USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=9 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 29 HIS : no HD1:sc= -0.935 K(o=-3.7,f=-6.3!) USER MOD Set 1.2: A 61 GLN : amide:sc= -2.78 K(o=-3.7,f=-4.6!) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0605) USER MOD Single : A 3 LYS NZ :NH3+ -170:sc= -0.649 (180deg=-0.978) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= 0.987 (180deg=-0.0644) USER MOD Single : A 10 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.034) USER MOD Single : A 13 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 :FLIP amide:sc= -1.72 F(o=-2.9,f=-1.7) USER MOD Single : A 31 THR OG1 : rot -44:sc= 0.887 USER MOD Single : A 42 ASN :FLIP amide:sc=-0.00862 F(o=-0.74,f=-0.0086) USER MOD Single : A 46 HIS : no HD1:sc= -0.772 K(o=-0.77,f=-1.4) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 139:sc= 0.768 (180deg=-0.403) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.111 0.144 -3.608 1.00 75.32 N ATOM 19 CA LYS A 2 0.513 -0.572 -4.729 1.00 62.41 C ATOM 20 C LYS A 2 1.457 -0.592 -5.927 1.00 70.12 C ATOM 21 O LYS A 2 2.331 0.265 -6.056 1.00 64.12 O ATOM 22 CB LYS A 2 -0.816 0.075 -5.124 1.00 71.21 C ATOM 23 CG LYS A 2 -1.880 -0.012 -4.043 1.00 42.14 C ATOM 24 CD LYS A 2 -2.329 -1.446 -3.817 1.00 2.24 C ATOM 25 CE LYS A 2 -3.745 -1.506 -3.265 1.00 1.32 C ATOM 26 NZ LYS A 2 -3.881 -0.731 -2.000 1.00 62.13 N ATOM 0 HA LYS A 2 0.330 -1.600 -4.415 1.00 62.41 H new ATOM 0 HB2 LYS A 2 -0.642 1.123 -5.367 1.00 71.21 H new ATOM 0 HB3 LYS A 2 -1.189 -0.405 -6.029 1.00 71.21 H new ATOM 0 HG2 LYS A 2 -1.489 0.399 -3.112 1.00 42.14 H new ATOM 0 HG3 LYS A 2 -2.738 0.599 -4.325 1.00 42.14 H new ATOM 0 HD2 LYS A 2 -2.280 -1.996 -4.757 1.00 2.24 H new ATOM 0 HD3 LYS A 2 -1.646 -1.937 -3.124 1.00 2.24 H new ATOM 0 HE2 LYS A 2 -4.441 -1.115 -4.007 1.00 1.32 H new ATOM 0 HE3 LYS A 2 -4.021 -2.545 -3.086 1.00 1.32 H new ATOM 0 HZ1 LYS A 2 -4.798 -0.945 -1.559 1.00 62.13 H new ATOM 0 HZ2 LYS A 2 -3.114 -0.992 -1.348 1.00 62.13 H new ATOM 0 HZ3 LYS A 2 -3.826 0.286 -2.209 1.00 62.13 H new ATOM 40 N LYS A 3 1.274 -1.575 -6.803 1.00 12.33 N ATOM 41 CA LYS A 3 2.107 -1.705 -7.992 1.00 74.14 C ATOM 42 C LYS A 3 1.248 -1.853 -9.244 1.00 54.53 C ATOM 43 O LYS A 3 0.262 -2.588 -9.249 1.00 72.43 O ATOM 44 CB LYS A 3 3.040 -2.910 -7.857 1.00 23.01 C ATOM 45 CG LYS A 3 3.642 -3.060 -6.471 1.00 5.14 C ATOM 46 CD LYS A 3 4.496 -4.313 -6.366 1.00 1.41 C ATOM 47 CE LYS A 3 5.965 -4.009 -6.620 1.00 32.14 C ATOM 48 NZ LYS A 3 6.251 -3.826 -8.070 1.00 31.25 N ATOM 0 H LYS A 3 0.556 -2.293 -6.711 1.00 12.33 H new ATOM 0 HA LYS A 3 2.705 -0.799 -8.087 1.00 74.14 H new ATOM 0 HB2 LYS A 3 2.487 -3.816 -8.104 1.00 23.01 H new ATOM 0 HB3 LYS A 3 3.845 -2.819 -8.586 1.00 23.01 H new ATOM 0 HG2 LYS A 3 4.249 -2.185 -6.240 1.00 5.14 H new ATOM 0 HG3 LYS A 3 2.844 -3.099 -5.729 1.00 5.14 H new ATOM 0 HD2 LYS A 3 4.380 -4.752 -5.375 1.00 1.41 H new ATOM 0 HD3 LYS A 3 4.147 -5.054 -7.085 1.00 1.41 H new ATOM 0 HE2 LYS A 3 6.248 -3.107 -6.077 1.00 32.14 H new ATOM 0 HE3 LYS A 3 6.577 -4.822 -6.229 1.00 32.14 H new ATOM 0 HZ1 LYS A 3 7.280 -3.790 -8.219 1.00 31.25 H new ATOM 0 HZ2 LYS A 3 5.851 -4.623 -8.606 1.00 31.25 H new ATOM 0 HZ3 LYS A 3 5.822 -2.938 -8.399 1.00 31.25 H new ATOM 62 N GLY A 4 1.630 -1.148 -10.305 1.00 70.34 N ATOM 63 CA GLY A 4 0.884 -1.216 -11.549 1.00 25.23 C ATOM 64 C GLY A 4 1.575 -0.479 -12.679 1.00 75.55 C ATOM 65 O GLY A 4 2.571 0.211 -12.464 1.00 42.35 O ATOM 0 H GLY A 4 2.442 -0.531 -10.325 1.00 70.34 H new ATOM 0 HA2 GLY A 4 0.747 -2.260 -11.830 1.00 25.23 H new ATOM 0 HA3 GLY A 4 -0.109 -0.794 -11.397 1.00 25.23 H new ATOM 69 N THR A 5 1.045 -0.627 -13.890 1.00 61.01 N ATOM 70 CA THR A 5 1.618 0.027 -15.060 1.00 11.24 C ATOM 71 C THR A 5 1.139 1.470 -15.173 1.00 34.15 C ATOM 72 O THR A 5 0.039 1.806 -14.731 1.00 64.24 O ATOM 73 CB THR A 5 1.259 -0.724 -16.356 1.00 11.14 C ATOM 74 OG1 THR A 5 -0.161 -0.881 -16.454 1.00 30.15 O ATOM 75 CG2 THR A 5 1.929 -2.089 -16.393 1.00 61.13 C ATOM 0 H THR A 5 0.220 -1.194 -14.086 1.00 61.01 H new ATOM 0 HA THR A 5 2.700 0.015 -14.930 1.00 11.24 H new ATOM 0 HB THR A 5 1.618 -0.137 -17.201 1.00 11.14 H new ATOM 0 HG1 THR A 5 -0.381 -1.358 -17.281 1.00 30.15 H new ATOM 0 HG21 THR A 5 1.661 -2.601 -17.317 1.00 61.13 H new ATOM 0 HG22 THR A 5 3.011 -1.965 -16.348 1.00 61.13 H new ATOM 0 HG23 THR A 5 1.596 -2.681 -15.541 1.00 61.13 H new ATOM 83 N VAL A 6 1.970 2.320 -15.767 1.00 12.01 N ATOM 84 CA VAL A 6 1.630 3.727 -15.940 1.00 13.35 C ATOM 85 C VAL A 6 0.960 3.969 -17.288 1.00 1.44 C ATOM 86 O VAL A 6 1.268 3.302 -18.275 1.00 40.14 O ATOM 87 CB VAL A 6 2.877 4.624 -15.830 1.00 23.20 C ATOM 88 CG1 VAL A 6 3.480 4.871 -17.205 1.00 15.34 C ATOM 89 CG2 VAL A 6 2.530 5.938 -15.146 1.00 63.34 C ATOM 0 H VAL A 6 2.884 2.059 -16.137 1.00 12.01 H new ATOM 0 HA VAL A 6 0.935 3.985 -15.141 1.00 13.35 H new ATOM 0 HB VAL A 6 3.621 4.110 -15.221 1.00 23.20 H new ATOM 0 HG11 VAL A 6 4.360 5.507 -17.107 1.00 15.34 H new ATOM 0 HG12 VAL A 6 3.767 3.920 -17.653 1.00 15.34 H new ATOM 0 HG13 VAL A 6 2.745 5.364 -17.841 1.00 15.34 H new ATOM 0 HG21 VAL A 6 3.423 6.559 -15.077 1.00 63.34 H new ATOM 0 HG22 VAL A 6 1.769 6.460 -15.726 1.00 63.34 H new ATOM 0 HG23 VAL A 6 2.149 5.737 -14.145 1.00 63.34 H new ATOM 99 N LYS A 7 0.042 4.929 -17.322 1.00 0.41 N ATOM 100 CA LYS A 7 -0.672 5.263 -18.549 1.00 65.30 C ATOM 101 C LYS A 7 -0.056 6.485 -19.222 1.00 5.45 C ATOM 102 O LYS A 7 -0.024 6.580 -20.448 1.00 42.35 O ATOM 103 CB LYS A 7 -2.150 5.523 -18.249 1.00 65.23 C ATOM 104 CG LYS A 7 -3.067 5.243 -19.427 1.00 13.22 C ATOM 105 CD LYS A 7 -3.089 6.405 -20.405 1.00 45.44 C ATOM 106 CE LYS A 7 -2.981 5.924 -21.844 1.00 41.44 C ATOM 107 NZ LYS A 7 -1.744 5.127 -22.072 1.00 1.23 N ATOM 0 H LYS A 7 -0.225 5.490 -16.513 1.00 0.41 H new ATOM 0 HA LYS A 7 -0.589 4.416 -19.230 1.00 65.30 H new ATOM 0 HB2 LYS A 7 -2.456 4.903 -17.406 1.00 65.23 H new ATOM 0 HB3 LYS A 7 -2.273 6.562 -17.942 1.00 65.23 H new ATOM 0 HG2 LYS A 7 -2.736 4.340 -19.940 1.00 13.22 H new ATOM 0 HG3 LYS A 7 -4.077 5.052 -19.065 1.00 13.22 H new ATOM 0 HD2 LYS A 7 -4.011 6.972 -20.278 1.00 45.44 H new ATOM 0 HD3 LYS A 7 -2.265 7.084 -20.184 1.00 45.44 H new ATOM 0 HE2 LYS A 7 -3.853 5.319 -22.091 1.00 41.44 H new ATOM 0 HE3 LYS A 7 -2.988 6.783 -22.515 1.00 41.44 H new ATOM 0 HZ1 LYS A 7 -1.489 5.162 -23.080 1.00 1.23 H new ATOM 0 HZ2 LYS A 7 -0.967 5.522 -21.505 1.00 1.23 H new ATOM 0 HZ3 LYS A 7 -1.910 4.140 -21.791 1.00 1.23 H new ATOM 121 N TRP A 8 0.433 7.417 -18.411 1.00 64.11 N ATOM 122 CA TRP A 8 1.050 8.633 -18.929 1.00 0.12 C ATOM 123 C TRP A 8 1.773 9.391 -17.821 1.00 64.20 C ATOM 124 O TRP A 8 1.277 9.494 -16.699 1.00 75.32 O ATOM 125 CB TRP A 8 -0.008 9.532 -19.572 1.00 24.23 C ATOM 126 CG TRP A 8 -0.705 10.424 -18.590 1.00 42.42 C ATOM 127 CD1 TRP A 8 -0.252 11.616 -18.101 1.00 2.32 C ATOM 128 CD2 TRP A 8 -1.978 10.195 -17.978 1.00 34.03 C ATOM 129 NE1 TRP A 8 -1.167 12.142 -17.221 1.00 32.41 N ATOM 130 CE2 TRP A 8 -2.236 11.289 -17.129 1.00 5.23 C ATOM 131 CE3 TRP A 8 -2.927 9.173 -18.065 1.00 55.13 C ATOM 132 CZ2 TRP A 8 -3.401 11.387 -16.373 1.00 51.13 C ATOM 133 CZ3 TRP A 8 -4.084 9.272 -17.315 1.00 24.43 C ATOM 134 CH2 TRP A 8 -4.313 10.372 -16.478 1.00 41.24 C ATOM 0 H TRP A 8 0.414 7.354 -17.393 1.00 64.11 H new ATOM 0 HA TRP A 8 1.781 8.346 -19.685 1.00 0.12 H new ATOM 0 HB2 TRP A 8 0.465 10.146 -20.338 1.00 24.23 H new ATOM 0 HB3 TRP A 8 -0.748 8.909 -20.074 1.00 24.23 H new ATOM 0 HD1 TRP A 8 0.688 12.078 -18.367 1.00 2.32 H new ATOM 0 HE1 TRP A 8 -1.067 13.024 -16.718 1.00 32.41 H new ATOM 0 HE3 TRP A 8 -2.759 8.321 -18.707 1.00 55.13 H new ATOM 0 HZ2 TRP A 8 -3.579 12.234 -15.727 1.00 51.13 H new ATOM 0 HZ3 TRP A 8 -4.824 8.488 -17.375 1.00 24.43 H new ATOM 0 HH2 TRP A 8 -5.227 10.420 -15.905 1.00 41.24 H new ATOM 145 N PHE A 9 2.949 9.920 -18.142 1.00 63.03 N ATOM 146 CA PHE A 9 3.741 10.668 -17.173 1.00 45.10 C ATOM 147 C PHE A 9 4.354 11.910 -17.814 1.00 13.22 C ATOM 148 O PHE A 9 5.385 11.833 -18.480 1.00 1.51 O ATOM 149 CB PHE A 9 4.846 9.782 -16.593 1.00 42.32 C ATOM 150 CG PHE A 9 5.848 10.537 -15.767 1.00 11.11 C ATOM 151 CD1 PHE A 9 5.570 10.871 -14.451 1.00 74.31 C ATOM 152 CD2 PHE A 9 7.068 10.913 -16.306 1.00 31.34 C ATOM 153 CE1 PHE A 9 6.489 11.566 -13.689 1.00 23.11 C ATOM 154 CE2 PHE A 9 7.992 11.608 -15.548 1.00 72.30 C ATOM 155 CZ PHE A 9 7.702 11.934 -14.238 1.00 24.34 C ATOM 0 H PHE A 9 3.375 9.844 -19.066 1.00 63.03 H new ATOM 0 HA PHE A 9 3.079 10.985 -16.368 1.00 45.10 H new ATOM 0 HB2 PHE A 9 4.392 9.005 -15.978 1.00 42.32 H new ATOM 0 HB3 PHE A 9 5.365 9.280 -17.410 1.00 42.32 H new ATOM 0 HD1 PHE A 9 4.624 10.585 -14.016 1.00 74.31 H new ATOM 0 HD2 PHE A 9 7.300 10.660 -17.330 1.00 31.34 H new ATOM 0 HE1 PHE A 9 6.259 11.821 -12.665 1.00 23.11 H new ATOM 0 HE2 PHE A 9 8.939 11.895 -15.980 1.00 72.30 H new ATOM 0 HZ PHE A 9 8.423 12.476 -13.643 1.00 24.34 H new ATOM 165 N ASN A 10 3.709 13.054 -17.607 1.00 42.03 N ATOM 166 CA ASN A 10 4.189 14.313 -18.165 1.00 52.24 C ATOM 167 C ASN A 10 5.477 14.757 -17.479 1.00 30.13 C ATOM 168 O ASN A 10 5.484 15.058 -16.286 1.00 3.04 O ATOM 169 CB ASN A 10 3.121 15.399 -18.021 1.00 35.12 C ATOM 170 CG ASN A 10 2.217 15.486 -19.235 1.00 74.14 C ATOM 171 OD1 ASN A 10 1.788 14.467 -19.778 1.00 52.41 O ATOM 172 ND2 ASN A 10 1.923 16.707 -19.668 1.00 31.41 N ATOM 0 H ASN A 10 2.853 13.135 -17.057 1.00 42.03 H new ATOM 0 HA ASN A 10 4.398 14.156 -19.223 1.00 52.24 H new ATOM 0 HB2 ASN A 10 2.518 15.196 -17.136 1.00 35.12 H new ATOM 0 HB3 ASN A 10 3.606 16.362 -17.863 1.00 35.12 H new ATOM 0 HD21 ASN A 10 1.319 16.828 -20.481 1.00 31.41 H new ATOM 0 HD22 ASN A 10 2.301 17.523 -19.187 1.00 31.41 H new ATOM 179 N ALA A 11 6.565 14.795 -18.241 1.00 53.04 N ATOM 180 CA ALA A 11 7.858 15.204 -17.708 1.00 11.33 C ATOM 181 C ALA A 11 7.998 16.723 -17.712 1.00 70.24 C ATOM 182 O ALA A 11 8.642 17.298 -16.836 1.00 21.01 O ATOM 183 CB ALA A 11 8.984 14.566 -18.506 1.00 65.15 C ATOM 0 H ALA A 11 6.576 14.547 -19.230 1.00 53.04 H new ATOM 0 HA ALA A 11 7.922 14.862 -16.675 1.00 11.33 H new ATOM 0 HB1 ALA A 11 9.944 14.881 -18.096 1.00 65.15 H new ATOM 0 HB2 ALA A 11 8.902 13.481 -18.447 1.00 65.15 H new ATOM 0 HB3 ALA A 11 8.914 14.879 -19.548 1.00 65.15 H new ATOM 189 N GLU A 12 7.391 17.365 -18.706 1.00 3.55 N ATOM 190 CA GLU A 12 7.451 18.818 -18.824 1.00 32.42 C ATOM 191 C GLU A 12 6.769 19.489 -17.635 1.00 72.31 C ATOM 192 O GLU A 12 7.334 20.382 -17.003 1.00 73.31 O ATOM 193 CB GLU A 12 6.792 19.273 -20.128 1.00 32.24 C ATOM 194 CG GLU A 12 7.744 19.309 -21.311 1.00 24.22 C ATOM 195 CD GLU A 12 8.760 20.430 -21.208 1.00 51.23 C ATOM 196 OE1 GLU A 12 8.389 21.524 -20.732 1.00 23.53 O ATOM 197 OE2 GLU A 12 9.924 20.215 -21.605 1.00 3.15 O ATOM 0 H GLU A 12 6.853 16.903 -19.440 1.00 3.55 H new ATOM 0 HA GLU A 12 8.500 19.114 -18.833 1.00 32.42 H new ATOM 0 HB2 GLU A 12 5.964 18.603 -20.359 1.00 32.24 H new ATOM 0 HB3 GLU A 12 6.368 20.267 -19.983 1.00 32.24 H new ATOM 0 HG2 GLU A 12 8.267 18.355 -21.381 1.00 24.22 H new ATOM 0 HG3 GLU A 12 7.171 19.427 -22.231 1.00 24.22 H new ATOM 204 N LYS A 13 5.550 19.053 -17.336 1.00 72.44 N ATOM 205 CA LYS A 13 4.789 19.609 -16.224 1.00 31.20 C ATOM 206 C LYS A 13 5.284 19.052 -14.893 1.00 65.23 C ATOM 207 O LYS A 13 5.207 19.719 -13.862 1.00 73.25 O ATOM 208 CB LYS A 13 3.299 19.302 -16.394 1.00 42.22 C ATOM 209 CG LYS A 13 2.721 19.806 -17.705 1.00 75.21 C ATOM 210 CD LYS A 13 2.191 21.224 -17.573 1.00 4.02 C ATOM 211 CE LYS A 13 3.212 22.246 -18.050 1.00 14.34 C ATOM 212 NZ LYS A 13 3.059 23.551 -17.348 1.00 25.23 N ATOM 0 H LYS A 13 5.068 18.315 -17.849 1.00 72.44 H new ATOM 0 HA LYS A 13 4.934 20.689 -16.222 1.00 31.20 H new ATOM 0 HB2 LYS A 13 3.149 18.224 -16.331 1.00 42.22 H new ATOM 0 HB3 LYS A 13 2.748 19.750 -15.567 1.00 42.22 H new ATOM 0 HG2 LYS A 13 3.489 19.774 -18.478 1.00 75.21 H new ATOM 0 HG3 LYS A 13 1.917 19.145 -18.027 1.00 75.21 H new ATOM 0 HD2 LYS A 13 1.274 21.326 -18.153 1.00 4.02 H new ATOM 0 HD3 LYS A 13 1.934 21.423 -16.532 1.00 4.02 H new ATOM 0 HE2 LYS A 13 4.218 21.860 -17.884 1.00 14.34 H new ATOM 0 HE3 LYS A 13 3.102 22.396 -19.124 1.00 14.34 H new ATOM 0 HZ1 LYS A 13 3.772 24.221 -17.701 1.00 25.23 H new ATOM 0 HZ2 LYS A 13 2.108 23.932 -17.527 1.00 25.23 H new ATOM 0 HZ3 LYS A 13 3.190 23.413 -16.326 1.00 25.23 H new ATOM 226 N GLY A 14 5.796 17.825 -14.924 1.00 31.31 N ATOM 227 CA GLY A 14 6.298 17.200 -13.714 1.00 71.12 C ATOM 228 C GLY A 14 5.219 16.451 -12.958 1.00 31.41 C ATOM 229 O GLY A 14 5.239 16.393 -11.728 1.00 51.12 O ATOM 0 H GLY A 14 5.872 17.253 -15.765 1.00 31.31 H new ATOM 0 HA2 GLY A 14 7.102 16.511 -13.972 1.00 71.12 H new ATOM 0 HA3 GLY A 14 6.728 17.964 -13.066 1.00 71.12 H new ATOM 233 N TYR A 15 4.274 15.876 -13.693 1.00 54.34 N ATOM 234 CA TYR A 15 3.179 15.130 -13.084 1.00 52.32 C ATOM 235 C TYR A 15 2.883 13.857 -13.871 1.00 22.12 C ATOM 236 O TYR A 15 3.398 13.659 -14.970 1.00 40.25 O ATOM 237 CB TYR A 15 1.922 15.999 -13.008 1.00 3.22 C ATOM 238 CG TYR A 15 2.193 17.417 -12.557 1.00 72.11 C ATOM 239 CD1 TYR A 15 2.684 17.680 -11.284 1.00 53.00 C ATOM 240 CD2 TYR A 15 1.957 18.493 -13.403 1.00 52.14 C ATOM 241 CE1 TYR A 15 2.932 18.974 -10.867 1.00 72.44 C ATOM 242 CE2 TYR A 15 2.203 19.790 -12.996 1.00 24.31 C ATOM 243 CZ TYR A 15 2.691 20.025 -11.727 1.00 74.11 C ATOM 244 OH TYR A 15 2.936 21.315 -11.317 1.00 1.32 O ATOM 0 H TYR A 15 4.244 15.912 -14.712 1.00 54.34 H new ATOM 0 HA TYR A 15 3.481 14.850 -12.075 1.00 52.32 H new ATOM 0 HB2 TYR A 15 1.447 16.023 -13.989 1.00 3.22 H new ATOM 0 HB3 TYR A 15 1.212 15.538 -12.321 1.00 3.22 H new ATOM 0 HD1 TYR A 15 2.875 16.859 -10.609 1.00 53.00 H new ATOM 0 HD2 TYR A 15 1.574 18.312 -14.397 1.00 52.14 H new ATOM 0 HE1 TYR A 15 3.312 19.161 -9.874 1.00 72.44 H new ATOM 0 HE2 TYR A 15 2.014 20.615 -13.667 1.00 24.31 H new ATOM 0 HH TYR A 15 2.715 21.936 -12.042 1.00 1.32 H new ATOM 254 N GLY A 16 2.048 12.995 -13.298 1.00 3.35 N ATOM 255 CA GLY A 16 1.697 11.752 -13.958 1.00 31.32 C ATOM 256 C GLY A 16 0.637 10.974 -13.203 1.00 63.21 C ATOM 257 O GLY A 16 0.290 11.319 -12.074 1.00 13.24 O ATOM 0 H GLY A 16 1.609 13.136 -12.388 1.00 3.35 H new ATOM 0 HA2 GLY A 16 1.338 11.967 -14.964 1.00 31.32 H new ATOM 0 HA3 GLY A 16 2.590 11.136 -14.064 1.00 31.32 H new ATOM 261 N PHE A 17 0.121 9.921 -13.828 1.00 53.02 N ATOM 262 CA PHE A 17 -0.908 9.093 -13.209 1.00 51.33 C ATOM 263 C PHE A 17 -0.686 7.618 -13.531 1.00 5.33 C ATOM 264 O PHE A 17 -0.588 7.234 -14.697 1.00 12.15 O ATOM 265 CB PHE A 17 -2.296 9.527 -13.685 1.00 71.23 C ATOM 266 CG PHE A 17 -2.796 10.775 -13.017 1.00 13.24 C ATOM 267 CD1 PHE A 17 -2.308 12.018 -13.386 1.00 1.13 C ATOM 268 CD2 PHE A 17 -3.755 10.706 -12.018 1.00 63.33 C ATOM 269 CE1 PHE A 17 -2.766 13.169 -12.773 1.00 33.14 C ATOM 270 CE2 PHE A 17 -4.217 11.853 -11.402 1.00 12.01 C ATOM 271 CZ PHE A 17 -3.722 13.086 -11.779 1.00 5.04 C ATOM 0 H PHE A 17 0.398 9.621 -14.763 1.00 53.02 H new ATOM 0 HA PHE A 17 -0.844 9.225 -12.129 1.00 51.33 H new ATOM 0 HB2 PHE A 17 -2.268 9.688 -14.763 1.00 71.23 H new ATOM 0 HB3 PHE A 17 -3.003 8.718 -13.502 1.00 71.23 H new ATOM 0 HD1 PHE A 17 -1.560 12.088 -14.162 1.00 1.13 H new ATOM 0 HD2 PHE A 17 -4.145 9.745 -11.718 1.00 63.33 H new ATOM 0 HE1 PHE A 17 -2.377 14.132 -13.071 1.00 33.14 H new ATOM 0 HE2 PHE A 17 -4.965 11.786 -10.626 1.00 12.01 H new ATOM 0 HZ PHE A 17 -4.082 13.984 -11.298 1.00 5.04 H new ATOM 281 N ILE A 18 -0.605 6.798 -12.489 1.00 34.42 N ATOM 282 CA ILE A 18 -0.395 5.365 -12.660 1.00 1.44 C ATOM 283 C ILE A 18 -1.710 4.600 -12.555 1.00 41.35 C ATOM 284 O ILE A 18 -2.639 5.035 -11.876 1.00 32.43 O ATOM 285 CB ILE A 18 0.592 4.813 -11.614 1.00 73.20 C ATOM 286 CG1 ILE A 18 1.903 5.600 -11.653 1.00 24.42 C ATOM 287 CG2 ILE A 18 0.848 3.333 -11.858 1.00 11.13 C ATOM 288 CD1 ILE A 18 2.654 5.589 -10.339 1.00 75.23 C ATOM 0 H ILE A 18 -0.681 7.101 -11.518 1.00 34.42 H new ATOM 0 HA ILE A 18 0.026 5.224 -13.656 1.00 1.44 H new ATOM 0 HB ILE A 18 0.152 4.927 -10.624 1.00 73.20 H new ATOM 0 HG12 ILE A 18 2.543 5.185 -12.432 1.00 24.42 H new ATOM 0 HG13 ILE A 18 1.690 6.632 -11.932 1.00 24.42 H new ATOM 0 HG21 ILE A 18 1.547 2.957 -11.111 1.00 11.13 H new ATOM 0 HG22 ILE A 18 -0.091 2.784 -11.785 1.00 11.13 H new ATOM 0 HG23 ILE A 18 1.271 3.196 -12.853 1.00 11.13 H new ATOM 0 HD11 ILE A 18 3.573 6.166 -10.440 1.00 75.23 H new ATOM 0 HD12 ILE A 18 2.032 6.031 -9.561 1.00 75.23 H new ATOM 0 HD13 ILE A 18 2.899 4.562 -10.068 1.00 75.23 H new ATOM 300 N GLN A 19 -1.779 3.459 -13.232 1.00 70.45 N ATOM 301 CA GLN A 19 -2.980 2.632 -13.215 1.00 12.21 C ATOM 302 C GLN A 19 -2.659 1.214 -12.754 1.00 42.30 C ATOM 303 O GLN A 19 -1.838 0.526 -13.361 1.00 13.34 O ATOM 304 CB GLN A 19 -3.621 2.597 -14.603 1.00 61.14 C ATOM 305 CG GLN A 19 -3.583 3.934 -15.325 1.00 13.41 C ATOM 306 CD GLN A 19 -4.060 5.081 -14.455 1.00 23.44 C ATOM 307 OE1 GLN A 19 -3.309 6.176 -14.455 1.00 70.10 O flip ATOM 308 NE2 GLN A 19 -5.091 4.983 -13.789 1.00 11.03 N flip ATOM 0 H GLN A 19 -1.018 3.086 -13.799 1.00 70.45 H new ATOM 0 HA GLN A 19 -3.684 3.073 -12.509 1.00 12.21 H new ATOM 0 HB2 GLN A 19 -3.110 1.851 -15.211 1.00 61.14 H new ATOM 0 HB3 GLN A 19 -4.658 2.275 -14.507 1.00 61.14 H new ATOM 0 HG2 GLN A 19 -2.564 4.134 -15.657 1.00 13.41 H new ATOM 0 HG3 GLN A 19 -4.205 3.878 -16.219 1.00 13.41 H new ATOM 0 HE21 GLN A 19 -5.638 4.122 -13.819 1.00 11.03 H new ATOM 0 HE22 GLN A 19 -5.398 5.762 -13.207 1.00 11.03 H new ATOM 385 N ASP A 25 -6.879 5.865 -9.739 1.00 51.43 N ATOM 386 CA ASP A 25 -6.457 7.235 -10.006 1.00 5.52 C ATOM 387 C ASP A 25 -5.494 7.726 -8.929 1.00 0.41 C ATOM 388 O ASP A 25 -5.916 8.208 -7.877 1.00 44.24 O ATOM 389 CB ASP A 25 -7.672 8.161 -10.081 1.00 42.15 C ATOM 390 CG ASP A 25 -7.915 8.684 -11.484 1.00 22.04 C ATOM 391 OD1 ASP A 25 -6.956 9.192 -12.101 1.00 51.42 O ATOM 392 OD2 ASP A 25 -9.064 8.586 -11.963 1.00 60.41 O ATOM 0 HA ASP A 25 -5.940 7.249 -10.965 1.00 5.52 H new ATOM 0 HB2 ASP A 25 -8.556 7.624 -9.738 1.00 42.15 H new ATOM 0 HB3 ASP A 25 -7.527 9.002 -9.403 1.00 42.15 H new ATOM 397 N VAL A 26 -4.198 7.600 -9.198 1.00 74.20 N ATOM 398 CA VAL A 26 -3.175 8.030 -8.252 1.00 55.45 C ATOM 399 C VAL A 26 -2.431 9.256 -8.769 1.00 0.51 C ATOM 400 O VAL A 26 -2.188 9.389 -9.969 1.00 12.14 O ATOM 401 CB VAL A 26 -2.160 6.906 -7.974 1.00 0.43 C ATOM 402 CG1 VAL A 26 -0.846 7.184 -8.688 1.00 11.41 C ATOM 403 CG2 VAL A 26 -1.939 6.747 -6.477 1.00 55.30 C ATOM 0 H VAL A 26 -3.832 7.204 -10.064 1.00 74.20 H new ATOM 0 HA VAL A 26 -3.687 8.284 -7.324 1.00 55.45 H new ATOM 0 HB VAL A 26 -2.565 5.971 -8.360 1.00 0.43 H new ATOM 0 HG11 VAL A 26 -0.141 6.379 -8.480 1.00 11.41 H new ATOM 0 HG12 VAL A 26 -1.021 7.244 -9.762 1.00 11.41 H new ATOM 0 HG13 VAL A 26 -0.433 8.129 -8.335 1.00 11.41 H new ATOM 0 HG21 VAL A 26 -1.219 5.948 -6.298 1.00 55.30 H new ATOM 0 HG22 VAL A 26 -1.556 7.680 -6.065 1.00 55.30 H new ATOM 0 HG23 VAL A 26 -2.884 6.498 -5.994 1.00 55.30 H new ATOM 413 N PHE A 27 -2.070 10.151 -7.855 1.00 12.21 N ATOM 414 CA PHE A 27 -1.353 11.368 -8.218 1.00 10.04 C ATOM 415 C PHE A 27 0.145 11.211 -7.971 1.00 74.42 C ATOM 416 O PHE A 27 0.580 10.992 -6.841 1.00 34.25 O ATOM 417 CB PHE A 27 -1.890 12.559 -7.421 1.00 31.44 C ATOM 418 CG PHE A 27 -1.918 13.840 -8.203 1.00 50.33 C ATOM 419 CD1 PHE A 27 -0.824 14.230 -8.959 1.00 70.11 C ATOM 420 CD2 PHE A 27 -3.038 14.655 -8.184 1.00 14.23 C ATOM 421 CE1 PHE A 27 -0.847 15.409 -9.679 1.00 40.15 C ATOM 422 CE2 PHE A 27 -3.067 15.835 -8.902 1.00 54.55 C ATOM 423 CZ PHE A 27 -1.970 16.212 -9.652 1.00 54.32 C ATOM 0 H PHE A 27 -2.262 10.056 -6.858 1.00 12.21 H new ATOM 0 HA PHE A 27 -1.512 11.550 -9.281 1.00 10.04 H new ATOM 0 HB2 PHE A 27 -2.899 12.331 -7.077 1.00 31.44 H new ATOM 0 HB3 PHE A 27 -1.274 12.699 -6.532 1.00 31.44 H new ATOM 0 HD1 PHE A 27 0.057 13.605 -8.986 1.00 70.11 H new ATOM 0 HD2 PHE A 27 -3.899 14.364 -7.601 1.00 14.23 H new ATOM 0 HE1 PHE A 27 0.013 15.702 -10.263 1.00 40.15 H new ATOM 0 HE2 PHE A 27 -3.946 16.462 -8.877 1.00 54.55 H new ATOM 0 HZ PHE A 27 -1.991 17.133 -10.216 1.00 54.32 H new ATOM 433 N VAL A 28 0.929 11.323 -9.039 1.00 31.14 N ATOM 434 CA VAL A 28 2.378 11.194 -8.940 1.00 32.23 C ATOM 435 C VAL A 28 3.081 12.365 -9.616 1.00 64.11 C ATOM 436 O VAL A 28 2.628 12.865 -10.646 1.00 34.10 O ATOM 437 CB VAL A 28 2.869 9.879 -9.574 1.00 33.34 C ATOM 438 CG1 VAL A 28 1.833 8.779 -9.392 1.00 43.24 C ATOM 439 CG2 VAL A 28 3.188 10.084 -11.047 1.00 13.43 C ATOM 0 H VAL A 28 0.585 11.503 -9.982 1.00 31.14 H new ATOM 0 HA VAL A 28 2.624 11.190 -7.878 1.00 32.23 H new ATOM 0 HB VAL A 28 3.784 9.571 -9.068 1.00 33.34 H new ATOM 0 HG11 VAL A 28 2.197 7.857 -9.846 1.00 43.24 H new ATOM 0 HG12 VAL A 28 1.659 8.615 -8.328 1.00 43.24 H new ATOM 0 HG13 VAL A 28 0.900 9.075 -9.871 1.00 43.24 H new ATOM 0 HG21 VAL A 28 3.533 9.145 -11.479 1.00 13.43 H new ATOM 0 HG22 VAL A 28 2.292 10.416 -11.571 1.00 13.43 H new ATOM 0 HG23 VAL A 28 3.968 10.839 -11.149 1.00 13.43 H new ATOM 449 N HIS A 29 4.193 12.798 -9.031 1.00 2.55 N ATOM 450 CA HIS A 29 4.961 13.911 -9.577 1.00 44.25 C ATOM 451 C HIS A 29 6.384 13.475 -9.916 1.00 74.04 C ATOM 452 O HIS A 29 6.889 12.492 -9.373 1.00 54.30 O ATOM 453 CB HIS A 29 4.995 15.073 -8.584 1.00 31.43 C ATOM 454 CG HIS A 29 3.644 15.454 -8.062 1.00 53.03 C ATOM 455 ND1 HIS A 29 3.455 16.086 -6.851 1.00 61.41 N ATOM 456 CD2 HIS A 29 2.410 15.291 -8.596 1.00 5.20 C ATOM 457 CE1 HIS A 29 2.164 16.293 -6.662 1.00 3.15 C ATOM 458 NE2 HIS A 29 1.509 15.821 -7.706 1.00 75.32 N ATOM 0 H HIS A 29 4.582 12.395 -8.179 1.00 2.55 H new ATOM 0 HA HIS A 29 4.472 14.241 -10.493 1.00 44.25 H new ATOM 0 HB2 HIS A 29 5.637 14.805 -7.745 1.00 31.43 H new ATOM 0 HB3 HIS A 29 5.447 15.940 -9.067 1.00 31.43 H new ATOM 0 HD2 HIS A 29 2.178 14.830 -9.545 1.00 5.20 H new ATOM 0 HE1 HIS A 29 1.720 16.768 -5.800 1.00 3.15 H new ATOM 0 HE2 HIS A 29 0.497 15.846 -7.831 1.00 75.32 H new ATOM 466 N PHE A 30 7.024 14.211 -10.818 1.00 41.43 N ATOM 467 CA PHE A 30 8.388 13.899 -11.231 1.00 55.51 C ATOM 468 C PHE A 30 9.322 13.844 -10.026 1.00 15.03 C ATOM 469 O PHE A 30 10.361 13.184 -10.060 1.00 52.20 O ATOM 470 CB PHE A 30 8.891 14.941 -12.233 1.00 34.12 C ATOM 471 CG PHE A 30 9.315 16.232 -11.593 1.00 62.21 C ATOM 472 CD1 PHE A 30 8.391 17.036 -10.945 1.00 24.32 C ATOM 473 CD2 PHE A 30 10.638 16.641 -11.640 1.00 0.24 C ATOM 474 CE1 PHE A 30 8.779 18.224 -10.356 1.00 44.41 C ATOM 475 CE2 PHE A 30 11.032 17.829 -11.052 1.00 60.23 C ATOM 476 CZ PHE A 30 10.102 18.621 -10.409 1.00 35.22 C ATOM 0 H PHE A 30 6.621 15.028 -11.277 1.00 41.43 H new ATOM 0 HA PHE A 30 8.381 12.919 -11.708 1.00 55.51 H new ATOM 0 HB2 PHE A 30 9.733 14.525 -12.786 1.00 34.12 H new ATOM 0 HB3 PHE A 30 8.104 15.146 -12.958 1.00 34.12 H new ATOM 0 HD1 PHE A 30 7.356 16.731 -10.900 1.00 24.32 H new ATOM 0 HD2 PHE A 30 11.370 16.025 -12.142 1.00 0.24 H new ATOM 0 HE1 PHE A 30 8.049 18.842 -9.854 1.00 44.41 H new ATOM 0 HE2 PHE A 30 12.066 18.137 -11.096 1.00 60.23 H new ATOM 0 HZ PHE A 30 10.407 19.549 -9.948 1.00 35.22 H new ATOM 486 N THR A 31 8.944 14.543 -8.959 1.00 61.34 N ATOM 487 CA THR A 31 9.747 14.575 -7.744 1.00 2.53 C ATOM 488 C THR A 31 9.277 13.524 -6.746 1.00 32.25 C ATOM 489 O THR A 31 9.517 13.643 -5.545 1.00 12.05 O ATOM 490 CB THR A 31 9.696 15.962 -7.074 1.00 22.41 C ATOM 491 OG1 THR A 31 10.629 16.016 -5.989 1.00 0.12 O ATOM 492 CG2 THR A 31 8.296 16.264 -6.561 1.00 61.23 C ATOM 0 H THR A 31 8.087 15.094 -8.913 1.00 61.34 H new ATOM 0 HA THR A 31 10.774 14.359 -8.038 1.00 2.53 H new ATOM 0 HB THR A 31 9.962 16.711 -7.819 1.00 22.41 H new ATOM 0 HG1 THR A 31 10.570 15.190 -5.465 1.00 0.12 H new ATOM 0 HG21 THR A 31 8.285 17.248 -6.092 1.00 61.23 H new ATOM 0 HG22 THR A 31 7.593 16.251 -7.394 1.00 61.23 H new ATOM 0 HG23 THR A 31 8.006 15.510 -5.829 1.00 61.23 H new ATOM 500 N ALA A 32 8.606 12.494 -7.251 1.00 21.55 N ATOM 501 CA ALA A 32 8.104 11.419 -6.403 1.00 5.12 C ATOM 502 C ALA A 32 8.620 10.063 -6.872 1.00 43.13 C ATOM 503 O ALA A 32 8.306 9.030 -6.280 1.00 50.21 O ATOM 504 CB ALA A 32 6.583 11.429 -6.383 1.00 1.12 C ATOM 0 H ALA A 32 8.397 12.381 -8.243 1.00 21.55 H new ATOM 0 HA ALA A 32 8.471 11.587 -5.390 1.00 5.12 H new ATOM 0 HB1 ALA A 32 6.222 10.621 -5.746 1.00 1.12 H new ATOM 0 HB2 ALA A 32 6.231 12.384 -5.993 1.00 1.12 H new ATOM 0 HB3 ALA A 32 6.205 11.289 -7.396 1.00 1.12 H new ATOM 510 N ILE A 33 9.412 10.074 -7.939 1.00 25.40 N ATOM 511 CA ILE A 33 9.972 8.844 -8.487 1.00 14.11 C ATOM 512 C ILE A 33 11.332 8.536 -7.870 1.00 34.12 C ATOM 513 O ILE A 33 12.207 9.399 -7.812 1.00 20.44 O ATOM 514 CB ILE A 33 10.122 8.927 -10.017 1.00 72.04 C ATOM 515 CG1 ILE A 33 8.748 9.047 -10.681 1.00 2.33 C ATOM 516 CG2 ILE A 33 10.865 7.708 -10.543 1.00 41.34 C ATOM 517 CD1 ILE A 33 8.290 10.477 -10.867 1.00 22.12 C ATOM 0 H ILE A 33 9.680 10.920 -8.441 1.00 25.40 H new ATOM 0 HA ILE A 33 9.275 8.043 -8.241 1.00 14.11 H new ATOM 0 HB ILE A 33 10.702 9.817 -10.262 1.00 72.04 H new ATOM 0 HG12 ILE A 33 8.779 8.554 -11.653 1.00 2.33 H new ATOM 0 HG13 ILE A 33 8.014 8.514 -10.077 1.00 2.33 H new ATOM 0 HG21 ILE A 33 10.963 7.781 -11.626 1.00 41.34 H new ATOM 0 HG22 ILE A 33 11.856 7.663 -10.091 1.00 41.34 H new ATOM 0 HG23 ILE A 33 10.309 6.805 -10.289 1.00 41.34 H new ATOM 0 HD11 ILE A 33 7.309 10.486 -11.343 1.00 22.12 H new ATOM 0 HD12 ILE A 33 8.227 10.968 -9.896 1.00 22.12 H new ATOM 0 HD13 ILE A 33 9.004 11.009 -11.496 1.00 22.12 H new ATOM 529 N GLU A 34 11.501 7.299 -7.412 1.00 43.41 N ATOM 530 CA GLU A 34 12.756 6.877 -6.800 1.00 52.43 C ATOM 531 C GLU A 34 13.413 5.768 -7.617 1.00 2.34 C ATOM 532 O GLU A 34 13.213 4.584 -7.349 1.00 55.01 O ATOM 533 CB GLU A 34 12.514 6.397 -5.368 1.00 22.30 C ATOM 534 CG GLU A 34 11.541 7.266 -4.590 1.00 53.32 C ATOM 535 CD GLU A 34 12.019 7.561 -3.182 1.00 1.42 C ATOM 536 OE1 GLU A 34 12.130 6.609 -2.382 1.00 31.23 O ATOM 537 OE2 GLU A 34 12.282 8.744 -2.880 1.00 3.04 O ATOM 0 H GLU A 34 10.786 6.573 -7.453 1.00 43.41 H new ATOM 0 HA GLU A 34 13.428 7.735 -6.779 1.00 52.43 H new ATOM 0 HB2 GLU A 34 12.134 5.376 -5.396 1.00 22.30 H new ATOM 0 HB3 GLU A 34 13.466 6.368 -4.838 1.00 22.30 H new ATOM 0 HG2 GLU A 34 11.392 8.205 -5.123 1.00 53.32 H new ATOM 0 HG3 GLU A 34 10.572 6.768 -4.544 1.00 53.32 H new ATOM 650 N ASN A 42 8.079 5.465 -17.729 1.00 21.34 N ATOM 651 CA ASN A 42 7.859 5.104 -19.124 1.00 73.24 C ATOM 652 C ASN A 42 6.424 4.634 -19.345 1.00 20.23 C ATOM 653 O ASN A 42 5.943 3.735 -18.656 1.00 13.35 O ATOM 654 CB ASN A 42 8.837 4.008 -19.550 1.00 64.50 C ATOM 655 CG ASN A 42 10.285 4.428 -19.384 1.00 11.32 C ATOM 656 OD1 ASN A 42 10.759 4.438 -18.144 1.00 41.52 O flip ATOM 657 ND2 ASN A 42 10.968 4.740 -20.359 1.00 3.15 N flip ATOM 0 HA ASN A 42 8.030 5.991 -19.733 1.00 73.24 H new ATOM 0 HB2 ASN A 42 8.652 3.110 -18.960 1.00 64.50 H new ATOM 0 HB3 ASN A 42 8.654 3.747 -20.592 1.00 64.50 H new ATOM 0 HD21 ASN A 42 10.562 4.718 -21.294 1.00 3.15 H new ATOM 0 HD22 ASN A 42 11.940 5.021 -20.232 1.00 3.15 H new ATOM 664 N GLU A 43 5.747 5.248 -20.310 1.00 45.03 N ATOM 665 CA GLU A 43 4.368 4.892 -20.621 1.00 11.12 C ATOM 666 C GLU A 43 4.260 3.421 -21.012 1.00 24.02 C ATOM 667 O GLU A 43 4.933 2.962 -21.934 1.00 24.44 O ATOM 668 CB GLU A 43 3.833 5.772 -21.752 1.00 41.34 C ATOM 669 CG GLU A 43 2.451 5.368 -22.237 1.00 31.22 C ATOM 670 CD GLU A 43 1.989 6.183 -23.429 1.00 12.11 C ATOM 671 OE1 GLU A 43 2.600 6.050 -24.510 1.00 55.52 O ATOM 672 OE2 GLU A 43 1.017 6.953 -23.281 1.00 3.52 O ATOM 0 H GLU A 43 6.131 5.994 -20.890 1.00 45.03 H new ATOM 0 HA GLU A 43 3.767 5.057 -19.727 1.00 11.12 H new ATOM 0 HB2 GLU A 43 3.801 6.807 -21.411 1.00 41.34 H new ATOM 0 HB3 GLU A 43 4.528 5.734 -22.590 1.00 41.34 H new ATOM 0 HG2 GLU A 43 2.459 4.312 -22.505 1.00 31.22 H new ATOM 0 HG3 GLU A 43 1.736 5.485 -21.423 1.00 31.22 H new ATOM 679 N GLY A 44 3.408 2.687 -20.303 1.00 24.35 N ATOM 680 CA GLY A 44 3.228 1.276 -20.589 1.00 62.51 C ATOM 681 C GLY A 44 4.178 0.398 -19.799 1.00 22.40 C ATOM 682 O GLY A 44 4.236 -0.813 -20.012 1.00 45.12 O ATOM 0 H GLY A 44 2.839 3.045 -19.536 1.00 24.35 H new ATOM 0 HA2 GLY A 44 2.201 0.991 -20.362 1.00 62.51 H new ATOM 0 HA3 GLY A 44 3.379 1.102 -21.654 1.00 62.51 H new ATOM 686 N GLU A 45 4.925 1.009 -18.885 1.00 44.23 N ATOM 687 CA GLU A 45 5.879 0.274 -18.063 1.00 2.11 C ATOM 688 C GLU A 45 5.324 0.044 -16.660 1.00 70.53 C ATOM 689 O GLU A 45 4.440 0.769 -16.203 1.00 42.12 O ATOM 690 CB GLU A 45 7.206 1.033 -17.980 1.00 34.52 C ATOM 691 CG GLU A 45 8.289 0.283 -17.222 1.00 13.30 C ATOM 692 CD GLU A 45 9.680 0.582 -17.745 1.00 41.24 C ATOM 693 OE1 GLU A 45 10.070 1.768 -17.752 1.00 0.40 O ATOM 694 OE2 GLU A 45 10.379 -0.371 -18.148 1.00 61.13 O ATOM 0 H GLU A 45 4.888 2.010 -18.695 1.00 44.23 H new ATOM 0 HA GLU A 45 6.052 -0.695 -18.531 1.00 2.11 H new ATOM 0 HB2 GLU A 45 7.559 1.242 -18.990 1.00 34.52 H new ATOM 0 HB3 GLU A 45 7.035 1.995 -17.496 1.00 34.52 H new ATOM 0 HG2 GLU A 45 8.237 0.547 -16.166 1.00 13.30 H new ATOM 0 HG3 GLU A 45 8.101 -0.788 -17.292 1.00 13.30 H new ATOM 701 N HIS A 46 5.848 -0.972 -15.982 1.00 64.52 N ATOM 702 CA HIS A 46 5.406 -1.300 -14.631 1.00 52.35 C ATOM 703 C HIS A 46 6.201 -0.513 -13.594 1.00 30.23 C ATOM 704 O HIS A 46 7.409 -0.323 -13.736 1.00 11.41 O ATOM 705 CB HIS A 46 5.552 -2.800 -14.374 1.00 0.44 C ATOM 706 CG HIS A 46 5.136 -3.650 -15.534 1.00 62.30 C ATOM 707 ND1 HIS A 46 3.931 -4.318 -15.584 1.00 54.42 N ATOM 708 CD2 HIS A 46 5.773 -3.939 -16.693 1.00 71.11 C ATOM 709 CE1 HIS A 46 3.844 -4.982 -16.723 1.00 44.50 C ATOM 710 NE2 HIS A 46 4.949 -4.768 -17.414 1.00 64.14 N ATOM 0 H HIS A 46 6.579 -1.583 -16.346 1.00 64.52 H new ATOM 0 HA HIS A 46 4.355 -1.025 -14.542 1.00 52.35 H new ATOM 0 HB2 HIS A 46 6.591 -3.019 -14.128 1.00 0.44 H new ATOM 0 HB3 HIS A 46 4.955 -3.071 -13.503 1.00 0.44 H new ATOM 0 HD2 HIS A 46 6.747 -3.584 -16.994 1.00 71.11 H new ATOM 0 HE1 HIS A 46 3.012 -5.595 -17.036 1.00 44.50 H new ATOM 0 HE2 HIS A 46 5.157 -5.156 -18.334 1.00 64.14 H new ATOM 718 N VAL A 47 5.515 -0.058 -12.550 1.00 40.11 N ATOM 719 CA VAL A 47 6.157 0.708 -11.488 1.00 61.33 C ATOM 720 C VAL A 47 5.331 0.671 -10.208 1.00 12.23 C ATOM 721 O VAL A 47 4.102 0.732 -10.249 1.00 25.44 O ATOM 722 CB VAL A 47 6.373 2.175 -11.906 1.00 35.34 C ATOM 723 CG1 VAL A 47 7.574 2.296 -12.830 1.00 61.14 C ATOM 724 CG2 VAL A 47 5.121 2.729 -12.569 1.00 33.21 C ATOM 0 H VAL A 47 4.515 -0.207 -12.417 1.00 40.11 H new ATOM 0 HA VAL A 47 7.126 0.244 -11.304 1.00 61.33 H new ATOM 0 HB VAL A 47 6.574 2.764 -11.011 1.00 35.34 H new ATOM 0 HG11 VAL A 47 7.711 3.339 -13.114 1.00 61.14 H new ATOM 0 HG12 VAL A 47 8.467 1.940 -12.315 1.00 61.14 H new ATOM 0 HG13 VAL A 47 7.407 1.695 -13.724 1.00 61.14 H new ATOM 0 HG21 VAL A 47 5.291 3.766 -12.858 1.00 33.21 H new ATOM 0 HG22 VAL A 47 4.887 2.139 -13.455 1.00 33.21 H new ATOM 0 HG23 VAL A 47 4.287 2.679 -11.870 1.00 33.21 H new ATOM 734 N GLU A 48 6.014 0.573 -9.072 1.00 30.44 N ATOM 735 CA GLU A 48 5.342 0.528 -7.778 1.00 71.23 C ATOM 736 C GLU A 48 5.250 1.922 -7.164 1.00 73.25 C ATOM 737 O GLU A 48 6.258 2.612 -7.009 1.00 35.32 O ATOM 738 CB GLU A 48 6.083 -0.413 -6.826 1.00 1.22 C ATOM 739 CG GLU A 48 5.681 -0.245 -5.370 1.00 24.20 C ATOM 740 CD GLU A 48 6.402 -1.212 -4.451 1.00 23.11 C ATOM 741 OE1 GLU A 48 7.626 -1.392 -4.623 1.00 22.42 O ATOM 742 OE2 GLU A 48 5.743 -1.788 -3.560 1.00 64.45 O ATOM 0 H GLU A 48 7.032 0.523 -9.021 1.00 30.44 H new ATOM 0 HA GLU A 48 4.331 0.152 -7.935 1.00 71.23 H new ATOM 0 HB2 GLU A 48 5.897 -1.443 -7.129 1.00 1.22 H new ATOM 0 HB3 GLU A 48 7.155 -0.242 -6.920 1.00 1.22 H new ATOM 0 HG2 GLU A 48 5.892 0.777 -5.054 1.00 24.20 H new ATOM 0 HG3 GLU A 48 4.605 -0.392 -5.275 1.00 24.20 H new ATOM 749 N PHE A 49 4.033 2.330 -6.818 1.00 44.12 N ATOM 750 CA PHE A 49 3.808 3.642 -6.223 1.00 0.11 C ATOM 751 C PHE A 49 3.221 3.510 -4.821 1.00 31.53 C ATOM 752 O PHE A 49 2.402 2.628 -4.561 1.00 3.42 O ATOM 753 CB PHE A 49 2.871 4.471 -7.104 1.00 4.30 C ATOM 754 CG PHE A 49 1.616 3.745 -7.494 1.00 61.23 C ATOM 755 CD1 PHE A 49 1.617 2.852 -8.554 1.00 44.41 C ATOM 756 CD2 PHE A 49 0.435 3.955 -6.802 1.00 34.35 C ATOM 757 CE1 PHE A 49 0.464 2.182 -8.916 1.00 20.23 C ATOM 758 CE2 PHE A 49 -0.722 3.287 -7.158 1.00 64.22 C ATOM 759 CZ PHE A 49 -0.707 2.400 -8.217 1.00 52.23 C ATOM 0 H PHE A 49 3.188 1.771 -6.939 1.00 44.12 H new ATOM 0 HA PHE A 49 4.770 4.149 -6.149 1.00 0.11 H new ATOM 0 HB2 PHE A 49 2.603 5.385 -6.575 1.00 4.30 H new ATOM 0 HB3 PHE A 49 3.404 4.770 -8.007 1.00 4.30 H new ATOM 0 HD1 PHE A 49 2.530 2.678 -9.104 1.00 44.41 H new ATOM 0 HD2 PHE A 49 0.418 4.649 -5.974 1.00 34.35 H new ATOM 0 HE1 PHE A 49 0.479 1.489 -9.744 1.00 20.23 H new ATOM 0 HE2 PHE A 49 -1.636 3.458 -6.609 1.00 64.22 H new ATOM 0 HZ PHE A 49 -1.610 1.878 -8.498 1.00 52.23 H new ATOM 769 N GLU A 50 3.646 4.391 -3.922 1.00 4.54 N ATOM 770 CA GLU A 50 3.164 4.372 -2.546 1.00 31.13 C ATOM 771 C GLU A 50 2.194 5.523 -2.293 1.00 30.41 C ATOM 772 O GLU A 50 2.608 6.654 -2.041 1.00 12.32 O ATOM 773 CB GLU A 50 4.338 4.456 -1.569 1.00 4.53 C ATOM 774 CG GLU A 50 5.207 3.210 -1.551 1.00 73.34 C ATOM 775 CD GLU A 50 6.159 3.178 -0.372 1.00 1.31 C ATOM 776 OE1 GLU A 50 6.083 4.091 0.477 1.00 21.42 O ATOM 777 OE2 GLU A 50 6.981 2.240 -0.298 1.00 54.43 O ATOM 0 H GLU A 50 4.323 5.127 -4.122 1.00 4.54 H new ATOM 0 HA GLU A 50 2.635 3.432 -2.387 1.00 31.13 H new ATOM 0 HB2 GLU A 50 4.956 5.315 -1.830 1.00 4.53 H new ATOM 0 HB3 GLU A 50 3.952 4.634 -0.565 1.00 4.53 H new ATOM 0 HG2 GLU A 50 4.569 2.327 -1.521 1.00 73.34 H new ATOM 0 HG3 GLU A 50 5.780 3.158 -2.477 1.00 73.34 H new ATOM 784 N VAL A 51 0.900 5.225 -2.363 1.00 24.42 N ATOM 785 CA VAL A 51 -0.129 6.233 -2.141 1.00 74.33 C ATOM 786 C VAL A 51 -0.076 6.768 -0.715 1.00 13.40 C ATOM 787 O VAL A 51 -0.185 6.009 0.247 1.00 3.45 O ATOM 788 CB VAL A 51 -1.536 5.667 -2.414 1.00 11.34 C ATOM 789 CG1 VAL A 51 -1.616 5.087 -3.817 1.00 51.45 C ATOM 790 CG2 VAL A 51 -1.899 4.619 -1.373 1.00 61.41 C ATOM 0 H VAL A 51 0.540 4.294 -2.572 1.00 24.42 H new ATOM 0 HA VAL A 51 0.069 7.047 -2.838 1.00 74.33 H new ATOM 0 HB VAL A 51 -2.257 6.482 -2.343 1.00 11.34 H new ATOM 0 HG11 VAL A 51 -2.617 4.692 -3.991 1.00 51.45 H new ATOM 0 HG12 VAL A 51 -1.402 5.868 -4.546 1.00 51.45 H new ATOM 0 HG13 VAL A 51 -0.886 4.284 -3.921 1.00 51.45 H new ATOM 0 HG21 VAL A 51 -2.896 4.230 -1.581 1.00 61.41 H new ATOM 0 HG22 VAL A 51 -1.176 3.804 -1.410 1.00 61.41 H new ATOM 0 HG23 VAL A 51 -1.886 5.071 -0.381 1.00 61.41 H new ATOM 800 N GLU A 52 0.091 8.081 -0.587 1.00 51.04 N ATOM 801 CA GLU A 52 0.159 8.718 0.723 1.00 54.05 C ATOM 802 C GLU A 52 -1.041 9.635 0.944 1.00 5.50 C ATOM 803 O GLU A 52 -1.714 10.057 0.003 1.00 5.34 O ATOM 804 CB GLU A 52 1.457 9.516 0.860 1.00 62.32 C ATOM 805 CG GLU A 52 2.610 8.708 1.432 1.00 10.11 C ATOM 806 CD GLU A 52 2.253 8.028 2.739 1.00 22.44 C ATOM 807 OE1 GLU A 52 1.757 6.883 2.697 1.00 61.41 O ATOM 808 OE2 GLU A 52 2.471 8.641 3.805 1.00 12.04 O ATOM 0 H GLU A 52 0.182 8.724 -1.374 1.00 51.04 H new ATOM 0 HA GLU A 52 0.141 7.935 1.481 1.00 54.05 H new ATOM 0 HB2 GLU A 52 1.743 9.899 -0.119 1.00 62.32 H new ATOM 0 HB3 GLU A 52 1.277 10.380 1.500 1.00 62.32 H new ATOM 0 HG2 GLU A 52 2.916 7.954 0.706 1.00 10.11 H new ATOM 0 HG3 GLU A 52 3.466 9.364 1.590 1.00 10.11 H new ATOM 815 N PRO A 53 -1.315 9.952 2.218 1.00 34.12 N ATOM 816 CA PRO A 53 -2.434 10.822 2.594 1.00 23.01 C ATOM 817 C PRO A 53 -2.204 12.272 2.181 1.00 75.22 C ATOM 818 O PRO A 53 -2.602 12.688 1.093 1.00 32.35 O ATOM 819 CB PRO A 53 -2.479 10.702 4.119 1.00 35.34 C ATOM 820 CG PRO A 53 -1.091 10.331 4.512 1.00 71.40 C ATOM 821 CD PRO A 53 -0.555 9.485 3.390 1.00 54.01 C ATOM 0 HA PRO A 53 -3.362 10.529 2.102 1.00 23.01 H new ATOM 0 HB2 PRO A 53 -2.783 11.641 4.581 1.00 35.34 H new ATOM 0 HB3 PRO A 53 -3.196 9.944 4.435 1.00 35.34 H new ATOM 0 HG2 PRO A 53 -0.476 11.219 4.659 1.00 71.40 H new ATOM 0 HG3 PRO A 53 -1.086 9.780 5.453 1.00 71.40 H new ATOM 0 HD2 PRO A 53 0.517 9.627 3.256 1.00 54.01 H new ATOM 0 HD3 PRO A 53 -0.715 8.423 3.576 1.00 54.01 H new ATOM 829 N GLY A 54 -1.560 13.037 3.056 1.00 3.32 N ATOM 830 CA GLY A 54 -1.289 14.433 2.763 1.00 24.51 C ATOM 831 C GLY A 54 -0.118 14.609 1.817 1.00 5.31 C ATOM 832 O GLY A 54 0.844 15.311 2.133 1.00 74.22 O ATOM 0 H GLY A 54 -1.221 12.716 3.963 1.00 3.32 H new ATOM 0 HA2 GLY A 54 -2.177 14.889 2.326 1.00 24.51 H new ATOM 0 HA3 GLY A 54 -1.084 14.963 3.693 1.00 24.51 H new ATOM 836 N ARG A 55 -0.196 13.970 0.654 1.00 14.44 N ATOM 837 CA ARG A 55 0.867 14.058 -0.339 1.00 53.23 C ATOM 838 C ARG A 55 0.299 14.395 -1.715 1.00 33.40 C ATOM 839 O ARG A 55 0.864 15.203 -2.450 1.00 73.15 O ATOM 840 CB ARG A 55 1.643 12.742 -0.404 1.00 61.33 C ATOM 841 CG ARG A 55 2.852 12.701 0.516 1.00 41.50 C ATOM 842 CD ARG A 55 3.942 13.652 0.046 1.00 50.12 C ATOM 843 NE ARG A 55 4.862 13.010 -0.889 1.00 51.35 N ATOM 844 CZ ARG A 55 5.924 13.616 -1.408 1.00 5.14 C ATOM 845 NH1 ARG A 55 6.200 14.872 -1.083 1.00 32.21 N ATOM 846 NH2 ARG A 55 6.714 12.966 -2.252 1.00 65.42 N ATOM 0 H ARG A 55 -0.985 13.386 0.377 1.00 14.44 H new ATOM 0 HA ARG A 55 1.545 14.857 -0.039 1.00 53.23 H new ATOM 0 HB2 ARG A 55 0.973 11.922 -0.146 1.00 61.33 H new ATOM 0 HB3 ARG A 55 1.972 12.574 -1.430 1.00 61.33 H new ATOM 0 HG2 ARG A 55 2.549 12.965 1.529 1.00 41.50 H new ATOM 0 HG3 ARG A 55 3.246 11.685 0.556 1.00 41.50 H new ATOM 0 HD2 ARG A 55 3.486 14.519 -0.432 1.00 50.12 H new ATOM 0 HD3 ARG A 55 4.499 14.020 0.908 1.00 50.12 H new ATOM 0 HE ARG A 55 4.679 12.043 -1.158 1.00 51.35 H new ATOM 0 HH11 ARG A 55 5.596 15.375 -0.433 1.00 32.21 H new ATOM 0 HH12 ARG A 55 7.016 15.335 -1.483 1.00 32.21 H new ATOM 0 HH21 ARG A 55 6.506 12.000 -2.503 1.00 65.42 H new ATOM 0 HH22 ARG A 55 7.529 13.433 -2.650 1.00 65.42 H new ATOM 860 N GLY A 56 -0.823 13.768 -2.056 1.00 72.40 N ATOM 861 CA GLY A 56 -1.448 14.013 -3.342 1.00 75.04 C ATOM 862 C GLY A 56 -2.570 15.029 -3.257 1.00 72.04 C ATOM 863 O GLY A 56 -3.344 15.031 -2.301 1.00 1.30 O ATOM 0 H GLY A 56 -1.310 13.095 -1.464 1.00 72.40 H new ATOM 0 HA2 GLY A 56 -0.695 14.366 -4.047 1.00 75.04 H new ATOM 0 HA3 GLY A 56 -1.840 13.076 -3.737 1.00 75.04 H new ATOM 867 N GLY A 57 -2.658 15.897 -4.261 1.00 1.12 N ATOM 868 CA GLY A 57 -3.695 16.912 -4.275 1.00 40.11 C ATOM 869 C GLY A 57 -5.069 16.341 -3.984 1.00 3.41 C ATOM 870 O GLY A 57 -5.831 16.907 -3.200 1.00 55.45 O ATOM 0 H GLY A 57 -2.030 15.915 -5.064 1.00 1.12 H new ATOM 0 HA2 GLY A 57 -3.459 17.678 -3.536 1.00 40.11 H new ATOM 0 HA3 GLY A 57 -3.707 17.401 -5.249 1.00 40.11 H new ATOM 874 N LYS A 58 -5.387 15.217 -4.617 1.00 11.41 N ATOM 875 CA LYS A 58 -6.679 14.569 -4.423 1.00 25.11 C ATOM 876 C LYS A 58 -6.651 13.657 -3.200 1.00 72.04 C ATOM 877 O LYS A 58 -7.692 13.343 -2.625 1.00 31.01 O ATOM 878 CB LYS A 58 -7.059 13.762 -5.666 1.00 61.41 C ATOM 879 CG LYS A 58 -7.528 14.620 -6.828 1.00 61.44 C ATOM 880 CD LYS A 58 -8.810 15.363 -6.491 1.00 65.12 C ATOM 881 CE LYS A 58 -9.930 14.403 -6.122 1.00 20.13 C ATOM 882 NZ LYS A 58 -11.221 15.113 -5.909 1.00 13.33 N ATOM 0 H LYS A 58 -4.768 14.736 -5.269 1.00 11.41 H new ATOM 0 HA LYS A 58 -7.427 15.345 -4.259 1.00 25.11 H new ATOM 0 HB2 LYS A 58 -6.198 13.173 -5.984 1.00 61.41 H new ATOM 0 HB3 LYS A 58 -7.848 13.057 -5.404 1.00 61.41 H new ATOM 0 HG2 LYS A 58 -6.749 15.336 -7.090 1.00 61.44 H new ATOM 0 HG3 LYS A 58 -7.690 13.991 -7.703 1.00 61.44 H new ATOM 0 HD2 LYS A 58 -8.628 16.047 -5.662 1.00 65.12 H new ATOM 0 HD3 LYS A 58 -9.115 15.969 -7.344 1.00 65.12 H new ATOM 0 HE2 LYS A 58 -10.049 13.663 -6.913 1.00 20.13 H new ATOM 0 HE3 LYS A 58 -9.660 13.861 -5.216 1.00 20.13 H new ATOM 0 HZ1 LYS A 58 -11.959 14.424 -5.659 1.00 13.33 H new ATOM 0 HZ2 LYS A 58 -11.115 15.802 -5.137 1.00 13.33 H new ATOM 0 HZ3 LYS A 58 -11.492 15.610 -6.782 1.00 13.33 H new ATOM 896 N GLY A 59 -5.452 13.236 -2.808 1.00 75.12 N ATOM 897 CA GLY A 59 -5.313 12.365 -1.655 1.00 45.55 C ATOM 898 C GLY A 59 -4.163 11.388 -1.803 1.00 52.30 C ATOM 899 O GLY A 59 -3.025 11.675 -1.432 1.00 2.11 O ATOM 0 H GLY A 59 -4.575 13.482 -3.268 1.00 75.12 H new ATOM 0 HA2 GLY A 59 -5.159 12.971 -0.762 1.00 45.55 H new ATOM 0 HA3 GLY A 59 -6.240 11.811 -1.508 1.00 45.55 H new ATOM 903 N PRO A 60 -4.457 10.202 -2.356 1.00 32.05 N ATOM 904 CA PRO A 60 -3.453 9.155 -2.563 1.00 22.53 C ATOM 905 C PRO A 60 -2.448 9.522 -3.649 1.00 62.21 C ATOM 906 O PRO A 60 -2.803 9.639 -4.821 1.00 74.24 O ATOM 907 CB PRO A 60 -4.286 7.944 -2.992 1.00 2.21 C ATOM 908 CG PRO A 60 -5.521 8.526 -3.587 1.00 14.45 C ATOM 909 CD PRO A 60 -5.793 9.792 -2.821 1.00 43.01 C ATOM 0 HA PRO A 60 -2.854 8.982 -1.669 1.00 22.53 H new ATOM 0 HB2 PRO A 60 -3.749 7.330 -3.715 1.00 2.21 H new ATOM 0 HB3 PRO A 60 -4.520 7.303 -2.142 1.00 2.21 H new ATOM 0 HG2 PRO A 60 -5.382 8.734 -4.648 1.00 14.45 H new ATOM 0 HG3 PRO A 60 -6.358 7.833 -3.505 1.00 14.45 H new ATOM 0 HD2 PRO A 60 -6.250 10.554 -3.453 1.00 43.01 H new ATOM 0 HD3 PRO A 60 -6.473 9.619 -1.987 1.00 43.01 H new ATOM 917 N GLN A 61 -1.192 9.702 -3.251 1.00 74.42 N ATOM 918 CA GLN A 61 -0.137 10.056 -4.192 1.00 64.23 C ATOM 919 C GLN A 61 0.985 9.023 -4.166 1.00 3.12 C ATOM 920 O GLN A 61 1.165 8.313 -3.177 1.00 60.11 O ATOM 921 CB GLN A 61 0.422 11.442 -3.866 1.00 63.13 C ATOM 922 CG GLN A 61 1.910 11.580 -4.149 1.00 14.04 C ATOM 923 CD GLN A 61 2.413 12.996 -3.946 1.00 61.44 C ATOM 924 OE1 GLN A 61 3.321 13.236 -3.150 1.00 15.15 O ATOM 925 NE2 GLN A 61 1.825 13.942 -4.669 1.00 4.11 N ATOM 0 H GLN A 61 -0.881 9.608 -2.284 1.00 74.42 H new ATOM 0 HA GLN A 61 -0.568 10.072 -5.193 1.00 64.23 H new ATOM 0 HB2 GLN A 61 -0.120 12.189 -4.446 1.00 63.13 H new ATOM 0 HB3 GLN A 61 0.239 11.660 -2.814 1.00 63.13 H new ATOM 0 HG2 GLN A 61 2.464 10.905 -3.497 1.00 14.04 H new ATOM 0 HG3 GLN A 61 2.111 11.270 -5.174 1.00 14.04 H new ATOM 0 HE21 GLN A 61 1.076 13.697 -5.317 1.00 4.11 H new ATOM 0 HE22 GLN A 61 2.122 14.913 -4.577 1.00 4.11 H new ATOM 934 N ALA A 62 1.737 8.945 -5.259 1.00 1.20 N ATOM 935 CA ALA A 62 2.842 8.000 -5.360 1.00 45.41 C ATOM 936 C ALA A 62 4.059 8.493 -4.584 1.00 12.43 C ATOM 937 O ALA A 62 5.140 8.666 -5.147 1.00 12.41 O ATOM 938 CB ALA A 62 3.205 7.766 -6.819 1.00 53.32 C ATOM 0 H ALA A 62 1.601 9.525 -6.087 1.00 1.20 H new ATOM 0 HA ALA A 62 2.521 7.056 -4.920 1.00 45.41 H new ATOM 0 HB1 ALA A 62 4.032 7.058 -6.879 1.00 53.32 H new ATOM 0 HB2 ALA A 62 2.342 7.362 -7.348 1.00 53.32 H new ATOM 0 HB3 ALA A 62 3.502 8.710 -7.276 1.00 53.32 H new ATOM 944 N LYS A 63 3.876 8.719 -3.287 1.00 74.21 N ATOM 945 CA LYS A 63 4.958 9.192 -2.432 1.00 33.31 C ATOM 946 C LYS A 63 6.246 8.423 -2.709 1.00 33.22 C ATOM 947 O LYS A 63 7.339 8.986 -2.663 1.00 45.21 O ATOM 948 CB LYS A 63 4.571 9.046 -0.958 1.00 43.42 C ATOM 949 CG LYS A 63 5.616 9.590 0.001 1.00 51.20 C ATOM 950 CD LYS A 63 5.985 8.567 1.062 1.00 14.34 C ATOM 951 CE LYS A 63 6.502 7.280 0.440 1.00 64.23 C ATOM 952 NZ LYS A 63 7.334 6.497 1.395 1.00 34.44 N ATOM 0 H LYS A 63 2.988 8.582 -2.805 1.00 74.21 H new ATOM 0 HA LYS A 63 5.130 10.245 -2.654 1.00 33.31 H new ATOM 0 HB2 LYS A 63 3.627 9.563 -0.786 1.00 43.42 H new ATOM 0 HB3 LYS A 63 4.401 7.992 -0.738 1.00 43.42 H new ATOM 0 HG2 LYS A 63 6.508 9.876 -0.556 1.00 51.20 H new ATOM 0 HG3 LYS A 63 5.237 10.492 0.481 1.00 51.20 H new ATOM 0 HD2 LYS A 63 6.745 8.984 1.722 1.00 14.34 H new ATOM 0 HD3 LYS A 63 5.113 8.350 1.678 1.00 14.34 H new ATOM 0 HE2 LYS A 63 5.659 6.672 0.110 1.00 64.23 H new ATOM 0 HE3 LYS A 63 7.091 7.516 -0.446 1.00 64.23 H new ATOM 0 HZ1 LYS A 63 7.108 5.486 1.305 1.00 34.44 H new ATOM 0 HZ2 LYS A 63 8.341 6.647 1.182 1.00 34.44 H new ATOM 0 HZ3 LYS A 63 7.135 6.811 2.366 1.00 34.44 H new ATOM 966 N LYS A 64 6.109 7.133 -2.998 1.00 10.15 N ATOM 967 CA LYS A 64 7.261 6.287 -3.285 1.00 31.40 C ATOM 968 C LYS A 64 7.043 5.487 -4.566 1.00 14.43 C ATOM 969 O LYS A 64 6.260 4.538 -4.591 1.00 32.31 O ATOM 970 CB LYS A 64 7.525 5.335 -2.116 1.00 73.10 C ATOM 971 CG LYS A 64 8.912 5.481 -1.514 1.00 74.41 C ATOM 972 CD LYS A 64 9.273 4.284 -0.650 1.00 11.21 C ATOM 973 CE LYS A 64 9.523 3.043 -1.493 1.00 31.03 C ATOM 974 NZ LYS A 64 10.074 1.923 -0.681 1.00 21.03 N ATOM 0 H LYS A 64 5.211 6.651 -3.040 1.00 10.15 H new ATOM 0 HA LYS A 64 8.128 6.932 -3.423 1.00 31.40 H new ATOM 0 HB2 LYS A 64 6.781 5.511 -1.340 1.00 73.10 H new ATOM 0 HB3 LYS A 64 7.392 4.308 -2.457 1.00 73.10 H new ATOM 0 HG2 LYS A 64 9.647 5.590 -2.312 1.00 74.41 H new ATOM 0 HG3 LYS A 64 8.956 6.390 -0.914 1.00 74.41 H new ATOM 0 HD2 LYS A 64 10.163 4.512 -0.064 1.00 11.21 H new ATOM 0 HD3 LYS A 64 8.467 4.088 0.057 1.00 11.21 H new ATOM 0 HE2 LYS A 64 8.590 2.728 -1.961 1.00 31.03 H new ATOM 0 HE3 LYS A 64 10.218 3.284 -2.298 1.00 31.03 H new ATOM 0 HZ1 LYS A 64 10.231 1.096 -1.292 1.00 21.03 H new ATOM 0 HZ2 LYS A 64 10.977 2.215 -0.255 1.00 21.03 H new ATOM 0 HZ3 LYS A 64 9.400 1.675 0.071 1.00 21.03 H new ATOM 988 N VAL A 65 7.741 5.877 -5.628 1.00 11.35 N ATOM 989 CA VAL A 65 7.625 5.195 -6.911 1.00 43.41 C ATOM 990 C VAL A 65 8.880 4.386 -7.218 1.00 42.14 C ATOM 991 O VAL A 65 9.996 4.814 -6.921 1.00 54.34 O ATOM 992 CB VAL A 65 7.379 6.194 -8.057 1.00 54.51 C ATOM 993 CG1 VAL A 65 8.323 5.920 -9.217 1.00 44.33 C ATOM 994 CG2 VAL A 65 5.929 6.134 -8.514 1.00 32.54 C ATOM 0 H VAL A 65 8.393 6.662 -5.625 1.00 11.35 H new ATOM 0 HA VAL A 65 6.771 4.522 -6.836 1.00 43.41 H new ATOM 0 HB VAL A 65 7.579 7.200 -7.687 1.00 54.51 H new ATOM 0 HG11 VAL A 65 8.134 6.636 -10.017 1.00 44.33 H new ATOM 0 HG12 VAL A 65 9.354 6.019 -8.878 1.00 44.33 H new ATOM 0 HG13 VAL A 65 8.158 4.909 -9.589 1.00 44.33 H new ATOM 0 HG21 VAL A 65 5.773 6.846 -9.324 1.00 32.54 H new ATOM 0 HG22 VAL A 65 5.700 5.128 -8.866 1.00 32.54 H new ATOM 0 HG23 VAL A 65 5.274 6.384 -7.680 1.00 32.54 H new ATOM 1004 N ARG A 66 8.690 3.214 -7.815 1.00 42.15 N ATOM 1005 CA ARG A 66 9.807 2.344 -8.163 1.00 20.32 C ATOM 1006 C ARG A 66 9.697 1.869 -9.609 1.00 32.53 C ATOM 1007 O ARG A 66 8.602 1.598 -10.102 1.00 13.12 O ATOM 1008 CB ARG A 66 9.855 1.139 -7.221 1.00 55.01 C ATOM 1009 CG ARG A 66 10.067 1.513 -5.763 1.00 51.54 C ATOM 1010 CD ARG A 66 10.890 0.464 -5.033 1.00 3.21 C ATOM 1011 NE ARG A 66 12.325 0.679 -5.202 1.00 11.34 N ATOM 1012 CZ ARG A 66 13.253 0.006 -4.531 1.00 72.42 C ATOM 1013 NH1 ARG A 66 12.898 -0.922 -3.652 1.00 43.52 N ATOM 1014 NH2 ARG A 66 14.539 0.258 -4.740 1.00 14.31 N ATOM 0 H ARG A 66 7.773 2.845 -8.068 1.00 42.15 H new ATOM 0 HA ARG A 66 10.728 2.917 -8.056 1.00 20.32 H new ATOM 0 HB2 ARG A 66 8.924 0.580 -7.312 1.00 55.01 H new ATOM 0 HB3 ARG A 66 10.658 0.473 -7.537 1.00 55.01 H new ATOM 0 HG2 ARG A 66 10.570 2.478 -5.703 1.00 51.54 H new ATOM 0 HG3 ARG A 66 9.101 1.626 -5.271 1.00 51.54 H new ATOM 0 HD2 ARG A 66 10.643 0.484 -3.972 1.00 3.21 H new ATOM 0 HD3 ARG A 66 10.626 -0.526 -5.403 1.00 3.21 H new ATOM 0 HE ARG A 66 12.631 1.385 -5.872 1.00 11.34 H new ATOM 0 HH11 ARG A 66 11.911 -1.120 -3.490 1.00 43.52 H new ATOM 0 HH12 ARG A 66 13.612 -1.437 -3.138 1.00 43.52 H new ATOM 0 HH21 ARG A 66 14.816 0.969 -5.417 1.00 14.31 H new ATOM 0 HH22 ARG A 66 15.251 -0.260 -4.224 1.00 14.31 H new ATOM 1028 N ARG A 67 10.838 1.770 -10.282 1.00 62.13 N ATOM 1029 CA ARG A 67 10.870 1.329 -11.672 1.00 13.43 C ATOM 1030 C ARG A 67 10.751 -0.189 -11.763 1.00 65.24 C ATOM 1031 O ARG A 67 11.433 -0.919 -11.043 1.00 34.15 O ATOM 1032 CB ARG A 67 12.162 1.793 -12.347 1.00 31.22 C ATOM 1033 CG ARG A 67 12.383 1.184 -13.722 1.00 54.51 C ATOM 1034 CD ARG A 67 11.370 1.704 -14.730 1.00 54.22 C ATOM 1035 NE ARG A 67 12.010 2.419 -15.831 1.00 62.31 N ATOM 1036 CZ ARG A 67 12.778 1.830 -16.741 1.00 70.03 C ATOM 1037 NH1 ARG A 67 12.999 0.524 -16.682 1.00 41.04 N ATOM 1038 NH2 ARG A 67 13.326 2.548 -17.713 1.00 71.15 N ATOM 0 H ARG A 67 11.753 1.989 -9.888 1.00 62.13 H new ATOM 0 HA ARG A 67 10.019 1.774 -12.188 1.00 13.43 H new ATOM 0 HB2 ARG A 67 12.144 2.879 -12.438 1.00 31.22 H new ATOM 0 HB3 ARG A 67 13.007 1.541 -11.707 1.00 31.22 H new ATOM 0 HG2 ARG A 67 13.391 1.415 -14.066 1.00 54.51 H new ATOM 0 HG3 ARG A 67 12.309 0.098 -13.657 1.00 54.51 H new ATOM 0 HD2 ARG A 67 10.793 0.869 -15.127 1.00 54.22 H new ATOM 0 HD3 ARG A 67 10.666 2.368 -14.227 1.00 54.22 H new ATOM 0 HE ARG A 67 11.859 3.425 -15.905 1.00 62.31 H new ATOM 0 HH11 ARG A 67 12.579 -0.031 -15.937 1.00 41.04 H new ATOM 0 HH12 ARG A 67 13.589 0.074 -17.382 1.00 41.04 H new ATOM 0 HH21 ARG A 67 13.158 3.553 -17.762 1.00 71.15 H new ATOM 0 HH22 ARG A 67 13.916 2.095 -18.411 1.00 71.15 H new ATOM 1052 N ILE A 68 9.883 -0.657 -12.653 1.00 70.14 N ATOM 1053 CA ILE A 68 9.676 -2.088 -12.839 1.00 64.02 C ATOM 1054 C ILE A 68 9.512 -2.433 -14.316 1.00 11.45 C ATOM 1055 O ILE A 68 8.486 -2.129 -14.924 1.00 73.43 O ATOM 1056 CB ILE A 68 8.439 -2.583 -12.067 1.00 63.21 C ATOM 1057 CG1 ILE A 68 8.422 -1.992 -10.656 1.00 33.52 C ATOM 1058 CG2 ILE A 68 8.423 -4.103 -12.011 1.00 63.42 C ATOM 1059 CD1 ILE A 68 9.466 -2.589 -9.738 1.00 51.11 C ATOM 0 H ILE A 68 9.311 -0.066 -13.257 1.00 70.14 H new ATOM 0 HA ILE A 68 10.562 -2.588 -12.448 1.00 64.02 H new ATOM 0 HB ILE A 68 7.544 -2.249 -12.591 1.00 63.21 H new ATOM 0 HG12 ILE A 68 8.579 -0.915 -10.720 1.00 33.52 H new ATOM 0 HG13 ILE A 68 7.435 -2.145 -10.219 1.00 33.52 H new ATOM 0 HG21 ILE A 68 7.543 -4.438 -11.462 1.00 63.42 H new ATOM 0 HG22 ILE A 68 8.393 -4.504 -13.024 1.00 63.42 H new ATOM 0 HG23 ILE A 68 9.322 -4.458 -11.507 1.00 63.42 H new ATOM 0 HD11 ILE A 68 9.396 -2.123 -8.755 1.00 51.11 H new ATOM 0 HD12 ILE A 68 9.297 -3.662 -9.644 1.00 51.11 H new ATOM 0 HD13 ILE A 68 10.459 -2.413 -10.153 1.00 51.11 H new