USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=10 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 29 HIS :FLIP no HE2:sc= -0.189 F(o=-1.7!,f=-0.15) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0388 USER MOD Set 2.1: A 3 GLN : amide:sc= -0.564! K(o=0.62!,f=-2.8) USER MOD Set 2.2: A 48 THR OG1 : rot -34:sc= 1.18 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -131:sc= 2.44 (180deg=-0.427) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.397 F(o=-0.95!,f=0.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.314 K(o=-0.31,f=-3.4!) USER MOD Single : A 34 GLN : amide:sc= 0.554 K(o=0.55,f=-2!) USER MOD Single : A 39 LYS NZ :NH3+ -165:sc= -0.0681 (180deg=-0.331) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -2.53 K(o=-2.5,f=-3.3!) USER MOD Single : A 55 GLN : amide:sc=-0.00435 X(o=-0.0043,f=-0.0043) USER MOD Single : A 59 GLN : amide:sc= 0.627 K(o=0.63,f=-2!) USER MOD Single : A 62 ASN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 65 LYS NZ :NH3+ 146:sc= 1.18 (180deg=0.287) USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 2.858 -4.174 -0.594 1.00 52.13 N ATOM 21 CA GLU A 2 3.616 -3.317 -1.493 1.00 61.41 C ATOM 22 C GLU A 2 3.174 -3.538 -2.933 1.00 74.34 C ATOM 23 O GLU A 2 2.781 -4.646 -3.307 1.00 44.24 O ATOM 24 CB GLU A 2 5.116 -3.593 -1.360 1.00 0.32 C ATOM 25 CG GLU A 2 5.893 -2.459 -0.708 1.00 71.22 C ATOM 26 CD GLU A 2 5.914 -1.202 -1.554 1.00 51.35 C ATOM 27 OE1 GLU A 2 6.833 -1.057 -2.388 1.00 1.42 O ATOM 28 OE2 GLU A 2 5.010 -0.356 -1.393 1.00 50.04 O ATOM 0 HA GLU A 2 3.425 -2.279 -1.219 1.00 61.41 H new ATOM 0 HB2 GLU A 2 5.258 -4.502 -0.775 1.00 0.32 H new ATOM 0 HB3 GLU A 2 5.530 -3.783 -2.350 1.00 0.32 H new ATOM 0 HG2 GLU A 2 5.451 -2.232 0.262 1.00 71.22 H new ATOM 0 HG3 GLU A 2 6.917 -2.785 -0.523 1.00 71.22 H new ATOM 35 N GLN A 3 3.233 -2.483 -3.730 1.00 42.20 N ATOM 36 CA GLN A 3 2.869 -2.562 -5.136 1.00 53.14 C ATOM 37 C GLN A 3 4.130 -2.607 -5.990 1.00 25.43 C ATOM 38 O GLN A 3 4.913 -1.657 -5.999 1.00 51.43 O ATOM 39 CB GLN A 3 2.002 -1.358 -5.523 1.00 25.14 C ATOM 40 CG GLN A 3 1.564 -1.353 -6.983 1.00 21.31 C ATOM 41 CD GLN A 3 0.776 -2.590 -7.366 1.00 11.03 C ATOM 42 OE1 GLN A 3 0.106 -3.193 -6.534 1.00 75.24 O ATOM 43 NE2 GLN A 3 0.842 -2.967 -8.632 1.00 34.11 N ATOM 0 H GLN A 3 3.531 -1.557 -3.425 1.00 42.20 H new ATOM 0 HA GLN A 3 2.294 -3.472 -5.309 1.00 53.14 H new ATOM 0 HB2 GLN A 3 1.116 -1.343 -4.888 1.00 25.14 H new ATOM 0 HB3 GLN A 3 2.557 -0.443 -5.318 1.00 25.14 H new ATOM 0 HG2 GLN A 3 0.956 -0.468 -7.172 1.00 21.31 H new ATOM 0 HG3 GLN A 3 2.444 -1.277 -7.621 1.00 21.31 H new ATOM 0 HE21 GLN A 3 1.411 -2.438 -9.293 1.00 34.11 H new ATOM 0 HE22 GLN A 3 0.324 -3.787 -8.948 1.00 34.11 H new ATOM 52 N GLY A 4 4.323 -3.703 -6.713 1.00 41.41 N ATOM 53 CA GLY A 4 5.544 -3.871 -7.471 1.00 61.21 C ATOM 54 C GLY A 4 5.336 -4.589 -8.786 1.00 43.30 C ATOM 55 O GLY A 4 4.205 -4.884 -9.175 1.00 12.32 O ATOM 0 H GLY A 4 3.659 -4.474 -6.787 1.00 41.41 H new ATOM 0 HA2 GLY A 4 5.981 -2.892 -7.665 1.00 61.21 H new ATOM 0 HA3 GLY A 4 6.263 -4.428 -6.870 1.00 61.21 H new ATOM 59 N THR A 5 6.435 -4.867 -9.468 1.00 71.10 N ATOM 60 CA THR A 5 6.395 -5.531 -10.756 1.00 35.13 C ATOM 61 C THR A 5 7.126 -6.871 -10.690 1.00 23.41 C ATOM 62 O THR A 5 8.235 -6.957 -10.153 1.00 72.31 O ATOM 63 CB THR A 5 7.037 -4.640 -11.838 1.00 23.11 C ATOM 64 OG1 THR A 5 6.411 -3.347 -11.831 1.00 10.45 O ATOM 65 CG2 THR A 5 6.902 -5.264 -13.219 1.00 24.33 C ATOM 0 H THR A 5 7.375 -4.639 -9.144 1.00 71.10 H new ATOM 0 HA THR A 5 5.352 -5.711 -11.016 1.00 35.13 H new ATOM 0 HB THR A 5 8.099 -4.541 -11.611 1.00 23.11 H new ATOM 0 HG1 THR A 5 6.821 -2.781 -12.518 1.00 10.45 H new ATOM 0 HG21 THR A 5 7.364 -4.612 -13.960 1.00 24.33 H new ATOM 0 HG22 THR A 5 7.398 -6.234 -13.230 1.00 24.33 H new ATOM 0 HG23 THR A 5 5.846 -5.394 -13.458 1.00 24.33 H new ATOM 73 N VAL A 6 6.492 -7.913 -11.209 1.00 61.42 N ATOM 74 CA VAL A 6 7.093 -9.240 -11.222 1.00 73.15 C ATOM 75 C VAL A 6 8.248 -9.289 -12.213 1.00 31.24 C ATOM 76 O VAL A 6 8.081 -8.954 -13.386 1.00 60.03 O ATOM 77 CB VAL A 6 6.065 -10.332 -11.591 1.00 43.33 C ATOM 78 CG1 VAL A 6 6.709 -11.710 -11.593 1.00 53.34 C ATOM 79 CG2 VAL A 6 4.883 -10.304 -10.636 1.00 5.02 C ATOM 0 H VAL A 6 5.562 -7.866 -11.626 1.00 61.42 H new ATOM 0 HA VAL A 6 7.459 -9.436 -10.214 1.00 73.15 H new ATOM 0 HB VAL A 6 5.703 -10.122 -12.598 1.00 43.33 H new ATOM 0 HG11 VAL A 6 5.963 -12.460 -11.856 1.00 53.34 H new ATOM 0 HG12 VAL A 6 7.519 -11.732 -12.322 1.00 53.34 H new ATOM 0 HG13 VAL A 6 7.108 -11.927 -10.602 1.00 53.34 H new ATOM 0 HG21 VAL A 6 4.172 -11.081 -10.915 1.00 5.02 H new ATOM 0 HG22 VAL A 6 5.233 -10.480 -9.619 1.00 5.02 H new ATOM 0 HG23 VAL A 6 4.396 -9.330 -10.689 1.00 5.02 H new ATOM 89 N LYS A 7 9.415 -9.699 -11.738 1.00 42.13 N ATOM 90 CA LYS A 7 10.577 -9.827 -12.600 1.00 15.12 C ATOM 91 C LYS A 7 10.517 -11.145 -13.357 1.00 23.51 C ATOM 92 O LYS A 7 10.431 -11.158 -14.584 1.00 13.32 O ATOM 93 CB LYS A 7 11.870 -9.756 -11.782 1.00 5.23 C ATOM 94 CG LYS A 7 13.131 -9.915 -12.621 1.00 23.04 C ATOM 95 CD LYS A 7 14.346 -10.222 -11.759 1.00 61.11 C ATOM 96 CE LYS A 7 14.714 -9.063 -10.849 1.00 72.34 C ATOM 97 NZ LYS A 7 15.227 -7.893 -11.608 1.00 51.25 N ATOM 0 H LYS A 7 9.581 -9.948 -10.763 1.00 42.13 H new ATOM 0 HA LYS A 7 10.572 -9.001 -13.311 1.00 15.12 H new ATOM 0 HB2 LYS A 7 11.908 -8.799 -11.261 1.00 5.23 H new ATOM 0 HB3 LYS A 7 11.851 -10.534 -11.019 1.00 5.23 H new ATOM 0 HG2 LYS A 7 12.987 -10.716 -13.346 1.00 23.04 H new ATOM 0 HG3 LYS A 7 13.309 -9.001 -13.188 1.00 23.04 H new ATOM 0 HD2 LYS A 7 14.146 -11.107 -11.154 1.00 61.11 H new ATOM 0 HD3 LYS A 7 15.194 -10.460 -12.401 1.00 61.11 H new ATOM 0 HE2 LYS A 7 13.839 -8.764 -10.272 1.00 72.34 H new ATOM 0 HE3 LYS A 7 15.470 -9.390 -10.135 1.00 72.34 H new ATOM 0 HZ1 LYS A 7 16.113 -7.561 -11.177 1.00 51.25 H new ATOM 0 HZ2 LYS A 7 15.405 -8.170 -12.595 1.00 51.25 H new ATOM 0 HZ3 LYS A 7 14.523 -7.128 -11.585 1.00 51.25 H new ATOM 111 N TRP A 8 10.546 -12.249 -12.607 1.00 24.32 N ATOM 112 CA TRP A 8 10.520 -13.590 -13.199 1.00 4.13 C ATOM 113 C TRP A 8 10.595 -14.642 -12.097 1.00 62.42 C ATOM 114 O TRP A 8 11.152 -14.385 -11.031 1.00 44.33 O ATOM 115 CB TRP A 8 11.690 -13.763 -14.186 1.00 34.22 C ATOM 116 CG TRP A 8 11.681 -15.064 -14.939 1.00 22.44 C ATOM 117 CD1 TRP A 8 10.591 -15.732 -15.422 1.00 1.03 C ATOM 118 CD2 TRP A 8 12.824 -15.841 -15.316 1.00 4.53 C ATOM 119 NE1 TRP A 8 10.988 -16.890 -16.047 1.00 72.45 N ATOM 120 CE2 TRP A 8 12.353 -16.973 -16.004 1.00 33.32 C ATOM 121 CE3 TRP A 8 14.204 -15.690 -15.136 1.00 25.35 C ATOM 122 CZ2 TRP A 8 13.209 -17.950 -16.508 1.00 34.34 C ATOM 123 CZ3 TRP A 8 15.052 -16.659 -15.639 1.00 35.12 C ATOM 124 CH2 TRP A 8 14.552 -17.774 -16.319 1.00 61.02 C ATOM 0 H TRP A 8 10.588 -12.241 -11.588 1.00 24.32 H new ATOM 0 HA TRP A 8 9.587 -13.717 -13.747 1.00 4.13 H new ATOM 0 HB2 TRP A 8 11.669 -12.942 -14.903 1.00 34.22 H new ATOM 0 HB3 TRP A 8 12.628 -13.682 -13.636 1.00 34.22 H new ATOM 0 HD1 TRP A 8 9.568 -15.399 -15.327 1.00 1.03 H new ATOM 0 HE1 TRP A 8 10.366 -17.576 -16.474 1.00 72.45 H new ATOM 0 HE3 TRP A 8 14.599 -14.832 -14.613 1.00 25.35 H new ATOM 0 HZ2 TRP A 8 12.826 -18.815 -17.029 1.00 34.34 H new ATOM 0 HZ3 TRP A 8 16.118 -16.553 -15.505 1.00 35.12 H new ATOM 0 HH2 TRP A 8 15.241 -18.512 -16.703 1.00 61.02 H new ATOM 135 N PHE A 9 10.018 -15.813 -12.345 1.00 42.13 N ATOM 136 CA PHE A 9 10.067 -16.901 -11.379 1.00 64.13 C ATOM 137 C PHE A 9 10.842 -18.091 -11.952 1.00 22.04 C ATOM 138 O PHE A 9 10.255 -19.052 -12.414 1.00 21.55 O ATOM 139 CB PHE A 9 8.638 -17.314 -10.960 1.00 5.52 C ATOM 140 CG PHE A 9 7.731 -17.728 -12.094 1.00 41.02 C ATOM 141 CD1 PHE A 9 7.279 -16.802 -13.022 1.00 12.41 C ATOM 142 CD2 PHE A 9 7.324 -19.047 -12.221 1.00 51.43 C ATOM 143 CE1 PHE A 9 6.445 -17.185 -14.054 1.00 3.45 C ATOM 144 CE2 PHE A 9 6.491 -19.436 -13.251 1.00 5.41 C ATOM 145 CZ PHE A 9 6.051 -18.503 -14.169 1.00 4.40 C ATOM 0 H PHE A 9 9.513 -16.031 -13.204 1.00 42.13 H new ATOM 0 HA PHE A 9 10.592 -16.556 -10.488 1.00 64.13 H new ATOM 0 HB2 PHE A 9 8.708 -18.140 -10.252 1.00 5.52 H new ATOM 0 HB3 PHE A 9 8.176 -16.480 -10.432 1.00 5.52 H new ATOM 0 HD1 PHE A 9 7.583 -15.769 -12.937 1.00 12.41 H new ATOM 0 HD2 PHE A 9 7.663 -19.780 -11.504 1.00 51.43 H new ATOM 0 HE1 PHE A 9 6.101 -16.454 -14.771 1.00 3.45 H new ATOM 0 HE2 PHE A 9 6.184 -20.468 -13.339 1.00 5.41 H new ATOM 0 HZ PHE A 9 5.399 -18.804 -14.976 1.00 4.40 H new ATOM 155 N ASN A 10 12.148 -18.114 -11.717 1.00 12.41 N ATOM 156 CA ASN A 10 13.084 -18.852 -12.576 1.00 13.53 C ATOM 157 C ASN A 10 12.742 -20.333 -12.615 1.00 4.41 C ATOM 158 O ASN A 10 13.200 -21.110 -11.792 1.00 42.32 O ATOM 159 CB ASN A 10 14.518 -18.679 -12.063 1.00 40.34 C ATOM 160 CG ASN A 10 14.810 -17.266 -11.597 1.00 30.51 C ATOM 161 OD1 ASN A 10 14.530 -16.998 -10.330 1.00 32.23 O flip ATOM 162 ND2 ASN A 10 15.283 -16.425 -12.362 1.00 32.53 N flip ATOM 0 H ASN A 10 12.591 -17.630 -10.936 1.00 12.41 H new ATOM 0 HA ASN A 10 13.001 -18.447 -13.585 1.00 13.53 H new ATOM 0 HB2 ASN A 10 14.690 -19.371 -11.239 1.00 40.34 H new ATOM 0 HB3 ASN A 10 15.217 -18.947 -12.855 1.00 40.34 H new ATOM 0 HD21 ASN A 10 15.484 -16.673 -13.331 1.00 32.53 H new ATOM 0 HD22 ASN A 10 15.474 -15.481 -12.027 1.00 32.53 H new ATOM 169 N ALA A 11 11.904 -20.671 -13.599 1.00 34.12 N ATOM 170 CA ALA A 11 11.283 -21.990 -13.765 1.00 21.31 C ATOM 171 C ALA A 11 12.235 -23.174 -13.635 1.00 52.45 C ATOM 172 O ALA A 11 11.793 -24.277 -13.316 1.00 70.23 O ATOM 173 CB ALA A 11 10.570 -22.054 -15.106 1.00 32.32 C ATOM 0 H ALA A 11 11.629 -20.012 -14.327 1.00 34.12 H new ATOM 0 HA ALA A 11 10.582 -22.087 -12.936 1.00 21.31 H new ATOM 0 HB1 ALA A 11 10.110 -23.035 -15.227 1.00 32.32 H new ATOM 0 HB2 ALA A 11 9.799 -21.284 -15.146 1.00 32.32 H new ATOM 0 HB3 ALA A 11 11.289 -21.889 -15.909 1.00 32.32 H new ATOM 179 N GLU A 12 13.521 -22.964 -13.875 1.00 70.31 N ATOM 180 CA GLU A 12 14.498 -24.036 -13.733 1.00 21.43 C ATOM 181 C GLU A 12 14.503 -24.552 -12.297 1.00 62.42 C ATOM 182 O GLU A 12 14.835 -25.713 -12.036 1.00 33.12 O ATOM 183 CB GLU A 12 15.888 -23.550 -14.138 1.00 33.34 C ATOM 184 CG GLU A 12 15.918 -22.909 -15.517 1.00 41.44 C ATOM 185 CD GLU A 12 15.215 -23.748 -16.568 1.00 72.42 C ATOM 186 OE1 GLU A 12 15.834 -24.697 -17.092 1.00 44.13 O ATOM 187 OE2 GLU A 12 14.036 -23.466 -16.873 1.00 30.42 O ATOM 0 H GLU A 12 13.911 -22.068 -14.167 1.00 70.31 H new ATOM 0 HA GLU A 12 14.220 -24.856 -14.395 1.00 21.43 H new ATOM 0 HB2 GLU A 12 16.243 -22.830 -13.401 1.00 33.34 H new ATOM 0 HB3 GLU A 12 16.580 -24.392 -14.120 1.00 33.34 H new ATOM 0 HG2 GLU A 12 15.447 -21.927 -15.467 1.00 41.44 H new ATOM 0 HG3 GLU A 12 16.954 -22.751 -15.817 1.00 41.44 H new ATOM 194 N LYS A 13 14.135 -23.671 -11.377 1.00 51.43 N ATOM 195 CA LYS A 13 13.885 -24.039 -9.993 1.00 72.10 C ATOM 196 C LYS A 13 12.423 -23.746 -9.638 1.00 33.13 C ATOM 197 O LYS A 13 11.873 -24.308 -8.693 1.00 62.42 O ATOM 198 CB LYS A 13 14.822 -23.260 -9.064 1.00 52.03 C ATOM 199 CG LYS A 13 16.299 -23.589 -9.245 1.00 33.03 C ATOM 200 CD LYS A 13 16.770 -24.688 -8.297 1.00 11.20 C ATOM 201 CE LYS A 13 16.058 -26.011 -8.542 1.00 70.23 C ATOM 202 NZ LYS A 13 16.531 -27.073 -7.614 1.00 32.54 N ATOM 0 H LYS A 13 14.001 -22.679 -11.571 1.00 51.43 H new ATOM 0 HA LYS A 13 14.076 -25.105 -9.865 1.00 72.10 H new ATOM 0 HB2 LYS A 13 14.676 -22.193 -9.231 1.00 52.03 H new ATOM 0 HB3 LYS A 13 14.541 -23.462 -8.030 1.00 52.03 H new ATOM 0 HG2 LYS A 13 16.476 -23.901 -10.274 1.00 33.03 H new ATOM 0 HG3 LYS A 13 16.892 -22.690 -9.078 1.00 33.03 H new ATOM 0 HD2 LYS A 13 17.844 -24.830 -8.415 1.00 11.20 H new ATOM 0 HD3 LYS A 13 16.601 -24.373 -7.267 1.00 11.20 H new ATOM 0 HE2 LYS A 13 14.984 -25.874 -8.420 1.00 70.23 H new ATOM 0 HE3 LYS A 13 16.224 -26.328 -9.572 1.00 70.23 H new ATOM 0 HZ1 LYS A 13 16.023 -27.959 -7.812 1.00 32.54 H new ATOM 0 HZ2 LYS A 13 17.551 -27.222 -7.748 1.00 32.54 H new ATOM 0 HZ3 LYS A 13 16.350 -26.782 -6.632 1.00 32.54 H new ATOM 216 N GLY A 14 11.804 -22.872 -10.427 1.00 42.13 N ATOM 217 CA GLY A 14 10.440 -22.446 -10.180 1.00 32.32 C ATOM 218 C GLY A 14 10.361 -21.515 -8.993 1.00 51.10 C ATOM 219 O GLY A 14 9.865 -21.903 -7.935 1.00 22.45 O ATOM 0 H GLY A 14 12.234 -22.445 -11.248 1.00 42.13 H new ATOM 0 HA2 GLY A 14 10.048 -21.944 -11.065 1.00 32.32 H new ATOM 0 HA3 GLY A 14 9.811 -23.318 -10.003 1.00 32.32 H new ATOM 223 N PHE A 15 10.828 -20.275 -9.161 1.00 72.10 N ATOM 224 CA PHE A 15 11.023 -19.393 -7.991 1.00 43.15 C ATOM 225 C PHE A 15 10.990 -17.933 -8.378 1.00 22.43 C ATOM 226 O PHE A 15 11.808 -17.478 -9.170 1.00 25.13 O ATOM 227 CB PHE A 15 12.350 -19.692 -7.276 1.00 52.01 C ATOM 228 CG PHE A 15 12.272 -20.814 -6.277 1.00 42.44 C ATOM 229 CD1 PHE A 15 11.477 -20.695 -5.147 1.00 31.13 C ATOM 230 CD2 PHE A 15 12.998 -21.979 -6.460 1.00 31.44 C ATOM 231 CE1 PHE A 15 11.407 -21.719 -4.221 1.00 32.34 C ATOM 232 CE2 PHE A 15 12.932 -23.007 -5.538 1.00 73.05 C ATOM 233 CZ PHE A 15 12.136 -22.877 -4.417 1.00 71.13 C ATOM 0 H PHE A 15 11.073 -19.863 -10.061 1.00 72.10 H new ATOM 0 HA PHE A 15 10.195 -19.597 -7.312 1.00 43.15 H new ATOM 0 HB2 PHE A 15 13.105 -19.937 -8.023 1.00 52.01 H new ATOM 0 HB3 PHE A 15 12.687 -18.789 -6.766 1.00 52.01 H new ATOM 0 HD1 PHE A 15 10.906 -19.792 -4.989 1.00 31.13 H new ATOM 0 HD2 PHE A 15 13.624 -22.086 -7.334 1.00 31.44 H new ATOM 0 HE1 PHE A 15 10.783 -21.614 -3.345 1.00 32.34 H new ATOM 0 HE2 PHE A 15 13.502 -23.911 -5.694 1.00 73.05 H new ATOM 0 HZ PHE A 15 12.083 -23.678 -3.695 1.00 71.13 H new ATOM 243 N GLY A 16 10.091 -17.184 -7.765 1.00 21.24 N ATOM 244 CA GLY A 16 9.800 -15.856 -8.251 1.00 31.41 C ATOM 245 C GLY A 16 10.629 -14.778 -7.602 1.00 52.25 C ATOM 246 O GLY A 16 11.018 -14.889 -6.442 1.00 24.14 O ATOM 0 H GLY A 16 9.559 -17.470 -6.943 1.00 21.24 H new ATOM 0 HA2 GLY A 16 9.964 -15.829 -9.328 1.00 31.41 H new ATOM 0 HA3 GLY A 16 8.745 -15.641 -8.084 1.00 31.41 H new ATOM 250 N PHE A 17 10.922 -13.751 -8.379 1.00 34.23 N ATOM 251 CA PHE A 17 11.539 -12.545 -7.867 1.00 1.30 C ATOM 252 C PHE A 17 10.743 -11.332 -8.317 1.00 55.12 C ATOM 253 O PHE A 17 10.352 -11.231 -9.491 1.00 15.13 O ATOM 254 CB PHE A 17 12.990 -12.418 -8.340 1.00 24.11 C ATOM 255 CG PHE A 17 13.937 -13.356 -7.650 1.00 31.52 C ATOM 256 CD1 PHE A 17 14.477 -13.026 -6.420 1.00 3.20 C ATOM 257 CD2 PHE A 17 14.288 -14.563 -8.230 1.00 11.03 C ATOM 258 CE1 PHE A 17 15.353 -13.881 -5.778 1.00 70.13 C ATOM 259 CE2 PHE A 17 15.163 -15.424 -7.594 1.00 63.21 C ATOM 260 CZ PHE A 17 15.697 -15.082 -6.366 1.00 11.23 C ATOM 0 H PHE A 17 10.738 -13.731 -9.382 1.00 34.23 H new ATOM 0 HA PHE A 17 11.542 -12.600 -6.778 1.00 1.30 H new ATOM 0 HB2 PHE A 17 13.030 -12.602 -9.414 1.00 24.11 H new ATOM 0 HB3 PHE A 17 13.326 -11.394 -8.179 1.00 24.11 H new ATOM 0 HD1 PHE A 17 14.211 -12.088 -5.955 1.00 3.20 H new ATOM 0 HD2 PHE A 17 13.874 -14.835 -9.190 1.00 11.03 H new ATOM 0 HE1 PHE A 17 15.768 -13.610 -4.818 1.00 70.13 H new ATOM 0 HE2 PHE A 17 15.429 -16.363 -8.056 1.00 63.21 H new ATOM 0 HZ PHE A 17 16.382 -15.752 -5.868 1.00 11.23 H new ATOM 270 N ILE A 18 10.502 -10.426 -7.379 1.00 52.33 N ATOM 271 CA ILE A 18 9.809 -9.180 -7.662 1.00 62.44 C ATOM 272 C ILE A 18 10.803 -8.032 -7.621 1.00 42.42 C ATOM 273 O ILE A 18 11.776 -8.070 -6.854 1.00 13.31 O ATOM 274 CB ILE A 18 8.680 -8.903 -6.641 1.00 51.43 C ATOM 275 CG1 ILE A 18 7.737 -10.099 -6.548 1.00 42.53 C ATOM 276 CG2 ILE A 18 7.897 -7.649 -7.017 1.00 74.31 C ATOM 277 CD1 ILE A 18 6.702 -9.958 -5.459 1.00 61.24 C ATOM 0 H ILE A 18 10.781 -10.535 -6.404 1.00 52.33 H new ATOM 0 HA ILE A 18 9.359 -9.267 -8.651 1.00 62.44 H new ATOM 0 HB ILE A 18 9.142 -8.741 -5.667 1.00 51.43 H new ATOM 0 HG12 ILE A 18 7.232 -10.230 -7.505 1.00 42.53 H new ATOM 0 HG13 ILE A 18 8.322 -11.001 -6.370 1.00 42.53 H new ATOM 0 HG21 ILE A 18 7.110 -7.478 -6.283 1.00 74.31 H new ATOM 0 HG22 ILE A 18 8.570 -6.792 -7.034 1.00 74.31 H new ATOM 0 HG23 ILE A 18 7.451 -7.780 -8.003 1.00 74.31 H new ATOM 0 HD11 ILE A 18 6.064 -10.842 -5.447 1.00 61.24 H new ATOM 0 HD12 ILE A 18 7.200 -9.857 -4.495 1.00 61.24 H new ATOM 0 HD13 ILE A 18 6.093 -9.074 -5.648 1.00 61.24 H new ATOM 289 N GLU A 19 10.561 -7.028 -8.450 1.00 14.12 N ATOM 290 CA GLU A 19 11.422 -5.865 -8.529 1.00 24.13 C ATOM 291 C GLU A 19 10.739 -4.666 -7.876 1.00 73.42 C ATOM 292 O GLU A 19 9.651 -4.253 -8.290 1.00 10.21 O ATOM 293 CB GLU A 19 11.745 -5.579 -9.994 1.00 3.12 C ATOM 294 CG GLU A 19 12.844 -4.558 -10.194 1.00 10.43 C ATOM 295 CD GLU A 19 13.423 -4.606 -11.590 1.00 1.25 C ATOM 296 OE1 GLU A 19 13.737 -5.719 -12.071 1.00 22.31 O ATOM 297 OE2 GLU A 19 13.579 -3.534 -12.207 1.00 50.02 O ATOM 0 H GLU A 19 9.763 -6.999 -9.085 1.00 14.12 H new ATOM 0 HA GLU A 19 12.352 -6.056 -7.994 1.00 24.13 H new ATOM 0 HB2 GLU A 19 12.036 -6.510 -10.480 1.00 3.12 H new ATOM 0 HB3 GLU A 19 10.842 -5.228 -10.493 1.00 3.12 H new ATOM 0 HG2 GLU A 19 12.450 -3.560 -10.000 1.00 10.43 H new ATOM 0 HG3 GLU A 19 13.637 -4.734 -9.468 1.00 10.43 H new ATOM 304 N ARG A 20 11.366 -4.122 -6.842 1.00 34.43 N ATOM 305 CA ARG A 20 10.782 -3.025 -6.087 1.00 11.32 C ATOM 306 C ARG A 20 11.779 -1.900 -5.851 1.00 42.25 C ATOM 307 O ARG A 20 12.912 -1.942 -6.331 1.00 64.13 O ATOM 308 CB ARG A 20 10.232 -3.531 -4.749 1.00 35.30 C ATOM 309 CG ARG A 20 8.807 -4.059 -4.834 1.00 22.20 C ATOM 310 CD ARG A 20 7.788 -2.927 -4.894 1.00 50.00 C ATOM 311 NE ARG A 20 8.054 -1.993 -5.992 1.00 1.04 N ATOM 312 CZ ARG A 20 8.045 -0.669 -5.856 1.00 11.34 C ATOM 313 NH1 ARG A 20 7.694 -0.114 -4.703 1.00 63.54 N ATOM 314 NH2 ARG A 20 8.367 0.099 -6.887 1.00 35.11 N ATOM 0 H ARG A 20 12.281 -4.424 -6.507 1.00 34.43 H new ATOM 0 HA ARG A 20 9.964 -2.620 -6.683 1.00 11.32 H new ATOM 0 HB2 ARG A 20 10.882 -4.322 -4.375 1.00 35.30 H new ATOM 0 HB3 ARG A 20 10.267 -2.720 -4.022 1.00 35.30 H new ATOM 0 HG2 ARG A 20 8.704 -4.688 -5.718 1.00 22.20 H new ATOM 0 HG3 ARG A 20 8.600 -4.689 -3.969 1.00 22.20 H new ATOM 0 HD2 ARG A 20 6.789 -3.347 -5.012 1.00 50.00 H new ATOM 0 HD3 ARG A 20 7.796 -2.384 -3.949 1.00 50.00 H new ATOM 0 HE ARG A 20 8.258 -2.380 -6.913 1.00 1.04 H new ATOM 0 HH11 ARG A 20 7.429 -0.703 -3.913 1.00 63.54 H new ATOM 0 HH12 ARG A 20 7.690 0.901 -4.606 1.00 63.54 H new ATOM 0 HH21 ARG A 20 8.620 -0.325 -7.779 1.00 35.11 H new ATOM 0 HH22 ARG A 20 8.362 1.114 -6.788 1.00 35.11 H new ATOM 328 N GLU A 21 11.334 -0.896 -5.101 1.00 63.10 N ATOM 329 CA GLU A 21 12.137 0.287 -4.814 1.00 24.44 C ATOM 330 C GLU A 21 13.275 -0.041 -3.855 1.00 63.51 C ATOM 331 O GLU A 21 14.266 0.682 -3.780 1.00 14.42 O ATOM 332 CB GLU A 21 11.254 1.375 -4.195 1.00 74.23 C ATOM 333 CG GLU A 21 11.289 2.699 -4.936 1.00 41.45 C ATOM 334 CD GLU A 21 10.646 2.618 -6.305 1.00 42.53 C ATOM 335 OE1 GLU A 21 9.404 2.527 -6.375 1.00 55.41 O ATOM 336 OE2 GLU A 21 11.380 2.656 -7.317 1.00 54.33 O ATOM 0 H GLU A 21 10.407 -0.880 -4.676 1.00 63.10 H new ATOM 0 HA GLU A 21 12.564 0.642 -5.752 1.00 24.44 H new ATOM 0 HB2 GLU A 21 10.225 1.017 -4.161 1.00 74.23 H new ATOM 0 HB3 GLU A 21 11.568 1.540 -3.164 1.00 74.23 H new ATOM 0 HG2 GLU A 21 10.777 3.457 -4.343 1.00 41.45 H new ATOM 0 HG3 GLU A 21 12.324 3.024 -5.043 1.00 41.45 H new ATOM 343 N ASN A 22 13.125 -1.131 -3.117 1.00 43.43 N ATOM 344 CA ASN A 22 14.102 -1.500 -2.100 1.00 3.51 C ATOM 345 C ASN A 22 14.987 -2.636 -2.599 1.00 14.43 C ATOM 346 O ASN A 22 15.716 -3.257 -1.825 1.00 30.41 O ATOM 347 CB ASN A 22 13.402 -1.913 -0.795 1.00 64.32 C ATOM 348 CG ASN A 22 12.555 -0.803 -0.182 1.00 43.45 C ATOM 349 OD1 ASN A 22 11.970 0.020 -0.886 1.00 54.13 O ATOM 350 ND2 ASN A 22 12.487 -0.771 1.141 1.00 11.43 N ATOM 0 H ASN A 22 12.339 -1.775 -3.202 1.00 43.43 H new ATOM 0 HA ASN A 22 14.726 -0.629 -1.898 1.00 3.51 H new ATOM 0 HB2 ASN A 22 12.768 -2.778 -0.990 1.00 64.32 H new ATOM 0 HB3 ASN A 22 14.155 -2.227 -0.072 1.00 64.32 H new ATOM 0 HD21 ASN A 22 11.937 -0.049 1.606 1.00 11.43 H new ATOM 0 HD22 ASN A 22 12.984 -1.469 1.694 1.00 11.43 H new ATOM 357 N GLY A 23 14.923 -2.898 -3.898 1.00 3.14 N ATOM 358 CA GLY A 23 15.721 -3.956 -4.485 1.00 22.11 C ATOM 359 C GLY A 23 14.909 -4.828 -5.415 1.00 33.11 C ATOM 360 O GLY A 23 13.678 -4.757 -5.425 1.00 73.54 O ATOM 0 H GLY A 23 14.330 -2.394 -4.558 1.00 3.14 H new ATOM 0 HA2 GLY A 23 16.555 -3.519 -5.034 1.00 22.11 H new ATOM 0 HA3 GLY A 23 16.148 -4.570 -3.692 1.00 22.11 H new ATOM 364 N ASP A 24 15.589 -5.641 -6.207 1.00 70.53 N ATOM 365 CA ASP A 24 14.912 -6.531 -7.137 1.00 73.34 C ATOM 366 C ASP A 24 15.266 -7.983 -6.855 1.00 73.42 C ATOM 367 O ASP A 24 15.723 -8.719 -7.730 1.00 70.50 O ATOM 368 CB ASP A 24 15.253 -6.158 -8.586 1.00 11.45 C ATOM 369 CG ASP A 24 16.730 -6.274 -8.927 1.00 2.31 C ATOM 370 OD1 ASP A 24 17.560 -5.628 -8.258 1.00 25.25 O ATOM 371 OD2 ASP A 24 17.065 -6.996 -9.889 1.00 14.44 O ATOM 0 H ASP A 24 16.607 -5.703 -6.225 1.00 70.53 H new ATOM 0 HA ASP A 24 13.837 -6.415 -6.998 1.00 73.34 H new ATOM 0 HB2 ASP A 24 14.685 -6.801 -9.258 1.00 11.45 H new ATOM 0 HB3 ASP A 24 14.928 -5.135 -8.772 1.00 11.45 H new ATOM 376 N ASP A 25 15.010 -8.401 -5.631 1.00 14.13 N ATOM 377 CA ASP A 25 15.277 -9.769 -5.219 1.00 51.14 C ATOM 378 C ASP A 25 14.255 -10.209 -4.178 1.00 43.31 C ATOM 379 O ASP A 25 14.589 -10.840 -3.178 1.00 71.34 O ATOM 380 CB ASP A 25 16.705 -9.899 -4.672 1.00 62.54 C ATOM 381 CG ASP A 25 16.957 -9.028 -3.456 1.00 41.30 C ATOM 382 OD1 ASP A 25 17.125 -7.797 -3.619 1.00 42.01 O ATOM 383 OD2 ASP A 25 17.002 -9.562 -2.336 1.00 62.31 O ATOM 0 H ASP A 25 14.615 -7.810 -4.899 1.00 14.13 H new ATOM 0 HA ASP A 25 15.190 -10.421 -6.088 1.00 51.14 H new ATOM 0 HB2 ASP A 25 16.895 -10.940 -4.411 1.00 62.54 H new ATOM 0 HB3 ASP A 25 17.414 -9.632 -5.456 1.00 62.54 H new ATOM 388 N VAL A 26 12.991 -9.898 -4.434 1.00 52.12 N ATOM 389 CA VAL A 26 11.928 -10.293 -3.521 1.00 3.13 C ATOM 390 C VAL A 26 11.488 -11.724 -3.825 1.00 71.13 C ATOM 391 O VAL A 26 10.957 -12.004 -4.900 1.00 71.24 O ATOM 392 CB VAL A 26 10.715 -9.346 -3.619 1.00 41.22 C ATOM 393 CG1 VAL A 26 9.653 -9.714 -2.593 1.00 53.32 C ATOM 394 CG2 VAL A 26 11.146 -7.897 -3.448 1.00 62.24 C ATOM 0 H VAL A 26 12.680 -9.380 -5.256 1.00 52.12 H new ATOM 0 HA VAL A 26 12.321 -10.235 -2.506 1.00 3.13 H new ATOM 0 HB VAL A 26 10.280 -9.459 -4.612 1.00 41.22 H new ATOM 0 HG11 VAL A 26 8.808 -9.031 -2.683 1.00 53.32 H new ATOM 0 HG12 VAL A 26 9.315 -10.735 -2.770 1.00 53.32 H new ATOM 0 HG13 VAL A 26 10.074 -9.640 -1.591 1.00 53.32 H new ATOM 0 HG21 VAL A 26 10.274 -7.247 -3.521 1.00 62.24 H new ATOM 0 HG22 VAL A 26 11.613 -7.769 -2.472 1.00 62.24 H new ATOM 0 HG23 VAL A 26 11.860 -7.635 -4.229 1.00 62.24 H new ATOM 404 N PHE A 27 11.722 -12.616 -2.866 1.00 33.13 N ATOM 405 CA PHE A 27 11.494 -14.047 -3.044 1.00 53.44 C ATOM 406 C PHE A 27 10.009 -14.398 -3.034 1.00 21.52 C ATOM 407 O PHE A 27 9.338 -14.290 -2.004 1.00 2.04 O ATOM 408 CB PHE A 27 12.203 -14.838 -1.940 1.00 22.34 C ATOM 409 CG PHE A 27 13.698 -14.681 -1.932 1.00 55.34 C ATOM 410 CD1 PHE A 27 14.299 -13.659 -1.214 1.00 74.35 C ATOM 411 CD2 PHE A 27 14.503 -15.562 -2.637 1.00 32.52 C ATOM 412 CE1 PHE A 27 15.672 -13.517 -1.199 1.00 4.31 C ATOM 413 CE2 PHE A 27 15.878 -15.424 -2.626 1.00 13.43 C ATOM 414 CZ PHE A 27 16.463 -14.401 -1.907 1.00 13.22 C ATOM 0 H PHE A 27 12.076 -12.366 -1.942 1.00 33.13 H new ATOM 0 HA PHE A 27 11.901 -14.316 -4.019 1.00 53.44 H new ATOM 0 HB2 PHE A 27 11.811 -14.522 -0.973 1.00 22.34 H new ATOM 0 HB3 PHE A 27 11.961 -15.895 -2.053 1.00 22.34 H new ATOM 0 HD1 PHE A 27 13.685 -12.965 -0.659 1.00 74.35 H new ATOM 0 HD2 PHE A 27 14.051 -16.365 -3.201 1.00 32.52 H new ATOM 0 HE1 PHE A 27 16.127 -12.716 -0.635 1.00 4.31 H new ATOM 0 HE2 PHE A 27 16.495 -16.116 -3.180 1.00 13.43 H new ATOM 0 HZ PHE A 27 17.537 -14.292 -1.898 1.00 13.22 H new ATOM 424 N VAL A 28 9.507 -14.829 -4.177 1.00 31.11 N ATOM 425 CA VAL A 28 8.133 -15.281 -4.291 1.00 2.13 C ATOM 426 C VAL A 28 8.064 -16.789 -4.112 1.00 51.31 C ATOM 427 O VAL A 28 8.541 -17.550 -4.960 1.00 64.03 O ATOM 428 CB VAL A 28 7.517 -14.913 -5.655 1.00 51.33 C ATOM 429 CG1 VAL A 28 6.054 -15.329 -5.718 1.00 74.22 C ATOM 430 CG2 VAL A 28 7.661 -13.427 -5.920 1.00 62.14 C ATOM 0 H VAL A 28 10.037 -14.875 -5.047 1.00 31.11 H new ATOM 0 HA VAL A 28 7.563 -14.779 -3.509 1.00 2.13 H new ATOM 0 HB VAL A 28 8.058 -15.456 -6.430 1.00 51.33 H new ATOM 0 HG11 VAL A 28 5.641 -15.059 -6.690 1.00 74.22 H new ATOM 0 HG12 VAL A 28 5.976 -16.407 -5.577 1.00 74.22 H new ATOM 0 HG13 VAL A 28 5.497 -14.819 -4.932 1.00 74.22 H new ATOM 0 HG21 VAL A 28 7.221 -13.186 -6.887 1.00 62.14 H new ATOM 0 HG22 VAL A 28 7.149 -12.867 -5.138 1.00 62.14 H new ATOM 0 HG23 VAL A 28 8.718 -13.159 -5.925 1.00 62.14 H new ATOM 440 N HIS A 29 7.483 -17.211 -2.997 1.00 55.42 N ATOM 441 CA HIS A 29 7.310 -18.628 -2.711 1.00 23.13 C ATOM 442 C HIS A 29 5.884 -19.065 -3.027 1.00 74.44 C ATOM 443 O HIS A 29 4.930 -18.330 -2.777 1.00 63.10 O ATOM 444 CB HIS A 29 7.681 -18.958 -1.253 1.00 21.11 C ATOM 445 CG HIS A 29 7.220 -17.955 -0.233 1.00 52.32 C ATOM 446 ND1 HIS A 29 5.994 -17.705 0.290 1.00 34.43 N flip ATOM 447 CD2 HIS A 29 8.083 -17.087 0.394 1.00 41.55 C flip ATOM 448 CE1 HIS A 29 6.141 -16.698 1.212 1.00 64.24 C flip ATOM 449 NE2 HIS A 29 7.411 -16.343 1.251 1.00 73.31 N flip ATOM 0 H HIS A 29 7.122 -16.589 -2.273 1.00 55.42 H new ATOM 0 HA HIS A 29 7.991 -19.187 -3.353 1.00 23.13 H new ATOM 0 HB2 HIS A 29 7.260 -19.931 -0.999 1.00 21.11 H new ATOM 0 HB3 HIS A 29 8.765 -19.052 -1.183 1.00 21.11 H new ATOM 0 HD1 HIS A 29 5.124 -18.177 0.044 1.00 34.43 H new ATOM 0 HD2 HIS A 29 9.146 -17.024 0.213 1.00 41.55 H new ATOM 0 HE1 HIS A 29 5.348 -16.268 1.807 1.00 64.24 H new ATOM 458 N PHE A 30 5.753 -20.272 -3.566 1.00 40.53 N ATOM 459 CA PHE A 30 4.470 -20.780 -4.057 1.00 53.25 C ATOM 460 C PHE A 30 3.500 -21.111 -2.923 1.00 0.23 C ATOM 461 O PHE A 30 2.374 -21.530 -3.165 1.00 41.13 O ATOM 462 CB PHE A 30 4.694 -22.013 -4.941 1.00 43.45 C ATOM 463 CG PHE A 30 5.516 -23.095 -4.294 1.00 44.12 C ATOM 464 CD1 PHE A 30 4.912 -24.098 -3.551 1.00 61.25 C ATOM 465 CD2 PHE A 30 6.896 -23.110 -4.433 1.00 40.15 C ATOM 466 CE1 PHE A 30 5.668 -25.091 -2.959 1.00 44.35 C ATOM 467 CE2 PHE A 30 7.656 -24.100 -3.844 1.00 55.15 C ATOM 468 CZ PHE A 30 7.041 -25.092 -3.106 1.00 74.22 C ATOM 0 H PHE A 30 6.528 -20.926 -3.676 1.00 40.53 H new ATOM 0 HA PHE A 30 4.013 -19.986 -4.647 1.00 53.25 H new ATOM 0 HB2 PHE A 30 3.725 -22.427 -5.221 1.00 43.45 H new ATOM 0 HB3 PHE A 30 5.185 -21.701 -5.863 1.00 43.45 H new ATOM 0 HD1 PHE A 30 3.838 -24.103 -3.434 1.00 61.25 H new ATOM 0 HD2 PHE A 30 7.382 -22.337 -5.010 1.00 40.15 H new ATOM 0 HE1 PHE A 30 5.186 -25.866 -2.382 1.00 44.35 H new ATOM 0 HE2 PHE A 30 8.730 -24.099 -3.960 1.00 55.15 H new ATOM 0 HZ PHE A 30 7.633 -25.868 -2.644 1.00 74.22 H new ATOM 478 N SER A 31 3.931 -20.925 -1.690 1.00 24.54 N ATOM 479 CA SER A 31 3.066 -21.156 -0.546 1.00 4.13 C ATOM 480 C SER A 31 2.195 -19.930 -0.251 1.00 25.21 C ATOM 481 O SER A 31 1.339 -19.960 0.637 1.00 3.20 O ATOM 482 CB SER A 31 3.913 -21.535 0.669 1.00 13.10 C ATOM 483 OG SER A 31 5.033 -20.672 0.806 1.00 70.41 O ATOM 0 H SER A 31 4.874 -20.615 -1.454 1.00 24.54 H new ATOM 0 HA SER A 31 2.392 -21.981 -0.778 1.00 4.13 H new ATOM 0 HB2 SER A 31 3.302 -21.487 1.570 1.00 13.10 H new ATOM 0 HB3 SER A 31 4.255 -22.565 0.570 1.00 13.10 H new ATOM 0 HG SER A 31 5.556 -20.936 1.592 1.00 70.41 H new ATOM 489 N ALA A 32 2.410 -18.856 -1.010 1.00 13.31 N ATOM 490 CA ALA A 32 1.679 -17.607 -0.798 1.00 41.35 C ATOM 491 C ALA A 32 0.977 -17.139 -2.072 1.00 13.12 C ATOM 492 O ALA A 32 0.423 -16.030 -2.122 1.00 43.01 O ATOM 493 CB ALA A 32 2.630 -16.533 -0.305 1.00 33.31 C ATOM 0 H ALA A 32 3.083 -18.825 -1.776 1.00 13.31 H new ATOM 0 HA ALA A 32 0.912 -17.791 -0.046 1.00 41.35 H new ATOM 0 HB1 ALA A 32 2.081 -15.605 -0.149 1.00 33.31 H new ATOM 0 HB2 ALA A 32 3.081 -16.850 0.635 1.00 33.31 H new ATOM 0 HB3 ALA A 32 3.412 -16.371 -1.047 1.00 33.31 H new ATOM 499 N ILE A 33 0.991 -17.990 -3.092 1.00 20.52 N ATOM 500 CA ILE A 33 0.433 -17.636 -4.390 1.00 11.34 C ATOM 501 C ILE A 33 -1.035 -18.045 -4.487 1.00 44.41 C ATOM 502 O ILE A 33 -1.428 -19.124 -4.037 1.00 44.12 O ATOM 503 CB ILE A 33 1.235 -18.282 -5.553 1.00 15.14 C ATOM 504 CG1 ILE A 33 0.686 -17.843 -6.917 1.00 51.34 C ATOM 505 CG2 ILE A 33 1.225 -19.798 -5.448 1.00 51.33 C ATOM 506 CD1 ILE A 33 0.886 -16.373 -7.213 1.00 31.01 C ATOM 0 H ILE A 33 1.383 -18.930 -3.044 1.00 20.52 H new ATOM 0 HA ILE A 33 0.505 -16.552 -4.482 1.00 11.34 H new ATOM 0 HB ILE A 33 2.265 -17.936 -5.470 1.00 15.14 H new ATOM 0 HG12 ILE A 33 1.169 -18.430 -7.698 1.00 51.34 H new ATOM 0 HG13 ILE A 33 -0.379 -18.071 -6.960 1.00 51.34 H new ATOM 0 HG21 ILE A 33 1.794 -20.224 -6.275 1.00 51.33 H new ATOM 0 HG22 ILE A 33 1.677 -20.100 -4.503 1.00 51.33 H new ATOM 0 HG23 ILE A 33 0.197 -20.159 -5.491 1.00 51.33 H new ATOM 0 HD11 ILE A 33 0.472 -16.140 -8.194 1.00 31.01 H new ATOM 0 HD12 ILE A 33 0.379 -15.777 -6.454 1.00 31.01 H new ATOM 0 HD13 ILE A 33 1.951 -16.142 -7.204 1.00 31.01 H new ATOM 518 N GLN A 34 -1.842 -17.161 -5.049 1.00 11.04 N ATOM 519 CA GLN A 34 -3.227 -17.472 -5.353 1.00 12.22 C ATOM 520 C GLN A 34 -3.570 -16.898 -6.719 1.00 63.53 C ATOM 521 O GLN A 34 -3.007 -15.879 -7.126 1.00 32.13 O ATOM 522 CB GLN A 34 -4.172 -16.942 -4.257 1.00 13.32 C ATOM 523 CG GLN A 34 -4.176 -15.427 -4.077 1.00 23.44 C ATOM 524 CD GLN A 34 -5.125 -14.713 -5.027 1.00 11.44 C ATOM 525 OE1 GLN A 34 -6.142 -15.270 -5.446 1.00 74.03 O ATOM 526 NE2 GLN A 34 -4.807 -13.473 -5.358 1.00 64.15 N ATOM 0 H GLN A 34 -1.558 -16.215 -5.305 1.00 11.04 H new ATOM 0 HA GLN A 34 -3.360 -18.554 -5.379 1.00 12.22 H new ATOM 0 HB2 GLN A 34 -5.187 -17.267 -4.487 1.00 13.32 H new ATOM 0 HB3 GLN A 34 -3.897 -17.403 -3.309 1.00 13.32 H new ATOM 0 HG2 GLN A 34 -4.454 -15.190 -3.050 1.00 23.44 H new ATOM 0 HG3 GLN A 34 -3.166 -15.047 -4.229 1.00 23.44 H new ATOM 0 HE21 GLN A 34 -3.956 -13.049 -4.989 1.00 64.15 H new ATOM 0 HE22 GLN A 34 -5.413 -12.940 -5.982 1.00 64.15 H new ATOM 535 N GLY A 35 -4.458 -17.562 -7.434 1.00 64.12 N ATOM 536 CA GLY A 35 -4.793 -17.128 -8.771 1.00 54.40 C ATOM 537 C GLY A 35 -6.206 -17.486 -9.154 1.00 43.45 C ATOM 538 O GLY A 35 -6.899 -18.187 -8.417 1.00 30.31 O ATOM 0 H GLY A 35 -4.954 -18.394 -7.114 1.00 64.12 H new ATOM 0 HA2 GLY A 35 -4.662 -16.048 -8.843 1.00 54.40 H new ATOM 0 HA3 GLY A 35 -4.101 -17.581 -9.481 1.00 54.40 H new ATOM 542 N ASP A 36 -6.626 -17.012 -10.314 1.00 35.21 N ATOM 543 CA ASP A 36 -7.977 -17.249 -10.797 1.00 51.44 C ATOM 544 C ASP A 36 -8.052 -18.629 -11.421 1.00 74.54 C ATOM 545 O ASP A 36 -8.976 -19.398 -11.163 1.00 12.13 O ATOM 546 CB ASP A 36 -8.377 -16.186 -11.826 1.00 63.45 C ATOM 547 CG ASP A 36 -8.029 -14.781 -11.375 1.00 4.31 C ATOM 548 OD1 ASP A 36 -8.673 -14.273 -10.435 1.00 14.03 O ATOM 549 OD2 ASP A 36 -7.103 -14.177 -11.966 1.00 70.40 O ATOM 0 H ASP A 36 -6.047 -16.457 -10.944 1.00 35.21 H new ATOM 0 HA ASP A 36 -8.669 -17.189 -9.957 1.00 51.44 H new ATOM 0 HB2 ASP A 36 -7.877 -16.395 -12.772 1.00 63.45 H new ATOM 0 HB3 ASP A 36 -9.449 -16.250 -12.011 1.00 63.45 H new ATOM 554 N GLY A 37 -7.063 -18.927 -12.247 1.00 14.54 N ATOM 555 CA GLY A 37 -6.959 -20.232 -12.862 1.00 64.20 C ATOM 556 C GLY A 37 -5.543 -20.501 -13.310 1.00 41.44 C ATOM 557 O GLY A 37 -5.307 -21.200 -14.294 1.00 72.55 O ATOM 0 H GLY A 37 -6.320 -18.278 -12.505 1.00 14.54 H new ATOM 0 HA2 GLY A 37 -7.273 -20.999 -12.154 1.00 64.20 H new ATOM 0 HA3 GLY A 37 -7.633 -20.291 -13.716 1.00 64.20 H new ATOM 561 N PHE A 38 -4.600 -19.926 -12.580 1.00 55.20 N ATOM 562 CA PHE A 38 -3.191 -20.012 -12.926 1.00 23.24 C ATOM 563 C PHE A 38 -2.365 -20.279 -11.678 1.00 62.11 C ATOM 564 O PHE A 38 -2.872 -20.188 -10.560 1.00 21.31 O ATOM 565 CB PHE A 38 -2.712 -18.705 -13.573 1.00 4.20 C ATOM 566 CG PHE A 38 -3.419 -18.351 -14.851 1.00 74.54 C ATOM 567 CD1 PHE A 38 -2.964 -18.833 -16.067 1.00 12.11 C ATOM 568 CD2 PHE A 38 -4.534 -17.528 -14.835 1.00 55.13 C ATOM 569 CE1 PHE A 38 -3.610 -18.502 -17.243 1.00 54.34 C ATOM 570 CE2 PHE A 38 -5.185 -17.194 -16.007 1.00 51.41 C ATOM 571 CZ PHE A 38 -4.722 -17.682 -17.213 1.00 61.32 C ATOM 0 H PHE A 38 -4.789 -19.389 -11.734 1.00 55.20 H new ATOM 0 HA PHE A 38 -3.064 -20.830 -13.635 1.00 23.24 H new ATOM 0 HB2 PHE A 38 -2.845 -17.891 -12.861 1.00 4.20 H new ATOM 0 HB3 PHE A 38 -1.643 -18.783 -13.772 1.00 4.20 H new ATOM 0 HD1 PHE A 38 -2.095 -19.474 -16.097 1.00 12.11 H new ATOM 0 HD2 PHE A 38 -4.899 -17.143 -13.894 1.00 55.13 H new ATOM 0 HE1 PHE A 38 -3.246 -18.884 -18.185 1.00 54.34 H new ATOM 0 HE2 PHE A 38 -6.054 -16.553 -15.980 1.00 51.41 H new ATOM 0 HZ PHE A 38 -5.228 -17.423 -18.131 1.00 61.32 H new ATOM 581 N LYS A 39 -1.101 -20.613 -11.879 1.00 53.13 N ATOM 582 CA LYS A 39 -0.161 -20.763 -10.775 1.00 23.05 C ATOM 583 C LYS A 39 1.130 -20.034 -11.120 1.00 42.32 C ATOM 584 O LYS A 39 2.143 -20.161 -10.436 1.00 34.42 O ATOM 585 CB LYS A 39 0.127 -22.245 -10.469 1.00 11.21 C ATOM 586 CG LYS A 39 1.009 -22.951 -11.496 1.00 5.30 C ATOM 587 CD LYS A 39 0.260 -23.289 -12.775 1.00 54.34 C ATOM 588 CE LYS A 39 -0.832 -24.320 -12.536 1.00 42.23 C ATOM 589 NZ LYS A 39 -0.289 -25.597 -12.000 1.00 34.44 N ATOM 0 H LYS A 39 -0.699 -20.787 -12.800 1.00 53.13 H new ATOM 0 HA LYS A 39 -0.606 -20.329 -9.879 1.00 23.05 H new ATOM 0 HB2 LYS A 39 0.605 -22.313 -9.492 1.00 11.21 H new ATOM 0 HB3 LYS A 39 -0.821 -22.778 -10.398 1.00 11.21 H new ATOM 0 HG2 LYS A 39 1.862 -22.315 -11.736 1.00 5.30 H new ATOM 0 HG3 LYS A 39 1.407 -23.867 -11.059 1.00 5.30 H new ATOM 0 HD2 LYS A 39 -0.181 -22.382 -13.188 1.00 54.34 H new ATOM 0 HD3 LYS A 39 0.962 -23.669 -13.517 1.00 54.34 H new ATOM 0 HE2 LYS A 39 -1.564 -23.916 -11.837 1.00 42.23 H new ATOM 0 HE3 LYS A 39 -1.357 -24.514 -13.471 1.00 42.23 H new ATOM 0 HZ1 LYS A 39 -1.007 -26.344 -12.090 1.00 34.44 H new ATOM 0 HZ2 LYS A 39 0.560 -25.866 -12.537 1.00 34.44 H new ATOM 0 HZ3 LYS A 39 -0.040 -25.475 -10.998 1.00 34.44 H new ATOM 603 N SER A 40 1.072 -19.265 -12.195 1.00 55.43 N ATOM 604 CA SER A 40 2.223 -18.531 -12.680 1.00 41.40 C ATOM 605 C SER A 40 1.952 -17.034 -12.646 1.00 13.45 C ATOM 606 O SER A 40 0.799 -16.602 -12.590 1.00 43.55 O ATOM 607 CB SER A 40 2.551 -18.971 -14.107 1.00 1.44 C ATOM 608 OG SER A 40 2.680 -20.381 -14.180 1.00 1.40 O ATOM 0 H SER A 40 0.228 -19.134 -12.752 1.00 55.43 H new ATOM 0 HA SER A 40 3.074 -18.744 -12.033 1.00 41.40 H new ATOM 0 HB2 SER A 40 1.766 -18.637 -14.785 1.00 1.44 H new ATOM 0 HB3 SER A 40 3.477 -18.499 -14.435 1.00 1.44 H new ATOM 0 HG SER A 40 2.888 -20.643 -15.101 1.00 1.40 H new ATOM 614 N LEU A 41 3.016 -16.251 -12.676 1.00 32.44 N ATOM 615 CA LEU A 41 2.905 -14.804 -12.681 1.00 4.44 C ATOM 616 C LEU A 41 3.501 -14.249 -13.960 1.00 13.41 C ATOM 617 O LEU A 41 4.494 -14.772 -14.459 1.00 21.44 O ATOM 618 CB LEU A 41 3.620 -14.205 -11.468 1.00 72.04 C ATOM 619 CG LEU A 41 2.997 -14.548 -10.112 1.00 2.34 C ATOM 620 CD1 LEU A 41 3.861 -14.018 -8.979 1.00 64.15 C ATOM 621 CD2 LEU A 41 1.585 -13.986 -10.017 1.00 65.11 C ATOM 0 H LEU A 41 3.975 -16.598 -12.697 1.00 32.44 H new ATOM 0 HA LEU A 41 1.850 -14.534 -12.628 1.00 4.44 H new ATOM 0 HB2 LEU A 41 4.655 -14.546 -11.471 1.00 72.04 H new ATOM 0 HB3 LEU A 41 3.641 -13.121 -11.577 1.00 72.04 H new ATOM 0 HG LEU A 41 2.942 -15.633 -10.022 1.00 2.34 H new ATOM 0 HD11 LEU A 41 3.403 -14.271 -8.023 1.00 64.15 H new ATOM 0 HD12 LEU A 41 4.852 -14.468 -9.036 1.00 64.15 H new ATOM 0 HD13 LEU A 41 3.948 -12.935 -9.064 1.00 64.15 H new ATOM 0 HD21 LEU A 41 1.157 -14.239 -9.047 1.00 65.11 H new ATOM 0 HD22 LEU A 41 1.617 -12.902 -10.128 1.00 65.11 H new ATOM 0 HD23 LEU A 41 0.969 -14.414 -10.808 1.00 65.11 H new ATOM 633 N ASP A 42 2.906 -13.190 -14.479 1.00 75.15 N ATOM 634 CA ASP A 42 3.380 -12.589 -15.715 1.00 13.32 C ATOM 635 C ASP A 42 4.541 -11.654 -15.432 1.00 15.13 C ATOM 636 O ASP A 42 4.444 -10.759 -14.589 1.00 31.14 O ATOM 637 CB ASP A 42 2.263 -11.810 -16.415 1.00 65.10 C ATOM 638 CG ASP A 42 1.122 -12.691 -16.876 1.00 53.21 C ATOM 639 OD1 ASP A 42 1.234 -13.298 -17.961 1.00 12.24 O ATOM 640 OD2 ASP A 42 0.099 -12.764 -16.164 1.00 61.41 O ATOM 0 H ASP A 42 2.096 -12.729 -14.066 1.00 75.15 H new ATOM 0 HA ASP A 42 3.709 -13.395 -16.371 1.00 13.32 H new ATOM 0 HB2 ASP A 42 1.876 -11.051 -15.735 1.00 65.10 H new ATOM 0 HB3 ASP A 42 2.679 -11.285 -17.275 1.00 65.10 H new ATOM 645 N GLU A 43 5.640 -11.868 -16.132 1.00 53.44 N ATOM 646 CA GLU A 43 6.813 -11.027 -15.978 1.00 12.23 C ATOM 647 C GLU A 43 6.540 -9.662 -16.589 1.00 21.20 C ATOM 648 O GLU A 43 6.253 -9.550 -17.783 1.00 54.22 O ATOM 649 CB GLU A 43 8.057 -11.664 -16.622 1.00 14.30 C ATOM 650 CG GLU A 43 7.813 -13.008 -17.301 1.00 2.11 C ATOM 651 CD GLU A 43 7.041 -12.883 -18.598 1.00 2.01 C ATOM 652 OE1 GLU A 43 7.661 -12.577 -19.636 1.00 25.13 O ATOM 653 OE2 GLU A 43 5.811 -13.095 -18.586 1.00 22.22 O ATOM 0 H GLU A 43 5.745 -12.619 -16.814 1.00 53.44 H new ATOM 0 HA GLU A 43 7.019 -10.917 -14.913 1.00 12.23 H new ATOM 0 HB2 GLU A 43 8.462 -10.970 -17.358 1.00 14.30 H new ATOM 0 HB3 GLU A 43 8.819 -11.795 -15.854 1.00 14.30 H new ATOM 0 HG2 GLU A 43 8.771 -13.488 -17.500 1.00 2.11 H new ATOM 0 HG3 GLU A 43 7.265 -13.659 -16.620 1.00 2.11 H new ATOM 660 N GLY A 44 6.602 -8.632 -15.760 1.00 10.34 N ATOM 661 CA GLY A 44 6.314 -7.293 -16.224 1.00 51.01 C ATOM 662 C GLY A 44 4.964 -6.786 -15.752 1.00 21.40 C ATOM 663 O GLY A 44 4.633 -5.618 -15.952 1.00 34.43 O ATOM 0 H GLY A 44 6.847 -8.700 -14.772 1.00 10.34 H new ATOM 0 HA2 GLY A 44 7.094 -6.616 -15.874 1.00 51.01 H new ATOM 0 HA3 GLY A 44 6.343 -7.277 -17.313 1.00 51.01 H new ATOM 667 N GLN A 45 4.175 -7.653 -15.122 1.00 73.23 N ATOM 668 CA GLN A 45 2.868 -7.239 -14.625 1.00 63.42 C ATOM 669 C GLN A 45 3.011 -6.551 -13.271 1.00 24.21 C ATOM 670 O GLN A 45 3.911 -6.875 -12.487 1.00 64.53 O ATOM 671 CB GLN A 45 1.901 -8.429 -14.503 1.00 23.22 C ATOM 672 CG GLN A 45 2.096 -9.264 -13.245 1.00 31.24 C ATOM 673 CD GLN A 45 1.057 -10.356 -13.095 1.00 32.41 C ATOM 674 OE1 GLN A 45 -0.079 -10.216 -13.538 1.00 71.10 O ATOM 675 NE2 GLN A 45 1.437 -11.448 -12.452 1.00 73.23 N ATOM 0 H GLN A 45 4.413 -8.629 -14.946 1.00 73.23 H new ATOM 0 HA GLN A 45 2.451 -6.538 -15.348 1.00 63.42 H new ATOM 0 HB2 GLN A 45 0.877 -8.055 -14.522 1.00 23.22 H new ATOM 0 HB3 GLN A 45 2.022 -9.072 -15.375 1.00 23.22 H new ATOM 0 HG2 GLN A 45 3.089 -9.714 -13.264 1.00 31.24 H new ATOM 0 HG3 GLN A 45 2.059 -8.612 -12.373 1.00 31.24 H new ATOM 0 HE21 GLN A 45 2.391 -11.526 -12.099 1.00 73.23 H new ATOM 0 HE22 GLN A 45 0.776 -12.212 -12.309 1.00 73.23 H new ATOM 684 N ALA A 46 2.133 -5.595 -13.011 1.00 43.34 N ATOM 685 CA ALA A 46 2.104 -4.915 -11.728 1.00 24.03 C ATOM 686 C ALA A 46 1.119 -5.607 -10.802 1.00 73.33 C ATOM 687 O ALA A 46 -0.033 -5.826 -11.167 1.00 40.01 O ATOM 688 CB ALA A 46 1.726 -3.453 -11.909 1.00 54.15 C ATOM 0 H ALA A 46 1.429 -5.272 -13.675 1.00 43.34 H new ATOM 0 HA ALA A 46 3.098 -4.957 -11.283 1.00 24.03 H new ATOM 0 HB1 ALA A 46 1.709 -2.959 -10.938 1.00 54.15 H new ATOM 0 HB2 ALA A 46 2.458 -2.965 -12.552 1.00 54.15 H new ATOM 0 HB3 ALA A 46 0.739 -3.386 -12.367 1.00 54.15 H new ATOM 694 N VAL A 47 1.576 -5.961 -9.613 1.00 54.05 N ATOM 695 CA VAL A 47 0.744 -6.678 -8.656 1.00 40.52 C ATOM 696 C VAL A 47 1.080 -6.271 -7.232 1.00 52.44 C ATOM 697 O VAL A 47 2.128 -5.670 -6.975 1.00 11.41 O ATOM 698 CB VAL A 47 0.899 -8.208 -8.789 1.00 50.12 C ATOM 699 CG1 VAL A 47 0.067 -8.743 -9.942 1.00 3.04 C ATOM 700 CG2 VAL A 47 2.361 -8.572 -8.980 1.00 44.34 C ATOM 0 H VAL A 47 2.521 -5.764 -9.285 1.00 54.05 H new ATOM 0 HA VAL A 47 -0.289 -6.411 -8.881 1.00 40.52 H new ATOM 0 HB VAL A 47 0.537 -8.668 -7.870 1.00 50.12 H new ATOM 0 HG11 VAL A 47 0.195 -9.823 -10.013 1.00 3.04 H new ATOM 0 HG12 VAL A 47 -0.984 -8.513 -9.770 1.00 3.04 H new ATOM 0 HG13 VAL A 47 0.392 -8.277 -10.872 1.00 3.04 H new ATOM 0 HG21 VAL A 47 2.458 -9.654 -9.073 1.00 44.34 H new ATOM 0 HG22 VAL A 47 2.740 -8.095 -9.884 1.00 44.34 H new ATOM 0 HG23 VAL A 47 2.937 -8.229 -8.121 1.00 44.34 H new ATOM 710 N THR A 48 0.185 -6.600 -6.316 1.00 51.12 N ATOM 711 CA THR A 48 0.368 -6.280 -4.918 1.00 3.44 C ATOM 712 C THR A 48 0.779 -7.528 -4.143 1.00 51.13 C ATOM 713 O THR A 48 0.219 -8.606 -4.335 1.00 53.42 O ATOM 714 CB THR A 48 -0.929 -5.707 -4.310 1.00 71.34 C ATOM 715 OG1 THR A 48 -1.494 -4.724 -5.185 1.00 21.01 O ATOM 716 CG2 THR A 48 -0.665 -5.078 -2.949 1.00 14.31 C ATOM 0 H THR A 48 -0.683 -7.094 -6.523 1.00 51.12 H new ATOM 0 HA THR A 48 1.154 -5.528 -4.845 1.00 3.44 H new ATOM 0 HB THR A 48 -1.631 -6.532 -4.184 1.00 71.34 H new ATOM 0 HG1 THR A 48 -0.774 -4.234 -5.635 1.00 21.01 H new ATOM 0 HG21 THR A 48 -1.597 -4.682 -2.544 1.00 14.31 H new ATOM 0 HG22 THR A 48 -0.266 -5.832 -2.271 1.00 14.31 H new ATOM 0 HG23 THR A 48 0.057 -4.268 -3.056 1.00 14.31 H new ATOM 724 N PHE A 49 1.763 -7.376 -3.278 1.00 74.53 N ATOM 725 CA PHE A 49 2.231 -8.470 -2.441 1.00 71.12 C ATOM 726 C PHE A 49 2.427 -7.973 -1.027 1.00 33.02 C ATOM 727 O PHE A 49 2.857 -6.843 -0.820 1.00 60.52 O ATOM 728 CB PHE A 49 3.564 -9.023 -2.955 1.00 71.34 C ATOM 729 CG PHE A 49 3.455 -10.000 -4.090 1.00 72.34 C ATOM 730 CD1 PHE A 49 3.165 -9.573 -5.374 1.00 1.34 C ATOM 731 CD2 PHE A 49 3.673 -11.349 -3.872 1.00 31.12 C ATOM 732 CE1 PHE A 49 3.091 -10.475 -6.417 1.00 30.03 C ATOM 733 CE2 PHE A 49 3.598 -12.254 -4.911 1.00 32.32 C ATOM 734 CZ PHE A 49 3.308 -11.816 -6.185 1.00 45.33 C ATOM 0 H PHE A 49 2.260 -6.497 -3.134 1.00 74.53 H new ATOM 0 HA PHE A 49 1.484 -9.263 -2.468 1.00 71.12 H new ATOM 0 HB2 PHE A 49 4.187 -8.187 -3.274 1.00 71.34 H new ATOM 0 HB3 PHE A 49 4.081 -9.508 -2.127 1.00 71.34 H new ATOM 0 HD1 PHE A 49 2.995 -8.523 -5.562 1.00 1.34 H new ATOM 0 HD2 PHE A 49 3.905 -11.698 -2.876 1.00 31.12 H new ATOM 0 HE1 PHE A 49 2.863 -10.130 -7.415 1.00 30.03 H new ATOM 0 HE2 PHE A 49 3.766 -13.305 -4.726 1.00 32.32 H new ATOM 0 HZ PHE A 49 3.251 -12.522 -7.000 1.00 45.33 H new ATOM 744 N ASP A 50 2.102 -8.795 -0.052 1.00 75.35 N ATOM 745 CA ASP A 50 2.405 -8.443 1.324 1.00 62.34 C ATOM 746 C ASP A 50 3.817 -8.904 1.651 1.00 34.53 C ATOM 747 O ASP A 50 4.071 -10.093 1.839 1.00 42.54 O ATOM 748 CB ASP A 50 1.397 -9.050 2.296 1.00 12.14 C ATOM 749 CG ASP A 50 1.570 -8.499 3.696 1.00 52.50 C ATOM 750 OD1 ASP A 50 1.709 -7.262 3.836 1.00 34.53 O ATOM 751 OD2 ASP A 50 1.552 -9.290 4.660 1.00 42.21 O ATOM 0 H ASP A 50 1.637 -9.694 -0.179 1.00 75.35 H new ATOM 0 HA ASP A 50 2.337 -7.361 1.434 1.00 62.34 H new ATOM 0 HB2 ASP A 50 0.385 -8.845 1.946 1.00 12.14 H new ATOM 0 HB3 ASP A 50 1.515 -10.133 2.314 1.00 12.14 H new ATOM 756 N VAL A 51 4.738 -7.955 1.687 1.00 24.12 N ATOM 757 CA VAL A 51 6.152 -8.272 1.792 1.00 71.45 C ATOM 758 C VAL A 51 6.588 -8.436 3.246 1.00 34.45 C ATOM 759 O VAL A 51 6.157 -7.695 4.131 1.00 60.42 O ATOM 760 CB VAL A 51 7.019 -7.192 1.092 1.00 21.41 C ATOM 761 CG1 VAL A 51 6.828 -5.825 1.737 1.00 72.13 C ATOM 762 CG2 VAL A 51 8.492 -7.588 1.089 1.00 3.22 C ATOM 0 H VAL A 51 4.531 -6.957 1.645 1.00 24.12 H new ATOM 0 HA VAL A 51 6.304 -9.225 1.285 1.00 71.45 H new ATOM 0 HB VAL A 51 6.685 -7.123 0.057 1.00 21.41 H new ATOM 0 HG11 VAL A 51 7.449 -5.091 1.224 1.00 72.13 H new ATOM 0 HG12 VAL A 51 5.781 -5.531 1.663 1.00 72.13 H new ATOM 0 HG13 VAL A 51 7.117 -5.874 2.787 1.00 72.13 H new ATOM 0 HG21 VAL A 51 9.076 -6.813 0.592 1.00 3.22 H new ATOM 0 HG22 VAL A 51 8.840 -7.703 2.116 1.00 3.22 H new ATOM 0 HG23 VAL A 51 8.614 -8.531 0.557 1.00 3.22 H new ATOM 772 N GLU A 52 7.419 -9.437 3.480 1.00 75.45 N ATOM 773 CA GLU A 52 8.012 -9.671 4.783 1.00 13.24 C ATOM 774 C GLU A 52 9.528 -9.614 4.660 1.00 3.22 C ATOM 775 O GLU A 52 10.081 -9.922 3.602 1.00 74.33 O ATOM 776 CB GLU A 52 7.606 -11.047 5.319 1.00 45.11 C ATOM 777 CG GLU A 52 6.111 -11.307 5.302 1.00 71.04 C ATOM 778 CD GLU A 52 5.769 -12.723 5.719 1.00 45.10 C ATOM 779 OE1 GLU A 52 5.823 -13.633 4.864 1.00 40.20 O ATOM 780 OE2 GLU A 52 5.454 -12.939 6.906 1.00 63.01 O ATOM 0 H GLU A 52 7.702 -10.112 2.769 1.00 75.45 H new ATOM 0 HA GLU A 52 7.659 -8.904 5.472 1.00 13.24 H new ATOM 0 HB2 GLU A 52 8.103 -11.816 4.728 1.00 45.11 H new ATOM 0 HB3 GLU A 52 7.969 -11.147 6.342 1.00 45.11 H new ATOM 0 HG2 GLU A 52 5.615 -10.604 5.971 1.00 71.04 H new ATOM 0 HG3 GLU A 52 5.724 -11.122 4.300 1.00 71.04 H new ATOM 787 N GLU A 53 10.203 -9.217 5.722 1.00 34.32 N ATOM 788 CA GLU A 53 11.653 -9.262 5.741 1.00 11.32 C ATOM 789 C GLU A 53 12.099 -10.592 6.330 1.00 25.14 C ATOM 790 O GLU A 53 11.925 -10.843 7.525 1.00 14.50 O ATOM 791 CB GLU A 53 12.228 -8.094 6.542 1.00 31.24 C ATOM 792 CG GLU A 53 11.835 -6.731 5.996 1.00 63.44 C ATOM 793 CD GLU A 53 12.561 -5.598 6.689 1.00 54.15 C ATOM 794 OE1 GLU A 53 12.399 -5.444 7.914 1.00 14.52 O ATOM 795 OE2 GLU A 53 13.299 -4.854 6.008 1.00 74.00 O ATOM 0 H GLU A 53 9.775 -8.862 6.577 1.00 34.32 H new ATOM 0 HA GLU A 53 12.028 -9.172 4.721 1.00 11.32 H new ATOM 0 HB2 GLU A 53 11.892 -8.173 7.576 1.00 31.24 H new ATOM 0 HB3 GLU A 53 13.315 -8.172 6.553 1.00 31.24 H new ATOM 0 HG2 GLU A 53 12.049 -6.696 4.928 1.00 63.44 H new ATOM 0 HG3 GLU A 53 10.760 -6.593 6.111 1.00 63.44 H new ATOM 802 N GLY A 54 12.652 -11.447 5.487 1.00 41.12 N ATOM 803 CA GLY A 54 12.999 -12.784 5.915 1.00 32.54 C ATOM 804 C GLY A 54 14.401 -12.873 6.473 1.00 41.41 C ATOM 805 O GLY A 54 15.074 -11.859 6.660 1.00 11.23 O ATOM 0 H GLY A 54 12.867 -11.239 4.512 1.00 41.12 H new ATOM 0 HA2 GLY A 54 12.289 -13.114 6.673 1.00 32.54 H new ATOM 0 HA3 GLY A 54 12.904 -13.467 5.071 1.00 32.54 H new ATOM 809 N GLN A 55 14.844 -14.094 6.728 1.00 72.21 N ATOM 810 CA GLN A 55 16.171 -14.331 7.282 1.00 14.44 C ATOM 811 C GLN A 55 17.242 -14.214 6.200 1.00 2.31 C ATOM 812 O GLN A 55 18.412 -13.971 6.490 1.00 30.32 O ATOM 813 CB GLN A 55 16.227 -15.718 7.919 1.00 71.44 C ATOM 814 CG GLN A 55 15.243 -15.915 9.060 1.00 64.40 C ATOM 815 CD GLN A 55 15.584 -15.086 10.282 1.00 71.23 C ATOM 816 OE1 GLN A 55 16.341 -15.525 11.148 1.00 53.32 O ATOM 817 NE2 GLN A 55 15.017 -13.894 10.374 1.00 24.15 N ATOM 0 H GLN A 55 14.302 -14.941 6.560 1.00 72.21 H new ATOM 0 HA GLN A 55 16.366 -13.574 8.042 1.00 14.44 H new ATOM 0 HB2 GLN A 55 16.032 -16.467 7.151 1.00 71.44 H new ATOM 0 HB3 GLN A 55 17.237 -15.896 8.289 1.00 71.44 H new ATOM 0 HG2 GLN A 55 14.241 -15.654 8.718 1.00 64.40 H new ATOM 0 HG3 GLN A 55 15.221 -16.969 9.337 1.00 64.40 H new ATOM 0 HE21 GLN A 55 14.395 -13.566 9.635 1.00 24.15 H new ATOM 0 HE22 GLN A 55 15.202 -13.303 11.184 1.00 24.15 H new ATOM 826 N ARG A 56 16.830 -14.390 4.949 1.00 70.30 N ATOM 827 CA ARG A 56 17.759 -14.337 3.825 1.00 1.23 C ATOM 828 C ARG A 56 17.556 -13.069 3.004 1.00 64.42 C ATOM 829 O ARG A 56 18.508 -12.518 2.453 1.00 3.31 O ATOM 830 CB ARG A 56 17.581 -15.565 2.932 1.00 62.13 C ATOM 831 CG ARG A 56 17.895 -16.873 3.634 1.00 24.14 C ATOM 832 CD ARG A 56 19.346 -16.923 4.083 1.00 73.31 C ATOM 833 NE ARG A 56 19.645 -18.144 4.820 1.00 20.13 N ATOM 834 CZ ARG A 56 20.646 -18.967 4.521 1.00 51.32 C ATOM 835 NH1 ARG A 56 21.452 -18.696 3.501 1.00 11.04 N ATOM 836 NH2 ARG A 56 20.846 -20.059 5.247 1.00 34.32 N ATOM 0 H ARG A 56 15.861 -14.570 4.688 1.00 70.30 H new ATOM 0 HA ARG A 56 18.772 -14.328 4.228 1.00 1.23 H new ATOM 0 HB2 ARG A 56 16.554 -15.594 2.568 1.00 62.13 H new ATOM 0 HB3 ARG A 56 18.226 -15.466 2.059 1.00 62.13 H new ATOM 0 HG2 ARG A 56 17.240 -16.991 4.498 1.00 24.14 H new ATOM 0 HG3 ARG A 56 17.691 -17.707 2.963 1.00 24.14 H new ATOM 0 HD2 ARG A 56 19.998 -16.856 3.212 1.00 73.31 H new ATOM 0 HD3 ARG A 56 19.562 -16.058 4.710 1.00 73.31 H new ATOM 0 HE ARG A 56 19.050 -18.382 5.614 1.00 20.13 H new ATOM 0 HH11 ARG A 56 21.304 -17.854 2.944 1.00 11.04 H new ATOM 0 HH12 ARG A 56 22.219 -19.329 3.275 1.00 11.04 H new ATOM 0 HH21 ARG A 56 20.232 -20.267 6.034 1.00 34.32 H new ATOM 0 HH22 ARG A 56 21.614 -20.690 5.018 1.00 34.32 H new ATOM 850 N GLY A 57 16.313 -12.618 2.929 1.00 72.43 N ATOM 851 CA GLY A 57 15.986 -11.440 2.159 1.00 1.21 C ATOM 852 C GLY A 57 14.494 -11.192 2.143 1.00 44.51 C ATOM 853 O GLY A 57 13.757 -11.854 2.875 1.00 53.34 O ATOM 0 H GLY A 57 15.517 -13.054 3.395 1.00 72.43 H new ATOM 0 HA2 GLY A 57 16.496 -10.574 2.580 1.00 1.21 H new ATOM 0 HA3 GLY A 57 16.348 -11.558 1.138 1.00 1.21 H new ATOM 857 N PRO A 58 14.017 -10.248 1.320 1.00 30.45 N ATOM 858 CA PRO A 58 12.596 -9.909 1.242 1.00 4.53 C ATOM 859 C PRO A 58 11.763 -11.060 0.691 1.00 44.52 C ATOM 860 O PRO A 58 11.977 -11.511 -0.431 1.00 4.15 O ATOM 861 CB PRO A 58 12.551 -8.710 0.285 1.00 64.33 C ATOM 862 CG PRO A 58 13.959 -8.235 0.170 1.00 14.21 C ATOM 863 CD PRO A 58 14.823 -9.441 0.394 1.00 24.01 C ATOM 0 HA PRO A 58 12.179 -9.692 2.225 1.00 4.53 H new ATOM 0 HB2 PRO A 58 12.155 -9.000 -0.688 1.00 64.33 H new ATOM 0 HB3 PRO A 58 11.903 -7.924 0.672 1.00 64.33 H new ATOM 0 HG2 PRO A 58 14.145 -7.799 -0.812 1.00 14.21 H new ATOM 0 HG3 PRO A 58 14.171 -7.461 0.908 1.00 14.21 H new ATOM 0 HD2 PRO A 58 15.025 -9.973 -0.536 1.00 24.01 H new ATOM 0 HD3 PRO A 58 15.788 -9.174 0.825 1.00 24.01 H new ATOM 871 N GLN A 59 10.823 -11.537 1.486 1.00 44.14 N ATOM 872 CA GLN A 59 9.951 -12.623 1.069 1.00 24.11 C ATOM 873 C GLN A 59 8.555 -12.098 0.772 1.00 22.43 C ATOM 874 O GLN A 59 8.018 -11.276 1.511 1.00 2.24 O ATOM 875 CB GLN A 59 9.901 -13.725 2.134 1.00 72.43 C ATOM 876 CG GLN A 59 9.731 -13.207 3.554 1.00 11.12 C ATOM 877 CD GLN A 59 9.660 -14.322 4.580 1.00 14.24 C ATOM 878 OE1 GLN A 59 10.685 -14.788 5.077 1.00 51.23 O ATOM 879 NE2 GLN A 59 8.451 -14.733 4.928 1.00 30.41 N ATOM 0 H GLN A 59 10.642 -11.189 2.428 1.00 44.14 H new ATOM 0 HA GLN A 59 10.358 -13.057 0.156 1.00 24.11 H new ATOM 0 HB2 GLN A 59 9.077 -14.401 1.904 1.00 72.43 H new ATOM 0 HB3 GLN A 59 10.819 -14.311 2.079 1.00 72.43 H new ATOM 0 HG2 GLN A 59 10.564 -12.547 3.798 1.00 11.12 H new ATOM 0 HG3 GLN A 59 8.822 -12.608 3.611 1.00 11.12 H new ATOM 0 HE21 GLN A 59 7.627 -14.320 4.491 1.00 30.41 H new ATOM 0 HE22 GLN A 59 8.344 -15.462 5.633 1.00 30.41 H new ATOM 888 N ALA A 60 7.979 -12.562 -0.324 1.00 1.11 N ATOM 889 CA ALA A 60 6.666 -12.105 -0.740 1.00 54.05 C ATOM 890 C ALA A 60 5.580 -13.090 -0.325 1.00 35.33 C ATOM 891 O ALA A 60 5.634 -14.274 -0.666 1.00 65.20 O ATOM 892 CB ALA A 60 6.643 -11.890 -2.244 1.00 62.14 C ATOM 0 H ALA A 60 8.401 -13.255 -0.942 1.00 1.11 H new ATOM 0 HA ALA A 60 6.461 -11.157 -0.242 1.00 54.05 H new ATOM 0 HB1 ALA A 60 5.654 -11.547 -2.547 1.00 62.14 H new ATOM 0 HB2 ALA A 60 7.386 -11.140 -2.516 1.00 62.14 H new ATOM 0 HB3 ALA A 60 6.873 -12.828 -2.749 1.00 62.14 H new ATOM 898 N ALA A 61 4.605 -12.598 0.422 1.00 65.33 N ATOM 899 CA ALA A 61 3.466 -13.399 0.824 1.00 63.12 C ATOM 900 C ALA A 61 2.179 -12.689 0.445 1.00 72.24 C ATOM 901 O ALA A 61 2.201 -11.497 0.168 1.00 53.00 O ATOM 902 CB ALA A 61 3.508 -13.660 2.318 1.00 2.31 C ATOM 0 H ALA A 61 4.583 -11.637 0.764 1.00 65.33 H new ATOM 0 HA ALA A 61 3.505 -14.358 0.307 1.00 63.12 H new ATOM 0 HB1 ALA A 61 2.647 -14.263 2.606 1.00 2.31 H new ATOM 0 HB2 ALA A 61 4.425 -14.194 2.568 1.00 2.31 H new ATOM 0 HB3 ALA A 61 3.483 -12.711 2.854 1.00 2.31 H new ATOM 908 N ASN A 62 1.071 -13.425 0.444 1.00 62.12 N ATOM 909 CA ASN A 62 -0.245 -12.878 0.092 1.00 1.32 C ATOM 910 C ASN A 62 -0.210 -12.168 -1.252 1.00 43.14 C ATOM 911 O ASN A 62 0.064 -10.962 -1.325 1.00 52.01 O ATOM 912 CB ASN A 62 -0.754 -11.902 1.156 1.00 23.12 C ATOM 913 CG ASN A 62 -0.767 -12.499 2.542 1.00 24.14 C ATOM 914 OD1 ASN A 62 0.328 -12.318 3.255 1.00 72.35 O flip ATOM 915 ND2 ASN A 62 -1.752 -13.104 2.967 1.00 73.52 N flip ATOM 0 H ASN A 62 1.055 -14.416 0.686 1.00 62.12 H new ATOM 0 HA ASN A 62 -0.926 -13.727 0.033 1.00 1.32 H new ATOM 0 HB2 ASN A 62 -0.126 -11.011 1.155 1.00 23.12 H new ATOM 0 HB3 ASN A 62 -1.762 -11.581 0.895 1.00 23.12 H new ATOM 0 HD21 ASN A 62 -2.575 -13.217 2.376 1.00 73.52 H new ATOM 0 HD22 ASN A 62 -1.744 -13.492 3.910 1.00 73.52 H new ATOM 922 N VAL A 63 -0.453 -12.919 -2.312 1.00 14.11 N ATOM 923 CA VAL A 63 -0.523 -12.338 -3.643 1.00 72.30 C ATOM 924 C VAL A 63 -1.881 -11.677 -3.875 1.00 5.21 C ATOM 925 O VAL A 63 -2.920 -12.322 -3.740 1.00 21.24 O ATOM 926 CB VAL A 63 -0.293 -13.403 -4.739 1.00 20.52 C ATOM 927 CG1 VAL A 63 -0.292 -12.771 -6.124 1.00 54.22 C ATOM 928 CG2 VAL A 63 1.000 -14.162 -4.495 1.00 13.10 C ATOM 0 H VAL A 63 -0.605 -13.927 -2.279 1.00 14.11 H new ATOM 0 HA VAL A 63 0.267 -11.589 -3.705 1.00 72.30 H new ATOM 0 HB VAL A 63 -1.119 -14.113 -4.692 1.00 20.52 H new ATOM 0 HG11 VAL A 63 -0.128 -13.543 -6.876 1.00 54.22 H new ATOM 0 HG12 VAL A 63 -1.252 -12.287 -6.304 1.00 54.22 H new ATOM 0 HG13 VAL A 63 0.505 -12.030 -6.185 1.00 54.22 H new ATOM 0 HG21 VAL A 63 1.139 -14.906 -5.280 1.00 13.10 H new ATOM 0 HG22 VAL A 63 1.838 -13.465 -4.503 1.00 13.10 H new ATOM 0 HG23 VAL A 63 0.952 -14.661 -3.527 1.00 13.10 H new ATOM 938 N GLN A 64 -1.867 -10.396 -4.215 1.00 1.43 N ATOM 939 CA GLN A 64 -3.086 -9.679 -4.562 1.00 1.02 C ATOM 940 C GLN A 64 -2.950 -9.086 -5.963 1.00 64.32 C ATOM 941 O GLN A 64 -1.986 -8.378 -6.258 1.00 23.55 O ATOM 942 CB GLN A 64 -3.374 -8.576 -3.536 1.00 70.11 C ATOM 943 CG GLN A 64 -4.682 -7.835 -3.782 1.00 33.33 C ATOM 944 CD GLN A 64 -4.885 -6.660 -2.841 1.00 3.01 C ATOM 945 OE1 GLN A 64 -3.927 -6.024 -2.399 1.00 75.13 O ATOM 946 NE2 GLN A 64 -6.137 -6.354 -2.536 1.00 71.21 N ATOM 0 H GLN A 64 -1.020 -9.829 -4.258 1.00 1.43 H new ATOM 0 HA GLN A 64 -3.923 -10.377 -4.551 1.00 1.02 H new ATOM 0 HB2 GLN A 64 -3.399 -9.017 -2.539 1.00 70.11 H new ATOM 0 HB3 GLN A 64 -2.553 -7.859 -3.547 1.00 70.11 H new ATOM 0 HG2 GLN A 64 -4.702 -7.477 -4.811 1.00 33.33 H new ATOM 0 HG3 GLN A 64 -5.514 -8.531 -3.670 1.00 33.33 H new ATOM 0 HE21 GLN A 64 -6.905 -6.904 -2.921 1.00 71.21 H new ATOM 0 HE22 GLN A 64 -6.333 -5.568 -1.916 1.00 71.21 H new ATOM 955 N LYS A 65 -3.902 -9.394 -6.829 1.00 44.11 N ATOM 956 CA LYS A 65 -3.838 -8.966 -8.218 1.00 50.14 C ATOM 957 C LYS A 65 -4.137 -7.479 -8.364 1.00 44.01 C ATOM 958 O LYS A 65 -5.166 -6.992 -7.893 1.00 65.03 O ATOM 959 CB LYS A 65 -4.824 -9.775 -9.063 1.00 22.33 C ATOM 960 CG LYS A 65 -4.689 -9.520 -10.553 1.00 64.41 C ATOM 961 CD LYS A 65 -3.280 -9.826 -11.022 1.00 13.40 C ATOM 962 CE LYS A 65 -3.143 -9.708 -12.531 1.00 1.03 C ATOM 963 NZ LYS A 65 -3.502 -8.352 -13.030 1.00 30.23 N ATOM 0 H LYS A 65 -4.731 -9.940 -6.594 1.00 44.11 H new ATOM 0 HA LYS A 65 -2.822 -9.142 -8.570 1.00 50.14 H new ATOM 0 HB2 LYS A 65 -4.673 -10.837 -8.868 1.00 22.33 H new ATOM 0 HB3 LYS A 65 -5.841 -9.535 -8.751 1.00 22.33 H new ATOM 0 HG2 LYS A 65 -5.402 -10.138 -11.099 1.00 64.41 H new ATOM 0 HG3 LYS A 65 -4.934 -8.481 -10.773 1.00 64.41 H new ATOM 0 HD2 LYS A 65 -2.581 -9.142 -10.540 1.00 13.40 H new ATOM 0 HD3 LYS A 65 -3.005 -10.834 -10.711 1.00 13.40 H new ATOM 0 HE2 LYS A 65 -2.117 -9.938 -12.819 1.00 1.03 H new ATOM 0 HE3 LYS A 65 -3.782 -10.449 -13.010 1.00 1.03 H new ATOM 0 HZ1 LYS A 65 -2.905 -8.113 -13.847 1.00 30.23 H new ATOM 0 HZ2 LYS A 65 -4.502 -8.341 -13.317 1.00 30.23 H new ATOM 0 HZ3 LYS A 65 -3.351 -7.653 -12.275 1.00 30.23 H new ATOM 977 N ALA A 66 -3.228 -6.764 -9.008 1.00 71.34 N ATOM 978 CA ALA A 66 -3.457 -5.376 -9.353 1.00 55.23 C ATOM 979 C ALA A 66 -3.957 -5.287 -10.787 1.00 13.22 C ATOM 980 O ALA A 66 -3.369 -5.962 -11.664 1.00 45.43 O ATOM 981 CB ALA A 66 -2.191 -4.551 -9.166 1.00 60.34 C ATOM 982 OXT ALA A 66 -4.937 -4.559 -11.032 1.00 0.00 O ATOM 0 H ALA A 66 -2.321 -7.127 -9.302 1.00 71.34 H new ATOM 0 HA ALA A 66 -4.215 -4.965 -8.686 1.00 55.23 H new ATOM 0 HB1 ALA A 66 -2.391 -3.513 -9.432 1.00 60.34 H new ATOM 0 HB2 ALA A 66 -1.873 -4.604 -8.125 1.00 60.34 H new ATOM 0 HB3 ALA A 66 -1.402 -4.945 -9.807 1.00 60.34 H new