USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 462 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 3 GLN : amide:sc= 0.442 K(o=0.86,f=0.12) USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= 0.415 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0572) USER MOD Single : A 10 ASN :FLIP amide:sc= -2.21 F(o=-6.3!,f=-2.2) USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= 1.21 (180deg=1.1) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS :FLIP no HD1:sc= -1.12 F(o=-2,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -2.45 X(o=-2.4,f=-2.7!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 59 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 62 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 65 LYS NZ :NH3+ -150:sc= 1.03 (180deg=0.491) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 2.685 -3.436 -1.513 1.00 4.53 N ATOM 21 CA GLU A 2 2.942 -2.473 -2.573 1.00 34.32 C ATOM 22 C GLU A 2 2.564 -3.089 -3.911 1.00 73.12 C ATOM 23 O GLU A 2 1.792 -4.043 -3.961 1.00 11.34 O ATOM 24 CB GLU A 2 4.423 -2.060 -2.599 1.00 35.21 C ATOM 25 CG GLU A 2 4.985 -1.636 -1.249 1.00 62.44 C ATOM 26 CD GLU A 2 5.319 -2.815 -0.359 1.00 11.20 C ATOM 27 OE1 GLU A 2 6.345 -3.476 -0.609 1.00 22.21 O ATOM 28 OE2 GLU A 2 4.543 -3.100 0.581 1.00 2.31 O ATOM 0 HA GLU A 2 2.342 -1.583 -2.385 1.00 34.32 H new ATOM 0 HB2 GLU A 2 5.013 -2.895 -2.978 1.00 35.21 H new ATOM 0 HB3 GLU A 2 4.545 -1.237 -3.304 1.00 35.21 H new ATOM 0 HG2 GLU A 2 5.883 -1.038 -1.405 1.00 62.44 H new ATOM 0 HG3 GLU A 2 4.261 -0.997 -0.743 1.00 62.44 H new ATOM 35 N GLN A 3 3.109 -2.557 -4.989 1.00 61.12 N ATOM 36 CA GLN A 3 2.857 -3.107 -6.306 1.00 50.14 C ATOM 37 C GLN A 3 4.170 -3.242 -7.065 1.00 22.44 C ATOM 38 O GLN A 3 5.025 -2.356 -6.998 1.00 23.41 O ATOM 39 CB GLN A 3 1.875 -2.216 -7.064 1.00 54.02 C ATOM 40 CG GLN A 3 1.349 -2.836 -8.344 1.00 50.35 C ATOM 41 CD GLN A 3 0.234 -2.017 -8.959 1.00 23.45 C ATOM 42 OE1 GLN A 3 0.480 -1.128 -9.773 1.00 73.34 O ATOM 43 NE2 GLN A 3 -0.999 -2.297 -8.560 1.00 50.10 N ATOM 0 H GLN A 3 3.728 -1.746 -4.978 1.00 61.12 H new ATOM 0 HA GLN A 3 2.412 -4.097 -6.209 1.00 50.14 H new ATOM 0 HB2 GLN A 3 1.033 -1.982 -6.412 1.00 54.02 H new ATOM 0 HB3 GLN A 3 2.365 -1.272 -7.303 1.00 54.02 H new ATOM 0 HG2 GLN A 3 2.164 -2.933 -9.061 1.00 50.35 H new ATOM 0 HG3 GLN A 3 0.986 -3.843 -8.136 1.00 50.35 H new ATOM 0 HE21 GLN A 3 -1.159 -3.043 -7.883 1.00 50.10 H new ATOM 0 HE22 GLN A 3 -1.788 -1.767 -8.930 1.00 50.10 H new ATOM 52 N GLY A 4 4.336 -4.354 -7.764 1.00 73.41 N ATOM 53 CA GLY A 4 5.566 -4.597 -8.489 1.00 51.31 C ATOM 54 C GLY A 4 5.346 -5.460 -9.711 1.00 21.12 C ATOM 55 O GLY A 4 4.209 -5.717 -10.098 1.00 71.42 O ATOM 0 H GLY A 4 3.639 -5.095 -7.843 1.00 73.41 H new ATOM 0 HA2 GLY A 4 6.002 -3.645 -8.792 1.00 51.31 H new ATOM 0 HA3 GLY A 4 6.286 -5.081 -7.829 1.00 51.31 H new ATOM 59 N THR A 5 6.432 -5.917 -10.310 1.00 62.11 N ATOM 60 CA THR A 5 6.357 -6.729 -11.512 1.00 51.05 C ATOM 61 C THR A 5 7.116 -8.043 -11.329 1.00 31.25 C ATOM 62 O THR A 5 8.197 -8.071 -10.735 1.00 24.44 O ATOM 63 CB THR A 5 6.927 -5.956 -12.725 1.00 51.44 C ATOM 64 OG1 THR A 5 6.162 -4.760 -12.946 1.00 25.41 O ATOM 65 CG2 THR A 5 6.910 -6.805 -13.988 1.00 5.22 C ATOM 0 H THR A 5 7.381 -5.738 -9.981 1.00 62.11 H new ATOM 0 HA THR A 5 5.308 -6.957 -11.699 1.00 51.05 H new ATOM 0 HB THR A 5 7.962 -5.701 -12.498 1.00 51.44 H new ATOM 0 HG1 THR A 5 6.529 -4.274 -13.714 1.00 25.41 H new ATOM 0 HG21 THR A 5 7.318 -6.229 -14.819 1.00 5.22 H new ATOM 0 HG22 THR A 5 7.515 -7.698 -13.834 1.00 5.22 H new ATOM 0 HG23 THR A 5 5.885 -7.096 -14.217 1.00 5.22 H new ATOM 73 N VAL A 6 6.531 -9.132 -11.815 1.00 13.11 N ATOM 74 CA VAL A 6 7.183 -10.436 -11.765 1.00 21.45 C ATOM 75 C VAL A 6 8.348 -10.460 -12.749 1.00 43.23 C ATOM 76 O VAL A 6 8.160 -10.221 -13.939 1.00 32.31 O ATOM 77 CB VAL A 6 6.198 -11.575 -12.113 1.00 21.41 C ATOM 78 CG1 VAL A 6 6.859 -12.936 -11.944 1.00 4.11 C ATOM 79 CG2 VAL A 6 4.943 -11.478 -11.259 1.00 53.44 C ATOM 0 H VAL A 6 5.607 -9.138 -12.248 1.00 13.11 H new ATOM 0 HA VAL A 6 7.543 -10.595 -10.748 1.00 21.45 H new ATOM 0 HB VAL A 6 5.911 -11.466 -13.159 1.00 21.41 H new ATOM 0 HG11 VAL A 6 6.145 -13.721 -12.195 1.00 4.11 H new ATOM 0 HG12 VAL A 6 7.723 -13.006 -12.606 1.00 4.11 H new ATOM 0 HG13 VAL A 6 7.183 -13.057 -10.910 1.00 4.11 H new ATOM 0 HG21 VAL A 6 4.262 -12.289 -11.519 1.00 53.44 H new ATOM 0 HG22 VAL A 6 5.213 -11.555 -10.206 1.00 53.44 H new ATOM 0 HG23 VAL A 6 4.453 -10.521 -11.439 1.00 53.44 H new ATOM 89 N LYS A 7 9.545 -10.733 -12.255 1.00 34.23 N ATOM 90 CA LYS A 7 10.732 -10.676 -13.095 1.00 73.43 C ATOM 91 C LYS A 7 11.070 -12.048 -13.679 1.00 53.11 C ATOM 92 O LYS A 7 11.345 -12.168 -14.872 1.00 22.32 O ATOM 93 CB LYS A 7 11.923 -10.121 -12.302 1.00 25.50 C ATOM 94 CG LYS A 7 13.178 -9.912 -13.144 1.00 72.23 C ATOM 95 CD LYS A 7 12.938 -8.931 -14.283 1.00 44.41 C ATOM 96 CE LYS A 7 12.761 -7.506 -13.777 1.00 21.21 C ATOM 97 NZ LYS A 7 14.035 -6.923 -13.276 1.00 12.54 N ATOM 0 H LYS A 7 9.721 -10.994 -11.285 1.00 34.23 H new ATOM 0 HA LYS A 7 10.520 -10.004 -13.927 1.00 73.43 H new ATOM 0 HB2 LYS A 7 11.637 -9.171 -11.851 1.00 25.50 H new ATOM 0 HB3 LYS A 7 12.154 -10.805 -11.485 1.00 25.50 H new ATOM 0 HG2 LYS A 7 13.984 -9.542 -12.510 1.00 72.23 H new ATOM 0 HG3 LYS A 7 13.506 -10.868 -13.551 1.00 72.23 H new ATOM 0 HD2 LYS A 7 13.778 -8.968 -14.977 1.00 44.41 H new ATOM 0 HD3 LYS A 7 12.050 -9.231 -14.840 1.00 44.41 H new ATOM 0 HE2 LYS A 7 12.370 -6.883 -14.582 1.00 21.21 H new ATOM 0 HE3 LYS A 7 12.020 -7.496 -12.978 1.00 21.21 H new ATOM 0 HZ1 LYS A 7 13.906 -5.906 -13.101 1.00 12.54 H new ATOM 0 HZ2 LYS A 7 14.308 -7.395 -12.390 1.00 12.54 H new ATOM 0 HZ3 LYS A 7 14.783 -7.060 -13.986 1.00 12.54 H new ATOM 111 N TRP A 8 11.041 -13.079 -12.843 1.00 13.40 N ATOM 112 CA TRP A 8 11.395 -14.425 -13.282 1.00 2.10 C ATOM 113 C TRP A 8 10.980 -15.440 -12.221 1.00 3.41 C ATOM 114 O TRP A 8 10.647 -15.057 -11.103 1.00 22.51 O ATOM 115 CB TRP A 8 12.908 -14.503 -13.534 1.00 23.54 C ATOM 116 CG TRP A 8 13.331 -15.703 -14.324 1.00 11.23 C ATOM 117 CD1 TRP A 8 12.989 -15.992 -15.611 1.00 50.04 C ATOM 118 CD2 TRP A 8 14.184 -16.763 -13.884 1.00 12.25 C ATOM 119 NE1 TRP A 8 13.571 -17.173 -15.997 1.00 52.40 N ATOM 120 CE2 TRP A 8 14.310 -17.667 -14.956 1.00 72.20 C ATOM 121 CE3 TRP A 8 14.852 -17.040 -12.687 1.00 72.35 C ATOM 122 CZ2 TRP A 8 15.078 -18.824 -14.868 1.00 24.54 C ATOM 123 CZ3 TRP A 8 15.615 -18.189 -12.601 1.00 5.44 C ATOM 124 CH2 TRP A 8 15.721 -19.070 -13.685 1.00 24.22 C ATOM 0 H TRP A 8 10.777 -13.010 -11.860 1.00 13.40 H new ATOM 0 HA TRP A 8 10.870 -14.655 -14.209 1.00 2.10 H new ATOM 0 HB2 TRP A 8 13.225 -13.603 -14.061 1.00 23.54 H new ATOM 0 HB3 TRP A 8 13.426 -14.510 -12.575 1.00 23.54 H new ATOM 0 HD1 TRP A 8 12.353 -15.381 -16.235 1.00 50.04 H new ATOM 0 HE1 TRP A 8 13.469 -17.612 -16.912 1.00 52.40 H new ATOM 0 HE3 TRP A 8 14.773 -16.368 -11.845 1.00 72.35 H new ATOM 0 HZ2 TRP A 8 15.164 -19.503 -15.703 1.00 24.54 H new ATOM 0 HZ3 TRP A 8 16.138 -18.411 -11.683 1.00 5.44 H new ATOM 0 HH2 TRP A 8 16.322 -19.962 -13.585 1.00 24.22 H new ATOM 135 N PHE A 9 10.987 -16.723 -12.568 1.00 74.11 N ATOM 136 CA PHE A 9 10.634 -17.771 -11.615 1.00 44.03 C ATOM 137 C PHE A 9 11.236 -19.119 -12.025 1.00 70.00 C ATOM 138 O PHE A 9 10.837 -19.722 -13.015 1.00 63.44 O ATOM 139 CB PHE A 9 9.105 -17.875 -11.450 1.00 12.14 C ATOM 140 CG PHE A 9 8.339 -18.128 -12.726 1.00 45.03 C ATOM 141 CD1 PHE A 9 8.129 -17.110 -13.645 1.00 62.00 C ATOM 142 CD2 PHE A 9 7.820 -19.384 -12.999 1.00 15.31 C ATOM 143 CE1 PHE A 9 7.422 -17.342 -14.809 1.00 44.33 C ATOM 144 CE2 PHE A 9 7.112 -19.621 -14.161 1.00 52.51 C ATOM 145 CZ PHE A 9 6.914 -18.598 -15.066 1.00 24.10 C ATOM 0 H PHE A 9 11.232 -17.062 -13.498 1.00 74.11 H new ATOM 0 HA PHE A 9 11.058 -17.499 -10.649 1.00 44.03 H new ATOM 0 HB2 PHE A 9 8.885 -18.678 -10.747 1.00 12.14 H new ATOM 0 HB3 PHE A 9 8.740 -16.951 -11.002 1.00 12.14 H new ATOM 0 HD1 PHE A 9 8.523 -16.124 -13.448 1.00 62.00 H new ATOM 0 HD2 PHE A 9 7.971 -20.188 -12.294 1.00 15.31 H new ATOM 0 HE1 PHE A 9 7.267 -16.541 -15.517 1.00 44.33 H new ATOM 0 HE2 PHE A 9 6.714 -20.605 -14.361 1.00 52.51 H new ATOM 0 HZ PHE A 9 6.361 -18.781 -15.976 1.00 24.10 H new ATOM 155 N ASN A 10 12.212 -19.586 -11.262 1.00 12.52 N ATOM 156 CA ASN A 10 12.810 -20.887 -11.519 1.00 71.40 C ATOM 157 C ASN A 10 11.935 -21.998 -10.941 1.00 31.32 C ATOM 158 O ASN A 10 12.183 -22.520 -9.849 1.00 13.44 O ATOM 159 CB ASN A 10 14.247 -20.958 -10.979 1.00 42.00 C ATOM 160 CG ASN A 10 14.391 -20.474 -9.546 1.00 43.32 C ATOM 161 OD1 ASN A 10 14.457 -21.401 -8.604 1.00 12.00 O flip ATOM 162 ND2 ASN A 10 14.479 -19.272 -9.292 1.00 61.42 N flip ATOM 0 H ASN A 10 12.605 -19.087 -10.464 1.00 12.52 H new ATOM 0 HA ASN A 10 12.868 -21.031 -12.598 1.00 71.40 H new ATOM 0 HB2 ASN A 10 14.597 -21.988 -11.041 1.00 42.00 H new ATOM 0 HB3 ASN A 10 14.896 -20.361 -11.621 1.00 42.00 H new ATOM 0 HD21 ASN A 10 14.424 -18.586 -10.045 1.00 61.42 H new ATOM 0 HD22 ASN A 10 14.607 -18.962 -8.329 1.00 61.42 H new ATOM 169 N ALA A 11 10.894 -22.341 -11.694 1.00 33.22 N ATOM 170 CA ALA A 11 9.899 -23.322 -11.267 1.00 0.14 C ATOM 171 C ALA A 11 10.518 -24.692 -11.008 1.00 50.20 C ATOM 172 O ALA A 11 9.984 -25.480 -10.231 1.00 44.54 O ATOM 173 CB ALA A 11 8.802 -23.434 -12.314 1.00 71.53 C ATOM 0 H ALA A 11 10.716 -21.947 -12.618 1.00 33.22 H new ATOM 0 HA ALA A 11 9.475 -22.973 -10.325 1.00 0.14 H new ATOM 0 HB1 ALA A 11 8.063 -24.167 -11.990 1.00 71.53 H new ATOM 0 HB2 ALA A 11 8.320 -22.465 -12.441 1.00 71.53 H new ATOM 0 HB3 ALA A 11 9.235 -23.751 -13.263 1.00 71.53 H new ATOM 179 N GLU A 12 11.650 -24.962 -11.651 1.00 43.12 N ATOM 180 CA GLU A 12 12.339 -26.241 -11.495 1.00 2.15 C ATOM 181 C GLU A 12 12.744 -26.476 -10.038 1.00 15.22 C ATOM 182 O GLU A 12 12.726 -27.609 -9.554 1.00 13.22 O ATOM 183 CB GLU A 12 13.578 -26.281 -12.391 1.00 62.05 C ATOM 184 CG GLU A 12 14.290 -27.626 -12.392 1.00 24.02 C ATOM 185 CD GLU A 12 15.756 -27.509 -12.040 1.00 65.44 C ATOM 186 OE1 GLU A 12 16.560 -27.149 -12.924 1.00 54.42 O ATOM 187 OE2 GLU A 12 16.114 -27.768 -10.874 1.00 31.04 O ATOM 0 H GLU A 12 12.111 -24.311 -12.287 1.00 43.12 H new ATOM 0 HA GLU A 12 11.652 -27.034 -11.791 1.00 2.15 H new ATOM 0 HB2 GLU A 12 13.285 -26.034 -13.412 1.00 62.05 H new ATOM 0 HB3 GLU A 12 14.276 -25.511 -12.064 1.00 62.05 H new ATOM 0 HG2 GLU A 12 13.802 -28.292 -11.681 1.00 24.02 H new ATOM 0 HG3 GLU A 12 14.192 -28.084 -13.376 1.00 24.02 H new ATOM 194 N LYS A 13 13.104 -25.402 -9.343 1.00 64.10 N ATOM 195 CA LYS A 13 13.547 -25.503 -7.958 1.00 2.22 C ATOM 196 C LYS A 13 12.550 -24.844 -7.008 1.00 21.30 C ATOM 197 O LYS A 13 12.733 -24.866 -5.788 1.00 42.22 O ATOM 198 CB LYS A 13 14.936 -24.880 -7.795 1.00 75.20 C ATOM 199 CG LYS A 13 16.040 -25.717 -8.422 1.00 13.44 C ATOM 200 CD LYS A 13 17.389 -25.024 -8.345 1.00 75.30 C ATOM 201 CE LYS A 13 18.517 -25.940 -8.801 1.00 4.42 C ATOM 202 NZ LYS A 13 18.323 -26.431 -10.193 1.00 4.11 N ATOM 0 H LYS A 13 13.098 -24.453 -9.716 1.00 64.10 H new ATOM 0 HA LYS A 13 13.605 -26.560 -7.700 1.00 2.22 H new ATOM 0 HB2 LYS A 13 14.939 -23.888 -8.247 1.00 75.20 H new ATOM 0 HB3 LYS A 13 15.146 -24.747 -6.734 1.00 75.20 H new ATOM 0 HG2 LYS A 13 16.097 -26.680 -7.915 1.00 13.44 H new ATOM 0 HG3 LYS A 13 15.795 -25.919 -9.465 1.00 13.44 H new ATOM 0 HD2 LYS A 13 17.374 -24.128 -8.965 1.00 75.30 H new ATOM 0 HD3 LYS A 13 17.574 -24.700 -7.321 1.00 75.30 H new ATOM 0 HE2 LYS A 13 19.464 -25.405 -8.736 1.00 4.42 H new ATOM 0 HE3 LYS A 13 18.585 -26.792 -8.125 1.00 4.42 H new ATOM 0 HZ1 LYS A 13 19.183 -26.922 -10.511 1.00 4.11 H new ATOM 0 HZ2 LYS A 13 17.518 -27.089 -10.220 1.00 4.11 H new ATOM 0 HZ3 LYS A 13 18.132 -25.625 -10.822 1.00 4.11 H new ATOM 216 N GLY A 14 11.505 -24.249 -7.575 1.00 2.11 N ATOM 217 CA GLY A 14 10.433 -23.694 -6.769 1.00 45.21 C ATOM 218 C GLY A 14 10.771 -22.342 -6.171 1.00 1.45 C ATOM 219 O GLY A 14 10.531 -22.108 -4.985 1.00 23.24 O ATOM 0 H GLY A 14 11.382 -24.141 -8.582 1.00 2.11 H new ATOM 0 HA2 GLY A 14 9.538 -23.598 -7.384 1.00 45.21 H new ATOM 0 HA3 GLY A 14 10.195 -24.390 -5.965 1.00 45.21 H new ATOM 223 N PHE A 15 11.318 -21.448 -6.986 1.00 70.32 N ATOM 224 CA PHE A 15 11.647 -20.099 -6.533 1.00 55.24 C ATOM 225 C PHE A 15 11.440 -19.111 -7.666 1.00 32.43 C ATOM 226 O PHE A 15 11.078 -19.500 -8.772 1.00 74.32 O ATOM 227 CB PHE A 15 13.096 -20.007 -6.035 1.00 75.44 C ATOM 228 CG PHE A 15 13.357 -20.724 -4.741 1.00 24.24 C ATOM 229 CD1 PHE A 15 12.914 -20.193 -3.540 1.00 43.12 C ATOM 230 CD2 PHE A 15 14.052 -21.922 -4.724 1.00 32.34 C ATOM 231 CE1 PHE A 15 13.159 -20.844 -2.349 1.00 51.22 C ATOM 232 CE2 PHE A 15 14.299 -22.577 -3.534 1.00 34.30 C ATOM 233 CZ PHE A 15 13.851 -22.038 -2.345 1.00 32.12 C ATOM 0 H PHE A 15 11.544 -21.631 -7.964 1.00 70.32 H new ATOM 0 HA PHE A 15 10.985 -19.857 -5.701 1.00 55.24 H new ATOM 0 HB2 PHE A 15 13.756 -20.414 -6.801 1.00 75.44 H new ATOM 0 HB3 PHE A 15 13.359 -18.956 -5.913 1.00 75.44 H new ATOM 0 HD1 PHE A 15 12.371 -19.259 -3.537 1.00 43.12 H new ATOM 0 HD2 PHE A 15 14.404 -22.348 -5.652 1.00 32.34 H new ATOM 0 HE1 PHE A 15 12.809 -20.419 -1.420 1.00 51.22 H new ATOM 0 HE2 PHE A 15 14.842 -23.510 -3.534 1.00 34.30 H new ATOM 0 HZ PHE A 15 14.042 -22.550 -1.413 1.00 32.12 H new ATOM 243 N GLY A 16 11.661 -17.839 -7.385 1.00 14.54 N ATOM 244 CA GLY A 16 11.601 -16.831 -8.418 1.00 51.14 C ATOM 245 C GLY A 16 12.020 -15.473 -7.908 1.00 43.40 C ATOM 246 O GLY A 16 12.418 -15.338 -6.750 1.00 42.52 O ATOM 0 H GLY A 16 11.882 -17.485 -6.454 1.00 14.54 H new ATOM 0 HA2 GLY A 16 12.247 -17.122 -9.247 1.00 51.14 H new ATOM 0 HA3 GLY A 16 10.586 -16.774 -8.810 1.00 51.14 H new ATOM 250 N PHE A 17 11.918 -14.466 -8.764 1.00 24.54 N ATOM 251 CA PHE A 17 12.296 -13.109 -8.400 1.00 53.45 C ATOM 252 C PHE A 17 11.210 -12.123 -8.817 1.00 45.33 C ATOM 253 O PHE A 17 10.692 -12.187 -9.937 1.00 32.21 O ATOM 254 CB PHE A 17 13.620 -12.713 -9.066 1.00 34.23 C ATOM 255 CG PHE A 17 14.767 -13.633 -8.753 1.00 55.02 C ATOM 256 CD1 PHE A 17 15.466 -13.513 -7.563 1.00 75.41 C ATOM 257 CD2 PHE A 17 15.145 -14.617 -9.653 1.00 41.20 C ATOM 258 CE1 PHE A 17 16.521 -14.358 -7.274 1.00 61.22 C ATOM 259 CE2 PHE A 17 16.199 -15.465 -9.370 1.00 30.25 C ATOM 260 CZ PHE A 17 16.887 -15.336 -8.180 1.00 62.34 C ATOM 0 H PHE A 17 11.575 -14.565 -9.719 1.00 24.54 H new ATOM 0 HA PHE A 17 12.419 -13.077 -7.317 1.00 53.45 H new ATOM 0 HB2 PHE A 17 13.476 -12.685 -10.146 1.00 34.23 H new ATOM 0 HB3 PHE A 17 13.883 -11.703 -8.753 1.00 34.23 H new ATOM 0 HD1 PHE A 17 15.183 -12.750 -6.853 1.00 75.41 H new ATOM 0 HD2 PHE A 17 14.610 -14.722 -10.585 1.00 41.20 H new ATOM 0 HE1 PHE A 17 17.058 -14.254 -6.343 1.00 61.22 H new ATOM 0 HE2 PHE A 17 16.484 -16.228 -10.079 1.00 30.25 H new ATOM 0 HZ PHE A 17 17.710 -15.998 -7.957 1.00 62.34 H new ATOM 270 N ILE A 18 10.875 -11.216 -7.916 1.00 64.13 N ATOM 271 CA ILE A 18 9.917 -10.159 -8.198 1.00 10.34 C ATOM 272 C ILE A 18 10.503 -8.822 -7.755 1.00 1.13 C ATOM 273 O ILE A 18 11.262 -8.765 -6.784 1.00 63.43 O ATOM 274 CB ILE A 18 8.558 -10.422 -7.497 1.00 42.14 C ATOM 275 CG1 ILE A 18 7.934 -11.714 -8.037 1.00 52.24 C ATOM 276 CG2 ILE A 18 7.604 -9.249 -7.688 1.00 23.23 C ATOM 277 CD1 ILE A 18 6.575 -12.034 -7.453 1.00 43.33 C ATOM 0 H ILE A 18 11.258 -11.190 -6.971 1.00 64.13 H new ATOM 0 HA ILE A 18 9.726 -10.136 -9.271 1.00 10.34 H new ATOM 0 HB ILE A 18 8.739 -10.533 -6.428 1.00 42.14 H new ATOM 0 HG12 ILE A 18 7.843 -11.636 -9.120 1.00 52.24 H new ATOM 0 HG13 ILE A 18 8.610 -12.544 -7.833 1.00 52.24 H new ATOM 0 HG21 ILE A 18 6.660 -9.462 -7.186 1.00 23.23 H new ATOM 0 HG22 ILE A 18 8.046 -8.348 -7.263 1.00 23.23 H new ATOM 0 HG23 ILE A 18 7.423 -9.097 -8.752 1.00 23.23 H new ATOM 0 HD11 ILE A 18 6.202 -12.962 -7.886 1.00 43.33 H new ATOM 0 HD12 ILE A 18 6.661 -12.147 -6.372 1.00 43.33 H new ATOM 0 HD13 ILE A 18 5.882 -11.224 -7.680 1.00 43.33 H new ATOM 289 N GLU A 19 10.178 -7.754 -8.469 1.00 13.44 N ATOM 290 CA GLU A 19 10.791 -6.468 -8.197 1.00 24.05 C ATOM 291 C GLU A 19 9.876 -5.558 -7.385 1.00 45.15 C ATOM 292 O GLU A 19 8.707 -5.360 -7.720 1.00 2.44 O ATOM 293 CB GLU A 19 11.198 -5.774 -9.503 1.00 24.13 C ATOM 294 CG GLU A 19 10.052 -5.511 -10.466 1.00 73.12 C ATOM 295 CD GLU A 19 10.472 -4.647 -11.636 1.00 71.34 C ATOM 296 OE1 GLU A 19 10.944 -5.198 -12.650 1.00 3.43 O ATOM 297 OE2 GLU A 19 10.344 -3.408 -11.540 1.00 64.41 O ATOM 0 H GLU A 19 9.501 -7.754 -9.232 1.00 13.44 H new ATOM 0 HA GLU A 19 11.683 -6.660 -7.601 1.00 24.05 H new ATOM 0 HB2 GLU A 19 11.676 -4.825 -9.261 1.00 24.13 H new ATOM 0 HB3 GLU A 19 11.945 -6.387 -10.007 1.00 24.13 H new ATOM 0 HG2 GLU A 19 9.668 -6.461 -10.838 1.00 73.12 H new ATOM 0 HG3 GLU A 19 9.236 -5.024 -9.932 1.00 73.12 H new ATOM 304 N ARG A 20 10.415 -5.038 -6.291 1.00 31.42 N ATOM 305 CA ARG A 20 9.776 -3.958 -5.560 1.00 43.31 C ATOM 306 C ARG A 20 10.441 -2.658 -5.977 1.00 74.04 C ATOM 307 O ARG A 20 11.587 -2.668 -6.419 1.00 30.35 O ATOM 308 CB ARG A 20 9.906 -4.150 -4.044 1.00 65.30 C ATOM 309 CG ARG A 20 9.174 -5.373 -3.512 1.00 42.35 C ATOM 310 CD ARG A 20 9.416 -5.569 -2.019 1.00 14.14 C ATOM 311 NE ARG A 20 8.809 -4.515 -1.205 1.00 64.04 N ATOM 312 CZ ARG A 20 9.452 -3.829 -0.261 1.00 52.23 C ATOM 313 NH1 ARG A 20 10.747 -4.028 -0.042 1.00 2.22 N ATOM 314 NH2 ARG A 20 8.787 -2.939 0.459 1.00 2.14 N ATOM 0 H ARG A 20 11.299 -5.351 -5.890 1.00 31.42 H new ATOM 0 HA ARG A 20 8.711 -3.944 -5.793 1.00 43.31 H new ATOM 0 HB2 ARG A 20 10.962 -4.231 -3.787 1.00 65.30 H new ATOM 0 HB3 ARG A 20 9.523 -3.262 -3.541 1.00 65.30 H new ATOM 0 HG2 ARG A 20 8.105 -5.266 -3.697 1.00 42.35 H new ATOM 0 HG3 ARG A 20 9.504 -6.259 -4.054 1.00 42.35 H new ATOM 0 HD2 ARG A 20 9.014 -6.535 -1.714 1.00 14.14 H new ATOM 0 HD3 ARG A 20 10.489 -5.596 -1.830 1.00 14.14 H new ATOM 0 HE ARG A 20 7.828 -4.291 -1.372 1.00 64.04 H new ATOM 0 HH11 ARG A 20 11.259 -4.712 -0.599 1.00 2.22 H new ATOM 0 HH12 ARG A 20 11.229 -3.497 0.683 1.00 2.22 H new ATOM 0 HH21 ARG A 20 7.793 -2.785 0.288 1.00 2.14 H new ATOM 0 HH22 ARG A 20 9.268 -2.408 1.185 1.00 2.14 H new ATOM 328 N GLU A 21 9.748 -1.542 -5.821 1.00 44.34 N ATOM 329 CA GLU A 21 10.255 -0.264 -6.311 1.00 30.34 C ATOM 330 C GLU A 21 11.441 0.239 -5.487 1.00 14.02 C ATOM 331 O GLU A 21 12.089 1.221 -5.851 1.00 14.34 O ATOM 332 CB GLU A 21 9.141 0.777 -6.335 1.00 63.12 C ATOM 333 CG GLU A 21 7.980 0.379 -7.228 1.00 3.03 C ATOM 334 CD GLU A 21 7.008 1.511 -7.461 1.00 45.01 C ATOM 335 OE1 GLU A 21 7.246 2.315 -8.385 1.00 51.03 O ATOM 336 OE2 GLU A 21 6.003 1.602 -6.731 1.00 52.34 O ATOM 0 H GLU A 21 8.838 -1.491 -5.362 1.00 44.34 H new ATOM 0 HA GLU A 21 10.613 -0.425 -7.328 1.00 30.34 H new ATOM 0 HB2 GLU A 21 8.775 0.934 -5.320 1.00 63.12 H new ATOM 0 HB3 GLU A 21 9.547 1.729 -6.678 1.00 63.12 H new ATOM 0 HG2 GLU A 21 8.366 0.034 -8.187 1.00 3.03 H new ATOM 0 HG3 GLU A 21 7.452 -0.461 -6.777 1.00 3.03 H new ATOM 343 N ASN A 22 11.720 -0.433 -4.378 1.00 12.52 N ATOM 344 CA ASN A 22 12.873 -0.096 -3.553 1.00 32.32 C ATOM 345 C ASN A 22 13.911 -1.213 -3.600 1.00 14.51 C ATOM 346 O ASN A 22 14.980 -1.108 -3.000 1.00 75.12 O ATOM 347 CB ASN A 22 12.448 0.160 -2.103 1.00 13.14 C ATOM 348 CG ASN A 22 11.396 1.246 -1.986 1.00 32.44 C ATOM 349 OD1 ASN A 22 10.200 0.964 -1.957 1.00 41.23 O ATOM 350 ND2 ASN A 22 11.834 2.494 -1.938 1.00 1.32 N ATOM 0 H ASN A 22 11.164 -1.214 -4.029 1.00 12.52 H new ATOM 0 HA ASN A 22 13.317 0.816 -3.953 1.00 32.32 H new ATOM 0 HB2 ASN A 22 12.060 -0.764 -1.674 1.00 13.14 H new ATOM 0 HB3 ASN A 22 13.322 0.442 -1.516 1.00 13.14 H new ATOM 0 HD21 ASN A 22 11.170 3.265 -1.874 1.00 1.32 H new ATOM 0 HD22 ASN A 22 12.836 2.684 -1.965 1.00 1.32 H new ATOM 357 N GLY A 23 13.595 -2.273 -4.331 1.00 73.15 N ATOM 358 CA GLY A 23 14.472 -3.427 -4.390 1.00 12.34 C ATOM 359 C GLY A 23 13.954 -4.483 -5.345 1.00 33.31 C ATOM 360 O GLY A 23 12.997 -5.199 -5.035 1.00 64.31 O ATOM 0 H GLY A 23 12.744 -2.355 -4.887 1.00 73.15 H new ATOM 0 HA2 GLY A 23 15.467 -3.111 -4.703 1.00 12.34 H new ATOM 0 HA3 GLY A 23 14.573 -3.857 -3.394 1.00 12.34 H new ATOM 364 N ASP A 24 14.579 -4.574 -6.509 1.00 22.21 N ATOM 365 CA ASP A 24 14.142 -5.497 -7.553 1.00 24.33 C ATOM 366 C ASP A 24 14.894 -6.826 -7.479 1.00 2.00 C ATOM 367 O ASP A 24 15.540 -7.253 -8.436 1.00 44.13 O ATOM 368 CB ASP A 24 14.322 -4.854 -8.935 1.00 72.32 C ATOM 369 CG ASP A 24 15.767 -4.537 -9.267 1.00 31.53 C ATOM 370 OD1 ASP A 24 16.399 -3.757 -8.519 1.00 20.14 O ATOM 371 OD2 ASP A 24 16.281 -5.070 -10.276 1.00 61.44 O ATOM 0 H ASP A 24 15.396 -4.017 -6.758 1.00 22.21 H new ATOM 0 HA ASP A 24 13.085 -5.708 -7.393 1.00 24.33 H new ATOM 0 HB2 ASP A 24 13.921 -5.525 -9.695 1.00 72.32 H new ATOM 0 HB3 ASP A 24 13.737 -3.936 -8.979 1.00 72.32 H new ATOM 376 N ASP A 25 14.792 -7.486 -6.338 1.00 13.04 N ATOM 377 CA ASP A 25 15.450 -8.773 -6.136 1.00 74.30 C ATOM 378 C ASP A 25 14.828 -9.522 -4.963 1.00 70.52 C ATOM 379 O ASP A 25 15.523 -10.107 -4.131 1.00 44.45 O ATOM 380 CB ASP A 25 16.962 -8.588 -5.935 1.00 30.13 C ATOM 381 CG ASP A 25 17.323 -7.672 -4.779 1.00 12.01 C ATOM 382 OD1 ASP A 25 17.003 -6.465 -4.841 1.00 22.23 O ATOM 383 OD2 ASP A 25 17.973 -8.146 -3.820 1.00 3.21 O ATOM 0 H ASP A 25 14.260 -7.154 -5.534 1.00 13.04 H new ATOM 0 HA ASP A 25 15.303 -9.374 -7.033 1.00 74.30 H new ATOM 0 HB2 ASP A 25 17.418 -9.564 -5.768 1.00 30.13 H new ATOM 0 HB3 ASP A 25 17.394 -8.187 -6.852 1.00 30.13 H new ATOM 388 N VAL A 26 13.504 -9.525 -4.924 1.00 31.02 N ATOM 389 CA VAL A 26 12.770 -10.215 -3.876 1.00 44.31 C ATOM 390 C VAL A 26 12.550 -11.673 -4.264 1.00 64.14 C ATOM 391 O VAL A 26 12.112 -11.966 -5.379 1.00 62.30 O ATOM 392 CB VAL A 26 11.409 -9.538 -3.606 1.00 3.14 C ATOM 393 CG1 VAL A 26 10.662 -10.240 -2.480 1.00 34.12 C ATOM 394 CG2 VAL A 26 11.610 -8.071 -3.274 1.00 64.24 C ATOM 0 H VAL A 26 12.914 -9.054 -5.610 1.00 31.02 H new ATOM 0 HA VAL A 26 13.364 -10.166 -2.963 1.00 44.31 H new ATOM 0 HB VAL A 26 10.805 -9.616 -4.510 1.00 3.14 H new ATOM 0 HG11 VAL A 26 9.707 -9.742 -2.311 1.00 34.12 H new ATOM 0 HG12 VAL A 26 10.486 -11.280 -2.754 1.00 34.12 H new ATOM 0 HG13 VAL A 26 11.258 -10.201 -1.568 1.00 34.12 H new ATOM 0 HG21 VAL A 26 10.643 -7.605 -3.086 1.00 64.24 H new ATOM 0 HG22 VAL A 26 12.235 -7.981 -2.386 1.00 64.24 H new ATOM 0 HG23 VAL A 26 12.096 -7.572 -4.112 1.00 64.24 H new ATOM 404 N PHE A 27 12.854 -12.577 -3.343 1.00 3.35 N ATOM 405 CA PHE A 27 12.747 -14.006 -3.599 1.00 4.12 C ATOM 406 C PHE A 27 11.314 -14.476 -3.395 1.00 1.32 C ATOM 407 O PHE A 27 10.784 -14.421 -2.282 1.00 54.22 O ATOM 408 CB PHE A 27 13.681 -14.779 -2.664 1.00 3.13 C ATOM 409 CG PHE A 27 15.100 -14.285 -2.679 1.00 12.00 C ATOM 410 CD1 PHE A 27 15.989 -14.723 -3.646 1.00 11.43 C ATOM 411 CD2 PHE A 27 15.544 -13.379 -1.726 1.00 4.04 C ATOM 412 CE1 PHE A 27 17.293 -14.270 -3.665 1.00 33.31 C ATOM 413 CE2 PHE A 27 16.850 -12.921 -1.740 1.00 40.15 C ATOM 414 CZ PHE A 27 17.725 -13.368 -2.712 1.00 52.23 C ATOM 0 H PHE A 27 13.179 -12.343 -2.405 1.00 3.35 H new ATOM 0 HA PHE A 27 13.037 -14.195 -4.633 1.00 4.12 H new ATOM 0 HB2 PHE A 27 13.295 -14.716 -1.647 1.00 3.13 H new ATOM 0 HB3 PHE A 27 13.670 -15.832 -2.944 1.00 3.13 H new ATOM 0 HD1 PHE A 27 15.658 -15.428 -4.395 1.00 11.43 H new ATOM 0 HD2 PHE A 27 14.863 -13.027 -0.965 1.00 4.04 H new ATOM 0 HE1 PHE A 27 17.975 -14.621 -4.425 1.00 33.31 H new ATOM 0 HE2 PHE A 27 17.185 -12.216 -0.993 1.00 40.15 H new ATOM 0 HZ PHE A 27 18.745 -13.013 -2.726 1.00 52.23 H new ATOM 424 N VAL A 28 10.685 -14.930 -4.466 1.00 75.12 N ATOM 425 CA VAL A 28 9.318 -15.413 -4.382 1.00 24.03 C ATOM 426 C VAL A 28 9.284 -16.935 -4.372 1.00 11.02 C ATOM 427 O VAL A 28 10.117 -17.595 -4.992 1.00 12.21 O ATOM 428 CB VAL A 28 8.427 -14.864 -5.531 1.00 13.45 C ATOM 429 CG1 VAL A 28 8.842 -15.422 -6.880 1.00 54.24 C ATOM 430 CG2 VAL A 28 6.956 -15.157 -5.273 1.00 54.32 C ATOM 0 H VAL A 28 11.096 -14.974 -5.398 1.00 75.12 H new ATOM 0 HA VAL A 28 8.908 -15.040 -3.443 1.00 24.03 H new ATOM 0 HB VAL A 28 8.569 -13.784 -5.555 1.00 13.45 H new ATOM 0 HG11 VAL A 28 8.195 -15.014 -7.657 1.00 54.24 H new ATOM 0 HG12 VAL A 28 9.876 -15.145 -7.086 1.00 54.24 H new ATOM 0 HG13 VAL A 28 8.753 -16.508 -6.867 1.00 54.24 H new ATOM 0 HG21 VAL A 28 6.357 -14.761 -6.093 1.00 54.32 H new ATOM 0 HG22 VAL A 28 6.807 -16.234 -5.201 1.00 54.32 H new ATOM 0 HG23 VAL A 28 6.649 -14.685 -4.339 1.00 54.32 H new ATOM 440 N HIS A 29 8.327 -17.478 -3.638 1.00 5.21 N ATOM 441 CA HIS A 29 8.122 -18.913 -3.572 1.00 61.13 C ATOM 442 C HIS A 29 6.649 -19.218 -3.828 1.00 23.25 C ATOM 443 O HIS A 29 5.788 -18.369 -3.585 1.00 21.11 O ATOM 444 CB HIS A 29 8.599 -19.487 -2.222 1.00 20.52 C ATOM 445 CG HIS A 29 7.899 -18.948 -1.003 1.00 51.14 C ATOM 446 ND1 HIS A 29 7.534 -17.686 -0.666 1.00 43.21 N flip ATOM 447 CD2 HIS A 29 7.528 -19.742 0.062 1.00 65.30 C flip ATOM 448 CE1 HIS A 29 6.959 -17.745 0.578 1.00 54.44 C flip ATOM 449 NE2 HIS A 29 6.969 -18.994 0.995 1.00 33.44 N flip ATOM 0 H HIS A 29 7.673 -16.937 -3.073 1.00 5.21 H new ATOM 0 HA HIS A 29 8.721 -19.398 -4.342 1.00 61.13 H new ATOM 0 HB2 HIS A 29 8.473 -20.569 -2.243 1.00 20.52 H new ATOM 0 HB3 HIS A 29 9.667 -19.293 -2.122 1.00 20.52 H new ATOM 0 HD2 HIS A 29 7.673 -20.811 0.123 1.00 65.30 H new ATOM 0 HE1 HIS A 29 6.562 -16.903 1.127 1.00 54.44 H new ATOM 0 HE2 HIS A 29 6.606 -19.327 1.888 1.00 33.44 H new ATOM 458 N PHE A 30 6.365 -20.425 -4.301 1.00 22.24 N ATOM 459 CA PHE A 30 5.030 -20.779 -4.779 1.00 54.45 C ATOM 460 C PHE A 30 3.997 -20.812 -3.656 1.00 11.44 C ATOM 461 O PHE A 30 2.796 -20.795 -3.916 1.00 50.02 O ATOM 462 CB PHE A 30 5.060 -22.125 -5.506 1.00 33.55 C ATOM 463 CG PHE A 30 5.701 -22.060 -6.864 1.00 64.33 C ATOM 464 CD1 PHE A 30 4.951 -21.712 -7.977 1.00 51.02 C ATOM 465 CD2 PHE A 30 7.046 -22.346 -7.030 1.00 72.34 C ATOM 466 CE1 PHE A 30 5.532 -21.649 -9.229 1.00 11.21 C ATOM 467 CE2 PHE A 30 7.631 -22.284 -8.281 1.00 41.03 C ATOM 468 CZ PHE A 30 6.873 -21.936 -9.381 1.00 24.34 C ATOM 0 H PHE A 30 7.046 -21.182 -4.365 1.00 22.24 H new ATOM 0 HA PHE A 30 4.726 -19.998 -5.476 1.00 54.45 H new ATOM 0 HB2 PHE A 30 5.599 -22.848 -4.893 1.00 33.55 H new ATOM 0 HB3 PHE A 30 4.040 -22.494 -5.612 1.00 33.55 H new ATOM 0 HD1 PHE A 30 3.901 -21.488 -7.864 1.00 51.02 H new ATOM 0 HD2 PHE A 30 7.644 -22.620 -6.173 1.00 72.34 H new ATOM 0 HE1 PHE A 30 4.937 -21.375 -10.088 1.00 11.21 H new ATOM 0 HE2 PHE A 30 8.681 -22.508 -8.398 1.00 41.03 H new ATOM 0 HZ PHE A 30 7.329 -21.888 -10.359 1.00 24.34 H new ATOM 478 N SER A 31 4.455 -20.850 -2.414 1.00 5.43 N ATOM 479 CA SER A 31 3.554 -20.801 -1.273 1.00 34.02 C ATOM 480 C SER A 31 2.910 -19.418 -1.142 1.00 62.32 C ATOM 481 O SER A 31 1.885 -19.261 -0.483 1.00 2.15 O ATOM 482 CB SER A 31 4.314 -21.145 0.003 1.00 4.42 C ATOM 483 OG SER A 31 4.996 -22.377 -0.135 1.00 0.24 O ATOM 0 H SER A 31 5.443 -20.915 -2.171 1.00 5.43 H new ATOM 0 HA SER A 31 2.762 -21.533 -1.430 1.00 34.02 H new ATOM 0 HB2 SER A 31 5.027 -20.353 0.232 1.00 4.42 H new ATOM 0 HB3 SER A 31 3.620 -21.200 0.841 1.00 4.42 H new ATOM 0 HG SER A 31 5.479 -22.578 0.694 1.00 0.24 H new ATOM 489 N ALA A 32 3.521 -18.422 -1.780 1.00 24.00 N ATOM 490 CA ALA A 32 3.013 -17.054 -1.737 1.00 35.14 C ATOM 491 C ALA A 32 2.054 -16.798 -2.895 1.00 52.33 C ATOM 492 O ALA A 32 1.350 -15.781 -2.930 1.00 53.42 O ATOM 493 CB ALA A 32 4.169 -16.066 -1.779 1.00 25.44 C ATOM 0 H ALA A 32 4.370 -18.538 -2.334 1.00 24.00 H new ATOM 0 HA ALA A 32 2.466 -16.917 -0.804 1.00 35.14 H new ATOM 0 HB1 ALA A 32 3.779 -15.049 -1.746 1.00 25.44 H new ATOM 0 HB2 ALA A 32 4.821 -16.232 -0.922 1.00 25.44 H new ATOM 0 HB3 ALA A 32 4.736 -16.208 -2.699 1.00 25.44 H new ATOM 499 N ILE A 33 2.029 -17.733 -3.836 1.00 24.40 N ATOM 500 CA ILE A 33 1.178 -17.620 -5.007 1.00 44.44 C ATOM 501 C ILE A 33 -0.269 -17.884 -4.616 1.00 24.21 C ATOM 502 O ILE A 33 -0.548 -18.776 -3.813 1.00 42.24 O ATOM 503 CB ILE A 33 1.604 -18.610 -6.115 1.00 43.05 C ATOM 504 CG1 ILE A 33 3.085 -18.422 -6.472 1.00 24.10 C ATOM 505 CG2 ILE A 33 0.737 -18.438 -7.352 1.00 44.10 C ATOM 506 CD1 ILE A 33 3.423 -17.046 -7.009 1.00 21.23 C ATOM 0 H ILE A 33 2.593 -18.582 -3.808 1.00 24.40 H new ATOM 0 HA ILE A 33 1.279 -16.608 -5.400 1.00 44.44 H new ATOM 0 HB ILE A 33 1.467 -19.622 -5.734 1.00 43.05 H new ATOM 0 HG12 ILE A 33 3.688 -18.612 -5.584 1.00 24.10 H new ATOM 0 HG13 ILE A 33 3.366 -19.169 -7.214 1.00 24.10 H new ATOM 0 HG21 ILE A 33 1.054 -19.144 -8.119 1.00 44.10 H new ATOM 0 HG22 ILE A 33 -0.305 -18.625 -7.095 1.00 44.10 H new ATOM 0 HG23 ILE A 33 0.840 -17.421 -7.730 1.00 44.10 H new ATOM 0 HD11 ILE A 33 4.488 -16.996 -7.237 1.00 21.23 H new ATOM 0 HD12 ILE A 33 2.849 -16.858 -7.916 1.00 21.23 H new ATOM 0 HD13 ILE A 33 3.176 -16.293 -6.261 1.00 21.23 H new ATOM 518 N GLN A 34 -1.177 -17.091 -5.163 1.00 15.40 N ATOM 519 CA GLN A 34 -2.590 -17.229 -4.858 1.00 52.51 C ATOM 520 C GLN A 34 -3.141 -18.522 -5.445 1.00 31.12 C ATOM 521 O GLN A 34 -2.665 -19.004 -6.477 1.00 11.41 O ATOM 522 CB GLN A 34 -3.377 -16.039 -5.415 1.00 61.03 C ATOM 523 CG GLN A 34 -3.415 -15.998 -6.935 1.00 55.14 C ATOM 524 CD GLN A 34 -4.314 -14.905 -7.475 1.00 73.34 C ATOM 525 OE1 GLN A 34 -5.286 -14.506 -6.835 1.00 60.42 O ATOM 526 NE2 GLN A 34 -4.007 -14.426 -8.669 1.00 22.53 N ATOM 0 H GLN A 34 -0.959 -16.344 -5.822 1.00 15.40 H new ATOM 0 HA GLN A 34 -2.700 -17.255 -3.774 1.00 52.51 H new ATOM 0 HB2 GLN A 34 -4.398 -16.078 -5.034 1.00 61.03 H new ATOM 0 HB3 GLN A 34 -2.934 -15.115 -5.045 1.00 61.03 H new ATOM 0 HG2 GLN A 34 -2.404 -15.850 -7.314 1.00 55.14 H new ATOM 0 HG3 GLN A 34 -3.758 -16.962 -7.311 1.00 55.14 H new ATOM 0 HE21 GLN A 34 -3.192 -14.783 -9.168 1.00 22.53 H new ATOM 0 HE22 GLN A 34 -4.585 -13.699 -9.091 1.00 22.53 H new ATOM 535 N GLY A 35 -4.129 -19.086 -4.776 1.00 22.24 N ATOM 536 CA GLY A 35 -4.821 -20.234 -5.316 1.00 23.51 C ATOM 537 C GLY A 35 -6.022 -19.805 -6.129 1.00 60.43 C ATOM 538 O GLY A 35 -6.380 -18.625 -6.110 1.00 35.22 O ATOM 0 H GLY A 35 -4.466 -18.770 -3.867 1.00 22.24 H new ATOM 0 HA2 GLY A 35 -4.141 -20.813 -5.941 1.00 23.51 H new ATOM 0 HA3 GLY A 35 -5.141 -20.887 -4.504 1.00 23.51 H new ATOM 542 N ASP A 36 -6.639 -20.753 -6.834 1.00 72.33 N ATOM 543 CA ASP A 36 -7.822 -20.482 -7.659 1.00 64.42 C ATOM 544 C ASP A 36 -7.450 -19.700 -8.916 1.00 74.53 C ATOM 545 O ASP A 36 -7.003 -18.553 -8.850 1.00 74.21 O ATOM 546 CB ASP A 36 -8.895 -19.726 -6.862 1.00 44.22 C ATOM 547 CG ASP A 36 -10.096 -19.343 -7.702 1.00 51.51 C ATOM 548 OD1 ASP A 36 -10.048 -18.295 -8.380 1.00 1.55 O ATOM 549 OD2 ASP A 36 -11.100 -20.080 -7.673 1.00 2.53 O ATOM 0 H ASP A 36 -6.337 -21.727 -6.851 1.00 72.33 H new ATOM 0 HA ASP A 36 -8.234 -21.445 -7.962 1.00 64.42 H new ATOM 0 HB2 ASP A 36 -9.225 -20.346 -6.028 1.00 44.22 H new ATOM 0 HB3 ASP A 36 -8.455 -18.825 -6.435 1.00 44.22 H new ATOM 554 N GLY A 37 -7.635 -20.332 -10.065 1.00 10.23 N ATOM 555 CA GLY A 37 -7.355 -19.680 -11.325 1.00 45.24 C ATOM 556 C GLY A 37 -5.880 -19.656 -11.651 1.00 3.35 C ATOM 557 O GLY A 37 -5.274 -20.702 -11.895 1.00 2.20 O ATOM 0 H GLY A 37 -7.976 -21.290 -10.146 1.00 10.23 H new ATOM 0 HA2 GLY A 37 -7.891 -20.194 -12.123 1.00 45.24 H new ATOM 0 HA3 GLY A 37 -7.733 -18.658 -11.293 1.00 45.24 H new ATOM 561 N PHE A 38 -5.296 -18.469 -11.631 1.00 41.04 N ATOM 562 CA PHE A 38 -3.901 -18.304 -12.006 1.00 62.01 C ATOM 563 C PHE A 38 -2.981 -18.648 -10.843 1.00 55.11 C ATOM 564 O PHE A 38 -2.624 -17.784 -10.044 1.00 45.41 O ATOM 565 CB PHE A 38 -3.633 -16.872 -12.480 1.00 33.34 C ATOM 566 CG PHE A 38 -4.448 -16.471 -13.677 1.00 11.23 C ATOM 567 CD1 PHE A 38 -4.010 -16.765 -14.958 1.00 24.41 C ATOM 568 CD2 PHE A 38 -5.650 -15.799 -13.520 1.00 43.32 C ATOM 569 CE1 PHE A 38 -4.758 -16.398 -16.061 1.00 31.35 C ATOM 570 CE2 PHE A 38 -6.402 -15.429 -14.619 1.00 2.53 C ATOM 571 CZ PHE A 38 -5.955 -15.729 -15.891 1.00 35.14 C ATOM 0 H PHE A 38 -5.766 -17.606 -11.359 1.00 41.04 H new ATOM 0 HA PHE A 38 -3.693 -18.990 -12.827 1.00 62.01 H new ATOM 0 HB2 PHE A 38 -3.841 -16.183 -11.662 1.00 33.34 H new ATOM 0 HB3 PHE A 38 -2.575 -16.770 -12.721 1.00 33.34 H new ATOM 0 HD1 PHE A 38 -3.074 -17.286 -15.096 1.00 24.41 H new ATOM 0 HD2 PHE A 38 -6.003 -15.562 -12.527 1.00 43.32 H new ATOM 0 HE1 PHE A 38 -4.407 -16.634 -17.055 1.00 31.35 H new ATOM 0 HE2 PHE A 38 -7.337 -14.906 -14.483 1.00 2.53 H new ATOM 0 HZ PHE A 38 -6.540 -15.441 -16.752 1.00 35.14 H new ATOM 581 N LYS A 39 -2.613 -19.919 -10.744 1.00 62.44 N ATOM 582 CA LYS A 39 -1.693 -20.370 -9.707 1.00 25.33 C ATOM 583 C LYS A 39 -0.257 -20.369 -10.231 1.00 54.24 C ATOM 584 O LYS A 39 0.638 -21.000 -9.669 1.00 32.41 O ATOM 585 CB LYS A 39 -2.112 -21.753 -9.171 1.00 5.34 C ATOM 586 CG LYS A 39 -2.483 -22.784 -10.238 1.00 12.23 C ATOM 587 CD LYS A 39 -1.260 -23.420 -10.882 1.00 1.53 C ATOM 588 CE LYS A 39 -1.652 -24.549 -11.825 1.00 54.52 C ATOM 589 NZ LYS A 39 -0.466 -25.247 -12.388 1.00 42.31 N ATOM 0 H LYS A 39 -2.938 -20.656 -11.369 1.00 62.44 H new ATOM 0 HA LYS A 39 -1.736 -19.674 -8.870 1.00 25.33 H new ATOM 0 HB2 LYS A 39 -1.295 -22.154 -8.571 1.00 5.34 H new ATOM 0 HB3 LYS A 39 -2.964 -21.623 -8.504 1.00 5.34 H new ATOM 0 HG2 LYS A 39 -3.099 -23.562 -9.788 1.00 12.23 H new ATOM 0 HG3 LYS A 39 -3.087 -22.304 -11.008 1.00 12.23 H new ATOM 0 HD2 LYS A 39 -0.701 -22.663 -11.432 1.00 1.53 H new ATOM 0 HD3 LYS A 39 -0.598 -23.805 -10.107 1.00 1.53 H new ATOM 0 HE2 LYS A 39 -2.274 -25.267 -11.291 1.00 54.52 H new ATOM 0 HE3 LYS A 39 -2.256 -24.147 -12.639 1.00 54.52 H new ATOM 0 HZ1 LYS A 39 -0.780 -26.008 -13.024 1.00 42.31 H new ATOM 0 HZ2 LYS A 39 0.116 -24.569 -12.920 1.00 42.31 H new ATOM 0 HZ3 LYS A 39 0.097 -25.654 -11.614 1.00 42.31 H new ATOM 603 N SER A 40 -0.055 -19.643 -11.321 1.00 0.03 N ATOM 604 CA SER A 40 1.264 -19.422 -11.886 1.00 44.33 C ATOM 605 C SER A 40 1.298 -18.049 -12.550 1.00 43.01 C ATOM 606 O SER A 40 0.328 -17.640 -13.193 1.00 1.02 O ATOM 607 CB SER A 40 1.608 -20.524 -12.889 1.00 42.43 C ATOM 608 OG SER A 40 1.635 -21.797 -12.257 1.00 5.22 O ATOM 0 H SER A 40 -0.807 -19.189 -11.840 1.00 0.03 H new ATOM 0 HA SER A 40 2.011 -19.453 -11.093 1.00 44.33 H new ATOM 0 HB2 SER A 40 0.874 -20.529 -13.695 1.00 42.43 H new ATOM 0 HB3 SER A 40 2.578 -20.318 -13.342 1.00 42.43 H new ATOM 0 HG SER A 40 1.855 -22.486 -12.918 1.00 5.22 H new ATOM 614 N LEU A 41 2.399 -17.332 -12.381 1.00 61.24 N ATOM 615 CA LEU A 41 2.485 -15.957 -12.850 1.00 43.03 C ATOM 616 C LEU A 41 3.389 -15.843 -14.065 1.00 42.31 C ATOM 617 O LEU A 41 4.464 -16.441 -14.109 1.00 61.12 O ATOM 618 CB LEU A 41 3.012 -15.050 -11.740 1.00 33.41 C ATOM 619 CG LEU A 41 2.150 -14.989 -10.481 1.00 43.11 C ATOM 620 CD1 LEU A 41 2.797 -14.084 -9.448 1.00 12.12 C ATOM 621 CD2 LEU A 41 0.745 -14.507 -10.815 1.00 42.13 C ATOM 0 H LEU A 41 3.243 -17.678 -11.924 1.00 61.24 H new ATOM 0 HA LEU A 41 1.481 -15.643 -13.134 1.00 43.03 H new ATOM 0 HB2 LEU A 41 4.010 -15.388 -11.461 1.00 33.41 H new ATOM 0 HB3 LEU A 41 3.117 -14.041 -12.138 1.00 33.41 H new ATOM 0 HG LEU A 41 2.072 -15.993 -10.063 1.00 43.11 H new ATOM 0 HD11 LEU A 41 2.174 -14.048 -8.555 1.00 12.12 H new ATOM 0 HD12 LEU A 41 3.781 -14.474 -9.188 1.00 12.12 H new ATOM 0 HD13 LEU A 41 2.901 -13.080 -9.858 1.00 12.12 H new ATOM 0 HD21 LEU A 41 0.147 -14.471 -9.905 1.00 42.13 H new ATOM 0 HD22 LEU A 41 0.797 -13.511 -11.255 1.00 42.13 H new ATOM 0 HD23 LEU A 41 0.284 -15.194 -11.525 1.00 42.13 H new ATOM 633 N ASP A 42 2.942 -15.074 -15.045 1.00 51.45 N ATOM 634 CA ASP A 42 3.743 -14.786 -16.225 1.00 52.32 C ATOM 635 C ASP A 42 4.683 -13.618 -15.947 1.00 63.10 C ATOM 636 O ASP A 42 4.243 -12.520 -15.578 1.00 63.15 O ATOM 637 CB ASP A 42 2.840 -14.449 -17.416 1.00 1.13 C ATOM 638 CG ASP A 42 1.945 -15.604 -17.826 1.00 42.12 C ATOM 639 OD1 ASP A 42 2.404 -16.470 -18.598 1.00 52.41 O ATOM 640 OD2 ASP A 42 0.776 -15.651 -17.380 1.00 4.11 O ATOM 0 H ASP A 42 2.021 -14.635 -15.046 1.00 51.45 H new ATOM 0 HA ASP A 42 4.331 -15.671 -16.468 1.00 52.32 H new ATOM 0 HB2 ASP A 42 2.221 -13.588 -17.163 1.00 1.13 H new ATOM 0 HB3 ASP A 42 3.460 -14.158 -18.264 1.00 1.13 H new ATOM 645 N GLU A 43 5.975 -13.851 -16.119 1.00 30.05 N ATOM 646 CA GLU A 43 6.963 -12.812 -15.885 1.00 72.34 C ATOM 647 C GLU A 43 6.737 -11.645 -16.838 1.00 64.44 C ATOM 648 O GLU A 43 6.440 -11.833 -18.016 1.00 74.44 O ATOM 649 CB GLU A 43 8.396 -13.369 -15.980 1.00 74.14 C ATOM 650 CG GLU A 43 8.668 -14.287 -17.168 1.00 4.42 C ATOM 651 CD GLU A 43 8.936 -13.541 -18.460 1.00 50.04 C ATOM 652 OE1 GLU A 43 9.983 -12.867 -18.555 1.00 25.35 O ATOM 653 OE2 GLU A 43 8.118 -13.651 -19.394 1.00 21.33 O ATOM 0 H GLU A 43 6.362 -14.746 -16.418 1.00 30.05 H new ATOM 0 HA GLU A 43 6.841 -12.439 -14.868 1.00 72.34 H new ATOM 0 HB2 GLU A 43 9.091 -12.530 -16.025 1.00 74.14 H new ATOM 0 HB3 GLU A 43 8.616 -13.916 -15.063 1.00 74.14 H new ATOM 0 HG2 GLU A 43 9.525 -14.920 -16.939 1.00 4.42 H new ATOM 0 HG3 GLU A 43 7.813 -14.948 -17.310 1.00 4.42 H new ATOM 660 N GLY A 44 6.829 -10.441 -16.309 1.00 5.21 N ATOM 661 CA GLY A 44 6.572 -9.266 -17.103 1.00 74.24 C ATOM 662 C GLY A 44 5.286 -8.567 -16.706 1.00 35.51 C ATOM 663 O GLY A 44 5.136 -7.367 -16.938 1.00 4.21 O ATOM 0 H GLY A 44 7.079 -10.256 -15.338 1.00 5.21 H new ATOM 0 HA2 GLY A 44 7.406 -8.572 -16.999 1.00 74.24 H new ATOM 0 HA3 GLY A 44 6.520 -9.547 -18.155 1.00 74.24 H new ATOM 667 N GLN A 45 4.347 -9.299 -16.106 1.00 3.25 N ATOM 668 CA GLN A 45 3.089 -8.683 -15.694 1.00 34.41 C ATOM 669 C GLN A 45 3.230 -8.041 -14.318 1.00 53.23 C ATOM 670 O GLN A 45 4.028 -8.487 -13.486 1.00 65.01 O ATOM 671 CB GLN A 45 1.936 -9.695 -15.697 1.00 44.41 C ATOM 672 CG GLN A 45 1.998 -10.712 -14.573 1.00 33.53 C ATOM 673 CD GLN A 45 0.855 -11.701 -14.626 1.00 33.34 C ATOM 674 OE1 GLN A 45 -0.243 -11.384 -15.086 1.00 65.03 O ATOM 675 NE2 GLN A 45 1.104 -12.908 -14.153 1.00 53.14 N ATOM 0 H GLN A 45 4.430 -10.294 -15.899 1.00 3.25 H new ATOM 0 HA GLN A 45 2.851 -7.906 -16.421 1.00 34.41 H new ATOM 0 HB2 GLN A 45 0.992 -9.154 -15.630 1.00 44.41 H new ATOM 0 HB3 GLN A 45 1.934 -10.223 -16.650 1.00 44.41 H new ATOM 0 HG2 GLN A 45 2.944 -11.251 -14.626 1.00 33.53 H new ATOM 0 HG3 GLN A 45 1.981 -10.192 -13.615 1.00 33.53 H new ATOM 0 HE21 GLN A 45 2.028 -13.129 -13.781 1.00 53.14 H new ATOM 0 HE22 GLN A 45 0.373 -13.619 -14.160 1.00 53.14 H new ATOM 684 N ALA A 46 2.461 -6.987 -14.095 1.00 14.03 N ATOM 685 CA ALA A 46 2.503 -6.259 -12.840 1.00 40.11 C ATOM 686 C ALA A 46 1.418 -6.759 -11.896 1.00 44.41 C ATOM 687 O ALA A 46 0.295 -7.058 -12.317 1.00 14.52 O ATOM 688 CB ALA A 46 2.348 -4.766 -13.087 1.00 65.43 C ATOM 0 H ALA A 46 1.796 -6.616 -14.773 1.00 14.03 H new ATOM 0 HA ALA A 46 3.472 -6.433 -12.372 1.00 40.11 H new ATOM 0 HB1 ALA A 46 2.382 -4.234 -12.136 1.00 65.43 H new ATOM 0 HB2 ALA A 46 3.159 -4.417 -13.727 1.00 65.43 H new ATOM 0 HB3 ALA A 46 1.392 -4.575 -13.576 1.00 65.43 H new ATOM 694 N VAL A 47 1.765 -6.863 -10.622 1.00 2.44 N ATOM 695 CA VAL A 47 0.840 -7.338 -9.608 1.00 24.15 C ATOM 696 C VAL A 47 1.032 -6.577 -8.301 1.00 10.21 C ATOM 697 O VAL A 47 2.136 -6.122 -7.989 1.00 0.31 O ATOM 698 CB VAL A 47 1.009 -8.854 -9.327 1.00 1.45 C ATOM 699 CG1 VAL A 47 0.570 -9.689 -10.522 1.00 73.04 C ATOM 700 CG2 VAL A 47 2.448 -9.178 -8.947 1.00 60.33 C ATOM 0 H VAL A 47 2.690 -6.622 -10.265 1.00 2.44 H new ATOM 0 HA VAL A 47 -0.162 -7.164 -9.999 1.00 24.15 H new ATOM 0 HB VAL A 47 0.366 -9.108 -8.485 1.00 1.45 H new ATOM 0 HG11 VAL A 47 0.700 -10.747 -10.294 1.00 73.04 H new ATOM 0 HG12 VAL A 47 -0.480 -9.491 -10.738 1.00 73.04 H new ATOM 0 HG13 VAL A 47 1.175 -9.428 -11.390 1.00 73.04 H new ATOM 0 HG21 VAL A 47 2.542 -10.247 -8.755 1.00 60.33 H new ATOM 0 HG22 VAL A 47 3.112 -8.897 -9.764 1.00 60.33 H new ATOM 0 HG23 VAL A 47 2.721 -8.623 -8.050 1.00 60.33 H new ATOM 710 N THR A 48 -0.048 -6.423 -7.558 1.00 41.21 N ATOM 711 CA THR A 48 0.029 -5.917 -6.207 1.00 23.01 C ATOM 712 C THR A 48 0.573 -7.036 -5.326 1.00 31.32 C ATOM 713 O THR A 48 0.153 -8.187 -5.446 1.00 62.51 O ATOM 714 CB THR A 48 -1.356 -5.450 -5.720 1.00 40.45 C ATOM 715 OG1 THR A 48 -1.883 -4.479 -6.641 1.00 3.41 O ATOM 716 CG2 THR A 48 -1.280 -4.844 -4.326 1.00 25.13 C ATOM 0 H THR A 48 -0.993 -6.644 -7.873 1.00 41.21 H new ATOM 0 HA THR A 48 0.689 -5.051 -6.161 1.00 23.01 H new ATOM 0 HB THR A 48 -2.013 -6.319 -5.674 1.00 40.45 H new ATOM 0 HG1 THR A 48 -2.765 -4.182 -6.334 1.00 3.41 H new ATOM 0 HG21 THR A 48 -2.274 -4.525 -4.013 1.00 25.13 H new ATOM 0 HG22 THR A 48 -0.901 -5.588 -3.626 1.00 25.13 H new ATOM 0 HG23 THR A 48 -0.611 -3.984 -4.339 1.00 25.13 H new ATOM 724 N PHE A 49 1.515 -6.723 -4.467 1.00 43.02 N ATOM 725 CA PHE A 49 2.296 -7.770 -3.842 1.00 22.54 C ATOM 726 C PHE A 49 2.724 -7.391 -2.434 1.00 75.34 C ATOM 727 O PHE A 49 3.006 -6.224 -2.141 1.00 33.30 O ATOM 728 CB PHE A 49 3.513 -8.043 -4.724 1.00 11.51 C ATOM 729 CG PHE A 49 4.100 -9.401 -4.540 1.00 52.03 C ATOM 730 CD1 PHE A 49 3.304 -10.527 -4.649 1.00 41.12 C ATOM 731 CD2 PHE A 49 5.444 -9.555 -4.274 1.00 51.42 C ATOM 732 CE1 PHE A 49 3.841 -11.785 -4.494 1.00 11.42 C ATOM 733 CE2 PHE A 49 5.985 -10.809 -4.117 1.00 3.34 C ATOM 734 CZ PHE A 49 5.182 -11.927 -4.227 1.00 71.33 C ATOM 0 H PHE A 49 1.758 -5.773 -4.188 1.00 43.02 H new ATOM 0 HA PHE A 49 1.686 -8.668 -3.749 1.00 22.54 H new ATOM 0 HB2 PHE A 49 3.227 -7.920 -5.769 1.00 11.51 H new ATOM 0 HB3 PHE A 49 4.278 -7.296 -4.513 1.00 11.51 H new ATOM 0 HD1 PHE A 49 2.250 -10.418 -4.858 1.00 41.12 H new ATOM 0 HD2 PHE A 49 6.077 -8.684 -4.188 1.00 51.42 H new ATOM 0 HE1 PHE A 49 3.211 -12.658 -4.582 1.00 11.42 H new ATOM 0 HE2 PHE A 49 7.039 -10.920 -3.908 1.00 3.34 H new ATOM 0 HZ PHE A 49 5.607 -12.912 -4.103 1.00 71.33 H new ATOM 744 N ASP A 50 2.759 -8.378 -1.553 1.00 41.34 N ATOM 745 CA ASP A 50 3.185 -8.141 -0.182 1.00 53.14 C ATOM 746 C ASP A 50 4.589 -8.693 0.041 1.00 3.31 C ATOM 747 O ASP A 50 5.113 -9.434 -0.791 1.00 24.21 O ATOM 748 CB ASP A 50 2.194 -8.761 0.802 1.00 23.45 C ATOM 749 CG ASP A 50 2.410 -8.263 2.213 1.00 22.05 C ATOM 750 OD1 ASP A 50 2.699 -7.058 2.373 1.00 25.32 O ATOM 751 OD2 ASP A 50 2.305 -9.071 3.156 1.00 3.02 O ATOM 0 H ASP A 50 2.500 -9.343 -1.759 1.00 41.34 H new ATOM 0 HA ASP A 50 3.209 -7.066 -0.006 1.00 53.14 H new ATOM 0 HB2 ASP A 50 1.177 -8.528 0.487 1.00 23.45 H new ATOM 0 HB3 ASP A 50 2.294 -9.846 0.781 1.00 23.45 H new ATOM 756 N VAL A 51 5.203 -8.323 1.154 1.00 73.43 N ATOM 757 CA VAL A 51 6.561 -8.745 1.440 1.00 3.35 C ATOM 758 C VAL A 51 6.742 -9.039 2.928 1.00 21.33 C ATOM 759 O VAL A 51 6.253 -8.307 3.788 1.00 54.24 O ATOM 760 CB VAL A 51 7.588 -7.681 0.975 1.00 40.24 C ATOM 761 CG1 VAL A 51 7.373 -6.355 1.692 1.00 41.10 C ATOM 762 CG2 VAL A 51 9.013 -8.176 1.175 1.00 55.52 C ATOM 0 H VAL A 51 4.782 -7.733 1.871 1.00 73.43 H new ATOM 0 HA VAL A 51 6.743 -9.663 0.882 1.00 3.35 H new ATOM 0 HB VAL A 51 7.431 -7.515 -0.091 1.00 40.24 H new ATOM 0 HG11 VAL A 51 8.109 -5.630 1.344 1.00 41.10 H new ATOM 0 HG12 VAL A 51 6.370 -5.985 1.479 1.00 41.10 H new ATOM 0 HG13 VAL A 51 7.486 -6.500 2.766 1.00 41.10 H new ATOM 0 HG21 VAL A 51 9.714 -7.411 0.841 1.00 55.52 H new ATOM 0 HG22 VAL A 51 9.181 -8.385 2.232 1.00 55.52 H new ATOM 0 HG23 VAL A 51 9.167 -9.087 0.596 1.00 55.52 H new ATOM 772 N GLU A 52 7.422 -10.135 3.213 1.00 60.12 N ATOM 773 CA GLU A 52 7.759 -10.508 4.573 1.00 1.22 C ATOM 774 C GLU A 52 9.259 -10.376 4.777 1.00 74.53 C ATOM 775 O GLU A 52 10.037 -10.500 3.826 1.00 24.52 O ATOM 776 CB GLU A 52 7.316 -11.945 4.855 1.00 3.14 C ATOM 777 CG GLU A 52 5.826 -12.099 5.107 1.00 53.33 C ATOM 778 CD GLU A 52 5.414 -11.580 6.470 1.00 41.30 C ATOM 779 OE1 GLU A 52 6.114 -11.889 7.461 1.00 5.43 O ATOM 780 OE2 GLU A 52 4.377 -10.890 6.566 1.00 11.11 O ATOM 0 H GLU A 52 7.756 -10.791 2.507 1.00 60.12 H new ATOM 0 HA GLU A 52 7.240 -9.844 5.264 1.00 1.22 H new ATOM 0 HB2 GLU A 52 7.597 -12.573 4.009 1.00 3.14 H new ATOM 0 HB3 GLU A 52 7.860 -12.317 5.723 1.00 3.14 H new ATOM 0 HG2 GLU A 52 5.273 -11.564 4.335 1.00 53.33 H new ATOM 0 HG3 GLU A 52 5.553 -13.151 5.024 1.00 53.33 H new ATOM 787 N GLU A 53 9.669 -10.132 6.007 1.00 2.31 N ATOM 788 CA GLU A 53 11.079 -9.968 6.312 1.00 5.22 C ATOM 789 C GLU A 53 11.762 -11.327 6.405 1.00 23.33 C ATOM 790 O GLU A 53 11.398 -12.166 7.230 1.00 51.43 O ATOM 791 CB GLU A 53 11.252 -9.181 7.609 1.00 65.42 C ATOM 792 CG GLU A 53 10.701 -7.768 7.528 1.00 32.34 C ATOM 793 CD GLU A 53 11.349 -6.964 6.421 1.00 40.21 C ATOM 794 OE1 GLU A 53 12.491 -6.500 6.615 1.00 24.15 O ATOM 795 OE2 GLU A 53 10.725 -6.789 5.355 1.00 74.35 O ATOM 0 H GLU A 53 9.047 -10.043 6.811 1.00 2.31 H new ATOM 0 HA GLU A 53 11.550 -9.405 5.506 1.00 5.22 H new ATOM 0 HB2 GLU A 53 10.753 -9.713 8.419 1.00 65.42 H new ATOM 0 HB3 GLU A 53 12.311 -9.137 7.862 1.00 65.42 H new ATOM 0 HG2 GLU A 53 9.624 -7.809 7.363 1.00 32.34 H new ATOM 0 HG3 GLU A 53 10.858 -7.263 8.481 1.00 32.34 H new ATOM 802 N GLY A 54 12.747 -11.539 5.546 1.00 51.31 N ATOM 803 CA GLY A 54 13.406 -12.824 5.478 1.00 75.12 C ATOM 804 C GLY A 54 14.680 -12.876 6.292 1.00 72.31 C ATOM 805 O GLY A 54 15.159 -11.851 6.783 1.00 1.03 O ATOM 0 H GLY A 54 13.102 -10.841 4.893 1.00 51.31 H new ATOM 0 HA2 GLY A 54 12.723 -13.596 5.832 1.00 75.12 H new ATOM 0 HA3 GLY A 54 13.636 -13.054 4.438 1.00 75.12 H new ATOM 809 N GLN A 55 15.229 -14.075 6.427 1.00 41.30 N ATOM 810 CA GLN A 55 16.449 -14.286 7.194 1.00 41.04 C ATOM 811 C GLN A 55 17.647 -13.696 6.461 1.00 75.42 C ATOM 812 O GLN A 55 18.539 -13.102 7.069 1.00 20.55 O ATOM 813 CB GLN A 55 16.664 -15.780 7.422 1.00 1.22 C ATOM 814 CG GLN A 55 15.506 -16.462 8.133 1.00 11.31 C ATOM 815 CD GLN A 55 15.658 -17.967 8.177 1.00 34.03 C ATOM 816 OE1 GLN A 55 16.773 -18.491 8.191 1.00 3.40 O ATOM 817 NE2 GLN A 55 14.540 -18.672 8.194 1.00 72.33 N ATOM 0 H GLN A 55 14.845 -14.923 6.011 1.00 41.30 H new ATOM 0 HA GLN A 55 16.348 -13.785 8.157 1.00 41.04 H new ATOM 0 HB2 GLN A 55 16.825 -16.266 6.460 1.00 1.22 H new ATOM 0 HB3 GLN A 55 17.573 -15.922 8.007 1.00 1.22 H new ATOM 0 HG2 GLN A 55 15.432 -16.078 9.150 1.00 11.31 H new ATOM 0 HG3 GLN A 55 14.574 -16.209 7.628 1.00 11.31 H new ATOM 0 HE21 GLN A 55 13.637 -18.197 8.181 1.00 72.33 H new ATOM 0 HE22 GLN A 55 14.580 -19.691 8.220 1.00 72.33 H new ATOM 826 N ARG A 56 17.657 -13.865 5.149 1.00 30.53 N ATOM 827 CA ARG A 56 18.731 -13.349 4.318 1.00 13.24 C ATOM 828 C ARG A 56 18.261 -12.117 3.563 1.00 53.21 C ATOM 829 O ARG A 56 18.891 -11.060 3.614 1.00 51.04 O ATOM 830 CB ARG A 56 19.203 -14.425 3.338 1.00 44.13 C ATOM 831 CG ARG A 56 19.883 -15.602 4.016 1.00 35.14 C ATOM 832 CD ARG A 56 21.180 -15.172 4.676 1.00 51.55 C ATOM 833 NE ARG A 56 21.843 -16.273 5.369 1.00 41.02 N ATOM 834 CZ ARG A 56 22.813 -17.011 4.834 1.00 20.11 C ATOM 835 NH1 ARG A 56 23.160 -16.837 3.564 1.00 42.55 N ATOM 836 NH2 ARG A 56 23.419 -17.937 5.560 1.00 11.02 N ATOM 0 H ARG A 56 16.928 -14.359 4.634 1.00 30.53 H new ATOM 0 HA ARG A 56 19.568 -13.069 4.957 1.00 13.24 H new ATOM 0 HB2 ARG A 56 18.347 -14.788 2.769 1.00 44.13 H new ATOM 0 HB3 ARG A 56 19.894 -13.978 2.624 1.00 44.13 H new ATOM 0 HG2 ARG A 56 19.215 -16.032 4.763 1.00 35.14 H new ATOM 0 HG3 ARG A 56 20.085 -16.382 3.282 1.00 35.14 H new ATOM 0 HD2 ARG A 56 21.852 -14.765 3.920 1.00 51.55 H new ATOM 0 HD3 ARG A 56 20.975 -14.370 5.386 1.00 51.55 H new ATOM 0 HE ARG A 56 21.545 -16.490 6.320 1.00 41.02 H new ATOM 0 HH11 ARG A 56 22.683 -16.137 2.996 1.00 42.55 H new ATOM 0 HH12 ARG A 56 23.904 -17.404 3.156 1.00 42.55 H new ATOM 0 HH21 ARG A 56 23.143 -18.086 6.531 1.00 11.02 H new ATOM 0 HH22 ARG A 56 24.162 -18.502 5.149 1.00 11.02 H new ATOM 850 N GLY A 57 17.141 -12.263 2.881 1.00 43.10 N ATOM 851 CA GLY A 57 16.559 -11.164 2.144 1.00 44.23 C ATOM 852 C GLY A 57 15.050 -11.200 2.213 1.00 25.23 C ATOM 853 O GLY A 57 14.485 -12.167 2.730 1.00 32.31 O ATOM 0 H GLY A 57 16.617 -13.136 2.824 1.00 43.10 H new ATOM 0 HA2 GLY A 57 16.922 -10.219 2.548 1.00 44.23 H new ATOM 0 HA3 GLY A 57 16.880 -11.210 1.103 1.00 44.23 H new ATOM 857 N PRO A 58 14.367 -10.168 1.703 1.00 60.54 N ATOM 858 CA PRO A 58 12.905 -10.094 1.735 1.00 51.03 C ATOM 859 C PRO A 58 12.253 -11.295 1.058 1.00 63.10 C ATOM 860 O PRO A 58 12.560 -11.617 -0.093 1.00 74.21 O ATOM 861 CB PRO A 58 12.583 -8.805 0.965 1.00 21.44 C ATOM 862 CG PRO A 58 13.828 -8.471 0.215 1.00 3.21 C ATOM 863 CD PRO A 58 14.960 -8.995 1.047 1.00 35.22 C ATOM 0 HA PRO A 58 12.524 -10.095 2.756 1.00 51.03 H new ATOM 0 HB2 PRO A 58 11.743 -8.952 0.286 1.00 21.44 H new ATOM 0 HB3 PRO A 58 12.306 -8.000 1.645 1.00 21.44 H new ATOM 0 HG2 PRO A 58 13.824 -8.930 -0.773 1.00 3.21 H new ATOM 0 HG3 PRO A 58 13.918 -7.395 0.066 1.00 3.21 H new ATOM 0 HD2 PRO A 58 15.820 -9.266 0.435 1.00 35.22 H new ATOM 0 HD3 PRO A 58 15.304 -8.257 1.772 1.00 35.22 H new ATOM 871 N GLN A 59 11.367 -11.964 1.780 1.00 40.41 N ATOM 872 CA GLN A 59 10.643 -13.091 1.225 1.00 62.33 C ATOM 873 C GLN A 59 9.286 -12.624 0.724 1.00 65.41 C ATOM 874 O GLN A 59 8.586 -11.867 1.398 1.00 75.44 O ATOM 875 CB GLN A 59 10.487 -14.222 2.252 1.00 75.01 C ATOM 876 CG GLN A 59 9.862 -13.785 3.569 1.00 33.32 C ATOM 877 CD GLN A 59 9.559 -14.948 4.493 1.00 51.45 C ATOM 878 OE1 GLN A 59 10.517 -15.307 5.333 1.00 10.12 O flip ATOM 879 NE2 GLN A 59 8.469 -15.521 4.452 1.00 12.34 N flip ATOM 0 H GLN A 59 11.134 -11.745 2.749 1.00 40.41 H new ATOM 0 HA GLN A 59 11.216 -13.494 0.390 1.00 62.33 H new ATOM 0 HB2 GLN A 59 9.875 -15.012 1.816 1.00 75.01 H new ATOM 0 HB3 GLN A 59 11.468 -14.653 2.453 1.00 75.01 H new ATOM 0 HG2 GLN A 59 10.536 -13.093 4.073 1.00 33.32 H new ATOM 0 HG3 GLN A 59 8.940 -13.240 3.365 1.00 33.32 H new ATOM 0 HE21 GLN A 59 7.756 -15.214 3.790 1.00 12.34 H new ATOM 0 HE22 GLN A 59 8.279 -16.302 5.080 1.00 12.34 H new ATOM 888 N ALA A 60 8.931 -13.061 -0.465 1.00 54.32 N ATOM 889 CA ALA A 60 7.706 -12.621 -1.103 1.00 54.01 C ATOM 890 C ALA A 60 6.483 -13.303 -0.503 1.00 10.10 C ATOM 891 O ALA A 60 6.546 -14.470 -0.107 1.00 70.02 O ATOM 892 CB ALA A 60 7.787 -12.891 -2.586 1.00 43.20 C ATOM 0 H ALA A 60 9.477 -13.725 -1.014 1.00 54.32 H new ATOM 0 HA ALA A 60 7.596 -11.550 -0.932 1.00 54.01 H new ATOM 0 HB1 ALA A 60 6.866 -12.561 -3.067 1.00 43.20 H new ATOM 0 HB2 ALA A 60 8.632 -12.348 -3.009 1.00 43.20 H new ATOM 0 HB3 ALA A 60 7.921 -13.960 -2.755 1.00 43.20 H new ATOM 898 N ALA A 61 5.372 -12.574 -0.442 1.00 3.33 N ATOM 899 CA ALA A 61 4.133 -13.106 0.105 1.00 15.04 C ATOM 900 C ALA A 61 2.920 -12.412 -0.508 1.00 13.25 C ATOM 901 O ALA A 61 3.018 -11.271 -0.949 1.00 31.44 O ATOM 902 CB ALA A 61 4.117 -12.954 1.621 1.00 70.24 C ATOM 0 H ALA A 61 5.307 -11.609 -0.767 1.00 3.33 H new ATOM 0 HA ALA A 61 4.080 -14.166 -0.145 1.00 15.04 H new ATOM 0 HB1 ALA A 61 3.184 -13.356 2.017 1.00 70.24 H new ATOM 0 HB2 ALA A 61 4.958 -13.498 2.050 1.00 70.24 H new ATOM 0 HB3 ALA A 61 4.197 -11.899 1.882 1.00 70.24 H new ATOM 908 N ASN A 62 1.792 -13.121 -0.528 1.00 51.31 N ATOM 909 CA ASN A 62 0.504 -12.593 -0.999 1.00 43.55 C ATOM 910 C ASN A 62 0.583 -12.017 -2.401 1.00 14.03 C ATOM 911 O ASN A 62 0.931 -10.843 -2.587 1.00 11.04 O ATOM 912 CB ASN A 62 -0.046 -11.519 -0.061 1.00 25.41 C ATOM 913 CG ASN A 62 -0.132 -11.980 1.372 1.00 62.43 C ATOM 914 OD1 ASN A 62 0.916 -11.713 2.124 1.00 45.14 O flip ATOM 915 ND2 ASN A 62 -1.132 -12.555 1.798 1.00 72.43 N flip ATOM 0 H ASN A 62 1.742 -14.090 -0.215 1.00 51.31 H new ATOM 0 HA ASN A 62 -0.170 -13.450 -1.011 1.00 43.55 H new ATOM 0 HB2 ASN A 62 0.590 -10.636 -0.116 1.00 25.41 H new ATOM 0 HB3 ASN A 62 -1.037 -11.220 -0.401 1.00 25.41 H new ATOM 0 HD21 ASN A 62 -1.919 -12.739 1.175 1.00 72.43 H new ATOM 0 HD22 ASN A 62 -1.175 -12.848 2.774 1.00 72.43 H new ATOM 922 N VAL A 63 0.271 -12.846 -3.382 1.00 73.14 N ATOM 923 CA VAL A 63 0.110 -12.363 -4.738 1.00 54.44 C ATOM 924 C VAL A 63 -1.297 -11.803 -4.931 1.00 12.45 C ATOM 925 O VAL A 63 -2.283 -12.457 -4.594 1.00 24.04 O ATOM 926 CB VAL A 63 0.348 -13.472 -5.784 1.00 32.31 C ATOM 927 CG1 VAL A 63 0.205 -12.914 -7.190 1.00 75.34 C ATOM 928 CG2 VAL A 63 1.715 -14.109 -5.600 1.00 12.05 C ATOM 0 H VAL A 63 0.126 -13.849 -3.265 1.00 73.14 H new ATOM 0 HA VAL A 63 0.857 -11.583 -4.888 1.00 54.44 H new ATOM 0 HB VAL A 63 -0.407 -14.245 -5.638 1.00 32.31 H new ATOM 0 HG11 VAL A 63 0.376 -13.709 -7.916 1.00 75.34 H new ATOM 0 HG12 VAL A 63 -0.800 -12.512 -7.322 1.00 75.34 H new ATOM 0 HG13 VAL A 63 0.936 -12.120 -7.342 1.00 75.34 H new ATOM 0 HG21 VAL A 63 1.858 -14.887 -6.350 1.00 12.05 H new ATOM 0 HG22 VAL A 63 2.489 -13.350 -5.714 1.00 12.05 H new ATOM 0 HG23 VAL A 63 1.781 -14.548 -4.604 1.00 12.05 H new ATOM 938 N GLN A 64 -1.382 -10.597 -5.466 1.00 63.10 N ATOM 939 CA GLN A 64 -2.662 -9.957 -5.725 1.00 22.34 C ATOM 940 C GLN A 64 -2.620 -9.307 -7.106 1.00 44.23 C ATOM 941 O GLN A 64 -1.719 -8.531 -7.397 1.00 14.50 O ATOM 942 CB GLN A 64 -2.920 -8.921 -4.627 1.00 10.45 C ATOM 943 CG GLN A 64 -4.327 -8.354 -4.597 1.00 54.44 C ATOM 944 CD GLN A 64 -4.574 -7.527 -3.348 1.00 51.01 C ATOM 945 OE1 GLN A 64 -3.661 -6.903 -2.806 1.00 25.25 O ATOM 946 NE2 GLN A 64 -5.807 -7.527 -2.873 1.00 31.42 N ATOM 0 H GLN A 64 -0.572 -10.037 -5.732 1.00 63.10 H new ATOM 0 HA GLN A 64 -3.474 -10.684 -5.715 1.00 22.34 H new ATOM 0 HB2 GLN A 64 -2.708 -9.378 -3.660 1.00 10.45 H new ATOM 0 HB3 GLN A 64 -2.216 -8.098 -4.752 1.00 10.45 H new ATOM 0 HG2 GLN A 64 -4.489 -7.736 -5.480 1.00 54.44 H new ATOM 0 HG3 GLN A 64 -5.049 -9.170 -4.642 1.00 54.44 H new ATOM 0 HE21 GLN A 64 -6.537 -8.056 -3.350 1.00 31.42 H new ATOM 0 HE22 GLN A 64 -6.029 -6.998 -2.030 1.00 31.42 H new ATOM 955 N LYS A 65 -3.565 -9.634 -7.972 1.00 74.11 N ATOM 956 CA LYS A 65 -3.507 -9.145 -9.340 1.00 42.53 C ATOM 957 C LYS A 65 -3.791 -7.652 -9.422 1.00 20.12 C ATOM 958 O LYS A 65 -4.763 -7.151 -8.851 1.00 50.03 O ATOM 959 CB LYS A 65 -4.477 -9.899 -10.246 1.00 23.20 C ATOM 960 CG LYS A 65 -4.260 -9.596 -11.720 1.00 41.23 C ATOM 961 CD LYS A 65 -2.835 -9.934 -12.134 1.00 43.11 C ATOM 962 CE LYS A 65 -2.587 -9.667 -13.612 1.00 53.34 C ATOM 963 NZ LYS A 65 -2.443 -8.214 -13.914 1.00 45.34 N ATOM 0 H LYS A 65 -4.368 -10.225 -7.758 1.00 74.11 H new ATOM 0 HA LYS A 65 -2.489 -9.323 -9.687 1.00 42.53 H new ATOM 0 HB2 LYS A 65 -4.365 -10.970 -10.079 1.00 23.20 H new ATOM 0 HB3 LYS A 65 -5.500 -9.639 -9.973 1.00 23.20 H new ATOM 0 HG2 LYS A 65 -4.965 -10.170 -12.322 1.00 41.23 H new ATOM 0 HG3 LYS A 65 -4.460 -8.542 -11.913 1.00 41.23 H new ATOM 0 HD2 LYS A 65 -2.136 -9.347 -11.538 1.00 43.11 H new ATOM 0 HD3 LYS A 65 -2.635 -10.983 -11.917 1.00 43.11 H new ATOM 0 HE2 LYS A 65 -1.684 -10.191 -13.926 1.00 53.34 H new ATOM 0 HE3 LYS A 65 -3.412 -10.076 -14.195 1.00 53.34 H new ATOM 0 HZ1 LYS A 65 -2.777 -8.026 -14.881 1.00 45.34 H new ATOM 0 HZ2 LYS A 65 -3.008 -7.661 -13.238 1.00 45.34 H new ATOM 0 HZ3 LYS A 65 -1.443 -7.940 -13.834 1.00 45.34 H new ATOM 977 N ALA A 66 -2.919 -6.954 -10.133 1.00 21.20 N ATOM 978 CA ALA A 66 -3.120 -5.554 -10.443 1.00 10.30 C ATOM 979 C ALA A 66 -3.955 -5.433 -11.709 1.00 63.32 C ATOM 980 O ALA A 66 -5.057 -4.859 -11.646 1.00 31.22 O ATOM 981 CB ALA A 66 -1.782 -4.852 -10.616 1.00 32.32 C ATOM 982 OXT ALA A 66 -3.520 -5.965 -12.755 1.00 0.00 O ATOM 0 H ALA A 66 -2.055 -7.344 -10.509 1.00 21.20 H new ATOM 0 HA ALA A 66 -3.649 -5.075 -9.619 1.00 10.30 H new ATOM 0 HB1 ALA A 66 -1.950 -3.800 -10.849 1.00 32.32 H new ATOM 0 HB2 ALA A 66 -1.207 -4.932 -9.693 1.00 32.32 H new ATOM 0 HB3 ALA A 66 -1.228 -5.320 -11.430 1.00 32.32 H new