USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=7 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= -0.461 K(o=-0.46,f=-1.9) USER MOD Set 1.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= -0.171 (180deg=-0.749) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -1.4 F(o=-2.7,f=-1.4) USER MOD Single : A 29 HIS : no HD1:sc= -0.465 K(o=-0.46,f=-1.9) USER MOD Single : A 31 THR OG1 : rot 67:sc= -0.135 USER MOD Single : A 42 ASN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.628 K(o=-0.63,f=-1.3) USER MOD Single : A 58 LYS NZ :NH3+ 168:sc=-0.000456 (180deg=-0.0798) USER MOD Single : A 61 GLN : amide:sc= -5.26! C(o=-5.3!,f=-10!) USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= -0.287 (180deg=-0.408) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 1.202 0.028 -3.830 1.00 72.00 N ATOM 19 CA LYS A 2 0.540 -0.643 -4.943 1.00 24.23 C ATOM 20 C LYS A 2 1.442 -0.676 -6.172 1.00 45.12 C ATOM 21 O LYS A 2 2.315 0.177 -6.338 1.00 72.01 O ATOM 22 CB LYS A 2 -0.775 0.061 -5.281 1.00 13.51 C ATOM 23 CG LYS A 2 -1.802 0.002 -4.163 1.00 72.44 C ATOM 24 CD LYS A 2 -2.253 -1.425 -3.896 1.00 40.31 C ATOM 25 CE LYS A 2 -3.660 -1.466 -3.321 1.00 13.24 C ATOM 26 NZ LYS A 2 -4.050 -2.842 -2.906 1.00 2.04 N ATOM 0 HA LYS A 2 0.328 -1.669 -4.642 1.00 24.23 H new ATOM 0 HB2 LYS A 2 -0.568 1.105 -5.518 1.00 13.51 H new ATOM 0 HB3 LYS A 2 -1.200 -0.391 -6.177 1.00 13.51 H new ATOM 0 HG2 LYS A 2 -1.376 0.426 -3.254 1.00 72.44 H new ATOM 0 HG3 LYS A 2 -2.664 0.614 -4.427 1.00 72.44 H new ATOM 0 HD2 LYS A 2 -2.221 -1.997 -4.823 1.00 40.31 H new ATOM 0 HD3 LYS A 2 -1.561 -1.903 -3.202 1.00 40.31 H new ATOM 0 HE2 LYS A 2 -3.721 -0.797 -2.463 1.00 13.24 H new ATOM 0 HE3 LYS A 2 -4.367 -1.097 -4.064 1.00 13.24 H new ATOM 0 HZ1 LYS A 2 -5.015 -2.828 -2.519 1.00 2.04 H new ATOM 0 HZ2 LYS A 2 -4.016 -3.476 -3.730 1.00 2.04 H new ATOM 0 HZ3 LYS A 2 -3.391 -3.185 -2.178 1.00 2.04 H new ATOM 40 N LYS A 3 1.226 -1.665 -7.033 1.00 41.30 N ATOM 41 CA LYS A 3 2.017 -1.808 -8.249 1.00 42.45 C ATOM 42 C LYS A 3 1.116 -1.921 -9.475 1.00 34.14 C ATOM 43 O LYS A 3 0.137 -2.666 -9.470 1.00 72.30 O ATOM 44 CB LYS A 3 2.921 -3.038 -8.153 1.00 25.43 C ATOM 45 CG LYS A 3 3.627 -3.171 -6.814 1.00 61.02 C ATOM 46 CD LYS A 3 4.927 -3.948 -6.944 1.00 12.55 C ATOM 47 CE LYS A 3 4.673 -5.442 -7.072 1.00 11.31 C ATOM 48 NZ LYS A 3 3.942 -5.984 -5.893 1.00 5.52 N ATOM 0 H LYS A 3 0.509 -2.380 -6.911 1.00 41.30 H new ATOM 0 HA LYS A 3 2.636 -0.917 -8.356 1.00 42.45 H new ATOM 0 HB2 LYS A 3 2.324 -3.932 -8.330 1.00 25.43 H new ATOM 0 HB3 LYS A 3 3.668 -2.992 -8.945 1.00 25.43 H new ATOM 0 HG2 LYS A 3 3.833 -2.180 -6.410 1.00 61.02 H new ATOM 0 HG3 LYS A 3 2.971 -3.674 -6.104 1.00 61.02 H new ATOM 0 HD2 LYS A 3 5.477 -3.595 -7.816 1.00 12.55 H new ATOM 0 HD3 LYS A 3 5.554 -3.758 -6.073 1.00 12.55 H new ATOM 0 HE2 LYS A 3 4.097 -5.636 -7.977 1.00 11.31 H new ATOM 0 HE3 LYS A 3 5.624 -5.964 -7.181 1.00 11.31 H new ATOM 0 HZ1 LYS A 3 4.121 -7.005 -5.813 1.00 5.52 H new ATOM 0 HZ2 LYS A 3 4.272 -5.506 -5.030 1.00 5.52 H new ATOM 0 HZ3 LYS A 3 2.922 -5.819 -6.011 1.00 5.52 H new ATOM 62 N GLY A 4 1.454 -1.178 -10.524 1.00 13.42 N ATOM 63 CA GLY A 4 0.665 -1.211 -11.742 1.00 1.24 C ATOM 64 C GLY A 4 1.355 -0.515 -12.898 1.00 61.44 C ATOM 65 O GLY A 4 2.388 0.130 -12.718 1.00 41.42 O ATOM 0 H GLY A 4 2.260 -0.554 -10.552 1.00 13.42 H new ATOM 0 HA2 GLY A 4 0.464 -2.247 -12.013 1.00 1.24 H new ATOM 0 HA3 GLY A 4 -0.299 -0.737 -11.560 1.00 1.24 H new ATOM 69 N THR A 5 0.785 -0.648 -14.092 1.00 14.11 N ATOM 70 CA THR A 5 1.353 -0.030 -15.283 1.00 54.23 C ATOM 71 C THR A 5 0.924 1.428 -15.404 1.00 74.01 C ATOM 72 O THR A 5 -0.188 1.792 -15.020 1.00 2.50 O ATOM 73 CB THR A 5 0.935 -0.783 -16.560 1.00 64.43 C ATOM 74 OG1 THR A 5 -0.492 -0.874 -16.631 1.00 61.33 O ATOM 75 CG2 THR A 5 1.540 -2.179 -16.587 1.00 35.33 C ATOM 0 H THR A 5 -0.070 -1.179 -14.259 1.00 14.11 H new ATOM 0 HA THR A 5 2.437 -0.080 -15.178 1.00 54.23 H new ATOM 0 HB THR A 5 1.306 -0.227 -17.421 1.00 64.43 H new ATOM 0 HG1 THR A 5 -0.749 -1.353 -17.447 1.00 61.33 H new ATOM 0 HG21 THR A 5 1.231 -2.692 -17.498 1.00 35.33 H new ATOM 0 HG22 THR A 5 2.627 -2.105 -16.563 1.00 35.33 H new ATOM 0 HG23 THR A 5 1.196 -2.742 -15.719 1.00 35.33 H new ATOM 83 N VAL A 6 1.812 2.259 -15.941 1.00 74.20 N ATOM 84 CA VAL A 6 1.524 3.678 -16.114 1.00 73.43 C ATOM 85 C VAL A 6 0.837 3.940 -17.450 1.00 22.01 C ATOM 86 O VAL A 6 1.132 3.287 -18.451 1.00 43.44 O ATOM 87 CB VAL A 6 2.808 4.525 -16.034 1.00 73.43 C ATOM 88 CG1 VAL A 6 3.379 4.761 -17.424 1.00 63.50 C ATOM 89 CG2 VAL A 6 2.531 5.845 -15.331 1.00 45.02 C ATOM 0 H VAL A 6 2.737 1.974 -16.264 1.00 74.20 H new ATOM 0 HA VAL A 6 0.856 3.967 -15.303 1.00 73.43 H new ATOM 0 HB VAL A 6 3.549 3.978 -15.451 1.00 73.43 H new ATOM 0 HG11 VAL A 6 4.286 5.361 -17.348 1.00 63.50 H new ATOM 0 HG12 VAL A 6 3.616 3.803 -17.888 1.00 63.50 H new ATOM 0 HG13 VAL A 6 2.645 5.288 -18.034 1.00 63.50 H new ATOM 0 HG21 VAL A 6 3.449 6.431 -15.283 1.00 45.02 H new ATOM 0 HG22 VAL A 6 1.774 6.400 -15.885 1.00 45.02 H new ATOM 0 HG23 VAL A 6 2.171 5.651 -14.321 1.00 45.02 H new ATOM 99 N LYS A 7 -0.081 4.901 -17.458 1.00 62.54 N ATOM 100 CA LYS A 7 -0.810 5.252 -18.671 1.00 43.32 C ATOM 101 C LYS A 7 -0.205 6.488 -19.330 1.00 70.24 C ATOM 102 O LYS A 7 -0.268 6.646 -20.550 1.00 32.25 O ATOM 103 CB LYS A 7 -2.285 5.503 -18.350 1.00 3.02 C ATOM 104 CG LYS A 7 -3.223 5.159 -19.493 1.00 54.13 C ATOM 105 CD LYS A 7 -3.924 6.396 -20.031 1.00 65.21 C ATOM 106 CE LYS A 7 -5.004 6.883 -19.078 1.00 54.13 C ATOM 107 NZ LYS A 7 -6.337 6.307 -19.410 1.00 21.23 N ATOM 0 H LYS A 7 -0.338 5.451 -16.638 1.00 62.54 H new ATOM 0 HA LYS A 7 -0.733 4.416 -19.366 1.00 43.32 H new ATOM 0 HB2 LYS A 7 -2.562 4.916 -17.474 1.00 3.02 H new ATOM 0 HB3 LYS A 7 -2.417 6.552 -18.086 1.00 3.02 H new ATOM 0 HG2 LYS A 7 -2.661 4.681 -20.295 1.00 54.13 H new ATOM 0 HG3 LYS A 7 -3.966 4.438 -19.151 1.00 54.13 H new ATOM 0 HD2 LYS A 7 -3.193 7.189 -20.191 1.00 65.21 H new ATOM 0 HD3 LYS A 7 -4.368 6.171 -21.001 1.00 65.21 H new ATOM 0 HE2 LYS A 7 -4.736 6.613 -18.057 1.00 54.13 H new ATOM 0 HE3 LYS A 7 -5.059 7.971 -19.116 1.00 54.13 H new ATOM 0 HZ1 LYS A 7 -7.046 6.663 -18.738 1.00 21.23 H new ATOM 0 HZ2 LYS A 7 -6.605 6.585 -20.376 1.00 21.23 H new ATOM 0 HZ3 LYS A 7 -6.292 5.270 -19.349 1.00 21.23 H new ATOM 121 N TRP A 8 0.381 7.359 -18.517 1.00 42.14 N ATOM 122 CA TRP A 8 0.999 8.580 -19.023 1.00 33.01 C ATOM 123 C TRP A 8 1.749 9.310 -17.914 1.00 65.54 C ATOM 124 O TRP A 8 1.273 9.398 -16.783 1.00 13.33 O ATOM 125 CB TRP A 8 -0.063 9.500 -19.628 1.00 2.00 C ATOM 126 CG TRP A 8 -0.683 10.429 -18.629 1.00 10.13 C ATOM 127 CD1 TRP A 8 -0.161 11.604 -18.168 1.00 30.13 C ATOM 128 CD2 TRP A 8 -1.941 10.259 -17.966 1.00 42.31 C ATOM 129 NE1 TRP A 8 -1.019 12.175 -17.258 1.00 64.44 N ATOM 130 CE2 TRP A 8 -2.118 11.370 -17.118 1.00 31.21 C ATOM 131 CE3 TRP A 8 -2.935 9.279 -18.008 1.00 74.53 C ATOM 132 CZ2 TRP A 8 -3.249 11.523 -16.320 1.00 5.43 C ATOM 133 CZ3 TRP A 8 -4.057 9.432 -17.215 1.00 45.33 C ATOM 134 CH2 TRP A 8 -4.206 10.548 -16.381 1.00 33.12 C ATOM 0 H TRP A 8 0.442 7.243 -17.505 1.00 42.14 H new ATOM 0 HA TRP A 8 1.714 8.302 -19.798 1.00 33.01 H new ATOM 0 HB2 TRP A 8 0.388 10.087 -20.428 1.00 2.00 H new ATOM 0 HB3 TRP A 8 -0.845 8.891 -20.081 1.00 2.00 H new ATOM 0 HD1 TRP A 8 0.786 12.023 -18.473 1.00 30.13 H new ATOM 0 HE1 TRP A 8 -0.862 13.055 -16.767 1.00 64.44 H new ATOM 0 HE3 TRP A 8 -2.829 8.416 -18.649 1.00 74.53 H new ATOM 0 HZ2 TRP A 8 -3.366 12.382 -15.675 1.00 5.43 H new ATOM 0 HZ3 TRP A 8 -4.831 8.679 -17.239 1.00 45.33 H new ATOM 0 HH2 TRP A 8 -5.095 10.640 -15.774 1.00 33.12 H new ATOM 145 N PHE A 9 2.926 9.831 -18.246 1.00 70.22 N ATOM 146 CA PHE A 9 3.743 10.552 -17.278 1.00 10.44 C ATOM 147 C PHE A 9 4.405 11.767 -17.922 1.00 64.41 C ATOM 148 O PHE A 9 5.440 11.648 -18.578 1.00 35.44 O ATOM 149 CB PHE A 9 4.810 9.627 -16.689 1.00 43.41 C ATOM 150 CG PHE A 9 5.731 10.314 -15.722 1.00 4.13 C ATOM 151 CD1 PHE A 9 6.893 10.926 -16.166 1.00 33.13 C ATOM 152 CD2 PHE A 9 5.436 10.348 -14.369 1.00 12.45 C ATOM 153 CE1 PHE A 9 7.742 11.558 -15.277 1.00 63.24 C ATOM 154 CE2 PHE A 9 6.282 10.979 -13.475 1.00 55.25 C ATOM 155 CZ PHE A 9 7.436 11.586 -13.931 1.00 32.41 C ATOM 0 H PHE A 9 3.335 9.767 -19.178 1.00 70.22 H new ATOM 0 HA PHE A 9 3.091 10.899 -16.476 1.00 10.44 H new ATOM 0 HB2 PHE A 9 4.319 8.796 -16.183 1.00 43.41 H new ATOM 0 HB3 PHE A 9 5.400 9.202 -17.501 1.00 43.41 H new ATOM 0 HD1 PHE A 9 7.137 10.909 -17.218 1.00 33.13 H new ATOM 0 HD2 PHE A 9 4.534 9.876 -14.008 1.00 12.45 H new ATOM 0 HE1 PHE A 9 8.645 12.030 -15.635 1.00 63.24 H new ATOM 0 HE2 PHE A 9 6.041 10.997 -12.422 1.00 55.25 H new ATOM 0 HZ PHE A 9 8.098 12.082 -13.236 1.00 32.41 H new ATOM 165 N ASN A 10 3.800 12.934 -17.731 1.00 4.44 N ATOM 166 CA ASN A 10 4.330 14.171 -18.294 1.00 2.03 C ATOM 167 C ASN A 10 5.682 14.515 -17.676 1.00 21.20 C ATOM 168 O ASN A 10 5.758 14.961 -16.532 1.00 33.24 O ATOM 169 CB ASN A 10 3.347 15.321 -18.068 1.00 54.11 C ATOM 170 CG ASN A 10 2.140 15.238 -18.983 1.00 32.32 C ATOM 171 OD1 ASN A 10 1.468 14.208 -19.050 1.00 13.43 O ATOM 172 ND2 ASN A 10 1.860 16.324 -19.693 1.00 50.13 N ATOM 0 H ASN A 10 2.943 13.050 -17.191 1.00 4.44 H new ATOM 0 HA ASN A 10 4.467 14.023 -19.365 1.00 2.03 H new ATOM 0 HB2 ASN A 10 3.014 15.312 -17.030 1.00 54.11 H new ATOM 0 HB3 ASN A 10 3.858 16.270 -18.231 1.00 54.11 H new ATOM 0 HD21 ASN A 10 1.060 16.327 -20.326 1.00 50.13 H new ATOM 0 HD22 ASN A 10 2.445 17.155 -19.606 1.00 50.13 H new ATOM 179 N ALA A 11 6.747 14.304 -18.442 1.00 44.33 N ATOM 180 CA ALA A 11 8.096 14.594 -17.972 1.00 2.12 C ATOM 181 C ALA A 11 8.401 16.085 -18.064 1.00 42.43 C ATOM 182 O ALA A 11 9.177 16.619 -17.272 1.00 54.30 O ATOM 183 CB ALA A 11 9.116 13.794 -18.768 1.00 43.35 C ATOM 0 H ALA A 11 6.702 13.933 -19.391 1.00 44.33 H new ATOM 0 HA ALA A 11 8.159 14.301 -16.924 1.00 2.12 H new ATOM 0 HB1 ALA A 11 10.119 14.021 -18.406 1.00 43.35 H new ATOM 0 HB2 ALA A 11 8.918 12.729 -18.646 1.00 43.35 H new ATOM 0 HB3 ALA A 11 9.043 14.058 -19.823 1.00 43.35 H new ATOM 189 N GLU A 12 7.787 16.751 -19.037 1.00 52.31 N ATOM 190 CA GLU A 12 7.995 18.181 -19.233 1.00 1.11 C ATOM 191 C GLU A 12 7.326 18.986 -18.122 1.00 61.41 C ATOM 192 O GLU A 12 7.853 20.003 -17.673 1.00 2.53 O ATOM 193 CB GLU A 12 7.448 18.617 -20.594 1.00 1.22 C ATOM 194 CG GLU A 12 7.455 20.123 -20.798 1.00 72.24 C ATOM 195 CD GLU A 12 7.633 20.513 -22.253 1.00 14.01 C ATOM 196 OE1 GLU A 12 6.619 20.571 -22.980 1.00 45.33 O ATOM 197 OE2 GLU A 12 8.786 20.761 -22.663 1.00 70.53 O ATOM 0 H GLU A 12 7.142 16.323 -19.701 1.00 52.31 H new ATOM 0 HA GLU A 12 9.067 18.373 -19.202 1.00 1.11 H new ATOM 0 HB2 GLU A 12 8.040 18.149 -21.381 1.00 1.22 H new ATOM 0 HB3 GLU A 12 6.428 18.249 -20.701 1.00 1.22 H new ATOM 0 HG2 GLU A 12 6.520 20.541 -20.425 1.00 72.24 H new ATOM 0 HG3 GLU A 12 8.258 20.562 -20.207 1.00 72.24 H new ATOM 204 N LYS A 13 6.161 18.522 -17.684 1.00 33.14 N ATOM 205 CA LYS A 13 5.418 19.196 -16.625 1.00 71.32 C ATOM 206 C LYS A 13 5.920 18.767 -15.250 1.00 44.42 C ATOM 207 O LYS A 13 6.041 19.586 -14.340 1.00 42.10 O ATOM 208 CB LYS A 13 3.923 18.893 -16.751 1.00 20.13 C ATOM 209 CG LYS A 13 3.335 19.278 -18.097 1.00 64.14 C ATOM 210 CD LYS A 13 2.834 20.712 -18.097 1.00 40.34 C ATOM 211 CE LYS A 13 1.609 20.875 -17.210 1.00 64.31 C ATOM 212 NZ LYS A 13 0.975 22.211 -17.380 1.00 12.23 N ATOM 0 H LYS A 13 5.710 17.682 -18.046 1.00 33.14 H new ATOM 0 HA LYS A 13 5.576 20.269 -16.731 1.00 71.32 H new ATOM 0 HB2 LYS A 13 3.762 17.828 -16.585 1.00 20.13 H new ATOM 0 HB3 LYS A 13 3.386 19.423 -15.964 1.00 20.13 H new ATOM 0 HG2 LYS A 13 4.090 19.156 -18.873 1.00 64.14 H new ATOM 0 HG3 LYS A 13 2.514 18.605 -18.342 1.00 64.14 H new ATOM 0 HD2 LYS A 13 3.626 21.375 -17.750 1.00 40.34 H new ATOM 0 HD3 LYS A 13 2.589 21.013 -19.116 1.00 40.34 H new ATOM 0 HE2 LYS A 13 0.884 20.096 -17.446 1.00 64.31 H new ATOM 0 HE3 LYS A 13 1.895 20.739 -16.167 1.00 64.31 H new ATOM 0 HZ1 LYS A 13 0.144 22.283 -16.759 1.00 12.23 H new ATOM 0 HZ2 LYS A 13 1.659 22.954 -17.131 1.00 12.23 H new ATOM 0 HZ3 LYS A 13 0.679 22.331 -18.370 1.00 12.23 H new ATOM 226 N GLY A 14 6.213 17.478 -15.107 1.00 44.32 N ATOM 227 CA GLY A 14 6.701 16.964 -13.841 1.00 11.55 C ATOM 228 C GLY A 14 5.620 16.256 -13.048 1.00 4.54 C ATOM 229 O GLY A 14 5.620 16.292 -11.817 1.00 14.12 O ATOM 0 H GLY A 14 6.121 16.781 -15.846 1.00 44.32 H new ATOM 0 HA2 GLY A 14 7.524 16.273 -14.026 1.00 11.55 H new ATOM 0 HA3 GLY A 14 7.102 17.786 -13.249 1.00 11.55 H new ATOM 233 N TYR A 15 4.697 15.613 -13.753 1.00 20.20 N ATOM 234 CA TYR A 15 3.603 14.897 -13.107 1.00 62.12 C ATOM 235 C TYR A 15 3.155 13.709 -13.953 1.00 51.13 C ATOM 236 O TYR A 15 3.576 13.554 -15.099 1.00 11.12 O ATOM 237 CB TYR A 15 2.423 15.839 -12.864 1.00 73.40 C ATOM 238 CG TYR A 15 1.605 16.118 -14.105 1.00 63.10 C ATOM 239 CD1 TYR A 15 0.546 15.293 -14.463 1.00 14.33 C ATOM 240 CD2 TYR A 15 1.893 17.205 -14.920 1.00 41.34 C ATOM 241 CE1 TYR A 15 -0.204 15.544 -15.596 1.00 4.10 C ATOM 242 CE2 TYR A 15 1.148 17.465 -16.055 1.00 24.44 C ATOM 243 CZ TYR A 15 0.101 16.631 -16.388 1.00 43.13 C ATOM 244 OH TYR A 15 -0.642 16.885 -17.518 1.00 40.12 O ATOM 0 H TYR A 15 4.684 15.573 -14.772 1.00 20.20 H new ATOM 0 HA TYR A 15 3.963 14.522 -12.149 1.00 62.12 H new ATOM 0 HB2 TYR A 15 1.775 15.407 -12.102 1.00 73.40 H new ATOM 0 HB3 TYR A 15 2.798 16.782 -12.466 1.00 73.40 H new ATOM 0 HD1 TYR A 15 0.305 14.441 -13.845 1.00 14.33 H new ATOM 0 HD2 TYR A 15 2.713 17.859 -14.663 1.00 41.34 H new ATOM 0 HE1 TYR A 15 -1.024 14.893 -15.860 1.00 4.10 H new ATOM 0 HE2 TYR A 15 1.384 18.316 -16.677 1.00 24.44 H new ATOM 0 HH TYR A 15 -0.297 17.687 -17.963 1.00 40.12 H new ATOM 254 N GLY A 16 2.296 12.872 -13.379 1.00 0.21 N ATOM 255 CA GLY A 16 1.803 11.709 -14.093 1.00 43.02 C ATOM 256 C GLY A 16 0.746 10.954 -13.312 1.00 62.23 C ATOM 257 O GLY A 16 0.411 11.326 -12.187 1.00 61.54 O ATOM 0 H GLY A 16 1.933 12.979 -12.432 1.00 0.21 H new ATOM 0 HA2 GLY A 16 1.387 12.024 -15.050 1.00 43.02 H new ATOM 0 HA3 GLY A 16 2.636 11.040 -14.311 1.00 43.02 H new ATOM 261 N PHE A 17 0.218 9.891 -13.910 1.00 12.01 N ATOM 262 CA PHE A 17 -0.810 9.083 -13.264 1.00 20.10 C ATOM 263 C PHE A 17 -0.622 7.604 -13.587 1.00 63.42 C ATOM 264 O PHE A 17 -0.561 7.215 -14.754 1.00 50.32 O ATOM 265 CB PHE A 17 -2.201 9.540 -13.707 1.00 14.22 C ATOM 266 CG PHE A 17 -2.699 10.748 -12.966 1.00 35.13 C ATOM 267 CD1 PHE A 17 -2.192 12.007 -13.245 1.00 23.53 C ATOM 268 CD2 PHE A 17 -3.675 10.625 -11.990 1.00 32.53 C ATOM 269 CE1 PHE A 17 -2.648 13.120 -12.565 1.00 11.12 C ATOM 270 CE2 PHE A 17 -4.136 11.734 -11.307 1.00 3.41 C ATOM 271 CZ PHE A 17 -3.621 12.984 -11.594 1.00 23.51 C ATOM 0 H PHE A 17 0.485 9.569 -14.840 1.00 12.01 H new ATOM 0 HA PHE A 17 -0.717 9.216 -12.186 1.00 20.10 H new ATOM 0 HB2 PHE A 17 -2.179 9.762 -14.774 1.00 14.22 H new ATOM 0 HB3 PHE A 17 -2.906 8.721 -13.566 1.00 14.22 H new ATOM 0 HD1 PHE A 17 -1.431 12.120 -14.003 1.00 23.53 H new ATOM 0 HD2 PHE A 17 -4.080 9.651 -11.760 1.00 32.53 H new ATOM 0 HE1 PHE A 17 -2.244 14.095 -12.792 1.00 11.12 H new ATOM 0 HE2 PHE A 17 -4.898 11.624 -10.550 1.00 3.41 H new ATOM 0 HZ PHE A 17 -3.978 13.852 -11.060 1.00 23.51 H new ATOM 281 N ILE A 18 -0.529 6.784 -12.546 1.00 33.33 N ATOM 282 CA ILE A 18 -0.348 5.348 -12.718 1.00 74.32 C ATOM 283 C ILE A 18 -1.676 4.608 -12.593 1.00 63.53 C ATOM 284 O ILE A 18 -2.581 5.052 -11.888 1.00 40.32 O ATOM 285 CB ILE A 18 0.644 4.777 -11.687 1.00 54.44 C ATOM 286 CG1 ILE A 18 1.978 5.521 -11.766 1.00 4.20 C ATOM 287 CG2 ILE A 18 0.847 3.287 -11.916 1.00 41.23 C ATOM 288 CD1 ILE A 18 2.746 5.524 -10.463 1.00 24.32 C ATOM 0 H ILE A 18 -0.576 7.090 -11.574 1.00 33.33 H new ATOM 0 HA ILE A 18 0.056 5.199 -13.719 1.00 74.32 H new ATOM 0 HB ILE A 18 0.230 4.917 -10.689 1.00 54.44 H new ATOM 0 HG12 ILE A 18 2.594 5.064 -12.541 1.00 4.20 H new ATOM 0 HG13 ILE A 18 1.793 6.551 -12.072 1.00 4.20 H new ATOM 0 HG21 ILE A 18 1.550 2.898 -11.180 1.00 41.23 H new ATOM 0 HG22 ILE A 18 -0.107 2.770 -11.815 1.00 41.23 H new ATOM 0 HG23 ILE A 18 1.243 3.124 -12.918 1.00 41.23 H new ATOM 0 HD11 ILE A 18 3.681 6.069 -10.593 1.00 24.32 H new ATOM 0 HD12 ILE A 18 2.149 6.007 -9.690 1.00 24.32 H new ATOM 0 HD13 ILE A 18 2.962 4.498 -10.166 1.00 24.32 H new ATOM 300 N GLN A 19 -1.783 3.475 -13.281 1.00 44.31 N ATOM 301 CA GLN A 19 -2.999 2.673 -13.246 1.00 34.42 C ATOM 302 C GLN A 19 -2.701 1.252 -12.779 1.00 61.31 C ATOM 303 O GLN A 19 -1.827 0.580 -13.327 1.00 34.22 O ATOM 304 CB GLN A 19 -3.655 2.641 -14.628 1.00 0.05 C ATOM 305 CG GLN A 19 -3.627 3.981 -15.345 1.00 61.10 C ATOM 306 CD GLN A 19 -4.085 5.125 -14.462 1.00 42.34 C ATOM 307 OE1 GLN A 19 -3.312 6.205 -14.445 1.00 74.23 O flip ATOM 308 NE2 GLN A 19 -5.121 5.040 -13.803 1.00 14.33 N flip ATOM 0 H GLN A 19 -1.042 3.093 -13.869 1.00 44.31 H new ATOM 0 HA GLN A 19 -3.686 3.133 -12.536 1.00 34.42 H new ATOM 0 HB2 GLN A 19 -3.149 1.898 -15.244 1.00 0.05 H new ATOM 0 HB3 GLN A 19 -4.690 2.316 -14.522 1.00 0.05 H new ATOM 0 HG2 GLN A 19 -2.614 4.180 -15.695 1.00 61.10 H new ATOM 0 HG3 GLN A 19 -4.265 3.930 -16.227 1.00 61.10 H new ATOM 0 HE21 GLN A 19 -5.685 4.191 -13.846 1.00 14.33 H new ATOM 0 HE22 GLN A 19 -5.416 5.819 -13.214 1.00 14.33 H new ATOM 385 N ASP A 25 -6.745 5.981 -9.627 1.00 11.23 N ATOM 386 CA ASP A 25 -6.299 7.337 -9.926 1.00 21.12 C ATOM 387 C ASP A 25 -5.302 7.824 -8.879 1.00 43.12 C ATOM 388 O ASP A 25 -5.689 8.317 -7.820 1.00 22.04 O ATOM 389 CB ASP A 25 -7.495 8.288 -9.990 1.00 71.11 C ATOM 390 CG ASP A 25 -8.549 7.964 -8.950 1.00 31.52 C ATOM 391 OD1 ASP A 25 -8.349 8.322 -7.771 1.00 3.42 O ATOM 392 OD2 ASP A 25 -9.574 7.350 -9.314 1.00 72.04 O ATOM 0 HA ASP A 25 -5.803 7.324 -10.896 1.00 21.12 H new ATOM 0 HB2 ASP A 25 -7.149 9.312 -9.846 1.00 71.11 H new ATOM 0 HB3 ASP A 25 -7.942 8.239 -10.983 1.00 71.11 H new ATOM 397 N VAL A 26 -4.015 7.682 -9.183 1.00 75.22 N ATOM 398 CA VAL A 26 -2.962 8.107 -8.269 1.00 52.22 C ATOM 399 C VAL A 26 -2.193 9.297 -8.832 1.00 71.25 C ATOM 400 O VAL A 26 -1.946 9.377 -10.036 1.00 31.40 O ATOM 401 CB VAL A 26 -1.974 6.962 -7.979 1.00 71.34 C ATOM 402 CG1 VAL A 26 -0.680 7.165 -8.752 1.00 62.52 C ATOM 403 CG2 VAL A 26 -1.702 6.858 -6.486 1.00 75.12 C ATOM 0 H VAL A 26 -3.677 7.276 -10.056 1.00 75.22 H new ATOM 0 HA VAL A 26 -3.450 8.400 -7.339 1.00 52.22 H new ATOM 0 HB VAL A 26 -2.423 6.025 -8.309 1.00 71.34 H new ATOM 0 HG11 VAL A 26 0.006 6.346 -8.535 1.00 62.52 H new ATOM 0 HG12 VAL A 26 -0.894 7.185 -9.821 1.00 62.52 H new ATOM 0 HG13 VAL A 26 -0.223 8.109 -8.456 1.00 62.52 H new ATOM 0 HG21 VAL A 26 -1.002 6.044 -6.300 1.00 75.12 H new ATOM 0 HG22 VAL A 26 -1.273 7.794 -6.128 1.00 75.12 H new ATOM 0 HG23 VAL A 26 -2.636 6.662 -5.959 1.00 75.12 H new ATOM 413 N PHE A 27 -1.816 10.220 -7.954 1.00 52.22 N ATOM 414 CA PHE A 27 -1.075 11.407 -8.364 1.00 2.33 C ATOM 415 C PHE A 27 0.419 11.232 -8.104 1.00 54.30 C ATOM 416 O PHE A 27 0.849 11.090 -6.959 1.00 72.54 O ATOM 417 CB PHE A 27 -1.592 12.640 -7.619 1.00 74.21 C ATOM 418 CG PHE A 27 -1.514 13.904 -8.426 1.00 2.31 C ATOM 419 CD1 PHE A 27 -0.344 14.251 -9.082 1.00 40.25 C ATOM 420 CD2 PHE A 27 -2.610 14.746 -8.528 1.00 62.20 C ATOM 421 CE1 PHE A 27 -0.269 15.415 -9.825 1.00 21.42 C ATOM 422 CE2 PHE A 27 -2.541 15.910 -9.269 1.00 43.43 C ATOM 423 CZ PHE A 27 -1.369 16.245 -9.919 1.00 61.43 C ATOM 0 H PHE A 27 -2.011 10.169 -6.954 1.00 52.22 H new ATOM 0 HA PHE A 27 -1.226 11.547 -9.434 1.00 2.33 H new ATOM 0 HB2 PHE A 27 -2.628 12.469 -7.325 1.00 74.21 H new ATOM 0 HB3 PHE A 27 -1.017 12.768 -6.702 1.00 74.21 H new ATOM 0 HD1 PHE A 27 0.519 13.605 -9.012 1.00 40.25 H new ATOM 0 HD2 PHE A 27 -3.529 14.489 -8.022 1.00 62.20 H new ATOM 0 HE1 PHE A 27 0.649 15.675 -10.331 1.00 21.42 H new ATOM 0 HE2 PHE A 27 -3.403 16.557 -9.340 1.00 43.43 H new ATOM 0 HZ PHE A 27 -1.313 17.154 -10.499 1.00 61.43 H new ATOM 433 N VAL A 28 1.205 11.244 -9.176 1.00 31.22 N ATOM 434 CA VAL A 28 2.650 11.087 -9.065 1.00 62.14 C ATOM 435 C VAL A 28 3.381 12.275 -9.681 1.00 15.33 C ATOM 436 O VAL A 28 2.976 12.796 -10.721 1.00 14.14 O ATOM 437 CB VAL A 28 3.128 9.793 -9.751 1.00 44.43 C ATOM 438 CG1 VAL A 28 2.151 8.657 -9.490 1.00 4.45 C ATOM 439 CG2 VAL A 28 3.310 10.018 -11.245 1.00 15.42 C ATOM 0 H VAL A 28 0.865 11.361 -10.131 1.00 31.22 H new ATOM 0 HA VAL A 28 2.882 11.033 -8.001 1.00 62.14 H new ATOM 0 HB VAL A 28 4.093 9.514 -9.328 1.00 44.43 H new ATOM 0 HG11 VAL A 28 2.506 7.752 -9.983 1.00 4.45 H new ATOM 0 HG12 VAL A 28 2.076 8.481 -8.417 1.00 4.45 H new ATOM 0 HG13 VAL A 28 1.170 8.923 -9.883 1.00 4.45 H new ATOM 0 HG21 VAL A 28 3.648 9.094 -11.714 1.00 15.42 H new ATOM 0 HG22 VAL A 28 2.360 10.322 -11.685 1.00 15.42 H new ATOM 0 HG23 VAL A 28 4.052 10.800 -11.407 1.00 15.42 H new ATOM 449 N HIS A 29 4.460 12.700 -9.032 1.00 1.13 N ATOM 450 CA HIS A 29 5.249 13.828 -9.516 1.00 32.52 C ATOM 451 C HIS A 29 6.681 13.398 -9.821 1.00 75.42 C ATOM 452 O HIS A 29 7.158 12.384 -9.310 1.00 53.21 O ATOM 453 CB HIS A 29 5.252 14.956 -8.484 1.00 31.53 C ATOM 454 CG HIS A 29 4.148 15.949 -8.678 1.00 72.45 C ATOM 455 ND1 HIS A 29 4.368 17.304 -8.804 1.00 0.05 N ATOM 456 CD2 HIS A 29 2.808 15.776 -8.771 1.00 44.42 C ATOM 457 CE1 HIS A 29 3.212 17.923 -8.963 1.00 72.20 C ATOM 458 NE2 HIS A 29 2.249 17.018 -8.948 1.00 5.34 N ATOM 0 H HIS A 29 4.808 12.281 -8.170 1.00 1.13 H new ATOM 0 HA HIS A 29 4.793 14.190 -10.437 1.00 32.52 H new ATOM 0 HB2 HIS A 29 5.170 14.525 -7.486 1.00 31.53 H new ATOM 0 HB3 HIS A 29 6.209 15.476 -8.529 1.00 31.53 H new ATOM 0 HD2 HIS A 29 2.278 14.837 -8.716 1.00 44.42 H new ATOM 0 HE1 HIS A 29 3.077 18.988 -9.085 1.00 72.20 H new ATOM 0 HE2 HIS A 29 1.253 17.211 -9.051 1.00 5.34 H new ATOM 466 N PHE A 30 7.361 14.174 -10.658 1.00 55.12 N ATOM 467 CA PHE A 30 8.737 13.873 -11.033 1.00 61.33 C ATOM 468 C PHE A 30 9.625 13.757 -9.797 1.00 53.44 C ATOM 469 O PHE A 30 10.676 13.116 -9.830 1.00 53.35 O ATOM 470 CB PHE A 30 9.282 14.955 -11.967 1.00 43.03 C ATOM 471 CG PHE A 30 9.654 16.226 -11.259 1.00 44.22 C ATOM 472 CD1 PHE A 30 8.676 17.050 -10.726 1.00 70.13 C ATOM 473 CD2 PHE A 30 10.983 16.598 -11.127 1.00 33.22 C ATOM 474 CE1 PHE A 30 9.015 18.220 -10.074 1.00 10.33 C ATOM 475 CE2 PHE A 30 11.328 17.767 -10.475 1.00 33.41 C ATOM 476 CZ PHE A 30 10.343 18.579 -9.949 1.00 14.42 C ATOM 0 H PHE A 30 6.981 15.016 -11.090 1.00 55.12 H new ATOM 0 HA PHE A 30 8.744 12.916 -11.555 1.00 61.33 H new ATOM 0 HB2 PHE A 30 10.159 14.568 -12.486 1.00 43.03 H new ATOM 0 HB3 PHE A 30 8.534 15.178 -12.728 1.00 43.03 H new ATOM 0 HD1 PHE A 30 7.636 16.774 -10.821 1.00 70.13 H new ATOM 0 HD2 PHE A 30 11.757 15.967 -11.538 1.00 33.22 H new ATOM 0 HE1 PHE A 30 8.243 18.853 -9.663 1.00 10.33 H new ATOM 0 HE2 PHE A 30 12.367 18.045 -10.377 1.00 33.41 H new ATOM 0 HZ PHE A 30 10.610 19.494 -9.441 1.00 14.42 H new ATOM 486 N THR A 31 9.194 14.384 -8.707 1.00 25.25 N ATOM 487 CA THR A 31 9.949 14.354 -7.460 1.00 63.22 C ATOM 488 C THR A 31 9.437 13.258 -6.533 1.00 75.21 C ATOM 489 O THR A 31 9.638 13.313 -5.320 1.00 53.33 O ATOM 490 CB THR A 31 9.877 15.706 -6.727 1.00 14.42 C ATOM 491 OG1 THR A 31 9.939 16.780 -7.672 1.00 53.20 O ATOM 492 CG2 THR A 31 11.013 15.840 -5.724 1.00 50.23 C ATOM 0 H THR A 31 8.326 14.919 -8.662 1.00 25.25 H new ATOM 0 HA THR A 31 10.986 14.147 -7.724 1.00 63.22 H new ATOM 0 HB THR A 31 8.931 15.751 -6.188 1.00 14.42 H new ATOM 0 HG1 THR A 31 9.127 16.780 -8.220 1.00 53.20 H new ATOM 0 HG21 THR A 31 10.941 16.803 -5.219 1.00 50.23 H new ATOM 0 HG22 THR A 31 10.945 15.039 -4.988 1.00 50.23 H new ATOM 0 HG23 THR A 31 11.968 15.774 -6.245 1.00 50.23 H new ATOM 500 N ALA A 32 8.774 12.262 -7.112 1.00 32.32 N ATOM 501 CA ALA A 32 8.235 11.151 -6.337 1.00 53.00 C ATOM 502 C ALA A 32 8.774 9.817 -6.842 1.00 31.13 C ATOM 503 O ALA A 32 8.527 8.770 -6.242 1.00 55.11 O ATOM 504 CB ALA A 32 6.714 11.161 -6.388 1.00 1.13 C ATOM 0 H ALA A 32 8.597 12.202 -8.115 1.00 32.32 H new ATOM 0 HA ALA A 32 8.554 11.274 -5.302 1.00 53.00 H new ATOM 0 HB1 ALA A 32 6.325 10.326 -5.805 1.00 1.13 H new ATOM 0 HB2 ALA A 32 6.342 12.098 -5.973 1.00 1.13 H new ATOM 0 HB3 ALA A 32 6.384 11.066 -7.423 1.00 1.13 H new ATOM 510 N ILE A 33 9.510 9.862 -7.947 1.00 25.43 N ATOM 511 CA ILE A 33 10.084 8.656 -8.531 1.00 24.11 C ATOM 512 C ILE A 33 11.464 8.366 -7.949 1.00 50.23 C ATOM 513 O ILE A 33 12.313 9.253 -7.870 1.00 42.12 O ATOM 514 CB ILE A 33 10.199 8.772 -10.062 1.00 43.03 C ATOM 515 CG1 ILE A 33 8.812 8.917 -10.690 1.00 75.32 C ATOM 516 CG2 ILE A 33 10.921 7.560 -10.633 1.00 10.23 C ATOM 517 CD1 ILE A 33 8.403 10.354 -10.928 1.00 34.44 C ATOM 0 H ILE A 33 9.723 10.720 -8.456 1.00 25.43 H new ATOM 0 HA ILE A 33 9.410 7.835 -8.287 1.00 24.11 H new ATOM 0 HB ILE A 33 10.780 9.663 -10.301 1.00 43.03 H new ATOM 0 HG12 ILE A 33 8.794 8.381 -11.639 1.00 75.32 H new ATOM 0 HG13 ILE A 33 8.077 8.441 -10.041 1.00 75.32 H new ATOM 0 HG21 ILE A 33 10.994 7.657 -11.716 1.00 10.23 H new ATOM 0 HG22 ILE A 33 11.922 7.498 -10.206 1.00 10.23 H new ATOM 0 HG23 ILE A 33 10.365 6.656 -10.387 1.00 10.23 H new ATOM 0 HD11 ILE A 33 7.409 10.380 -11.375 1.00 34.44 H new ATOM 0 HD12 ILE A 33 8.388 10.890 -9.979 1.00 34.44 H new ATOM 0 HD13 ILE A 33 9.116 10.829 -11.602 1.00 34.44 H new ATOM 529 N GLU A 34 11.680 7.118 -7.545 1.00 51.24 N ATOM 530 CA GLU A 34 12.957 6.712 -6.972 1.00 65.20 C ATOM 531 C GLU A 34 13.624 5.641 -7.831 1.00 55.04 C ATOM 532 O GLU A 34 13.460 4.446 -7.589 1.00 64.41 O ATOM 533 CB GLU A 34 12.759 6.188 -5.548 1.00 42.11 C ATOM 534 CG GLU A 34 11.821 7.041 -4.711 1.00 75.21 C ATOM 535 CD GLU A 34 12.401 7.388 -3.354 1.00 63.40 C ATOM 536 OE1 GLU A 34 13.230 6.603 -2.846 1.00 50.31 O ATOM 537 OE2 GLU A 34 12.027 8.442 -2.800 1.00 5.30 O ATOM 0 H GLU A 34 10.987 6.372 -7.604 1.00 51.24 H new ATOM 0 HA GLU A 34 13.607 7.587 -6.943 1.00 65.20 H new ATOM 0 HB2 GLU A 34 12.368 5.172 -5.595 1.00 42.11 H new ATOM 0 HB3 GLU A 34 13.728 6.134 -5.052 1.00 42.11 H new ATOM 0 HG2 GLU A 34 11.594 7.960 -5.250 1.00 75.21 H new ATOM 0 HG3 GLU A 34 10.879 6.511 -4.574 1.00 75.21 H new ATOM 650 N ASN A 42 7.716 5.139 -17.670 1.00 65.43 N ATOM 651 CA ASN A 42 7.564 4.906 -19.102 1.00 45.51 C ATOM 652 C ASN A 42 6.141 4.468 -19.434 1.00 24.10 C ATOM 653 O ASN A 42 5.609 3.541 -18.824 1.00 44.10 O ATOM 654 CB ASN A 42 8.561 3.846 -19.577 1.00 14.55 C ATOM 655 CG ASN A 42 9.999 4.313 -19.464 1.00 1.15 C ATOM 656 OD1 ASN A 42 10.600 4.752 -20.444 1.00 54.53 O ATOM 657 ND2 ASN A 42 10.559 4.219 -18.263 1.00 12.30 N ATOM 0 HA ASN A 42 7.767 5.843 -19.621 1.00 45.51 H new ATOM 0 HB2 ASN A 42 8.429 2.938 -18.989 1.00 14.55 H new ATOM 0 HB3 ASN A 42 8.346 3.588 -20.614 1.00 14.55 H new ATOM 0 HD21 ASN A 42 11.525 4.517 -18.126 1.00 12.30 H new ATOM 0 HD22 ASN A 42 10.023 3.849 -17.478 1.00 12.30 H new ATOM 664 N GLU A 43 5.532 5.141 -20.405 1.00 71.42 N ATOM 665 CA GLU A 43 4.171 4.820 -20.818 1.00 35.14 C ATOM 666 C GLU A 43 4.066 3.365 -21.265 1.00 62.24 C ATOM 667 O GLU A 43 4.758 2.937 -22.188 1.00 70.23 O ATOM 668 CB GLU A 43 3.726 5.747 -21.951 1.00 35.22 C ATOM 669 CG GLU A 43 2.352 5.412 -22.507 1.00 15.33 C ATOM 670 CD GLU A 43 2.027 6.190 -23.767 1.00 51.41 C ATOM 671 OE1 GLU A 43 2.972 6.659 -24.436 1.00 33.50 O ATOM 672 OE2 GLU A 43 0.827 6.331 -24.084 1.00 61.34 O ATOM 0 H GLU A 43 5.959 5.911 -20.920 1.00 71.42 H new ATOM 0 HA GLU A 43 3.515 4.966 -19.960 1.00 35.14 H new ATOM 0 HB2 GLU A 43 3.721 6.775 -21.588 1.00 35.22 H new ATOM 0 HB3 GLU A 43 4.457 5.698 -22.758 1.00 35.22 H new ATOM 0 HG2 GLU A 43 2.301 4.344 -22.720 1.00 15.33 H new ATOM 0 HG3 GLU A 43 1.597 5.622 -21.750 1.00 15.33 H new ATOM 679 N GLY A 44 3.196 2.609 -20.603 1.00 73.31 N ATOM 680 CA GLY A 44 3.017 1.210 -20.946 1.00 13.01 C ATOM 681 C GLY A 44 3.943 0.299 -20.165 1.00 71.44 C ATOM 682 O GLY A 44 4.006 -0.902 -20.426 1.00 61.31 O ATOM 0 H GLY A 44 2.612 2.940 -19.835 1.00 73.31 H new ATOM 0 HA2 GLY A 44 1.983 0.922 -20.756 1.00 13.01 H new ATOM 0 HA3 GLY A 44 3.194 1.075 -22.013 1.00 13.01 H new ATOM 686 N GLU A 45 4.664 0.871 -19.207 1.00 22.04 N ATOM 687 CA GLU A 45 5.593 0.101 -18.388 1.00 4.10 C ATOM 688 C GLU A 45 5.043 -0.095 -16.978 1.00 71.14 C ATOM 689 O GLU A 45 4.154 0.635 -16.540 1.00 13.42 O ATOM 690 CB GLU A 45 6.952 0.802 -18.324 1.00 22.33 C ATOM 691 CG GLU A 45 8.025 -0.015 -17.623 1.00 44.33 C ATOM 692 CD GLU A 45 9.413 0.252 -18.173 1.00 62.12 C ATOM 693 OE1 GLU A 45 9.579 0.209 -19.410 1.00 54.25 O ATOM 694 OE2 GLU A 45 10.333 0.503 -17.367 1.00 62.13 O ATOM 0 H GLU A 45 4.623 1.864 -18.979 1.00 22.04 H new ATOM 0 HA GLU A 45 5.718 -0.878 -18.850 1.00 4.10 H new ATOM 0 HB2 GLU A 45 7.283 1.028 -19.338 1.00 22.33 H new ATOM 0 HB3 GLU A 45 6.836 1.754 -17.807 1.00 22.33 H new ATOM 0 HG2 GLU A 45 8.011 0.212 -16.557 1.00 44.33 H new ATOM 0 HG3 GLU A 45 7.795 -1.075 -17.727 1.00 44.33 H new ATOM 701 N HIS A 46 5.577 -1.087 -16.273 1.00 64.24 N ATOM 702 CA HIS A 46 5.140 -1.380 -14.913 1.00 62.41 C ATOM 703 C HIS A 46 5.953 -0.583 -13.897 1.00 71.14 C ATOM 704 O HIS A 46 7.157 -0.388 -14.066 1.00 32.33 O ATOM 705 CB HIS A 46 5.269 -2.876 -14.625 1.00 34.51 C ATOM 706 CG HIS A 46 4.777 -3.746 -15.741 1.00 42.21 C ATOM 707 ND1 HIS A 46 3.565 -4.402 -15.706 1.00 21.41 N ATOM 708 CD2 HIS A 46 5.341 -4.064 -16.930 1.00 1.52 C ATOM 709 CE1 HIS A 46 3.406 -5.088 -16.824 1.00 14.21 C ATOM 710 NE2 HIS A 46 4.469 -4.899 -17.584 1.00 2.30 N ATOM 0 H HIS A 46 6.313 -1.701 -16.621 1.00 64.24 H new ATOM 0 HA HIS A 46 4.093 -1.089 -14.823 1.00 62.41 H new ATOM 0 HB2 HIS A 46 6.315 -3.110 -14.427 1.00 34.51 H new ATOM 0 HB3 HIS A 46 4.712 -3.112 -13.718 1.00 34.51 H new ATOM 0 HD2 HIS A 46 6.299 -3.724 -17.296 1.00 1.52 H new ATOM 0 HE1 HIS A 46 2.552 -5.700 -17.074 1.00 14.21 H new ATOM 0 HE2 HIS A 46 4.618 -5.307 -18.507 1.00 2.30 H new ATOM 718 N VAL A 47 5.286 -0.123 -12.843 1.00 64.32 N ATOM 719 CA VAL A 47 5.947 0.653 -11.800 1.00 73.33 C ATOM 720 C VAL A 47 5.151 0.615 -10.500 1.00 50.34 C ATOM 721 O VAL A 47 3.922 0.675 -10.512 1.00 40.31 O ATOM 722 CB VAL A 47 6.140 2.119 -12.229 1.00 52.41 C ATOM 723 CG1 VAL A 47 7.351 2.255 -13.140 1.00 34.43 C ATOM 724 CG2 VAL A 47 4.886 2.643 -12.914 1.00 4.33 C ATOM 0 H VAL A 47 4.289 -0.274 -12.689 1.00 64.32 H new ATOM 0 HA VAL A 47 6.924 0.199 -11.638 1.00 73.33 H new ATOM 0 HB VAL A 47 6.318 2.720 -11.337 1.00 52.41 H new ATOM 0 HG11 VAL A 47 7.471 3.298 -13.433 1.00 34.43 H new ATOM 0 HG12 VAL A 47 8.244 1.922 -12.611 1.00 34.43 H new ATOM 0 HG13 VAL A 47 7.207 1.643 -14.030 1.00 34.43 H new ATOM 0 HG21 VAL A 47 5.040 3.681 -13.211 1.00 4.33 H new ATOM 0 HG22 VAL A 47 4.675 2.040 -13.798 1.00 4.33 H new ATOM 0 HG23 VAL A 47 4.043 2.584 -12.225 1.00 4.33 H new ATOM 734 N GLU A 48 5.861 0.516 -9.381 1.00 10.11 N ATOM 735 CA GLU A 48 5.220 0.470 -8.072 1.00 52.40 C ATOM 736 C GLU A 48 5.207 1.852 -7.424 1.00 23.22 C ATOM 737 O GLU A 48 6.243 2.510 -7.318 1.00 33.41 O ATOM 738 CB GLU A 48 5.940 -0.526 -7.161 1.00 60.01 C ATOM 739 CG GLU A 48 5.560 -0.396 -5.696 1.00 2.43 C ATOM 740 CD GLU A 48 6.181 -1.478 -4.834 1.00 15.13 C ATOM 741 OE1 GLU A 48 7.290 -1.942 -5.172 1.00 11.42 O ATOM 742 OE2 GLU A 48 5.557 -1.861 -3.822 1.00 23.41 O ATOM 0 H GLU A 48 6.879 0.466 -9.354 1.00 10.11 H new ATOM 0 HA GLU A 48 4.190 0.143 -8.212 1.00 52.40 H new ATOM 0 HB2 GLU A 48 5.718 -1.539 -7.497 1.00 60.01 H new ATOM 0 HB3 GLU A 48 7.016 -0.386 -7.262 1.00 60.01 H new ATOM 0 HG2 GLU A 48 5.874 0.581 -5.328 1.00 2.43 H new ATOM 0 HG3 GLU A 48 4.475 -0.439 -5.601 1.00 2.43 H new ATOM 749 N PHE A 49 4.028 2.286 -6.992 1.00 32.51 N ATOM 750 CA PHE A 49 3.879 3.589 -6.355 1.00 51.14 C ATOM 751 C PHE A 49 3.366 3.441 -4.926 1.00 22.11 C ATOM 752 O PHE A 49 2.592 2.533 -4.625 1.00 1.14 O ATOM 753 CB PHE A 49 2.923 4.469 -7.164 1.00 34.35 C ATOM 754 CG PHE A 49 1.630 3.787 -7.512 1.00 25.32 C ATOM 755 CD1 PHE A 49 1.556 2.926 -8.595 1.00 41.22 C ATOM 756 CD2 PHE A 49 0.490 4.006 -6.755 1.00 65.34 C ATOM 757 CE1 PHE A 49 0.368 2.298 -8.918 1.00 41.12 C ATOM 758 CE2 PHE A 49 -0.700 3.380 -7.073 1.00 54.04 C ATOM 759 CZ PHE A 49 -0.761 2.524 -8.156 1.00 12.33 C ATOM 0 H PHE A 49 3.161 1.754 -7.071 1.00 32.51 H new ATOM 0 HA PHE A 49 4.860 4.064 -6.322 1.00 51.14 H new ATOM 0 HB2 PHE A 49 2.706 5.374 -6.596 1.00 34.35 H new ATOM 0 HB3 PHE A 49 3.419 4.781 -8.083 1.00 34.35 H new ATOM 0 HD1 PHE A 49 2.436 2.744 -9.193 1.00 41.22 H new ATOM 0 HD2 PHE A 49 0.532 4.673 -5.907 1.00 65.34 H new ATOM 0 HE1 PHE A 49 0.323 1.631 -9.766 1.00 41.12 H new ATOM 0 HE2 PHE A 49 -1.582 3.560 -6.476 1.00 54.04 H new ATOM 0 HZ PHE A 49 -1.690 2.033 -8.406 1.00 12.33 H new ATOM 769 N GLU A 50 3.805 4.340 -4.050 1.00 73.30 N ATOM 770 CA GLU A 50 3.391 4.308 -2.652 1.00 63.00 C ATOM 771 C GLU A 50 2.374 5.407 -2.360 1.00 50.44 C ATOM 772 O GLU A 50 2.739 6.559 -2.122 1.00 75.21 O ATOM 773 CB GLU A 50 4.606 4.465 -1.734 1.00 54.24 C ATOM 774 CG GLU A 50 4.780 3.318 -0.753 1.00 53.13 C ATOM 775 CD GLU A 50 3.840 3.417 0.433 1.00 44.31 C ATOM 776 OE1 GLU A 50 2.709 3.914 0.253 1.00 51.41 O ATOM 777 OE2 GLU A 50 4.236 2.998 1.541 1.00 43.54 O ATOM 0 H GLU A 50 4.446 5.098 -4.283 1.00 73.30 H new ATOM 0 HA GLU A 50 2.922 3.343 -2.461 1.00 63.00 H new ATOM 0 HB2 GLU A 50 5.504 4.548 -2.346 1.00 54.24 H new ATOM 0 HB3 GLU A 50 4.512 5.397 -1.177 1.00 54.24 H new ATOM 0 HG2 GLU A 50 4.609 2.374 -1.270 1.00 53.13 H new ATOM 0 HG3 GLU A 50 5.810 3.304 -0.396 1.00 53.13 H new ATOM 784 N VAL A 51 1.096 5.043 -2.382 1.00 13.42 N ATOM 785 CA VAL A 51 0.025 5.997 -2.119 1.00 53.35 C ATOM 786 C VAL A 51 0.263 6.746 -0.813 1.00 21.31 C ATOM 787 O VAL A 51 0.530 6.137 0.222 1.00 23.43 O ATOM 788 CB VAL A 51 -1.346 5.298 -2.055 1.00 53.20 C ATOM 789 CG1 VAL A 51 -2.416 6.263 -1.567 1.00 3.51 C ATOM 790 CG2 VAL A 51 -1.715 4.724 -3.414 1.00 73.34 C ATOM 0 H VAL A 51 0.777 4.094 -2.579 1.00 13.42 H new ATOM 0 HA VAL A 51 0.024 6.707 -2.946 1.00 53.35 H new ATOM 0 HB VAL A 51 -1.281 4.475 -1.343 1.00 53.20 H new ATOM 0 HG11 VAL A 51 -3.377 5.751 -1.528 1.00 3.51 H new ATOM 0 HG12 VAL A 51 -2.156 6.622 -0.571 1.00 3.51 H new ATOM 0 HG13 VAL A 51 -2.483 7.109 -2.251 1.00 3.51 H new ATOM 0 HG21 VAL A 51 -2.686 4.234 -3.350 1.00 73.34 H new ATOM 0 HG22 VAL A 51 -1.762 5.528 -4.148 1.00 73.34 H new ATOM 0 HG23 VAL A 51 -0.962 3.998 -3.719 1.00 73.34 H new ATOM 800 N GLU A 52 0.164 8.070 -0.869 1.00 41.23 N ATOM 801 CA GLU A 52 0.370 8.902 0.311 1.00 74.22 C ATOM 802 C GLU A 52 -0.896 9.682 0.654 1.00 52.24 C ATOM 803 O GLU A 52 -1.579 10.220 -0.218 1.00 51.40 O ATOM 804 CB GLU A 52 1.533 9.870 0.084 1.00 72.34 C ATOM 805 CG GLU A 52 2.451 10.010 1.286 1.00 42.31 C ATOM 806 CD GLU A 52 2.947 8.673 1.801 1.00 64.04 C ATOM 807 OE1 GLU A 52 2.847 7.676 1.056 1.00 72.30 O ATOM 808 OE2 GLU A 52 3.437 8.624 2.949 1.00 52.54 O ATOM 0 H GLU A 52 -0.057 8.590 -1.718 1.00 41.23 H new ATOM 0 HA GLU A 52 0.611 8.247 1.148 1.00 74.22 H new ATOM 0 HB2 GLU A 52 2.117 9.529 -0.771 1.00 72.34 H new ATOM 0 HB3 GLU A 52 1.133 10.851 -0.174 1.00 72.34 H new ATOM 0 HG2 GLU A 52 3.305 10.630 1.015 1.00 42.31 H new ATOM 0 HG3 GLU A 52 1.921 10.529 2.085 1.00 42.31 H new ATOM 815 N PRO A 53 -1.218 9.745 1.954 1.00 2.12 N ATOM 816 CA PRO A 53 -2.403 10.457 2.443 1.00 24.31 C ATOM 817 C PRO A 53 -2.270 11.969 2.302 1.00 4.21 C ATOM 818 O PRO A 53 -2.622 12.540 1.271 1.00 71.44 O ATOM 819 CB PRO A 53 -2.469 10.061 3.920 1.00 14.23 C ATOM 820 CG PRO A 53 -1.066 9.719 4.285 1.00 40.32 C ATOM 821 CD PRO A 53 -0.449 9.127 3.048 1.00 54.02 C ATOM 0 HA PRO A 53 -3.298 10.197 1.877 1.00 24.31 H new ATOM 0 HB2 PRO A 53 -2.849 10.879 4.532 1.00 14.23 H new ATOM 0 HB3 PRO A 53 -3.136 9.212 4.073 1.00 14.23 H new ATOM 0 HG2 PRO A 53 -0.520 10.605 4.608 1.00 40.32 H new ATOM 0 HG3 PRO A 53 -1.040 9.010 5.112 1.00 40.32 H new ATOM 0 HD2 PRO A 53 0.613 9.363 2.976 1.00 54.02 H new ATOM 0 HD3 PRO A 53 -0.536 8.041 3.036 1.00 54.02 H new ATOM 829 N GLY A 54 -1.758 12.614 3.346 1.00 20.25 N ATOM 830 CA GLY A 54 -1.587 14.055 3.318 1.00 73.31 C ATOM 831 C GLY A 54 -0.316 14.474 2.606 1.00 14.13 C ATOM 832 O GLY A 54 0.496 15.217 3.158 1.00 55.11 O ATOM 0 H GLY A 54 -1.458 12.164 4.211 1.00 20.25 H new ATOM 0 HA2 GLY A 54 -2.444 14.510 2.822 1.00 73.31 H new ATOM 0 HA3 GLY A 54 -1.570 14.436 4.339 1.00 73.31 H new ATOM 836 N ARG A 55 -0.142 13.996 1.379 1.00 71.24 N ATOM 837 CA ARG A 55 1.041 14.323 0.592 1.00 52.31 C ATOM 838 C ARG A 55 0.657 14.703 -0.835 1.00 75.33 C ATOM 839 O ARG A 55 1.224 15.626 -1.417 1.00 52.41 O ATOM 840 CB ARG A 55 2.010 13.140 0.573 1.00 45.31 C ATOM 841 CG ARG A 55 3.411 13.494 1.045 1.00 65.42 C ATOM 842 CD ARG A 55 4.007 14.626 0.223 1.00 12.43 C ATOM 843 NE ARG A 55 5.410 14.862 0.552 1.00 1.01 N ATOM 844 CZ ARG A 55 6.185 15.718 -0.105 1.00 63.50 C ATOM 845 NH1 ARG A 55 5.696 16.415 -1.121 1.00 11.33 N ATOM 846 NH2 ARG A 55 7.453 15.877 0.254 1.00 73.11 N ATOM 0 H ARG A 55 -0.805 13.381 0.908 1.00 71.24 H new ATOM 0 HA ARG A 55 1.531 15.178 1.058 1.00 52.31 H new ATOM 0 HB2 ARG A 55 1.613 12.345 1.205 1.00 45.31 H new ATOM 0 HB3 ARG A 55 2.066 12.743 -0.441 1.00 45.31 H new ATOM 0 HG2 ARG A 55 3.380 13.783 2.095 1.00 65.42 H new ATOM 0 HG3 ARG A 55 4.052 12.615 0.975 1.00 65.42 H new ATOM 0 HD2 ARG A 55 3.918 14.390 -0.837 1.00 12.43 H new ATOM 0 HD3 ARG A 55 3.436 15.538 0.395 1.00 12.43 H new ATOM 0 HE ARG A 55 5.817 14.341 1.329 1.00 1.01 H new ATOM 0 HH11 ARG A 55 4.722 16.295 -1.400 1.00 11.33 H new ATOM 0 HH12 ARG A 55 6.293 17.071 -1.624 1.00 11.33 H new ATOM 0 HH21 ARG A 55 7.833 15.342 1.035 1.00 73.11 H new ATOM 0 HH22 ARG A 55 8.047 16.534 -0.251 1.00 73.11 H new ATOM 860 N GLY A 56 -0.311 13.982 -1.394 1.00 33.02 N ATOM 861 CA GLY A 56 -0.754 14.258 -2.748 1.00 72.41 C ATOM 862 C GLY A 56 -1.675 15.460 -2.824 1.00 24.43 C ATOM 863 O GLY A 56 -2.566 15.621 -1.992 1.00 35.32 O ATOM 0 H GLY A 56 -0.796 13.212 -0.933 1.00 33.02 H new ATOM 0 HA2 GLY A 56 0.115 14.429 -3.383 1.00 72.41 H new ATOM 0 HA3 GLY A 56 -1.270 13.383 -3.143 1.00 72.41 H new ATOM 867 N GLY A 57 -1.457 16.308 -3.824 1.00 61.13 N ATOM 868 CA GLY A 57 -2.281 17.492 -3.986 1.00 22.33 C ATOM 869 C GLY A 57 -3.762 17.182 -3.903 1.00 54.55 C ATOM 870 O GLY A 57 -4.545 17.985 -3.393 1.00 63.40 O ATOM 0 H GLY A 57 -0.725 16.197 -4.525 1.00 61.13 H new ATOM 0 HA2 GLY A 57 -2.021 18.220 -3.217 1.00 22.33 H new ATOM 0 HA3 GLY A 57 -2.063 17.954 -4.949 1.00 22.33 H new ATOM 874 N LYS A 58 -4.151 16.017 -4.409 1.00 22.43 N ATOM 875 CA LYS A 58 -5.549 15.602 -4.391 1.00 44.13 C ATOM 876 C LYS A 58 -5.791 14.552 -3.312 1.00 73.32 C ATOM 877 O LYS A 58 -6.927 14.322 -2.900 1.00 14.31 O ATOM 878 CB LYS A 58 -5.955 15.047 -5.759 1.00 5.25 C ATOM 879 CG LYS A 58 -6.816 15.999 -6.570 1.00 42.41 C ATOM 880 CD LYS A 58 -6.112 16.442 -7.842 1.00 23.12 C ATOM 881 CE LYS A 58 -6.117 15.343 -8.893 1.00 23.50 C ATOM 882 NZ LYS A 58 -7.464 15.163 -9.502 1.00 1.24 N ATOM 0 H LYS A 58 -3.517 15.342 -4.837 1.00 22.43 H new ATOM 0 HA LYS A 58 -6.159 16.477 -4.165 1.00 44.13 H new ATOM 0 HB2 LYS A 58 -5.055 14.810 -6.327 1.00 5.25 H new ATOM 0 HB3 LYS A 58 -6.497 14.112 -5.616 1.00 5.25 H new ATOM 0 HG2 LYS A 58 -7.757 15.512 -6.825 1.00 42.41 H new ATOM 0 HG3 LYS A 58 -7.062 16.872 -5.966 1.00 42.41 H new ATOM 0 HD2 LYS A 58 -6.603 17.330 -8.240 1.00 23.12 H new ATOM 0 HD3 LYS A 58 -5.084 16.722 -7.612 1.00 23.12 H new ATOM 0 HE2 LYS A 58 -5.395 15.584 -9.673 1.00 23.50 H new ATOM 0 HE3 LYS A 58 -5.795 14.405 -8.439 1.00 23.50 H new ATOM 0 HZ1 LYS A 58 -7.386 14.558 -10.344 1.00 1.24 H new ATOM 0 HZ2 LYS A 58 -8.100 14.716 -8.812 1.00 1.24 H new ATOM 0 HZ3 LYS A 58 -7.848 16.090 -9.776 1.00 1.24 H new ATOM 896 N GLY A 59 -4.715 13.917 -2.857 1.00 41.14 N ATOM 897 CA GLY A 59 -4.833 12.900 -1.829 1.00 62.22 C ATOM 898 C GLY A 59 -3.788 11.810 -1.969 1.00 52.32 C ATOM 899 O GLY A 59 -2.620 11.993 -1.625 1.00 72.43 O ATOM 0 H GLY A 59 -3.764 14.089 -3.182 1.00 41.14 H new ATOM 0 HA2 GLY A 59 -4.738 13.366 -0.848 1.00 62.22 H new ATOM 0 HA3 GLY A 59 -5.827 12.455 -1.875 1.00 62.22 H new ATOM 903 N PRO A 60 -4.208 10.645 -2.484 1.00 32.02 N ATOM 904 CA PRO A 60 -3.316 9.498 -2.679 1.00 1.41 C ATOM 905 C PRO A 60 -2.301 9.736 -3.792 1.00 10.42 C ATOM 906 O PRO A 60 -2.659 9.794 -4.968 1.00 20.32 O ATOM 907 CB PRO A 60 -4.272 8.366 -3.061 1.00 32.34 C ATOM 908 CG PRO A 60 -5.456 9.052 -3.650 1.00 61.21 C ATOM 909 CD PRO A 60 -5.586 10.357 -2.915 1.00 54.23 C ATOM 0 HA PRO A 60 -2.720 9.289 -1.790 1.00 1.41 H new ATOM 0 HB2 PRO A 60 -3.813 7.685 -3.777 1.00 32.34 H new ATOM 0 HB3 PRO A 60 -4.551 7.773 -2.190 1.00 32.34 H new ATOM 0 HG2 PRO A 60 -5.319 9.218 -4.719 1.00 61.21 H new ATOM 0 HG3 PRO A 60 -6.355 8.447 -3.534 1.00 61.21 H new ATOM 0 HD2 PRO A 60 -5.978 11.144 -3.560 1.00 54.23 H new ATOM 0 HD3 PRO A 60 -6.264 10.274 -2.065 1.00 54.23 H new ATOM 917 N GLN A 61 -1.035 9.874 -3.412 1.00 63.22 N ATOM 918 CA GLN A 61 0.031 10.106 -4.380 1.00 23.15 C ATOM 919 C GLN A 61 1.050 8.971 -4.350 1.00 73.11 C ATOM 920 O GLN A 61 0.977 8.081 -3.503 1.00 44.12 O ATOM 921 CB GLN A 61 0.727 11.438 -4.094 1.00 55.21 C ATOM 922 CG GLN A 61 1.453 11.472 -2.759 1.00 35.10 C ATOM 923 CD GLN A 61 2.686 12.353 -2.787 1.00 54.43 C ATOM 924 OE1 GLN A 61 2.614 13.550 -2.505 1.00 22.21 O ATOM 925 NE2 GLN A 61 3.826 11.766 -3.129 1.00 62.50 N ATOM 0 H GLN A 61 -0.722 9.829 -2.442 1.00 63.22 H new ATOM 0 HA GLN A 61 -0.416 10.143 -5.373 1.00 23.15 H new ATOM 0 HB2 GLN A 61 1.441 11.644 -4.892 1.00 55.21 H new ATOM 0 HB3 GLN A 61 -0.014 12.237 -4.115 1.00 55.21 H new ATOM 0 HG2 GLN A 61 0.771 11.832 -1.988 1.00 35.10 H new ATOM 0 HG3 GLN A 61 1.742 10.458 -2.481 1.00 35.10 H new ATOM 0 HE21 GLN A 61 3.840 10.771 -3.355 1.00 62.50 H new ATOM 0 HE22 GLN A 61 4.688 12.309 -3.166 1.00 62.50 H new ATOM 934 N ALA A 62 1.998 9.009 -5.281 1.00 34.22 N ATOM 935 CA ALA A 62 3.032 7.984 -5.360 1.00 55.42 C ATOM 936 C ALA A 62 4.254 8.373 -4.536 1.00 0.23 C ATOM 937 O ALA A 62 5.352 8.531 -5.070 1.00 52.43 O ATOM 938 CB ALA A 62 3.425 7.743 -6.810 1.00 2.21 C ATOM 0 H ALA A 62 2.071 9.738 -5.991 1.00 34.22 H new ATOM 0 HA ALA A 62 2.627 7.060 -4.946 1.00 55.42 H new ATOM 0 HB1 ALA A 62 4.198 6.976 -6.855 1.00 2.21 H new ATOM 0 HB2 ALA A 62 2.552 7.413 -7.373 1.00 2.21 H new ATOM 0 HB3 ALA A 62 3.807 8.668 -7.242 1.00 2.21 H new ATOM 944 N LYS A 63 4.057 8.527 -3.231 1.00 23.13 N ATOM 945 CA LYS A 63 5.143 8.897 -2.331 1.00 64.10 C ATOM 946 C LYS A 63 6.437 8.188 -2.719 1.00 71.13 C ATOM 947 O LYS A 63 7.510 8.791 -2.725 1.00 3.02 O ATOM 948 CB LYS A 63 4.775 8.554 -0.886 1.00 22.32 C ATOM 949 CG LYS A 63 5.947 8.637 0.077 1.00 65.44 C ATOM 950 CD LYS A 63 5.937 9.940 0.857 1.00 12.23 C ATOM 951 CE LYS A 63 5.896 11.145 -0.070 1.00 41.01 C ATOM 952 NZ LYS A 63 7.058 11.168 -1.001 1.00 2.11 N ATOM 0 H LYS A 63 3.154 8.401 -2.773 1.00 23.13 H new ATOM 0 HA LYS A 63 5.299 9.973 -2.414 1.00 64.10 H new ATOM 0 HB2 LYS A 63 3.990 9.232 -0.549 1.00 22.32 H new ATOM 0 HB3 LYS A 63 4.361 7.546 -0.855 1.00 22.32 H new ATOM 0 HG2 LYS A 63 5.909 7.797 0.770 1.00 65.44 H new ATOM 0 HG3 LYS A 63 6.881 8.551 -0.478 1.00 65.44 H new ATOM 0 HD2 LYS A 63 5.073 9.961 1.521 1.00 12.23 H new ATOM 0 HD3 LYS A 63 6.825 9.995 1.487 1.00 12.23 H new ATOM 0 HE2 LYS A 63 4.970 11.130 -0.645 1.00 41.01 H new ATOM 0 HE3 LYS A 63 5.888 12.059 0.523 1.00 41.01 H new ATOM 0 HZ1 LYS A 63 6.902 11.890 -1.733 1.00 2.11 H new ATOM 0 HZ2 LYS A 63 7.923 11.395 -0.471 1.00 2.11 H new ATOM 0 HZ3 LYS A 63 7.161 10.236 -1.450 1.00 2.11 H new ATOM 966 N LYS A 64 6.328 6.904 -3.045 1.00 50.41 N ATOM 967 CA LYS A 64 7.488 6.113 -3.438 1.00 10.02 C ATOM 968 C LYS A 64 7.207 5.334 -4.718 1.00 74.53 C ATOM 969 O LYS A 64 6.409 4.395 -4.723 1.00 45.44 O ATOM 970 CB LYS A 64 7.876 5.148 -2.315 1.00 62.25 C ATOM 971 CG LYS A 64 9.314 5.302 -1.850 1.00 51.45 C ATOM 972 CD LYS A 64 9.854 4.007 -1.269 1.00 63.20 C ATOM 973 CE LYS A 64 11.322 4.135 -0.890 1.00 52.32 C ATOM 974 NZ LYS A 64 11.647 3.360 0.339 1.00 63.44 N ATOM 0 H LYS A 64 5.447 6.389 -3.045 1.00 50.41 H new ATOM 0 HA LYS A 64 8.317 6.796 -3.625 1.00 10.02 H new ATOM 0 HB2 LYS A 64 7.210 5.305 -1.467 1.00 62.25 H new ATOM 0 HB3 LYS A 64 7.721 4.125 -2.657 1.00 62.25 H new ATOM 0 HG2 LYS A 64 9.937 5.613 -2.688 1.00 51.45 H new ATOM 0 HG3 LYS A 64 9.372 6.091 -1.100 1.00 51.45 H new ATOM 0 HD2 LYS A 64 9.273 3.732 -0.389 1.00 63.20 H new ATOM 0 HD3 LYS A 64 9.733 3.203 -1.995 1.00 63.20 H new ATOM 0 HE2 LYS A 64 11.942 3.784 -1.715 1.00 52.32 H new ATOM 0 HE3 LYS A 64 11.566 5.186 -0.732 1.00 52.32 H new ATOM 0 HZ1 LYS A 64 12.656 3.473 0.564 1.00 63.44 H new ATOM 0 HZ2 LYS A 64 11.074 3.711 1.133 1.00 63.44 H new ATOM 0 HZ3 LYS A 64 11.438 2.354 0.180 1.00 63.44 H new ATOM 988 N VAL A 65 7.867 5.727 -5.803 1.00 1.13 N ATOM 989 CA VAL A 65 7.690 5.063 -7.089 1.00 11.53 C ATOM 990 C VAL A 65 8.924 4.251 -7.463 1.00 5.13 C ATOM 991 O VAL A 65 10.055 4.669 -7.210 1.00 73.40 O ATOM 992 CB VAL A 65 7.399 6.079 -8.209 1.00 54.51 C ATOM 993 CG1 VAL A 65 8.305 5.830 -9.405 1.00 51.20 C ATOM 994 CG2 VAL A 65 5.934 6.017 -8.617 1.00 64.21 C ATOM 0 H VAL A 65 8.530 6.502 -5.817 1.00 1.13 H new ATOM 0 HA VAL A 65 6.836 4.393 -6.985 1.00 11.53 H new ATOM 0 HB VAL A 65 7.605 7.080 -7.830 1.00 54.51 H new ATOM 0 HG11 VAL A 65 8.085 6.558 -10.186 1.00 51.20 H new ATOM 0 HG12 VAL A 65 9.347 5.930 -9.099 1.00 51.20 H new ATOM 0 HG13 VAL A 65 8.134 4.824 -9.788 1.00 51.20 H new ATOM 0 HG21 VAL A 65 5.746 6.742 -9.409 1.00 64.21 H new ATOM 0 HG22 VAL A 65 5.699 5.016 -8.978 1.00 64.21 H new ATOM 0 HG23 VAL A 65 5.307 6.249 -7.757 1.00 64.21 H new ATOM 1004 N ARG A 66 8.701 3.089 -8.067 1.00 35.43 N ATOM 1005 CA ARG A 66 9.795 2.217 -8.475 1.00 61.43 C ATOM 1006 C ARG A 66 9.610 1.750 -9.916 1.00 75.02 C ATOM 1007 O ARG A 66 8.493 1.463 -10.347 1.00 74.41 O ATOM 1008 CB ARG A 66 9.886 1.007 -7.544 1.00 23.51 C ATOM 1009 CG ARG A 66 10.221 1.369 -6.106 1.00 73.50 C ATOM 1010 CD ARG A 66 11.130 0.330 -5.467 1.00 41.53 C ATOM 1011 NE ARG A 66 11.131 0.426 -4.010 1.00 50.10 N ATOM 1012 CZ ARG A 66 11.783 -0.418 -3.219 1.00 4.15 C ATOM 1013 NH1 ARG A 66 12.484 -1.415 -3.741 1.00 40.11 N ATOM 1014 NH2 ARG A 66 11.736 -0.265 -1.901 1.00 61.33 N ATOM 0 H ARG A 66 7.772 2.729 -8.285 1.00 35.43 H new ATOM 0 HA ARG A 66 10.722 2.786 -8.412 1.00 61.43 H new ATOM 0 HB2 ARG A 66 8.936 0.472 -7.563 1.00 23.51 H new ATOM 0 HB3 ARG A 66 10.645 0.323 -7.924 1.00 23.51 H new ATOM 0 HG2 ARG A 66 10.706 2.345 -6.079 1.00 73.50 H new ATOM 0 HG3 ARG A 66 9.301 1.454 -5.527 1.00 73.50 H new ATOM 0 HD2 ARG A 66 10.806 -0.667 -5.764 1.00 41.53 H new ATOM 0 HD3 ARG A 66 12.146 0.459 -5.840 1.00 41.53 H new ATOM 0 HE ARG A 66 10.602 1.183 -3.576 1.00 50.10 H new ATOM 0 HH11 ARG A 66 12.524 -1.535 -4.753 1.00 40.11 H new ATOM 0 HH12 ARG A 66 12.984 -2.062 -3.130 1.00 40.11 H new ATOM 0 HH21 ARG A 66 11.199 0.501 -1.495 1.00 61.33 H new ATOM 0 HH22 ARG A 66 12.237 -0.914 -1.294 1.00 61.33 H new ATOM 1028 N ARG A 67 10.711 1.678 -10.656 1.00 23.21 N ATOM 1029 CA ARG A 67 10.670 1.248 -12.048 1.00 52.04 C ATOM 1030 C ARG A 67 10.547 -0.270 -12.146 1.00 3.25 C ATOM 1031 O ARG A 67 11.245 -1.005 -11.445 1.00 55.44 O ATOM 1032 CB ARG A 67 11.925 1.717 -12.787 1.00 12.32 C ATOM 1033 CG ARG A 67 12.051 1.153 -14.193 1.00 10.44 C ATOM 1034 CD ARG A 67 13.134 1.869 -14.985 1.00 11.03 C ATOM 1035 NE ARG A 67 13.477 1.155 -16.212 1.00 31.03 N ATOM 1036 CZ ARG A 67 14.104 1.718 -17.238 1.00 64.45 C ATOM 1037 NH1 ARG A 67 14.456 2.995 -17.186 1.00 31.13 N ATOM 1038 NH2 ARG A 67 14.382 1.002 -18.321 1.00 31.01 N ATOM 0 H ARG A 67 11.643 1.912 -10.314 1.00 23.21 H new ATOM 0 HA ARG A 67 9.793 1.697 -12.514 1.00 52.04 H new ATOM 0 HB2 ARG A 67 11.919 2.806 -12.841 1.00 12.32 H new ATOM 0 HB3 ARG A 67 12.804 1.431 -12.210 1.00 12.32 H new ATOM 0 HG2 ARG A 67 12.281 0.089 -14.140 1.00 10.44 H new ATOM 0 HG3 ARG A 67 11.097 1.248 -14.711 1.00 10.44 H new ATOM 0 HD2 ARG A 67 12.796 2.875 -15.233 1.00 11.03 H new ATOM 0 HD3 ARG A 67 14.025 1.976 -14.366 1.00 11.03 H new ATOM 0 HE ARG A 67 13.221 0.170 -16.285 1.00 31.03 H new ATOM 0 HH11 ARG A 67 14.245 3.549 -16.356 1.00 31.13 H new ATOM 0 HH12 ARG A 67 14.938 3.424 -17.976 1.00 31.13 H new ATOM 0 HH21 ARG A 67 14.114 0.019 -18.365 1.00 31.01 H new ATOM 0 HH22 ARG A 67 14.864 1.435 -19.109 1.00 31.01 H new ATOM 1052 N ILE A 68 9.657 -0.732 -13.017 1.00 12.32 N ATOM 1053 CA ILE A 68 9.444 -2.161 -13.205 1.00 73.34 C ATOM 1054 C ILE A 68 9.256 -2.499 -14.680 1.00 72.25 C ATOM 1055 O ILE A 68 8.203 -2.234 -15.260 1.00 35.11 O ATOM 1056 CB ILE A 68 8.217 -2.657 -12.417 1.00 1.54 C ATOM 1057 CG1 ILE A 68 8.212 -2.056 -11.009 1.00 62.32 C ATOM 1058 CG2 ILE A 68 8.208 -4.176 -12.350 1.00 65.42 C ATOM 1059 CD1 ILE A 68 9.268 -2.642 -10.099 1.00 25.43 C ATOM 0 H ILE A 68 9.072 -0.137 -13.604 1.00 12.32 H new ATOM 0 HA ILE A 68 10.335 -2.664 -12.829 1.00 73.34 H new ATOM 0 HB ILE A 68 7.315 -2.331 -12.935 1.00 1.54 H new ATOM 0 HG12 ILE A 68 8.363 -0.979 -11.082 1.00 62.32 H new ATOM 0 HG13 ILE A 68 7.231 -2.210 -10.560 1.00 62.32 H new ATOM 0 HG21 ILE A 68 7.335 -4.510 -11.790 1.00 65.42 H new ATOM 0 HG22 ILE A 68 8.170 -4.585 -13.360 1.00 65.42 H new ATOM 0 HG23 ILE A 68 9.113 -4.524 -11.852 1.00 65.42 H new ATOM 0 HD11 ILE A 68 9.206 -2.170 -9.119 1.00 25.43 H new ATOM 0 HD12 ILE A 68 9.105 -3.715 -9.996 1.00 25.43 H new ATOM 0 HD13 ILE A 68 10.255 -2.464 -10.526 1.00 25.43 H new