOM 0 H GLY A 4 2.253 -0.535 -10.315 1.00 11.24 H new ATOM 0 HA2 GLY A 4 0.448 -2.131 -11.846 1.00 10.21 H new ATOM 0 HA3 GLY A 4 -0.300 -0.612 -11.395 1.00 10.21 H new ATOM 69 N THR A 5 0.871 -0.505 -13.887 1.00 61.52 N ATOM 70 CA THR A 5 1.492 0.119 -15.048 1.00 40.05 C ATOM 71 C THR A 5 1.054 1.572 -15.192 1.00 34.14 C ATOM 72 O THR A 5 -0.098 1.913 -14.922 1.00 73.23 O ATOM 73 CB THR A 5 1.149 -0.639 -16.345 1.00 12.03 C ATOM 74 OG1 THR A 5 -0.271 -0.677 -16.529 1.00 22.03 O ATOM 75 CG2 THR A 5 1.698 -2.057 -16.304 1.00 41.00 C ATOM 0 H THR A 5 0.011 -1.014 -14.091 1.00 61.52 H new ATOM 0 HA THR A 5 2.569 0.081 -14.888 1.00 40.05 H new ATOM 0 HB THR A 5 1.609 -0.112 -17.181 1.00 12.03 H new ATOM 0 HG1 THR A 5 -0.481 -1.159 -17.356 1.00 22.03 H new ATOM 0 HG21 THR A 5 1.444 -2.573 -17.230 1.00 41.00 H new ATOM 0 HG22 THR A 5 2.782 -2.024 -16.193 1.00 41.00 H new ATOM 0 HG23 THR A 5 1.263 -2.591 -15.460 1.00 41.00 H new ATOM 83 N VAL A 6 1.979 2.425 -15.618 1.00 2.40 N ATOM 84 CA VAL A 6 1.687 3.842 -15.799 1.00 3.42 C ATOM 85 C VAL A 6 0.916 4.084 -17.091 1.00 61.05 C ATOM 86 O VAL A 6 1.148 3.417 -18.100 1.00 34.31 O ATOM 87 CB VAL A 6 2.978 4.683 -15.819 1.00 53.10 C ATOM 88 CG1 VAL A 6 3.495 4.833 -17.241 1.00 41.55 C ATOM 89 CG2 VAL A 6 2.736 6.044 -15.184 1.00 43.31 C ATOM 0 H VAL A 6 2.938 2.160 -15.844 1.00 2.40 H new ATOM 0 HA VAL A 6 1.075 4.150 -14.951 1.00 3.42 H new ATOM 0 HB VAL A 6 3.738 4.165 -15.235 1.00 53.10 H new ATOM 0 HG11 VAL A 6 4.407 5.430 -17.235 1.00 41.55 H new ATOM 0 HG12 VAL A 6 3.708 3.848 -17.656 1.00 41.55 H new ATOM 0 HG13 VAL A 6 2.741 5.329 -17.852 1.00 41.55 H new ATOM 0 HG21 VAL A 6 3.658 6.625 -15.206 1.00 43.31 H new ATOM 0 HG22 VAL A 6 1.961 6.572 -15.739 1.00 43.31 H new ATOM 0 HG23 VAL A 6 2.416 5.912 -14.151 1.00 43.31 H new ATOM 99 N LYS A 7 -0.002 5.043 -17.055 1.00 54.44 N ATOM 100 CA LYS A 7 -0.808 5.376 -18.224 1.00 52.21 C ATOM 101 C LYS A 7 -0.227 6.578 -18.961 1.00 41.44 C ATOM 102 O LYS A 7 -0.375 6.703 -20.177 1.00 44.31 O ATOM 103 CB LYS A 7 -2.251 5.669 -17.808 1.00 14.15 C ATOM 104 CG LYS A 7 -3.264 5.435 -18.915 1.00 63.04 C ATOM 105 CD LYS A 7 -3.541 3.954 -19.114 1.00 5.20 C ATOM 106 CE LYS A 7 -2.794 3.405 -20.320 1.00 75.51 C ATOM 107 NZ LYS A 7 -3.641 2.476 -21.120 1.00 42.30 N ATOM 0 H LYS A 7 -0.207 5.604 -16.228 1.00 54.44 H new ATOM 0 HA LYS A 7 -0.797 4.519 -18.897 1.00 52.21 H new ATOM 0 HB2 LYS A 7 -2.508 5.043 -16.954 1.00 14.15 H new ATOM 0 HB3 LYS A 7 -2.321 6.705 -17.476 1.00 14.15 H new ATOM 0 HG2 LYS A 7 -4.194 5.951 -18.674 1.00 63.04 H new ATOM 0 HG3 LYS A 7 -2.893 5.865 -19.845 1.00 63.04 H new ATOM 0 HD2 LYS A 7 -3.246 3.404 -18.220 1.00 5.20 H new ATOM 0 HD3 LYS A 7 -4.612 3.797 -19.245 1.00 5.20 H new ATOM 0 HE2 LYS A 7 -2.465 4.231 -20.951 1.00 75.51 H new ATOM 0 HE3 LYS A 7 -1.898 2.883 -19.985 1.00 75.51 H new ATOM 0 HZ1 LYS A 7 -3.097 2.123 -21.933 1.00 42.30 H new ATOM 0 HZ2 LYS A 7 -3.934 1.675 -20.526 1.00 42.30 H new ATOM 0 HZ3 LYS A 7 -4.484 2.981 -21.461 1.00 42.30 H new ATOM 121 N TRP A 8 0.435 7.458 -18.219 1.00 13.42 N ATOM 122 CA TRP A 8 1.040 8.650 -18.803 1.00 74.04 C ATOM 123 C TRP A 8 1.790 9.454 -17.747 1.00 60.41 C ATOM 124 O TRP A 8 1.381 9.507 -16.587 1.00 60.21 O ATOM 125 CB TRP A 8 -0.033 9.522 -19.459 1.00 65.10 C ATOM 126 CG TRP A 8 -1.033 10.067 -18.485 1.00 24.13 C ATOM 127 CD1 TRP A 8 -0.831 11.066 -17.576 1.00 23.24 C ATOM 128 CD2 TRP A 8 -2.390 9.641 -18.321 1.00 43.23 C ATOM 129 NE1 TRP A 8 -1.981 11.287 -16.857 1.00 22.22 N ATOM 130 CE2 TRP A 8 -2.952 10.426 -17.296 1.00 10.32 C ATOM 131 CE3 TRP A 8 -3.185 8.675 -18.943 1.00 33.02 C ATOM 132 CZ2 TRP A 8 -4.272 10.272 -16.879 1.00 44.23 C ATOM 133 CZ3 TRP A 8 -4.495 8.523 -18.528 1.00 63.00 C ATOM 134 CH2 TRP A 8 -5.028 9.318 -17.505 1.00 44.50 C ATOM 0 H TRP A 8 0.567 7.369 -17.211 1.00 13.42 H new ATOM 0 HA TRP A 8 1.753 8.330 -19.563 1.00 74.04 H new ATOM 0 HB2 TRP A 8 0.449 10.352 -19.976 1.00 65.10 H new ATOM 0 HB3 TRP A 8 -0.555 8.936 -20.215 1.00 65.10 H new ATOM 0 HD1 TRP A 8 0.096 11.603 -17.442 1.00 23.24 H new ATOM 0 HE1 TRP A 8 -2.093 11.980 -16.117 1.00 22.22 H new ATOM 0 HE3 TRP A 8 -2.784 8.058 -19.734 1.00 33.02 H new ATOM 0 HZ2 TRP A 8 -4.684 10.883 -16.090 1.00 44.23 H new ATOM 0 HZ3 TRP A 8 -5.118 7.778 -19.001 1.00 63.00 H new ATOM 0 HH2 TRP A 8 -6.055 9.175 -17.204 1.00 44.50 H new ATOM 145 N PHE A 9 2.890 10.078 -18.155 1.00 72.25 N ATOM 146 CA PHE A 9 3.698 10.879 -17.243 1.00 72.50 C ATOM 147 C PHE A 9 4.152 12.172 -17.912 1.00 5.51 C ATOM 148 O PHE A 9 5.071 12.171 -18.730 1.00 3.12 O ATOM 149 CB PHE A 9 4.915 10.080 -16.771 1.00 51.13 C ATOM 150 CG PHE A 9 5.833 10.860 -15.874 1.00 53.42 C ATOM 151 CD1 PHE A 9 6.829 11.661 -16.408 1.00 64.05 C ATOM 152 CD2 PHE A 9 5.698 10.794 -14.497 1.00 24.22 C ATOM 153 CE1 PHE A 9 7.676 12.379 -15.585 1.00 53.32 C ATOM 154 CE2 PHE A 9 6.542 11.510 -13.668 1.00 54.34 C ATOM 155 CZ PHE A 9 7.531 12.305 -14.214 1.00 31.15 C ATOM 0 H PHE A 9 3.242 10.044 -19.112 1.00 72.25 H new ATOM 0 HA PHE A 9 3.083 11.134 -16.380 1.00 72.50 H new ATOM 0 HB2 PHE A 9 4.573 9.190 -16.242 1.00 51.13 H new ATOM 0 HB3 PHE A 9 5.475 9.738 -17.641 1.00 51.13 H new ATOM 0 HD1 PHE A 9 6.945 11.725 -17.480 1.00 64.05 H new ATOM 0 HD2 PHE A 9 4.924 10.176 -14.066 1.00 24.22 H new ATOM 0 HE1 PHE A 9 8.451 12.997 -16.014 1.00 53.32 H new ATOM 0 HE2 PHE A 9 6.428 11.448 -12.596 1.00 54.34 H new ATOM 0 HZ PHE A 9 8.190 12.868 -13.569 1.00 31.15 H new ATOM 165 N ASN A 10 3.501 13.275 -17.558 1.00 12.34 N ATOM 166 CA ASN A 10 3.837 14.577 -18.124 1.00 35.31 C ATOM 167 C ASN A 10 5.165 15.084 -17.571 1.00 41.03 C ATOM 168 O ASN A 10 5.250 15.499 -16.416 1.00 25.11 O ATOM 169 CB ASN A 10 2.728 15.588 -17.825 1.00 33.31 C ATOM 170 CG ASN A 10 2.835 16.834 -18.682 1.00 71.13 C ATOM 171 OD1 ASN A 10 3.922 17.381 -18.869 1.00 30.12 O ATOM 172 ND2 ASN A 10 1.704 17.289 -19.209 1.00 32.13 N ATOM 0 H ASN A 10 2.738 13.294 -16.882 1.00 12.34 H new ATOM 0 HA ASN A 10 3.933 14.462 -19.204 1.00 35.31 H new ATOM 0 HB2 ASN A 10 1.758 15.119 -17.990 1.00 33.31 H new ATOM 0 HB3 ASN A 10 2.771 15.869 -16.773 1.00 33.31 H new ATOM 0 HD21 ASN A 10 1.714 18.124 -19.795 1.00 32.13 H new ATOM 0 HD22 ASN A 10 0.825 16.804 -19.028 1.00 32.13 H new ATOM 179 N ALA A 11 6.199 15.048 -18.405 1.00 40.15 N ATOM 180 CA ALA A 11 7.523 15.506 -18.002 1.00 15.42 C ATOM 181 C ALA A 11 7.614 17.028 -18.046 1.00 73.12 C ATOM 182 O ALA A 11 8.276 17.643 -17.211 1.00 50.13 O ATOM 183 CB ALA A 11 8.590 14.886 -18.891 1.00 31.41 C ATOM 0 H ALA A 11 6.145 14.706 -19.365 1.00 40.15 H new ATOM 0 HA ALA A 11 7.693 15.187 -16.974 1.00 15.42 H new ATOM 0 HB1 ALA A 11 9.573 15.237 -18.578 1.00 31.41 H new ATOM 0 HB2 ALA A 11 8.549 13.800 -18.806 1.00 31.41 H new ATOM 0 HB3 ALA A 11 8.414 15.176 -19.927 1.00 31.41 H new ATOM 189 N GLU A 12 6.945 17.628 -19.026 1.00 10.11 N ATOM 190 CA GLU A 12 6.953 19.078 -19.179 1.00 10.23 C ATOM 191 C GLU A 12 6.451 19.762 -17.910 1.00 73.31 C ATOM 192 O GLU A 12 7.013 20.763 -17.466 1.00 55.45 O ATOM 193 CB GLU A 12 6.088 19.492 -20.371 1.00 0.40 C ATOM 194 CG GLU A 12 6.837 19.501 -21.693 1.00 23.32 C ATOM 195 CD GLU A 12 7.950 20.531 -21.726 1.00 72.54 C ATOM 196 OE1 GLU A 12 7.682 21.682 -22.129 1.00 74.52 O ATOM 197 OE2 GLU A 12 9.089 20.185 -21.349 1.00 61.42 O ATOM 0 H GLU A 12 6.391 17.133 -19.725 1.00 10.11 H new ATOM 0 HA GLU A 12 7.981 19.393 -19.358 1.00 10.23 H new ATOM 0 HB2 GLU A 12 5.240 18.811 -20.448 1.00 0.40 H new ATOM 0 HB3 GLU A 12 5.682 20.487 -20.186 1.00 0.40 H new ATOM 0 HG2 GLU A 12 7.257 18.512 -21.875 1.00 23.32 H new ATOM 0 HG3 GLU A 12 6.136 19.703 -22.502 1.00 23.32 H new ATOM 204 N LYS A 13 5.388 19.213 -17.331 1.00 2.22 N ATOM 205 CA LYS A 13 4.809 19.768 -16.113 1.00 73.40 C ATOM 206 C LYS A 13 5.502 19.206 -14.876 1.00 31.31 C ATOM 207 O LYS A 13 5.650 19.896 -13.868 1.00 72.42 O ATOM 208 CB LYS A 13 3.310 19.464 -16.053 1.00 11.11 C ATOM 209 CG LYS A 13 2.519 20.078 -17.195 1.00 72.21 C ATOM 210 CD LYS A 13 1.115 20.462 -16.758 1.00 3.31 C ATOM 211 CE LYS A 13 0.345 21.134 -17.884 1.00 41.33 C ATOM 212 NZ LYS A 13 0.088 20.200 -19.015 1.00 34.33 N ATOM 0 H LYS A 13 4.910 18.385 -17.686 1.00 2.22 H new ATOM 0 HA LYS A 13 4.955 20.848 -16.130 1.00 73.40 H new ATOM 0 HB2 LYS A 13 3.166 18.384 -16.062 1.00 11.11 H new ATOM 0 HB3 LYS A 13 2.911 19.831 -15.107 1.00 11.11 H new ATOM 0 HG2 LYS A 13 3.040 20.961 -17.566 1.00 72.21 H new ATOM 0 HG3 LYS A 13 2.463 19.370 -18.022 1.00 72.21 H new ATOM 0 HD2 LYS A 13 0.579 19.572 -16.430 1.00 3.31 H new ATOM 0 HD3 LYS A 13 1.170 21.134 -15.902 1.00 3.31 H new ATOM 0 HE2 LYS A 13 -0.604 21.510 -17.501 1.00 41.33 H new ATOM 0 HE3 LYS A 13 0.907 21.995 -18.245 1.00 41.33 H new ATOM 0 HZ1 LYS A 13 -0.565 20.645 -19.691 1.00 34.33 H new ATOM 0 HZ2 LYS A 13 0.985 19.980 -19.494 1.00 34.33 H new ATOM 0 HZ3 LYS A 13 -0.335 19.322 -18.651 1.00 34.33 H new ATOM 226 N GLY A 14 5.927 17.948 -14.960 1.00 55.45 N ATOM 227 CA GLY A 14 6.600 17.316 -13.841 1.00 43.24 C ATOM 228 C GLY A 14 5.664 16.465 -13.007 1.00 0.13 C ATOM 229 O GLY A 14 5.933 16.201 -11.834 1.00 54.44 O ATOM 0 H GLY A 14 5.817 17.356 -15.783 1.00 55.45 H new ATOM 0 HA2 GLY A 14 7.415 16.695 -14.214 1.00 43.24 H new ATOM 0 HA3 GLY A 14 7.048 18.084 -13.210 1.00 43.24 H new ATOM 233 N TYR A 15 4.561 16.036 -13.610 1.00 64.42 N ATOM 234 CA TYR A 15 3.580 15.213 -12.913 1.00 72.14 C ATOM 235 C TYR A 15 3.216 13.983 -13.739 1.00 31.51 C ATOM 236 O TYR A 15 3.678 13.819 -14.867 1.00 62.22 O ATOM 237 CB TYR A 15 2.322 16.029 -12.612 1.00 34.34 C ATOM 238 CG TYR A 15 2.611 17.425 -12.108 1.00 64.33 C ATOM 239 CD1 TYR A 15 3.533 17.640 -11.091 1.00 31.02 C ATOM 240 CD2 TYR A 15 1.963 18.528 -12.649 1.00 44.23 C ATOM 241 CE1 TYR A 15 3.801 18.914 -10.627 1.00 75.41 C ATOM 242 CE2 TYR A 15 2.226 19.805 -12.193 1.00 12.30 C ATOM 243 CZ TYR A 15 3.145 19.993 -11.182 1.00 31.13 C ATOM 244 OH TYR A 15 3.408 21.263 -10.723 1.00 50.54 O ATOM 0 H TYR A 15 4.324 16.245 -14.580 1.00 64.42 H new ATOM 0 HA TYR A 15 4.023 14.880 -11.974 1.00 72.14 H new ATOM 0 HB2 TYR A 15 1.718 16.096 -13.517 1.00 34.34 H new ATOM 0 HB3 TYR A 15 1.725 15.500 -11.869 1.00 34.34 H new ATOM 0 HD1 TYR A 15 4.049 16.797 -10.656 1.00 31.02 H new ATOM 0 HD2 TYR A 15 1.241 18.385 -13.440 1.00 44.23 H new ATOM 0 HE1 TYR A 15 4.520 19.064 -9.835 1.00 75.41 H new ATOM 0 HE2 TYR A 15 1.715 20.652 -12.626 1.00 12.30 H new ATOM 0 HH TYR A 15 2.864 21.909 -11.219 1.00 50.54 H new ATOM 254 N GLY A 16 2.382 13.119 -13.167 1.00 2.25 N ATOM 255 CA GLY A 16 1.969 11.915 -13.862 1.00 73.44 C ATOM 256 C GLY A 16 0.892 11.154 -13.115 1.00 34.12 C ATOM 257 O GLY A 16 0.563 11.487 -11.976 1.00 53.21 O ATOM 0 H GLY A 16 1.985 13.232 -12.234 1.00 2.25 H new ATOM 0 HA2 GLY A 16 1.601 12.180 -14.853 1.00 73.44 H new ATOM 0 HA3 GLY A 16 2.834 11.267 -14.005 1.00 73.44 H new ATOM 261 N PHE A 17 0.339 10.130 -13.756 1.00 61.34 N ATOM 262 CA PHE A 17 -0.710 9.321 -13.146 1.00 4.01 C ATOM 263 C PHE A 17 -0.533 7.847 -13.497 1.00 75.43 C ATOM 264 O PHE A 17 -0.456 7.483 -14.671 1.00 61.51 O ATOM 265 CB PHE A 17 -2.087 9.805 -13.603 1.00 33.11 C ATOM 266 CG PHE A 17 -2.499 11.111 -12.986 1.00 42.12 C ATOM 267 CD1 PHE A 17 -1.999 12.309 -13.471 1.00 10.12 C ATOM 268 CD2 PHE A 17 -3.385 11.141 -11.922 1.00 31.04 C ATOM 269 CE1 PHE A 17 -2.376 13.513 -12.906 1.00 20.02 C ATOM 270 CE2 PHE A 17 -3.766 12.342 -11.353 1.00 20.30 C ATOM 271 CZ PHE A 17 -3.260 13.529 -11.845 1.00 1.02 C ATOM 0 H PHE A 17 0.600 9.840 -14.699 1.00 61.34 H new ATOM 0 HA PHE A 17 -0.636 9.430 -12.064 1.00 4.01 H new ATOM 0 HB2 PHE A 17 -2.085 9.910 -14.688 1.00 33.11 H new ATOM 0 HB3 PHE A 17 -2.830 9.046 -13.358 1.00 33.11 H new ATOM 0 HD1 PHE A 17 -1.307 12.302 -14.300 1.00 10.12 H new ATOM 0 HD2 PHE A 17 -3.783 10.216 -11.532 1.00 31.04 H new ATOM 0 HE1 PHE A 17 -1.980 14.440 -13.294 1.00 20.02 H new ATOM 0 HE2 PHE A 17 -4.459 12.352 -10.524 1.00 20.30 H new ATOM 0 HZ PHE A 17 -3.555 14.468 -11.401 1.00 1.02 H new ATOM 281 N ILE A 18 -0.471 7.004 -12.472 1.00 64.31 N ATOM 282 CA ILE A 18 -0.304 5.570 -12.672 1.00 72.51 C ATOM 283 C ILE A 18 -1.644 4.845 -12.594 1.00 65.43 C ATOM 284 O ILE A 18 -2.560 5.287 -11.903 1.00 11.32 O ATOM 285 CB ILE A 18 0.656 4.964 -11.631 1.00 71.44 C ATOM 286 CG1 ILE A 18 1.996 5.701 -11.652 1.00 65.11 C ATOM 287 CG2 ILE A 18 0.857 3.479 -11.898 1.00 4.43 C ATOM 288 CD1 ILE A 18 2.742 5.636 -10.337 1.00 40.15 C ATOM 0 H ILE A 18 -0.534 7.289 -11.495 1.00 64.31 H new ATOM 0 HA ILE A 18 0.122 5.437 -13.667 1.00 72.51 H new ATOM 0 HB ILE A 18 0.215 5.079 -10.641 1.00 71.44 H new ATOM 0 HG12 ILE A 18 2.622 5.277 -12.437 1.00 65.11 H new ATOM 0 HG13 ILE A 18 1.823 6.746 -11.911 1.00 65.11 H new ATOM 0 HG21 ILE A 18 1.538 3.065 -11.154 1.00 4.43 H new ATOM 0 HG22 ILE A 18 -0.103 2.965 -11.838 1.00 4.43 H new ATOM 0 HG23 ILE A 18 1.280 3.342 -12.893 1.00 4.43 H new ATOM 0 HD11 ILE A 18 3.683 6.180 -10.425 1.00 40.15 H new ATOM 0 HD12 ILE A 18 2.135 6.086 -9.552 1.00 40.15 H new ATOM 0 HD13 ILE A 18 2.947 4.595 -10.086 1.00 40.15 H new ATOM 300 N GLN A 19 -1.748 3.728 -13.307 1.00 61.41 N ATOM 301 CA GLN A 19 -2.975 2.941 -13.317 1.00 72.55 C ATOM 302 C GLN A 19 -2.712 1.515 -12.843 1.00 41.21 C ATOM 303 O GLN A 19 -1.880 0.807 -13.409 1.00 41.05 O ATOM 304 CB GLN A 19 -3.581 2.920 -14.722 1.00 62.40 C ATOM 305 CG GLN A 19 -4.560 4.053 -14.979 1.00 54.22 C ATOM 306 CD GLN A 19 -4.324 5.246 -14.074 1.00 25.11 C ATOM 307 OE1 GLN A 19 -4.914 5.350 -12.998 1.00 41.54 O ATOM 308 NE2 GLN A 19 -3.456 6.154 -14.505 1.00 64.42 N ATOM 0 H GLN A 19 -0.998 3.348 -13.885 1.00 61.41 H new ATOM 0 HA GLN A 19 -3.681 3.408 -12.631 1.00 72.55 H new ATOM 0 HB2 GLN A 19 -2.777 2.972 -15.456 1.00 62.40 H new ATOM 0 HB3 GLN A 19 -4.091 1.969 -14.875 1.00 62.40 H new ATOM 0 HG2 GLN A 19 -4.479 4.369 -16.019 1.00 54.22 H new ATOM 0 HG3 GLN A 19 -5.577 3.689 -14.835 1.00 54.22 H new ATOM 0 HE21 GLN A 19 -2.990 6.028 -15.403 1.00 64.42 H new ATOM 0 HE22 GLN A 19 -3.256 6.978 -13.938 1.00 64.42 H new ATOM 385 N ASP A 25 -6.787 6.286 -9.788 1.00 11.22 N ATOM 386 CA ASP A 25 -6.304 7.639 -10.039 1.00 12.14 C ATOM 387 C ASP A 25 -5.329 8.079 -8.951 1.00 32.54 C ATOM 388 O ASP A 25 -5.736 8.587 -7.906 1.00 53.42 O ATOM 389 CB ASP A 25 -7.478 8.617 -10.114 1.00 60.20 C ATOM 390 CG ASP A 25 -7.050 10.054 -9.888 1.00 71.44 C ATOM 391 OD1 ASP A 25 -6.565 10.687 -10.850 1.00 32.42 O ATOM 392 OD2 ASP A 25 -7.201 10.545 -8.751 1.00 10.43 O ATOM 0 HA ASP A 25 -5.779 7.639 -10.994 1.00 12.14 H new ATOM 0 HB2 ASP A 25 -7.956 8.532 -11.090 1.00 60.20 H new ATOM 0 HB3 ASP A 25 -8.224 8.342 -9.369 1.00 60.20 H new ATOM 397 N VAL A 26 -4.040 7.877 -9.202 1.00 44.54 N ATOM 398 CA VAL A 26 -3.006 8.253 -8.245 1.00 31.32 C ATOM 399 C VAL A 26 -2.216 9.462 -8.734 1.00 35.41 C ATOM 400 O VAL A 26 -1.957 9.605 -9.929 1.00 11.11 O ATOM 401 CB VAL A 26 -2.032 7.088 -7.985 1.00 12.12 C ATOM 402 CG1 VAL A 26 -0.692 7.354 -8.653 1.00 23.33 C ATOM 403 CG2 VAL A 26 -1.858 6.864 -6.490 1.00 64.34 C ATOM 0 H VAL A 26 -3.686 7.455 -10.060 1.00 44.54 H new ATOM 0 HA VAL A 26 -3.514 8.508 -7.315 1.00 31.32 H new ATOM 0 HB VAL A 26 -2.453 6.181 -8.418 1.00 12.12 H new ATOM 0 HG11 VAL A 26 -0.017 6.521 -8.459 1.00 23.33 H new ATOM 0 HG12 VAL A 26 -0.836 7.461 -9.728 1.00 23.33 H new ATOM 0 HG13 VAL A 26 -0.261 8.271 -8.252 1.00 23.33 H new ATOM 0 HG21 VAL A 26 -1.167 6.038 -6.324 1.00 64.34 H new ATOM 0 HG22 VAL A 26 -1.459 7.768 -6.031 1.00 64.34 H new ATOM 0 HG23 VAL A 26 -2.823 6.625 -6.043 1.00 64.34 H new ATOM 413 N PHE A 27 -1.836 10.329 -7.802 1.00 40.32 N ATOM 414 CA PHE A 27 -1.076 11.527 -8.138 1.00 45.41 C ATOM 415 C PHE A 27 0.415 11.313 -7.889 1.00 54.32 C ATOM 416 O PHE A 27 0.836 11.055 -6.762 1.00 25.31 O ATOM 417 CB PHE A 27 -1.575 12.720 -7.320 1.00 4.11 C ATOM 418 CG PHE A 27 -1.550 14.018 -8.076 1.00 23.15 C ATOM 419 CD1 PHE A 27 -0.426 14.396 -8.792 1.00 41.22 C ATOM 420 CD2 PHE A 27 -2.650 14.860 -8.069 1.00 31.03 C ATOM 421 CE1 PHE A 27 -0.400 15.590 -9.489 1.00 22.30 C ATOM 422 CE2 PHE A 27 -2.630 16.054 -8.764 1.00 10.32 C ATOM 423 CZ PHE A 27 -1.503 16.420 -9.474 1.00 11.22 C ATOM 0 H PHE A 27 -2.042 10.225 -6.808 1.00 40.32 H new ATOM 0 HA PHE A 27 -1.224 11.735 -9.198 1.00 45.41 H new ATOM 0 HB2 PHE A 27 -2.594 12.522 -6.988 1.00 4.11 H new ATOM 0 HB3 PHE A 27 -0.961 12.818 -6.425 1.00 4.11 H new ATOM 0 HD1 PHE A 27 0.440 13.751 -8.806 1.00 41.22 H new ATOM 0 HD2 PHE A 27 -3.533 14.580 -7.514 1.00 31.03 H new ATOM 0 HE1 PHE A 27 0.482 15.873 -10.044 1.00 22.30 H new ATOM 0 HE2 PHE A 27 -3.495 16.701 -8.752 1.00 10.32 H new ATOM 0 HZ PHE A 27 -1.485 17.354 -10.016 1.00 11.22 H new ATOM 433 N VAL A 28 1.208 11.423 -8.951 1.00 35.55 N ATOM 434 CA VAL A 28 2.651 11.242 -8.849 1.00 33.35 C ATOM 435 C VAL A 28 3.397 12.411 -9.480 1.00 41.34 C ATOM 436 O VAL A 28 2.969 12.959 -10.497 1.00 70.52 O ATOM 437 CB VAL A 28 3.102 9.934 -9.525 1.00 74.50 C ATOM 438 CG1 VAL A 28 2.028 8.864 -9.389 1.00 5.24 C ATOM 439 CG2 VAL A 28 3.438 10.179 -10.988 1.00 41.31 C ATOM 0 H VAL A 28 0.875 11.636 -9.891 1.00 35.55 H new ATOM 0 HA VAL A 28 2.890 11.194 -7.787 1.00 33.35 H new ATOM 0 HB VAL A 28 4.002 9.578 -9.023 1.00 74.50 H new ATOM 0 HG11 VAL A 28 2.365 7.947 -9.873 1.00 5.24 H new ATOM 0 HG12 VAL A 28 1.840 8.669 -8.333 1.00 5.24 H new ATOM 0 HG13 VAL A 28 1.109 9.208 -9.864 1.00 5.24 H new ATOM 0 HG21 VAL A 28 3.755 9.244 -11.450 1.00 41.31 H new ATOM 0 HG22 VAL A 28 2.557 10.559 -11.505 1.00 41.31 H new ATOM 0 HG23 VAL A 28 4.244 10.910 -11.059 1.00 41.31 H new ATOM 449 N HIS A 29 4.516 12.790 -8.872 1.00 5.02 N ATOM 450 CA HIS A 29 5.324 13.895 -9.376 1.00 24.04 C ATOM 451 C HIS A 29 6.718 13.414 -9.769 1.00 74.25 C ATOM 452 O HIS A 29 7.189 12.383 -9.288 1.00 12.30 O ATOM 453 CB HIS A 29 5.432 14.998 -8.322 1.00 71.20 C ATOM 454 CG HIS A 29 4.215 15.867 -8.238 1.00 33.51 C ATOM 455 ND1 HIS A 29 4.239 17.148 -7.730 1.00 54.32 N ATOM 456 CD2 HIS A 29 2.933 15.632 -8.602 1.00 75.44 C ATOM 457 CE1 HIS A 29 3.023 17.664 -7.784 1.00 64.42 C ATOM 458 NE2 HIS A 29 2.212 16.764 -8.310 1.00 62.40 N ATOM 0 H HIS A 29 4.884 12.348 -8.030 1.00 5.02 H new ATOM 0 HA HIS A 29 4.833 14.296 -10.263 1.00 24.04 H new ATOM 0 HB2 HIS A 29 5.611 14.542 -7.348 1.00 71.20 H new ATOM 0 HB3 HIS A 29 6.298 15.620 -8.547 1.00 71.20 H new ATOM 0 HD2 HIS A 29 2.548 14.723 -9.041 1.00 75.44 H new ATOM 0 HE1 HIS A 29 2.741 18.653 -7.454 1.00 64.42 H new ATOM 0 HE2 HIS A 29 1.213 16.889 -8.473 1.00 62.40 H new ATOM 466 N PHE A 30 7.372 14.166 -10.648 1.00 54.14 N ATOM 467 CA PHE A 30 8.710 13.815 -11.108 1.00 42.44 C ATOM 468 C PHE A 30 9.661 13.635 -9.929 1.00 10.14 C ATOM 469 O PHE A 30 10.657 12.917 -10.022 1.00 43.34 O ATOM 470 CB PHE A 30 9.248 14.894 -12.051 1.00 13.43 C ATOM 471 CG PHE A 30 9.737 16.123 -11.338 1.00 72.13 C ATOM 472 CD1 PHE A 30 8.857 16.925 -10.629 1.00 23.32 C ATOM 473 CD2 PHE A 30 11.076 16.476 -11.378 1.00 21.32 C ATOM 474 CE1 PHE A 30 9.305 18.056 -9.973 1.00 52.01 C ATOM 475 CE2 PHE A 30 11.530 17.606 -10.724 1.00 35.24 C ATOM 476 CZ PHE A 30 10.643 18.396 -10.020 1.00 14.45 C ATOM 0 H PHE A 30 6.997 15.022 -11.056 1.00 54.14 H new ATOM 0 HA PHE A 30 8.645 12.870 -11.647 1.00 42.44 H new ATOM 0 HB2 PHE A 30 10.064 14.476 -12.640 1.00 13.43 H new ATOM 0 HB3 PHE A 30 8.462 15.178 -12.751 1.00 13.43 H new ATOM 0 HD1 PHE A 30 7.810 16.663 -10.589 1.00 23.32 H new ATOM 0 HD2 PHE A 30 11.774 15.861 -11.927 1.00 21.32 H new ATOM 0 HE1 PHE A 30 8.609 18.673 -9.424 1.00 52.01 H new ATOM 0 HE2 PHE A 30 12.576 17.870 -10.764 1.00 35.24 H new ATOM 0 HZ PHE A 30 10.995 19.279 -9.507 1.00 14.45 H new ATOM 486 N THR A 31 9.346 14.293 -8.817 1.00 23.32 N ATOM 487 CA THR A 31 10.172 14.208 -7.619 1.00 31.52 C ATOM 488 C THR A 31 9.668 13.117 -6.680 1.00 52.40 C ATOM 489 O THR A 31 9.899 13.169 -5.473 1.00 5.14 O ATOM 490 CB THR A 31 10.202 15.548 -6.861 1.00 3.21 C ATOM 491 OG1 THR A 31 11.115 15.468 -5.760 1.00 50.34 O ATOM 492 CG2 THR A 31 8.816 15.913 -6.351 1.00 42.23 C ATOM 0 H THR A 31 8.525 14.890 -8.722 1.00 23.32 H new ATOM 0 HA THR A 31 11.182 13.963 -7.948 1.00 31.52 H new ATOM 0 HB THR A 31 10.533 16.323 -7.552 1.00 3.21 H new ATOM 0 HG1 THR A 31 11.075 14.571 -5.366 1.00 50.34 H new ATOM 0 HG21 THR A 31 8.863 16.863 -5.819 1.00 42.23 H new ATOM 0 HG22 THR A 31 8.130 16.002 -7.193 1.00 42.23 H new ATOM 0 HG23 THR A 31 8.461 15.136 -5.675 1.00 42.23 H new ATOM 500 N ALA A 32 8.978 12.131 -7.243 1.00 30.31 N ATOM 501 CA ALA A 32 8.444 11.026 -6.456 1.00 14.42 C ATOM 502 C ALA A 32 8.891 9.683 -7.021 1.00 23.45 C ATOM 503 O ALA A 32 8.557 8.629 -6.479 1.00 31.34 O ATOM 504 CB ALA A 32 6.925 11.100 -6.406 1.00 13.52 C ATOM 0 H ALA A 32 8.776 12.075 -8.241 1.00 30.31 H new ATOM 0 HA ALA A 32 8.835 11.112 -5.442 1.00 14.42 H new ATOM 0 HB1 ALA A 32 6.539 10.269 -5.815 1.00 13.52 H new ATOM 0 HB2 ALA A 32 6.621 12.042 -5.949 1.00 13.52 H new ATOM 0 HB3 ALA A 32 6.524 11.042 -7.418 1.00 13.52 H new ATOM 510 N ILE A 33 9.648 9.727 -8.112 1.00 2.33 N ATOM 511 CA ILE A 33 10.141 8.513 -8.749 1.00 25.31 C ATOM 512 C ILE A 33 11.482 8.088 -8.159 1.00 32.33 C ATOM 513 O ILE A 33 12.443 8.856 -8.162 1.00 23.52 O ATOM 514 CB ILE A 33 10.299 8.699 -10.270 1.00 33.34 C ATOM 515 CG1 ILE A 33 8.929 8.883 -10.927 1.00 45.21 C ATOM 516 CG2 ILE A 33 11.028 7.509 -10.876 1.00 53.02 C ATOM 517 CD1 ILE A 33 8.398 10.296 -10.830 1.00 40.10 C ATOM 0 H ILE A 33 9.933 10.591 -8.573 1.00 2.33 H new ATOM 0 HA ILE A 33 9.401 7.736 -8.561 1.00 25.31 H new ATOM 0 HB ILE A 33 10.892 9.595 -10.453 1.00 33.34 H new ATOM 0 HG12 ILE A 33 8.998 8.601 -11.978 1.00 45.21 H new ATOM 0 HG13 ILE A 33 8.217 8.203 -10.460 1.00 45.21 H new ATOM 0 HG21 ILE A 33 11.132 7.655 -11.951 1.00 53.02 H new ATOM 0 HG22 ILE A 33 12.016 7.419 -10.425 1.00 53.02 H new ATOM 0 HG23 ILE A 33 10.459 6.599 -10.687 1.00 53.02 H new ATOM 0 HD11 ILE A 33 7.424 10.353 -11.316 1.00 40.10 H new ATOM 0 HD12 ILE A 33 8.297 10.575 -9.781 1.00 40.10 H new ATOM 0 HD13 ILE A 33 9.090 10.979 -11.322 1.00 40.10 H new ATOM 529 N GLU A 34 11.537 6.859 -7.655 1.00 24.23 N ATOM 530 CA GLU A 34 12.761 6.332 -7.062 1.00 70.41 C ATOM 531 C GLU A 34 13.281 5.139 -7.859 1.00 23.43 C ATOM 532 O GLU A 34 12.972 3.989 -7.548 1.00 24.24 O ATOM 533 CB GLU A 34 12.514 5.920 -5.609 1.00 41.12 C ATOM 534 CG GLU A 34 11.625 6.887 -4.845 1.00 44.22 C ATOM 535 CD GLU A 34 12.159 7.200 -3.460 1.00 74.25 C ATOM 536 OE1 GLU A 34 12.406 6.247 -2.692 1.00 2.02 O ATOM 537 OE2 GLU A 34 12.328 8.396 -3.145 1.00 51.14 O ATOM 0 H GLU A 34 10.750 6.211 -7.645 1.00 24.23 H new ATOM 0 HA GLU A 34 13.514 7.119 -7.086 1.00 70.41 H new ATOM 0 HB2 GLU A 34 12.058 4.930 -5.593 1.00 41.12 H new ATOM 0 HB3 GLU A 34 13.472 5.837 -5.096 1.00 41.12 H new ATOM 0 HG2 GLU A 34 11.531 7.813 -5.412 1.00 44.22 H new ATOM 0 HG3 GLU A 34 10.625 6.463 -4.758 1.00 44.22 H new ATOM 650 N ASN A 42 8.293 5.306 -18.095 1.00 12.02 N ATOM 651 CA ASN A 42 7.937 4.872 -19.441 1.00 34.34 C ATOM 652 C ASN A 42 6.449 4.545 -19.531 1.00 50.51 C ATOM 653 O ASN A 42 5.932 3.740 -18.757 1.00 44.41 O ATOM 654 CB ASN A 42 8.764 3.648 -19.840 1.00 33.13 C ATOM 655 CG ASN A 42 10.244 3.960 -19.945 1.00 70.04 C ATOM 656 OD1 ASN A 42 10.725 4.395 -20.992 1.00 12.22 O ATOM 657 ND2 ASN A 42 10.974 3.738 -18.859 1.00 3.02 N ATOM 0 HA ASN A 42 8.154 5.689 -20.129 1.00 34.34 H new ATOM 0 HB2 ASN A 42 8.614 2.856 -19.106 1.00 33.13 H new ATOM 0 HB3 ASN A 42 8.407 3.268 -20.797 1.00 33.13 H new ATOM 0 HD21 ASN A 42 11.976 3.929 -18.870 1.00 3.02 H new ATOM 0 HD22 ASN A 42 10.533 3.377 -18.013 1.00 3.02 H new ATOM 664 N GLU A 43 5.767 5.176 -20.482 1.00 40.31 N ATOM 665 CA GLU A 43 4.339 4.953 -20.673 1.00 72.21 C ATOM 666 C GLU A 43 4.061 3.500 -21.050 1.00 0.33 C ATOM 667 O GLU A 43 4.551 3.006 -22.064 1.00 62.00 O ATOM 668 CB GLU A 43 3.795 5.885 -21.757 1.00 54.33 C ATOM 669 CG GLU A 43 2.403 5.511 -22.240 1.00 1.24 C ATOM 670 CD GLU A 43 1.887 6.448 -23.314 1.00 54.31 C ATOM 671 OE1 GLU A 43 2.717 7.076 -24.004 1.00 12.45 O ATOM 672 OE2 GLU A 43 0.651 6.553 -23.465 1.00 63.23 O ATOM 0 H GLU A 43 6.180 5.845 -21.132 1.00 40.31 H new ATOM 0 HA GLU A 43 3.835 5.169 -19.731 1.00 72.21 H new ATOM 0 HB2 GLU A 43 3.775 6.904 -21.371 1.00 54.33 H new ATOM 0 HB3 GLU A 43 4.479 5.879 -22.606 1.00 54.33 H new ATOM 0 HG2 GLU A 43 2.419 4.493 -22.628 1.00 1.24 H new ATOM 0 HG3 GLU A 43 1.715 5.519 -21.395 1.00 1.24 H new ATOM 679 N GLY A 44 3.271 2.821 -20.224 1.00 14.54 N ATOM 680 CA GLY A 44 2.941 1.433 -20.486 1.00 24.42 C ATOM 681 C GLY A 44 3.840 0.472 -19.732 1.00 74.35 C ATOM 682 O GLY A 44 3.730 -0.744 -19.892 1.00 3.54 O ATOM 0 H GLY A 44 2.854 3.208 -19.378 1.00 14.54 H new ATOM 0 HA2 GLY A 44 1.903 1.250 -20.207 1.00 24.42 H new ATOM 0 HA3 GLY A 44 3.022 1.239 -21.555 1.00 24.42 H new ATOM 686 N GLU A 45 4.731 1.018 -18.911 1.00 61.42 N ATOM 687 CA GLU A 45 5.653 0.199 -18.133 1.00 4.11 C ATOM 688 C GLU A 45 5.120 -0.030 -16.722 1.00 14.23 C ATOM 689 O GLU A 45 4.308 0.748 -16.219 1.00 74.22 O ATOM 690 CB GLU A 45 7.030 0.864 -18.068 1.00 11.24 C ATOM 691 CG GLU A 45 8.062 0.053 -17.302 1.00 40.32 C ATOM 692 CD GLU A 45 9.442 0.681 -17.340 1.00 12.24 C ATOM 693 OE1 GLU A 45 9.555 1.882 -17.015 1.00 64.05 O ATOM 694 OE2 GLU A 45 10.407 -0.027 -17.693 1.00 23.41 O ATOM 0 H GLU A 45 4.834 2.023 -18.767 1.00 61.42 H new ATOM 0 HA GLU A 45 5.747 -0.767 -18.628 1.00 4.11 H new ATOM 0 HB2 GLU A 45 7.392 1.031 -19.083 1.00 11.24 H new ATOM 0 HB3 GLU A 45 6.930 1.843 -17.600 1.00 11.24 H new ATOM 0 HG2 GLU A 45 7.742 -0.049 -16.265 1.00 40.32 H new ATOM 0 HG3 GLU A 45 8.113 -0.952 -17.721 1.00 40.32 H new ATOM 701 N HIS A 46 5.581 -1.103 -16.088 1.00 23.04 N ATOM 702 CA HIS A 46 5.151 -1.435 -14.734 1.00 71.42 C ATOM 703 C HIS A 46 5.981 -0.682 -13.700 1.00 25.15 C ATOM 704 O HIS A 46 7.196 -0.546 -13.844 1.00 5.43 O ATOM 705 CB HIS A 46 5.263 -2.942 -14.496 1.00 55.43 C ATOM 706 CG HIS A 46 4.756 -3.768 -15.638 1.00 52.53 C ATOM 707 ND1 HIS A 46 3.550 -4.435 -15.607 1.00 55.14 N ATOM 708 CD2 HIS A 46 5.299 -4.031 -16.850 1.00 13.30 C ATOM 709 CE1 HIS A 46 3.373 -5.074 -16.750 1.00 22.31 C ATOM 710 NE2 HIS A 46 4.420 -4.845 -17.522 1.00 3.13 N ATOM 0 H HIS A 46 6.252 -1.758 -16.490 1.00 23.04 H new ATOM 0 HA HIS A 46 4.109 -1.134 -14.626 1.00 71.42 H new ATOM 0 HB2 HIS A 46 6.307 -3.196 -14.310 1.00 55.43 H new ATOM 0 HB3 HIS A 46 4.707 -3.202 -13.595 1.00 55.43 H new ATOM 0 HD2 HIS A 46 6.247 -3.668 -17.220 1.00 13.30 H new ATOM 0 HE1 HIS A 46 2.518 -5.680 -17.009 1.00 22.31 H new ATOM 0 HE2 HIS A 46 4.554 -5.213 -18.464 1.00 3.13 H new ATOM 718 N VAL A 47 5.318 -0.194 -12.656 1.00 73.13 N ATOM 719 CA VAL A 47 5.995 0.545 -11.597 1.00 55.24 C ATOM 720 C VAL A 47 5.177 0.534 -10.310 1.00 64.54 C ATOM 721 O VAL A 47 3.953 0.652 -10.340 1.00 41.44 O ATOM 722 CB VAL A 47 6.258 2.005 -12.012 1.00 71.01 C ATOM 723 CG1 VAL A 47 7.431 2.083 -12.978 1.00 32.44 C ATOM 724 CG2 VAL A 47 5.009 2.617 -12.627 1.00 53.34 C ATOM 0 H VAL A 47 4.312 -0.297 -12.521 1.00 73.13 H new ATOM 0 HA VAL A 47 6.949 0.047 -11.423 1.00 55.24 H new ATOM 0 HB VAL A 47 6.514 2.577 -11.120 1.00 71.01 H new ATOM 0 HG11 VAL A 47 7.602 3.122 -13.260 1.00 32.44 H new ATOM 0 HG12 VAL A 47 8.325 1.686 -12.497 1.00 32.44 H new ATOM 0 HG13 VAL A 47 7.208 1.497 -13.870 1.00 32.44 H new ATOM 0 HG21 VAL A 47 5.213 3.648 -12.914 1.00 53.34 H new ATOM 0 HG22 VAL A 47 4.720 2.045 -13.509 1.00 53.34 H new ATOM 0 HG23 VAL A 47 4.198 2.597 -11.899 1.00 53.34 H new ATOM 734 N GLU A 48 5.864 0.390 -9.181 1.00 60.11 N ATOM 735 CA GLU A 48 5.201 0.363 -7.883 1.00 33.52 C ATOM 736 C GLU A 48 5.182 1.752 -7.252 1.00 74.03 C ATOM 737 O GLU A 48 6.221 2.397 -7.112 1.00 61.23 O ATOM 738 CB GLU A 48 5.902 -0.624 -6.948 1.00 24.45 C ATOM 739 CG GLU A 48 5.529 -0.447 -5.485 1.00 64.42 C ATOM 740 CD GLU A 48 6.182 -1.480 -4.587 1.00 63.55 C ATOM 741 OE1 GLU A 48 7.430 -1.511 -4.529 1.00 75.30 O ATOM 742 OE2 GLU A 48 5.447 -2.258 -3.944 1.00 11.31 O ATOM 0 H GLU A 48 6.878 0.290 -9.139 1.00 60.11 H new ATOM 0 HA GLU A 48 4.172 0.039 -8.037 1.00 33.52 H new ATOM 0 HB2 GLU A 48 5.657 -1.640 -7.256 1.00 24.45 H new ATOM 0 HB3 GLU A 48 6.981 -0.510 -7.056 1.00 24.45 H new ATOM 0 HG2 GLU A 48 5.822 0.551 -5.157 1.00 64.42 H new ATOM 0 HG3 GLU A 48 4.446 -0.512 -5.380 1.00 64.42 H new ATOM 749 N PHE A 49 3.992 2.207 -6.874 1.00 12.21 N ATOM 750 CA PHE A 49 3.836 3.521 -6.260 1.00 32.44 C ATOM 751 C PHE A 49 3.240 3.399 -4.860 1.00 53.13 C ATOM 752 O PHE A 49 2.386 2.549 -4.610 1.00 65.41 O ATOM 753 CB PHE A 49 2.947 4.411 -7.129 1.00 55.55 C ATOM 754 CG PHE A 49 1.658 3.757 -7.537 1.00 35.23 C ATOM 755 CD1 PHE A 49 1.622 2.869 -8.600 1.00 54.30 C ATOM 756 CD2 PHE A 49 0.482 4.029 -6.856 1.00 54.43 C ATOM 757 CE1 PHE A 49 0.437 2.265 -8.977 1.00 61.31 C ATOM 758 CE2 PHE A 49 -0.706 3.428 -7.229 1.00 24.44 C ATOM 759 CZ PHE A 49 -0.728 2.545 -8.291 1.00 12.20 C ATOM 0 H PHE A 49 3.122 1.686 -6.982 1.00 12.21 H new ATOM 0 HA PHE A 49 4.823 3.976 -6.178 1.00 32.44 H new ATOM 0 HB2 PHE A 49 2.723 5.329 -6.585 1.00 55.55 H new ATOM 0 HB3 PHE A 49 3.499 4.698 -8.024 1.00 55.55 H new ATOM 0 HD1 PHE A 49 2.530 2.646 -9.140 1.00 54.30 H new ATOM 0 HD2 PHE A 49 0.494 4.718 -6.025 1.00 54.43 H new ATOM 0 HE1 PHE A 49 0.423 1.575 -9.807 1.00 61.31 H new ATOM 0 HE2 PHE A 49 -1.616 3.649 -6.691 1.00 24.44 H new ATOM 0 HZ PHE A 49 -1.655 2.074 -8.584 1.00 12.20 H new ATOM 769 N GLU A 50 3.697 4.256 -3.952 1.00 72.04 N ATOM 770 CA GLU A 50 3.210 4.244 -2.578 1.00 32.50 C ATOM 771 C GLU A 50 2.274 5.421 -2.322 1.00 14.12 C ATOM 772 O GLU A 50 2.720 6.540 -2.070 1.00 41.41 O ATOM 773 CB GLU A 50 4.383 4.288 -1.597 1.00 44.22 C ATOM 774 CG GLU A 50 4.965 2.921 -1.282 1.00 24.52 C ATOM 775 CD GLU A 50 4.231 2.219 -0.156 1.00 13.54 C ATOM 776 OE1 GLU A 50 3.012 2.447 -0.010 1.00 33.04 O ATOM 777 OE2 GLU A 50 4.876 1.443 0.580 1.00 73.34 O ATOM 0 H GLU A 50 4.403 4.967 -4.143 1.00 72.04 H new ATOM 0 HA GLU A 50 2.653 3.320 -2.425 1.00 32.50 H new ATOM 0 HB2 GLU A 50 5.168 4.921 -2.011 1.00 44.22 H new ATOM 0 HB3 GLU A 50 4.052 4.755 -0.669 1.00 44.22 H new ATOM 0 HG2 GLU A 50 4.929 2.300 -2.177 1.00 24.52 H new ATOM 0 HG3 GLU A 50 6.015 3.031 -1.013 1.00 24.52 H new ATOM 784 N VAL A 51 0.972 5.160 -2.389 1.00 11.05 N ATOM 785 CA VAL A 51 -0.028 6.197 -2.164 1.00 33.24 C ATOM 786 C VAL A 51 0.053 6.740 -0.741 1.00 61.44 C ATOM 787 O VAL A 51 -0.011 5.983 0.227 1.00 75.45 O ATOM 788 CB VAL A 51 -1.452 5.668 -2.419 1.00 32.22 C ATOM 789 CG1 VAL A 51 -1.578 5.135 -3.838 1.00 24.42 C ATOM 790 CG2 VAL A 51 -1.811 4.594 -1.403 1.00 60.42 C ATOM 0 H VAL A 51 0.585 4.239 -2.597 1.00 11.05 H new ATOM 0 HA VAL A 51 0.185 7.000 -2.869 1.00 33.24 H new ATOM 0 HB VAL A 51 -2.154 6.494 -2.304 1.00 32.22 H new ATOM 0 HG11 VAL A 51 -2.591 4.766 -3.999 1.00 24.42 H new ATOM 0 HG12 VAL A 51 -1.366 5.935 -4.547 1.00 24.42 H new ATOM 0 HG13 VAL A 51 -0.867 4.322 -3.986 1.00 24.42 H new ATOM 0 HG21 VAL A 51 -2.820 4.232 -1.598 1.00 60.42 H new ATOM 0 HG22 VAL A 51 -1.106 3.766 -1.484 1.00 60.42 H new ATOM 0 HG23 VAL A 51 -1.764 5.014 -0.398 1.00 60.42 H new ATOM 800 N GLU A 52 0.195 8.056 -0.623 1.00 52.24 N ATOM 801 CA GLU A 52 0.285 8.700 0.682 1.00 43.13 C ATOM 802 C GLU A 52 -0.942 9.567 0.947 1.00 33.21 C ATOM 803 O GLU A 52 -1.672 9.950 0.033 1.00 73.03 O ATOM 804 CB GLU A 52 1.553 9.552 0.768 1.00 42.42 C ATOM 805 CG GLU A 52 2.761 8.795 1.294 1.00 41.25 C ATOM 806 CD GLU A 52 2.505 8.154 2.643 1.00 22.54 C ATOM 807 OE1 GLU A 52 2.036 6.996 2.670 1.00 4.20 O ATOM 808 OE2 GLU A 52 2.773 8.808 3.672 1.00 1.04 O ATOM 0 H GLU A 52 0.250 8.697 -1.415 1.00 52.24 H new ATOM 0 HA GLU A 52 0.328 7.919 1.442 1.00 43.13 H new ATOM 0 HB2 GLU A 52 1.784 9.945 -0.222 1.00 42.42 H new ATOM 0 HB3 GLU A 52 1.362 10.409 1.415 1.00 42.42 H new ATOM 0 HG2 GLU A 52 3.042 8.024 0.577 1.00 41.25 H new ATOM 0 HG3 GLU A 52 3.606 9.478 1.375 1.00 41.25 H new ATOM 815 N PRO A 53 -1.177 9.883 2.229 1.00 4.43 N ATOM 816 CA PRO A 53 -2.315 10.708 2.646 1.00 62.12 C ATOM 817 C PRO A 53 -2.167 12.162 2.212 1.00 41.13 C ATOM 818 O PRO A 53 -2.594 12.541 1.122 1.00 10.31 O ATOM 819 CB PRO A 53 -2.291 10.600 4.173 1.00 43.54 C ATOM 820 CG PRO A 53 -0.872 10.294 4.508 1.00 31.23 C ATOM 821 CD PRO A 53 -0.348 9.461 3.371 1.00 0.30 C ATOM 0 HA PRO A 53 -3.249 10.371 2.196 1.00 62.12 H new ATOM 0 HB2 PRO A 53 -2.617 11.529 4.641 1.00 43.54 H new ATOM 0 HB3 PRO A 53 -2.959 9.814 4.525 1.00 43.54 H new ATOM 0 HG2 PRO A 53 -0.292 11.210 4.621 1.00 31.23 H new ATOM 0 HG3 PRO A 53 -0.802 9.754 5.452 1.00 31.23 H new ATOM 0 HD2 PRO A 53 0.710 9.648 3.190 1.00 0.30 H new ATOM 0 HD3 PRO A 53 -0.453 8.395 3.572 1.00 0.30 H new ATOM 829 N GLY A 54 -1.558 12.973 3.072 1.00 73.01 N ATOM 830 CA GLY A 54 -1.365 14.377 2.758 1.00 23.35 C ATOM 831 C GLY A 54 -0.184 14.607 1.836 1.00 54.33 C ATOM 832 O GLY A 54 0.753 15.326 2.183 1.00 13.04 O ATOM 0 H GLY A 54 -1.195 12.683 3.980 1.00 73.01 H new ATOM 0 HA2 GLY A 54 -2.268 14.769 2.291 1.00 23.35 H new ATOM 0 HA3 GLY A 54 -1.215 14.936 3.682 1.00 23.35 H new ATOM 836 N ARG A 55 -0.228 13.995 0.657 1.00 54.10 N ATOM 837 CA ARG A 55 0.847 14.135 -0.317 1.00 41.13 C ATOM 838 C ARG A 55 0.289 14.446 -1.703 1.00 35.12 C ATOM 839 O ARG A 55 0.828 15.280 -2.428 1.00 0.50 O ATOM 840 CB ARG A 55 1.687 12.857 -0.369 1.00 14.30 C ATOM 841 CG ARG A 55 3.104 13.039 0.148 1.00 22.45 C ATOM 842 CD ARG A 55 3.208 12.687 1.624 1.00 13.55 C ATOM 843 NE ARG A 55 3.165 13.875 2.474 1.00 61.22 N ATOM 844 CZ ARG A 55 3.457 13.862 3.770 1.00 54.13 C ATOM 845 NH1 ARG A 55 3.810 12.730 4.362 1.00 23.10 N ATOM 846 NH2 ARG A 55 3.395 14.984 4.476 1.00 60.12 N ATOM 0 H ARG A 55 -0.997 13.397 0.354 1.00 54.10 H new ATOM 0 HA ARG A 55 1.480 14.966 -0.004 1.00 41.13 H new ATOM 0 HB2 ARG A 55 1.192 12.083 0.217 1.00 14.30 H new ATOM 0 HB3 ARG A 55 1.728 12.501 -1.398 1.00 14.30 H new ATOM 0 HG2 ARG A 55 3.785 12.411 -0.426 1.00 22.45 H new ATOM 0 HG3 ARG A 55 3.418 14.072 -0.004 1.00 22.45 H new ATOM 0 HD2 ARG A 55 2.392 12.017 1.895 1.00 13.55 H new ATOM 0 HD3 ARG A 55 4.137 12.146 1.803 1.00 13.55 H new ATOM 0 HE ARG A 55 2.896 14.762 2.049 1.00 61.22 H new ATOM 0 HH11 ARG A 55 3.858 11.866 3.822 1.00 23.10 H new ATOM 0 HH12 ARG A 55 4.034 12.723 5.357 1.00 23.10 H new ATOM 0 HH21 ARG A 55 3.123 15.857 4.024 1.00 60.12 H new ATOM 0 HH22 ARG A 55 3.619 14.974 5.471 1.00 60.12 H new ATOM 860 N GLY A 56 -0.796 13.767 -2.064 1.00 15.30 N ATOM 861 CA GLY A 56 -1.410 13.984 -3.361 1.00 44.43 C ATOM 862 C GLY A 56 -2.479 15.058 -3.325 1.00 11.03 C ATOM 863 O GLY A 56 -3.300 15.095 -2.410 1.00 14.05 O ATOM 0 H GLY A 56 -1.261 13.071 -1.481 1.00 15.30 H new ATOM 0 HA2 GLY A 56 -0.641 14.265 -4.081 1.00 44.43 H new ATOM 0 HA3 GLY A 56 -1.849 13.050 -3.712 1.00 44.43 H new ATOM 867 N GLY A 57 -2.469 15.936 -4.323 1.00 45.21 N ATOM 868 CA GLY A 57 -3.449 17.005 -4.381 1.00 65.03 C ATOM 869 C GLY A 57 -4.862 16.508 -4.153 1.00 54.23 C ATOM 870 O GLY A 57 -5.700 17.226 -3.607 1.00 34.21 O ATOM 0 H GLY A 57 -1.800 15.926 -5.093 1.00 45.21 H new ATOM 0 HA2 GLY A 57 -3.206 17.758 -3.631 1.00 65.03 H new ATOM 0 HA3 GLY A 57 -3.392 17.494 -5.353 1.00 65.03 H new ATOM 874 N LYS A 58 -5.130 15.277 -4.574 1.00 71.32 N ATOM 875 CA LYS A 58 -6.452 14.683 -4.414 1.00 13.40 C ATOM 876 C LYS A 58 -6.482 13.736 -3.219 1.00 73.10 C ATOM 877 O LYS A 58 -7.543 13.459 -2.661 1.00 20.14 O ATOM 878 CB LYS A 58 -6.854 13.931 -5.685 1.00 1.31 C ATOM 879 CG LYS A 58 -7.042 14.834 -6.892 1.00 65.11 C ATOM 880 CD LYS A 58 -8.389 14.605 -7.555 1.00 72.25 C ATOM 881 CE LYS A 58 -8.412 13.299 -8.335 1.00 42.14 C ATOM 882 NZ LYS A 58 -9.748 12.644 -8.282 1.00 51.21 N ATOM 0 H LYS A 58 -4.448 14.670 -5.029 1.00 71.32 H new ATOM 0 HA LYS A 58 -7.165 15.488 -4.235 1.00 13.40 H new ATOM 0 HB2 LYS A 58 -6.091 13.187 -5.914 1.00 1.31 H new ATOM 0 HB3 LYS A 58 -7.781 13.390 -5.499 1.00 1.31 H new ATOM 0 HG2 LYS A 58 -6.960 15.876 -6.584 1.00 65.11 H new ATOM 0 HG3 LYS A 58 -6.245 14.650 -7.612 1.00 65.11 H new ATOM 0 HD2 LYS A 58 -9.171 14.591 -6.796 1.00 72.25 H new ATOM 0 HD3 LYS A 58 -8.611 15.435 -8.226 1.00 72.25 H new ATOM 0 HE2 LYS A 58 -8.143 13.492 -9.374 1.00 42.14 H new ATOM 0 HE3 LYS A 58 -7.659 12.622 -7.931 1.00 42.14 H new ATOM 0 HZ1 LYS A 58 -9.722 11.758 -8.825 1.00 51.21 H new ATOM 0 HZ2 LYS A 58 -9.994 12.437 -7.293 1.00 51.21 H new ATOM 0 HZ3 LYS A 58 -10.463 13.280 -8.691 1.00 51.21 H new ATOM 896 N GLY A 59 -5.310 13.243 -2.831 1.00 32.52 N ATOM 897 CA GLY A 59 -5.225 12.333 -1.703 1.00 60.45 C ATOM 898 C GLY A 59 -4.066 11.363 -1.827 1.00 75.03 C ATOM 899 O GLY A 59 -2.944 11.647 -1.408 1.00 72.40 O ATOM 0 H GLY A 59 -4.418 13.457 -3.277 1.00 32.52 H new ATOM 0 HA2 GLY A 59 -5.117 12.908 -0.783 1.00 60.45 H new ATOM 0 HA3 GLY A 59 -6.156 11.773 -1.621 1.00 60.45 H new ATOM 903 N PRO A 60 -4.334 10.187 -2.414 1.00 72.11 N ATOM 904 CA PRO A 60 -3.318 9.148 -2.604 1.00 60.33 C ATOM 905 C PRO A 60 -2.275 9.541 -3.645 1.00 23.43 C ATOM 906 O PRO A 60 -2.590 9.697 -4.824 1.00 31.11 O ATOM 907 CB PRO A 60 -4.129 7.943 -3.089 1.00 1.14 C ATOM 908 CG PRO A 60 -5.344 8.533 -3.717 1.00 70.44 C ATOM 909 CD PRO A 60 -5.649 9.781 -2.938 1.00 15.44 C ATOM 0 HA PRO A 60 -2.752 8.959 -1.691 1.00 60.33 H new ATOM 0 HB2 PRO A 60 -3.563 7.347 -3.805 1.00 1.14 H new ATOM 0 HB3 PRO A 60 -4.391 7.283 -2.262 1.00 1.14 H new ATOM 0 HG2 PRO A 60 -5.168 8.762 -4.768 1.00 70.44 H new ATOM 0 HG3 PRO A 60 -6.181 7.835 -3.679 1.00 70.44 H new ATOM 0 HD2 PRO A 60 -6.085 10.553 -3.572 1.00 15.44 H new ATOM 0 HD3 PRO A 60 -6.360 9.589 -2.134 1.00 15.44 H new ATOM 917 N GLN A 61 -1.032 9.698 -3.200 1.00 32.12 N ATOM 918 CA GLN A 61 0.057 10.073 -4.094 1.00 30.12 C ATOM 919 C GLN A 61 1.140 9.000 -4.112 1.00 24.40 C ATOM 920 O GLN A 61 1.292 8.240 -3.155 1.00 53.53 O ATOM 921 CB GLN A 61 0.657 11.413 -3.666 1.00 45.22 C ATOM 922 CG GLN A 61 2.144 11.535 -3.960 1.00 51.41 C ATOM 923 CD GLN A 61 2.687 12.918 -3.656 1.00 62.33 C ATOM 924 OE1 GLN A 61 3.534 13.085 -2.778 1.00 13.40 O ATOM 925 NE2 GLN A 61 2.202 13.918 -4.383 1.00 63.53 N ATOM 0 H GLN A 61 -0.755 9.571 -2.227 1.00 32.12 H new ATOM 0 HA GLN A 61 -0.349 10.170 -5.101 1.00 30.12 H new ATOM 0 HB2 GLN A 61 0.127 12.218 -4.175 1.00 45.22 H new ATOM 0 HB3 GLN A 61 0.494 11.550 -2.597 1.00 45.22 H new ATOM 0 HG2 GLN A 61 2.689 10.797 -3.371 1.00 51.41 H new ATOM 0 HG3 GLN A 61 2.324 11.301 -5.009 1.00 51.41 H new ATOM 0 HE21 GLN A 61 1.501 13.734 -5.100 1.00 63.53 H new ATOM 0 HE22 GLN A 61 2.531 14.870 -4.224 1.00 63.53 H new ATOM 934 N ALA A 62 1.891 8.942 -5.207 1.00 3.40 N ATOM 935 CA ALA A 62 2.962 7.963 -5.349 1.00 13.21 C ATOM 936 C ALA A 62 4.217 8.411 -4.609 1.00 3.25 C ATOM 937 O ALA A 62 5.272 8.606 -5.214 1.00 34.22 O ATOM 938 CB ALA A 62 3.270 7.728 -6.820 1.00 71.41 C ATOM 0 H ALA A 62 1.777 9.562 -6.009 1.00 3.40 H new ATOM 0 HA ALA A 62 2.625 7.026 -4.905 1.00 13.21 H new ATOM 0 HB1 ALA A 62 4.071 6.995 -6.911 1.00 71.41 H new ATOM 0 HB2 ALA A 62 2.378 7.355 -7.323 1.00 71.41 H new ATOM 0 HB3 ALA A 62 3.582 8.665 -7.281 1.00 71.41 H new ATOM 944 N LYS A 63 4.098 8.574 -3.295 1.00 53.03 N ATOM 945 CA LYS A 63 5.223 8.999 -2.471 1.00 31.21 C ATOM 946 C LYS A 63 6.478 8.200 -2.810 1.00 14.34 C ATOM 947 O LYS A 63 7.576 8.752 -2.885 1.00 73.15 O ATOM 948 CB LYS A 63 4.886 8.834 -0.987 1.00 74.13 C ATOM 949 CG LYS A 63 6.095 8.932 -0.074 1.00 2.20 C ATOM 950 CD LYS A 63 6.850 10.234 -0.286 1.00 61.44 C ATOM 951 CE LYS A 63 6.041 11.431 0.189 1.00 44.03 C ATOM 952 NZ LYS A 63 6.601 12.018 1.438 1.00 40.04 N ATOM 0 H LYS A 63 3.233 8.418 -2.778 1.00 53.03 H new ATOM 0 HA LYS A 63 5.416 10.051 -2.679 1.00 31.21 H new ATOM 0 HB2 LYS A 63 4.162 9.597 -0.701 1.00 74.13 H new ATOM 0 HB3 LYS A 63 4.406 7.867 -0.838 1.00 74.13 H new ATOM 0 HG2 LYS A 63 5.774 8.862 0.965 1.00 2.20 H new ATOM 0 HG3 LYS A 63 6.761 8.090 -0.259 1.00 2.20 H new ATOM 0 HD2 LYS A 63 7.798 10.198 0.251 1.00 61.44 H new ATOM 0 HD3 LYS A 63 7.087 10.350 -1.344 1.00 61.44 H new ATOM 0 HE2 LYS A 63 6.023 12.190 -0.593 1.00 44.03 H new ATOM 0 HE3 LYS A 63 5.009 11.126 0.362 1.00 44.03 H new ATOM 0 HZ1 LYS A 63 6.131 12.924 1.637 1.00 40.04 H new ATOM 0 HZ2 LYS A 63 6.441 11.364 2.231 1.00 40.04 H new ATOM 0 HZ3 LYS A 63 7.622 12.176 1.320 1.00 40.04 H new ATOM 966 N LYS A 64 6.308 6.898 -3.014 1.00 14.42 N ATOM 967 CA LYS A 64 7.425 6.023 -3.348 1.00 3.55 C ATOM 968 C LYS A 64 7.145 5.249 -4.631 1.00 62.41 C ATOM 969 O LYS A 64 6.286 4.368 -4.661 1.00 73.34 O ATOM 970 CB LYS A 64 7.697 5.049 -2.200 1.00 32.54 C ATOM 971 CG LYS A 64 7.638 5.694 -0.826 1.00 40.52 C ATOM 972 CD LYS A 64 8.812 6.633 -0.600 1.00 73.35 C ATOM 973 CE LYS A 64 9.003 6.941 0.877 1.00 61.33 C ATOM 974 NZ LYS A 64 10.093 7.931 1.100 1.00 32.22 N ATOM 0 H LYS A 64 5.406 6.425 -2.954 1.00 14.42 H new ATOM 0 HA LYS A 64 8.307 6.644 -3.505 1.00 3.55 H new ATOM 0 HB2 LYS A 64 6.970 4.238 -2.243 1.00 32.54 H new ATOM 0 HB3 LYS A 64 8.681 4.602 -2.340 1.00 32.54 H new ATOM 0 HG2 LYS A 64 6.704 6.246 -0.722 1.00 40.52 H new ATOM 0 HG3 LYS A 64 7.637 4.919 -0.059 1.00 40.52 H new ATOM 0 HD2 LYS A 64 9.721 6.183 -0.999 1.00 73.35 H new ATOM 0 HD3 LYS A 64 8.648 7.561 -1.148 1.00 73.35 H new ATOM 0 HE2 LYS A 64 8.071 7.327 1.291 1.00 61.33 H new ATOM 0 HE3 LYS A 64 9.233 6.020 1.413 1.00 61.33 H new ATOM 0 HZ1 LYS A 64 10.192 8.115 2.119 1.00 32.22 H new ATOM 0 HZ2 LYS A 64 10.987 7.552 0.728 1.00 32.22 H new ATOM 0 HZ3 LYS A 64 9.862 8.818 0.609 1.00 32.22 H new ATOM 988 N VAL A 65 7.877 5.581 -5.690 1.00 2.33 N ATOM 989 CA VAL A 65 7.709 4.915 -6.975 1.00 62.35 C ATOM 990 C VAL A 65 8.933 4.075 -7.323 1.00 20.30 C ATOM 991 O VAL A 65 10.068 4.475 -7.063 1.00 13.22 O ATOM 992 CB VAL A 65 7.460 5.931 -8.106 1.00 33.40 C ATOM 993 CG1 VAL A 65 8.327 5.609 -9.314 1.00 13.42 C ATOM 994 CG2 VAL A 65 5.987 5.952 -8.487 1.00 1.01 C ATOM 0 H VAL A 65 8.592 6.308 -5.682 1.00 2.33 H new ATOM 0 HA VAL A 65 6.839 4.265 -6.882 1.00 62.35 H new ATOM 0 HB VAL A 65 7.734 6.923 -7.747 1.00 33.40 H new ATOM 0 HG11 VAL A 65 8.137 6.337 -10.103 1.00 13.42 H new ATOM 0 HG12 VAL A 65 9.378 5.649 -9.028 1.00 13.42 H new ATOM 0 HG13 VAL A 65 8.088 4.610 -9.678 1.00 13.42 H new ATOM 0 HG21 VAL A 65 5.828 6.675 -9.287 1.00 1.01 H new ATOM 0 HG22 VAL A 65 5.685 4.962 -8.828 1.00 1.01 H new ATOM 0 HG23 VAL A 65 5.391 6.235 -7.619 1.00 1.01 H new ATOM 1004 N ARG A 66 8.695 2.908 -7.913 1.00 32.22 N ATOM 1005 CA ARG A 66 9.778 2.010 -8.296 1.00 11.12 C ATOM 1006 C ARG A 66 9.613 1.544 -9.740 1.00 2.44 C ATOM 1007 O ARG A 66 8.498 1.293 -10.198 1.00 5.41 O ATOM 1008 CB ARG A 66 9.821 0.801 -7.360 1.00 63.53 C ATOM 1009 CG ARG A 66 10.113 1.160 -5.913 1.00 5.32 C ATOM 1010 CD ARG A 66 11.001 0.120 -5.248 1.00 62.34 C ATOM 1011 NE ARG A 66 11.918 0.719 -4.282 1.00 34.32 N ATOM 1012 CZ ARG A 66 12.575 0.021 -3.363 1.00 24.14 C ATOM 1013 NH1 ARG A 66 12.419 -1.293 -3.286 1.00 21.53 N ATOM 1014 NH2 ARG A 66 13.392 0.638 -2.518 1.00 70.11 N ATOM 0 H ARG A 66 7.762 2.562 -8.136 1.00 32.22 H new ATOM 0 HA ARG A 66 10.717 2.558 -8.214 1.00 11.12 H new ATOM 0 HB2 ARG A 66 8.865 0.280 -7.410 1.00 63.53 H new ATOM 0 HB3 ARG A 66 10.582 0.106 -7.714 1.00 63.53 H new ATOM 0 HG2 ARG A 66 10.598 2.135 -5.870 1.00 5.32 H new ATOM 0 HG3 ARG A 66 9.176 1.246 -5.362 1.00 5.32 H new ATOM 0 HD2 ARG A 66 10.378 -0.620 -4.746 1.00 62.34 H new ATOM 0 HD3 ARG A 66 11.573 -0.409 -6.010 1.00 62.34 H new ATOM 0 HE ARG A 66 12.062 1.728 -4.315 1.00 34.32 H new ATOM 0 HH11 ARG A 66 11.793 -1.771 -3.934 1.00 21.53 H new ATOM 0 HH12 ARG A 66 12.925 -1.826 -2.579 1.00 21.53 H new ATOM 0 HH21 ARG A 66 13.515 1.649 -2.574 1.00 70.11 H new ATOM 0 HH22 ARG A 66 13.896 0.101 -1.812 1.00 70.11 H new ATOM 1028 N ARG A 67 10.730 1.432 -10.451 1.00 23.03 N ATOM 1029 CA ARG A 67 10.710 0.998 -11.842 1.00 54.45 C ATOM 1030 C ARG A 67 10.546 -0.516 -11.938 1.00 1.32 C ATOM 1031 O ARG A 67 11.211 -1.268 -11.225 1.00 2.32 O ATOM 1032 CB ARG A 67 11.995 1.429 -12.552 1.00 55.12 C ATOM 1033 CG ARG A 67 11.858 2.734 -13.320 1.00 23.22 C ATOM 1034 CD ARG A 67 13.042 2.961 -14.246 1.00 44.25 C ATOM 1035 NE ARG A 67 13.127 1.940 -15.287 1.00 51.12 N ATOM 1036 CZ ARG A 67 14.055 1.934 -16.237 1.00 45.01 C ATOM 1037 NH1 ARG A 67 14.974 2.889 -16.277 1.00 51.41 N ATOM 1038 NH2 ARG A 67 14.067 0.971 -17.149 1.00 72.54 N ATOM 0 H ARG A 67 11.660 1.636 -10.086 1.00 23.03 H new ATOM 0 HA ARG A 67 9.857 1.470 -12.331 1.00 54.45 H new ATOM 0 HB2 ARG A 67 12.790 1.533 -11.814 1.00 55.12 H new ATOM 0 HB3 ARG A 67 12.301 0.642 -13.241 1.00 55.12 H new ATOM 0 HG2 ARG A 67 10.937 2.720 -13.902 1.00 23.22 H new ATOM 0 HG3 ARG A 67 11.779 3.564 -12.618 1.00 23.22 H new ATOM 0 HD2 ARG A 67 12.957 3.944 -14.709 1.00 44.25 H new ATOM 0 HD3 ARG A 67 13.963 2.962 -13.663 1.00 44.25 H new ATOM 0 HE ARG A 67 12.435 1.190 -15.284 1.00 51.12 H new ATOM 0 HH11 ARG A 67 14.969 3.631 -15.577 1.00 51.41 H new ATOM 0 HH12 ARG A 67 15.686 2.882 -17.008 1.00 51.41 H new ATOM 0 HH21 ARG A 67 13.363 0.234 -17.121 1.00 72.54 H new ATOM 0 HH22 ARG A 67 14.780 0.968 -17.878 1.00 72.54 H new ATOM 1052 N ILE A 68 9.657 -0.955 -12.822 1.00 61.12 N ATOM 1053 CA ILE A 68 9.407 -2.379 -13.011 1.00 2.43 C ATOM 1054 C ILE A 68 9.216 -2.713 -14.486 1.00 50.43 C ATOM 1055 O ILE A 68 8.212 -2.339 -15.094 1.00 5.35 O ATOM 1056 CB ILE A 68 8.165 -2.841 -12.226 1.00 50.22 C ATOM 1057 CG1 ILE A 68 8.172 -2.242 -10.818 1.00 63.31 C ATOM 1058 CG2 ILE A 68 8.114 -4.360 -12.162 1.00 3.03 C ATOM 1059 CD1 ILE A 68 9.201 -2.867 -9.901 1.00 52.25 C ATOM 0 H ILE A 68 9.098 -0.346 -13.419 1.00 61.12 H new ATOM 0 HA ILE A 68 10.283 -2.906 -12.633 1.00 2.43 H new ATOM 0 HB ILE A 68 7.274 -2.489 -12.745 1.00 50.22 H new ATOM 0 HG12 ILE A 68 8.362 -1.171 -10.888 1.00 63.31 H new ATOM 0 HG13 ILE A 68 7.183 -2.361 -10.376 1.00 63.31 H new ATOM 0 HG21 ILE A 68 7.231 -4.671 -11.604 1.00 3.03 H new ATOM 0 HG22 ILE A 68 8.066 -4.765 -13.173 1.00 3.03 H new ATOM 0 HG23 ILE A 68 9.008 -4.733 -11.663 1.00 3.03 H new ATOM 0 HD11 ILE A 68 9.150 -2.394 -8.920 1.00 52.25 H new ATOM 0 HD12 ILE A 68 8.999 -3.933 -9.801 1.00 52.25 H new ATOM 0 HD13 ILE A 68 10.197 -2.724 -10.321 1.00 52.25 H new