USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 473 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 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 29 HIS : no HD1:sc= 0.831 K(o=2,f=-6.1!) USER MOD Set 2.2: A 31 SER OG : rot 110:sc= 0.264 USER MOD Set 2.3: A 59 GLN : amide:sc= 0.878 K(o=2,f=-3) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 178:sc= -0.0158 (180deg=-0.0196) USER MOD Single : A 3 GLN : amide:sc= -0.91 K(o=-0.91,f=-2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= 1.1 (180deg=0.616) USER MOD Single : A 10 ASN : amide:sc= -2.17 K(o=-2.2,f=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0288) USER MOD Single : A 22 ASN : amide:sc= -0.0249 X(o=-0.025,f=-0.025) USER MOD Single : A 34 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.2!) USER MOD Single : A 45 GLN :FLIP amide:sc= -3.27! C(o=-5!,f=-3.3!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.792 K(o=-0.79,f=-4.2!) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 138:sc= 0.655 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.501 -2.514 1.113 1.00 0.00 N ATOM 2 CA MET A 1 1.735 -1.808 -0.166 1.00 52.33 C ATOM 3 C MET A 1 2.877 -2.445 -0.956 1.00 31.41 C ATOM 4 O MET A 1 3.581 -1.747 -1.689 1.00 65.45 O ATOM 5 CB MET A 1 2.091 -0.340 0.092 1.00 13.12 C ATOM 6 CG MET A 1 0.964 0.503 0.665 1.00 72.24 C ATOM 7 SD MET A 1 1.455 2.227 0.882 1.00 53.12 S ATOM 8 CE MET A 1 -0.053 2.936 1.532 1.00 43.31 C ATOM 0 H1 MET A 1 0.742 -2.036 1.640 1.00 0.00 H new ATOM 0 H2 MET A 1 1.222 -3.497 0.921 1.00 0.00 H new ATOM 0 H3 MET A 1 2.374 -2.506 1.679 1.00 0.00 H new ATOM 0 HA MET A 1 0.814 -1.880 -0.744 1.00 52.33 H new ATOM 0 HB2 MET A 1 2.938 -0.302 0.778 1.00 13.12 H new ATOM 0 HB3 MET A 1 2.420 0.109 -0.845 1.00 13.12 H new ATOM 0 HG2 MET A 1 0.100 0.452 0.002 1.00 72.24 H new ATOM 0 HG3 MET A 1 0.654 0.090 1.625 1.00 72.24 H new ATOM 0 HE1 MET A 1 0.095 4.000 1.717 1.00 43.31 H new ATOM 0 HE2 MET A 1 -0.859 2.802 0.810 1.00 43.31 H new ATOM 0 HE3 MET A 1 -0.316 2.439 2.466 1.00 43.31 H new ATOM 20 N GLU A 2 3.060 -3.760 -0.858 1.00 33.40 N ATOM 21 CA GLU A 2 4.188 -4.381 -1.529 1.00 52.14 C ATOM 22 C GLU A 2 3.818 -4.729 -2.969 1.00 13.31 C ATOM 23 O GLU A 2 3.592 -5.886 -3.319 1.00 13.20 O ATOM 24 CB GLU A 2 4.675 -5.606 -0.755 1.00 12.03 C ATOM 25 CG GLU A 2 5.365 -5.263 0.557 1.00 15.10 C ATOM 26 CD GLU A 2 6.671 -4.516 0.353 1.00 44.14 C ATOM 27 OE1 GLU A 2 7.636 -5.128 -0.155 1.00 22.43 O ATOM 28 OE2 GLU A 2 6.734 -3.314 0.681 1.00 23.32 O ATOM 0 H GLU A 2 2.458 -4.397 -0.335 1.00 33.40 H new ATOM 0 HA GLU A 2 5.015 -3.671 -1.559 1.00 52.14 H new ATOM 0 HB2 GLU A 2 3.825 -6.257 -0.550 1.00 12.03 H new ATOM 0 HB3 GLU A 2 5.365 -6.171 -1.382 1.00 12.03 H new ATOM 0 HG2 GLU A 2 4.696 -4.657 1.167 1.00 15.10 H new ATOM 0 HG3 GLU A 2 5.559 -6.181 1.112 1.00 15.10 H new ATOM 35 N GLN A 3 3.717 -3.690 -3.784 1.00 34.44 N ATOM 36 CA GLN A 3 3.384 -3.830 -5.191 1.00 63.41 C ATOM 37 C GLN A 3 4.666 -3.804 -6.014 1.00 0.35 C ATOM 38 O GLN A 3 5.605 -3.080 -5.684 1.00 74.53 O ATOM 39 CB GLN A 3 2.428 -2.695 -5.606 1.00 31.11 C ATOM 40 CG GLN A 3 1.864 -2.812 -7.020 1.00 72.33 C ATOM 41 CD GLN A 3 2.831 -2.349 -8.095 1.00 3.41 C ATOM 42 OE1 GLN A 3 3.647 -1.454 -7.874 1.00 31.53 O ATOM 43 NE2 GLN A 3 2.749 -2.963 -9.265 1.00 3.44 N ATOM 0 H GLN A 3 3.864 -2.725 -3.487 1.00 34.44 H new ATOM 0 HA GLN A 3 2.881 -4.780 -5.369 1.00 63.41 H new ATOM 0 HB2 GLN A 3 1.597 -2.664 -4.901 1.00 31.11 H new ATOM 0 HB3 GLN A 3 2.956 -1.745 -5.519 1.00 31.11 H new ATOM 0 HG2 GLN A 3 1.591 -3.850 -7.210 1.00 72.33 H new ATOM 0 HG3 GLN A 3 0.948 -2.224 -7.088 1.00 72.33 H new ATOM 0 HE21 GLN A 3 2.058 -3.700 -9.407 1.00 3.44 H new ATOM 0 HE22 GLN A 3 3.377 -2.699 -10.025 1.00 3.44 H new ATOM 52 N GLY A 4 4.721 -4.607 -7.066 1.00 20.31 N ATOM 53 CA GLY A 4 5.900 -4.630 -7.903 1.00 43.12 C ATOM 54 C GLY A 4 5.707 -5.458 -9.150 1.00 22.21 C ATOM 55 O GLY A 4 4.660 -6.082 -9.340 1.00 62.44 O ATOM 0 H GLY A 4 3.974 -5.240 -7.353 1.00 20.31 H new ATOM 0 HA2 GLY A 4 6.162 -3.610 -8.185 1.00 43.12 H new ATOM 0 HA3 GLY A 4 6.739 -5.028 -7.332 1.00 43.12 H new ATOM 59 N THR A 5 6.718 -5.464 -9.998 1.00 62.31 N ATOM 60 CA THR A 5 6.689 -6.240 -11.224 1.00 3.12 C ATOM 61 C THR A 5 7.463 -7.543 -11.040 1.00 2.24 C ATOM 62 O THR A 5 8.558 -7.546 -10.468 1.00 52.23 O ATOM 63 CB THR A 5 7.298 -5.433 -12.389 1.00 41.34 C ATOM 64 OG1 THR A 5 6.651 -4.158 -12.482 1.00 15.00 O ATOM 65 CG2 THR A 5 7.154 -6.169 -13.713 1.00 23.21 C ATOM 0 H THR A 5 7.578 -4.934 -9.858 1.00 62.31 H new ATOM 0 HA THR A 5 5.650 -6.470 -11.461 1.00 3.12 H new ATOM 0 HB THR A 5 8.361 -5.301 -12.186 1.00 41.34 H new ATOM 0 HG1 THR A 5 7.041 -3.647 -13.222 1.00 15.00 H new ATOM 0 HG21 THR A 5 7.594 -5.571 -14.511 1.00 23.21 H new ATOM 0 HG22 THR A 5 7.667 -7.129 -13.653 1.00 23.21 H new ATOM 0 HG23 THR A 5 6.098 -6.335 -13.924 1.00 23.21 H new ATOM 73 N VAL A 6 6.886 -8.645 -11.500 1.00 44.43 N ATOM 74 CA VAL A 6 7.549 -9.936 -11.429 1.00 41.12 C ATOM 75 C VAL A 6 8.731 -9.953 -12.384 1.00 4.40 C ATOM 76 O VAL A 6 8.556 -9.854 -13.600 1.00 0.13 O ATOM 77 CB VAL A 6 6.591 -11.095 -11.782 1.00 3.03 C ATOM 78 CG1 VAL A 6 7.296 -12.439 -11.654 1.00 34.20 C ATOM 79 CG2 VAL A 6 5.352 -11.050 -10.900 1.00 65.32 C ATOM 0 H VAL A 6 5.960 -8.669 -11.926 1.00 44.43 H new ATOM 0 HA VAL A 6 7.887 -10.080 -10.403 1.00 41.12 H new ATOM 0 HB VAL A 6 6.278 -10.976 -12.819 1.00 3.03 H new ATOM 0 HG11 VAL A 6 6.601 -13.240 -11.908 1.00 34.20 H new ATOM 0 HG12 VAL A 6 8.148 -12.469 -12.333 1.00 34.20 H new ATOM 0 HG13 VAL A 6 7.644 -12.571 -10.629 1.00 34.20 H new ATOM 0 HG21 VAL A 6 4.688 -11.874 -11.163 1.00 65.32 H new ATOM 0 HG22 VAL A 6 5.646 -11.140 -9.854 1.00 65.32 H new ATOM 0 HG23 VAL A 6 4.833 -10.104 -11.050 1.00 65.32 H new ATOM 89 N LYS A 7 9.930 -10.057 -11.831 1.00 43.44 N ATOM 90 CA LYS A 7 11.143 -10.034 -12.630 1.00 13.03 C ATOM 91 C LYS A 7 11.256 -11.316 -13.441 1.00 0.02 C ATOM 92 O LYS A 7 11.295 -11.277 -14.673 1.00 4.05 O ATOM 93 CB LYS A 7 12.376 -9.857 -11.734 1.00 51.53 C ATOM 94 CG LYS A 7 13.686 -9.739 -12.501 1.00 4.20 C ATOM 95 CD LYS A 7 13.687 -8.529 -13.422 1.00 3.34 C ATOM 96 CE LYS A 7 13.641 -7.227 -12.639 1.00 1.02 C ATOM 97 NZ LYS A 7 13.445 -6.051 -13.525 1.00 20.44 N ATOM 0 H LYS A 7 10.088 -10.158 -10.828 1.00 43.44 H new ATOM 0 HA LYS A 7 11.094 -9.187 -13.315 1.00 13.03 H new ATOM 0 HB2 LYS A 7 12.243 -8.965 -11.122 1.00 51.53 H new ATOM 0 HB3 LYS A 7 12.441 -10.704 -11.051 1.00 51.53 H new ATOM 0 HG2 LYS A 7 14.515 -9.662 -11.797 1.00 4.20 H new ATOM 0 HG3 LYS A 7 13.848 -10.644 -13.087 1.00 4.20 H new ATOM 0 HD2 LYS A 7 14.581 -8.547 -14.046 1.00 3.34 H new ATOM 0 HD3 LYS A 7 12.829 -8.581 -14.092 1.00 3.34 H new ATOM 0 HE2 LYS A 7 12.832 -7.271 -11.910 1.00 1.02 H new ATOM 0 HE3 LYS A 7 14.568 -7.108 -12.079 1.00 1.02 H new ATOM 0 HZ1 LYS A 7 12.976 -5.290 -12.993 1.00 20.44 H new ATOM 0 HZ2 LYS A 7 14.368 -5.716 -13.867 1.00 20.44 H new ATOM 0 HZ3 LYS A 7 12.853 -6.322 -14.336 1.00 20.44 H new ATOM 111 N TRP A 8 11.288 -12.446 -12.741 1.00 53.31 N ATOM 112 CA TRP A 8 11.380 -13.752 -13.385 1.00 44.03 C ATOM 113 C TRP A 8 11.212 -14.851 -12.342 1.00 4.24 C ATOM 114 O TRP A 8 11.423 -14.618 -11.156 1.00 74.54 O ATOM 115 CB TRP A 8 12.720 -13.910 -14.117 1.00 4.02 C ATOM 116 CG TRP A 8 12.761 -15.105 -15.020 1.00 4.12 C ATOM 117 CD1 TRP A 8 12.010 -15.303 -16.142 1.00 25.52 C ATOM 118 CD2 TRP A 8 13.593 -16.264 -14.884 1.00 61.14 C ATOM 119 NE1 TRP A 8 12.314 -16.516 -16.706 1.00 44.13 N ATOM 120 CE2 TRP A 8 13.284 -17.125 -15.955 1.00 33.40 C ATOM 121 CE3 TRP A 8 14.562 -16.661 -13.961 1.00 24.21 C ATOM 122 CZ2 TRP A 8 13.915 -18.354 -16.129 1.00 2.43 C ATOM 123 CZ3 TRP A 8 15.187 -17.881 -14.135 1.00 12.30 C ATOM 124 CH2 TRP A 8 14.860 -18.716 -15.210 1.00 53.03 C ATOM 0 H TRP A 8 11.251 -12.483 -11.722 1.00 53.31 H new ATOM 0 HA TRP A 8 10.583 -13.833 -14.124 1.00 44.03 H new ATOM 0 HB2 TRP A 8 12.914 -13.012 -14.704 1.00 4.02 H new ATOM 0 HB3 TRP A 8 13.521 -13.990 -13.382 1.00 4.02 H new ATOM 0 HD1 TRP A 8 11.282 -14.606 -16.530 1.00 25.52 H new ATOM 0 HE1 TRP A 8 11.887 -16.902 -17.548 1.00 44.13 H new ATOM 0 HE3 TRP A 8 14.819 -16.026 -13.126 1.00 24.21 H new ATOM 0 HZ2 TRP A 8 13.667 -18.998 -16.960 1.00 2.43 H new ATOM 0 HZ3 TRP A 8 15.941 -18.196 -13.429 1.00 12.30 H new ATOM 0 HH2 TRP A 8 15.364 -19.665 -15.315 1.00 53.03 H new ATOM 135 N PHE A 9 10.832 -16.042 -12.781 1.00 14.53 N ATOM 136 CA PHE A 9 10.596 -17.152 -11.871 1.00 52.23 C ATOM 137 C PHE A 9 11.455 -18.359 -12.247 1.00 12.33 C ATOM 138 O PHE A 9 11.258 -18.985 -13.288 1.00 11.41 O ATOM 139 CB PHE A 9 9.101 -17.520 -11.846 1.00 42.12 C ATOM 140 CG PHE A 9 8.505 -17.839 -13.194 1.00 34.24 C ATOM 141 CD1 PHE A 9 8.259 -16.833 -14.118 1.00 3.04 C ATOM 142 CD2 PHE A 9 8.180 -19.144 -13.531 1.00 0.32 C ATOM 143 CE1 PHE A 9 7.704 -17.125 -15.349 1.00 72.31 C ATOM 144 CE2 PHE A 9 7.625 -19.439 -14.761 1.00 62.12 C ATOM 145 CZ PHE A 9 7.388 -18.429 -15.670 1.00 73.22 C ATOM 0 H PHE A 9 10.680 -16.264 -13.765 1.00 14.53 H new ATOM 0 HA PHE A 9 10.885 -16.840 -10.867 1.00 52.23 H new ATOM 0 HB2 PHE A 9 8.964 -18.381 -11.191 1.00 42.12 H new ATOM 0 HB3 PHE A 9 8.545 -16.693 -11.405 1.00 42.12 H new ATOM 0 HD1 PHE A 9 8.504 -15.810 -13.872 1.00 3.04 H new ATOM 0 HD2 PHE A 9 8.363 -19.939 -12.824 1.00 0.32 H new ATOM 0 HE1 PHE A 9 7.518 -16.333 -16.059 1.00 72.31 H new ATOM 0 HE2 PHE A 9 7.377 -20.460 -15.011 1.00 62.12 H new ATOM 0 HZ PHE A 9 6.955 -18.659 -16.632 1.00 73.22 H new ATOM 155 N ASN A 10 12.417 -18.685 -11.399 1.00 2.34 N ATOM 156 CA ASN A 10 13.292 -19.816 -11.658 1.00 41.21 C ATOM 157 C ASN A 10 12.582 -21.112 -11.294 1.00 13.21 C ATOM 158 O ASN A 10 12.662 -21.605 -10.167 1.00 55.24 O ATOM 159 CB ASN A 10 14.639 -19.676 -10.920 1.00 44.21 C ATOM 160 CG ASN A 10 14.502 -19.483 -9.419 1.00 24.31 C ATOM 161 OD1 ASN A 10 14.577 -20.433 -8.644 1.00 11.04 O ATOM 162 ND2 ASN A 10 14.297 -18.247 -8.999 1.00 22.32 N ATOM 0 H ASN A 10 12.611 -18.186 -10.531 1.00 2.34 H new ATOM 0 HA ASN A 10 13.524 -19.837 -12.723 1.00 41.21 H new ATOM 0 HB2 ASN A 10 15.240 -20.566 -11.109 1.00 44.21 H new ATOM 0 HB3 ASN A 10 15.184 -18.829 -11.337 1.00 44.21 H new ATOM 0 HD21 ASN A 10 14.195 -18.057 -8.002 1.00 22.32 H new ATOM 0 HD22 ASN A 10 14.240 -17.483 -9.672 1.00 22.32 H new ATOM 169 N ALA A 11 11.851 -21.642 -12.264 1.00 41.33 N ATOM 170 CA ALA A 11 11.073 -22.855 -12.069 1.00 11.41 C ATOM 171 C ALA A 11 11.965 -24.053 -11.761 1.00 3.32 C ATOM 172 O ALA A 11 11.480 -25.097 -11.323 1.00 3.54 O ATOM 173 CB ALA A 11 10.210 -23.135 -13.288 1.00 3.23 C ATOM 0 H ALA A 11 11.781 -21.246 -13.201 1.00 41.33 H new ATOM 0 HA ALA A 11 10.425 -22.696 -11.207 1.00 11.41 H new ATOM 0 HB1 ALA A 11 9.635 -24.046 -13.125 1.00 3.23 H new ATOM 0 HB2 ALA A 11 9.529 -22.300 -13.451 1.00 3.23 H new ATOM 0 HB3 ALA A 11 10.847 -23.260 -14.164 1.00 3.23 H new ATOM 179 N GLU A 12 13.266 -23.903 -12.003 1.00 14.14 N ATOM 180 CA GLU A 12 14.235 -24.926 -11.634 1.00 60.33 C ATOM 181 C GLU A 12 14.153 -25.209 -10.135 1.00 75.24 C ATOM 182 O GLU A 12 14.123 -26.364 -9.711 1.00 4.42 O ATOM 183 CB GLU A 12 15.648 -24.480 -12.027 1.00 32.32 C ATOM 184 CG GLU A 12 16.746 -25.463 -11.646 1.00 31.24 C ATOM 185 CD GLU A 12 16.503 -26.868 -12.165 1.00 22.15 C ATOM 186 OE1 GLU A 12 16.301 -27.035 -13.386 1.00 43.23 O ATOM 187 OE2 GLU A 12 16.537 -27.814 -11.351 1.00 51.21 O ATOM 0 H GLU A 12 13.671 -23.082 -12.453 1.00 14.14 H new ATOM 0 HA GLU A 12 14.004 -25.846 -12.171 1.00 60.33 H new ATOM 0 HB2 GLU A 12 15.679 -24.319 -13.105 1.00 32.32 H new ATOM 0 HB3 GLU A 12 15.857 -23.520 -11.556 1.00 32.32 H new ATOM 0 HG2 GLU A 12 17.698 -25.100 -12.033 1.00 31.24 H new ATOM 0 HG3 GLU A 12 16.834 -25.495 -10.560 1.00 31.24 H new ATOM 194 N LYS A 13 14.092 -24.151 -9.336 1.00 11.44 N ATOM 195 CA LYS A 13 13.943 -24.308 -7.896 1.00 43.05 C ATOM 196 C LYS A 13 12.471 -24.238 -7.519 1.00 71.51 C ATOM 197 O LYS A 13 11.995 -24.997 -6.673 1.00 54.31 O ATOM 198 CB LYS A 13 14.714 -23.229 -7.133 1.00 51.23 C ATOM 199 CG LYS A 13 16.209 -23.209 -7.410 1.00 33.10 C ATOM 200 CD LYS A 13 16.935 -22.322 -6.410 1.00 51.13 C ATOM 201 CE LYS A 13 18.407 -22.159 -6.753 1.00 13.35 C ATOM 202 NZ LYS A 13 18.608 -21.282 -7.935 1.00 14.30 N ATOM 0 H LYS A 13 14.143 -23.184 -9.657 1.00 11.44 H new ATOM 0 HA LYS A 13 14.352 -25.280 -7.622 1.00 43.05 H new ATOM 0 HB2 LYS A 13 14.297 -22.254 -7.386 1.00 51.23 H new ATOM 0 HB3 LYS A 13 14.557 -23.375 -6.064 1.00 51.23 H new ATOM 0 HG2 LYS A 13 16.606 -24.223 -7.358 1.00 33.10 H new ATOM 0 HG3 LYS A 13 16.391 -22.847 -8.422 1.00 33.10 H new ATOM 0 HD2 LYS A 13 16.459 -21.342 -6.383 1.00 51.13 H new ATOM 0 HD3 LYS A 13 16.841 -22.750 -5.412 1.00 51.13 H new ATOM 0 HE2 LYS A 13 18.935 -21.740 -5.896 1.00 13.35 H new ATOM 0 HE3 LYS A 13 18.844 -23.138 -6.949 1.00 13.35 H new ATOM 0 HZ1 LYS A 13 19.624 -21.101 -8.064 1.00 14.30 H new ATOM 0 HZ2 LYS A 13 18.229 -21.750 -8.783 1.00 14.30 H new ATOM 0 HZ3 LYS A 13 18.112 -20.380 -7.787 1.00 14.30 H new ATOM 216 N GLY A 14 11.754 -23.338 -8.174 1.00 45.52 N ATOM 217 CA GLY A 14 10.361 -23.112 -7.854 1.00 44.51 C ATOM 218 C GLY A 14 10.164 -21.796 -7.137 1.00 24.41 C ATOM 219 O GLY A 14 9.238 -21.641 -6.340 1.00 44.51 O ATOM 0 H GLY A 14 12.117 -22.755 -8.928 1.00 45.52 H new ATOM 0 HA2 GLY A 14 9.770 -23.121 -8.770 1.00 44.51 H new ATOM 0 HA3 GLY A 14 9.993 -23.926 -7.230 1.00 44.51 H new ATOM 223 N PHE A 15 11.037 -20.841 -7.428 1.00 5.03 N ATOM 224 CA PHE A 15 10.996 -19.540 -6.779 1.00 12.40 C ATOM 225 C PHE A 15 10.828 -18.441 -7.808 1.00 12.43 C ATOM 226 O PHE A 15 11.362 -18.525 -8.910 1.00 72.35 O ATOM 227 CB PHE A 15 12.274 -19.280 -5.977 1.00 22.13 C ATOM 228 CG PHE A 15 12.353 -20.027 -4.680 1.00 65.54 C ATOM 229 CD1 PHE A 15 11.707 -19.547 -3.553 1.00 72.24 C ATOM 230 CD2 PHE A 15 13.082 -21.198 -4.584 1.00 31.12 C ATOM 231 CE1 PHE A 15 11.787 -20.223 -2.352 1.00 2.45 C ATOM 232 CE2 PHE A 15 13.165 -21.880 -3.388 1.00 24.14 C ATOM 233 CZ PHE A 15 12.517 -21.392 -2.270 1.00 74.12 C ATOM 0 H PHE A 15 11.785 -20.945 -8.113 1.00 5.03 H new ATOM 0 HA PHE A 15 10.145 -19.541 -6.098 1.00 12.40 H new ATOM 0 HB2 PHE A 15 13.134 -19.549 -6.590 1.00 22.13 H new ATOM 0 HB3 PHE A 15 12.349 -18.212 -5.773 1.00 22.13 H new ATOM 0 HD1 PHE A 15 11.134 -18.633 -3.614 1.00 72.24 H new ATOM 0 HD2 PHE A 15 13.592 -21.583 -5.455 1.00 31.12 H new ATOM 0 HE1 PHE A 15 11.280 -19.839 -1.479 1.00 2.45 H new ATOM 0 HE2 PHE A 15 13.736 -22.795 -3.326 1.00 24.14 H new ATOM 0 HZ PHE A 15 12.581 -21.924 -1.333 1.00 74.12 H new ATOM 243 N GLY A 16 10.084 -17.419 -7.450 1.00 35.11 N ATOM 244 CA GLY A 16 9.968 -16.267 -8.306 1.00 43.32 C ATOM 245 C GLY A 16 10.605 -15.053 -7.678 1.00 11.50 C ATOM 246 O GLY A 16 10.591 -14.907 -6.457 1.00 2.41 O ATOM 0 H GLY A 16 9.556 -17.364 -6.579 1.00 35.11 H new ATOM 0 HA2 GLY A 16 10.442 -16.474 -9.265 1.00 43.32 H new ATOM 0 HA3 GLY A 16 8.916 -16.065 -8.508 1.00 43.32 H new ATOM 250 N PHE A 17 11.174 -14.191 -8.495 1.00 1.43 N ATOM 251 CA PHE A 17 11.730 -12.952 -8.002 1.00 13.00 C ATOM 252 C PHE A 17 10.901 -11.784 -8.492 1.00 62.45 C ATOM 253 O PHE A 17 10.562 -11.696 -9.680 1.00 1.31 O ATOM 254 CB PHE A 17 13.182 -12.774 -8.455 1.00 31.13 C ATOM 255 CG PHE A 17 14.149 -13.715 -7.800 1.00 71.21 C ATOM 256 CD1 PHE A 17 14.485 -13.561 -6.465 1.00 20.30 C ATOM 257 CD2 PHE A 17 14.728 -14.747 -8.518 1.00 72.13 C ATOM 258 CE1 PHE A 17 15.378 -14.420 -5.860 1.00 31.30 C ATOM 259 CE2 PHE A 17 15.624 -15.609 -7.918 1.00 62.42 C ATOM 260 CZ PHE A 17 15.949 -15.446 -6.588 1.00 73.52 C ATOM 0 H PHE A 17 11.263 -14.327 -9.502 1.00 1.43 H new ATOM 0 HA PHE A 17 11.712 -12.986 -6.913 1.00 13.00 H new ATOM 0 HB2 PHE A 17 13.233 -12.911 -9.535 1.00 31.13 H new ATOM 0 HB3 PHE A 17 13.492 -11.750 -8.249 1.00 31.13 H new ATOM 0 HD1 PHE A 17 14.043 -12.760 -5.892 1.00 20.30 H new ATOM 0 HD2 PHE A 17 14.476 -14.879 -9.560 1.00 72.13 H new ATOM 0 HE1 PHE A 17 15.631 -14.291 -4.818 1.00 31.30 H new ATOM 0 HE2 PHE A 17 16.070 -16.410 -8.489 1.00 62.42 H new ATOM 0 HZ PHE A 17 16.649 -16.119 -6.116 1.00 73.52 H new ATOM 270 N ILE A 18 10.590 -10.888 -7.576 1.00 12.42 N ATOM 271 CA ILE A 18 9.835 -9.693 -7.891 1.00 60.34 C ATOM 272 C ILE A 18 10.660 -8.468 -7.517 1.00 41.11 C ATOM 273 O ILE A 18 11.404 -8.492 -6.532 1.00 31.12 O ATOM 274 CB ILE A 18 8.473 -9.685 -7.154 1.00 4.52 C ATOM 275 CG1 ILE A 18 7.656 -10.915 -7.566 1.00 2.15 C ATOM 276 CG2 ILE A 18 7.697 -8.405 -7.441 1.00 41.11 C ATOM 277 CD1 ILE A 18 6.342 -11.060 -6.834 1.00 54.35 C ATOM 0 H ILE A 18 10.854 -10.968 -6.594 1.00 12.42 H new ATOM 0 HA ILE A 18 9.626 -9.675 -8.961 1.00 60.34 H new ATOM 0 HB ILE A 18 8.660 -9.722 -6.081 1.00 4.52 H new ATOM 0 HG12 ILE A 18 7.459 -10.864 -8.637 1.00 2.15 H new ATOM 0 HG13 ILE A 18 8.255 -11.809 -7.394 1.00 2.15 H new ATOM 0 HG21 ILE A 18 6.746 -8.429 -6.910 1.00 41.11 H new ATOM 0 HG22 ILE A 18 8.277 -7.545 -7.107 1.00 41.11 H new ATOM 0 HG23 ILE A 18 7.512 -8.324 -8.512 1.00 41.11 H new ATOM 0 HD11 ILE A 18 5.827 -11.955 -7.184 1.00 54.35 H new ATOM 0 HD12 ILE A 18 6.529 -11.145 -5.764 1.00 54.35 H new ATOM 0 HD13 ILE A 18 5.720 -10.185 -7.025 1.00 54.35 H new ATOM 289 N GLU A 19 10.536 -7.410 -8.302 1.00 22.34 N ATOM 290 CA GLU A 19 11.384 -6.243 -8.139 1.00 64.44 C ATOM 291 C GLU A 19 10.660 -5.135 -7.385 1.00 11.12 C ATOM 292 O GLU A 19 9.543 -4.749 -7.734 1.00 14.20 O ATOM 293 CB GLU A 19 11.854 -5.749 -9.510 1.00 61.25 C ATOM 294 CG GLU A 19 12.792 -4.552 -9.455 1.00 34.34 C ATOM 295 CD GLU A 19 13.558 -4.358 -10.746 1.00 42.33 C ATOM 296 OE1 GLU A 19 12.945 -3.969 -11.760 1.00 2.54 O ATOM 297 OE2 GLU A 19 14.778 -4.628 -10.763 1.00 60.45 O ATOM 0 H GLU A 19 9.856 -7.336 -9.058 1.00 22.34 H new ATOM 0 HA GLU A 19 12.254 -6.527 -7.547 1.00 64.44 H new ATOM 0 HB2 GLU A 19 12.357 -6.567 -10.025 1.00 61.25 H new ATOM 0 HB3 GLU A 19 10.981 -5.485 -10.107 1.00 61.25 H new ATOM 0 HG2 GLU A 19 12.216 -3.652 -9.239 1.00 34.34 H new ATOM 0 HG3 GLU A 19 13.497 -4.684 -8.634 1.00 34.34 H new ATOM 304 N ARG A 20 11.300 -4.655 -6.330 1.00 14.14 N ATOM 305 CA ARG A 20 10.786 -3.549 -5.544 1.00 22.11 C ATOM 306 C ARG A 20 11.840 -2.453 -5.470 1.00 73.11 C ATOM 307 O ARG A 20 13.021 -2.706 -5.718 1.00 43.02 O ATOM 308 CB ARG A 20 10.443 -4.021 -4.126 1.00 42.41 C ATOM 309 CG ARG A 20 9.752 -2.968 -3.272 1.00 74.33 C ATOM 310 CD ARG A 20 8.244 -3.088 -3.359 1.00 74.23 C ATOM 311 NE ARG A 20 7.788 -4.307 -2.704 1.00 3.12 N ATOM 312 CZ ARG A 20 7.317 -5.371 -3.340 1.00 53.41 C ATOM 313 NH1 ARG A 20 7.131 -5.350 -4.654 1.00 22.23 N ATOM 314 NH2 ARG A 20 7.022 -6.457 -2.647 1.00 74.14 N ATOM 0 H ARG A 20 12.191 -5.023 -5.996 1.00 14.14 H new ATOM 0 HA ARG A 20 9.883 -3.165 -6.018 1.00 22.11 H new ATOM 0 HB2 ARG A 20 9.800 -4.899 -4.192 1.00 42.41 H new ATOM 0 HB3 ARG A 20 11.360 -4.334 -3.627 1.00 42.41 H new ATOM 0 HG2 ARG A 20 10.068 -3.075 -2.234 1.00 74.33 H new ATOM 0 HG3 ARG A 20 10.059 -1.974 -3.598 1.00 74.33 H new ATOM 0 HD2 ARG A 20 7.777 -2.221 -2.891 1.00 74.23 H new ATOM 0 HD3 ARG A 20 7.934 -3.092 -4.404 1.00 74.23 H new ATOM 0 HE ARG A 20 7.834 -4.345 -1.686 1.00 3.12 H new ATOM 0 HH11 ARG A 20 7.351 -4.509 -5.187 1.00 22.23 H new ATOM 0 HH12 ARG A 20 6.768 -6.175 -5.131 1.00 22.23 H new ATOM 0 HH21 ARG A 20 7.157 -6.469 -1.636 1.00 74.14 H new ATOM 0 HH22 ARG A 20 6.659 -7.283 -3.123 1.00 74.14 H new ATOM 328 N GLU A 21 11.414 -1.246 -5.131 1.00 23.23 N ATOM 329 CA GLU A 21 12.335 -0.144 -4.905 1.00 24.25 C ATOM 330 C GLU A 21 13.257 -0.471 -3.727 1.00 34.11 C ATOM 331 O GLU A 21 14.470 -0.286 -3.800 1.00 20.50 O ATOM 332 CB GLU A 21 11.546 1.133 -4.616 1.00 71.52 C ATOM 333 CG GLU A 21 12.404 2.373 -4.456 1.00 52.12 C ATOM 334 CD GLU A 21 11.631 3.523 -3.848 1.00 40.23 C ATOM 335 OE1 GLU A 21 10.762 4.096 -4.536 1.00 12.15 O ATOM 336 OE2 GLU A 21 11.874 3.841 -2.664 1.00 2.34 O ATOM 0 H GLU A 21 10.431 -1.005 -5.006 1.00 23.23 H new ATOM 0 HA GLU A 21 12.943 0.007 -5.797 1.00 24.25 H new ATOM 0 HB2 GLU A 21 10.836 1.299 -5.426 1.00 71.52 H new ATOM 0 HB3 GLU A 21 10.964 0.988 -3.706 1.00 71.52 H new ATOM 0 HG2 GLU A 21 13.263 2.141 -3.827 1.00 52.12 H new ATOM 0 HG3 GLU A 21 12.794 2.672 -5.429 1.00 52.12 H new ATOM 343 N ASN A 22 12.661 -0.982 -2.651 1.00 11.00 N ATOM 344 CA ASN A 22 13.399 -1.327 -1.433 1.00 23.54 C ATOM 345 C ASN A 22 14.245 -2.590 -1.619 1.00 32.35 C ATOM 346 O ASN A 22 15.226 -2.805 -0.902 1.00 15.54 O ATOM 347 CB ASN A 22 12.412 -1.513 -0.268 1.00 41.04 C ATOM 348 CG ASN A 22 13.079 -1.962 1.022 1.00 12.35 C ATOM 349 OD1 ASN A 22 13.609 -1.146 1.777 1.00 43.02 O ATOM 350 ND2 ASN A 22 13.009 -3.256 1.306 1.00 41.45 N ATOM 0 H ASN A 22 11.660 -1.168 -2.597 1.00 11.00 H new ATOM 0 HA ASN A 22 14.083 -0.508 -1.208 1.00 23.54 H new ATOM 0 HB2 ASN A 22 11.890 -0.573 -0.090 1.00 41.04 H new ATOM 0 HB3 ASN A 22 11.659 -2.247 -0.553 1.00 41.04 H new ATOM 0 HD21 ASN A 22 13.403 -3.609 2.178 1.00 41.45 H new ATOM 0 HD22 ASN A 22 12.561 -3.898 0.652 1.00 41.45 H new ATOM 357 N GLY A 23 13.884 -3.412 -2.593 1.00 0.11 N ATOM 358 CA GLY A 23 14.611 -4.644 -2.817 1.00 24.20 C ATOM 359 C GLY A 23 14.132 -5.380 -4.049 1.00 31.40 C ATOM 360 O GLY A 23 12.965 -5.756 -4.141 1.00 2.32 O ATOM 0 H GLY A 23 13.104 -3.249 -3.230 1.00 0.11 H new ATOM 0 HA2 GLY A 23 15.673 -4.422 -2.919 1.00 24.20 H new ATOM 0 HA3 GLY A 23 14.503 -5.290 -1.946 1.00 24.20 H new ATOM 364 N ASP A 24 15.027 -5.584 -5.000 1.00 71.44 N ATOM 365 CA ASP A 24 14.683 -6.267 -6.239 1.00 2.41 C ATOM 366 C ASP A 24 15.106 -7.732 -6.178 1.00 5.25 C ATOM 367 O ASP A 24 15.797 -8.241 -7.062 1.00 52.11 O ATOM 368 CB ASP A 24 15.354 -5.560 -7.424 1.00 43.23 C ATOM 369 CG ASP A 24 16.873 -5.580 -7.362 1.00 42.53 C ATOM 370 OD1 ASP A 24 17.443 -5.166 -6.330 1.00 4.30 O ATOM 371 OD2 ASP A 24 17.506 -6.000 -8.356 1.00 43.34 O ATOM 0 H ASP A 24 16.001 -5.286 -4.939 1.00 71.44 H new ATOM 0 HA ASP A 24 13.602 -6.233 -6.374 1.00 2.41 H new ATOM 0 HB2 ASP A 24 15.030 -6.034 -8.350 1.00 43.23 H new ATOM 0 HB3 ASP A 24 15.013 -4.525 -7.459 1.00 43.23 H new ATOM 376 N ASP A 25 14.626 -8.418 -5.155 1.00 15.32 N ATOM 377 CA ASP A 25 14.968 -9.815 -4.928 1.00 0.04 C ATOM 378 C ASP A 25 13.995 -10.443 -3.941 1.00 41.05 C ATOM 379 O ASP A 25 14.383 -11.199 -3.052 1.00 74.34 O ATOM 380 CB ASP A 25 16.416 -9.957 -4.425 1.00 24.44 C ATOM 381 CG ASP A 25 16.764 -9.012 -3.290 1.00 52.13 C ATOM 382 OD1 ASP A 25 16.318 -9.238 -2.149 1.00 0.12 O ATOM 383 OD2 ASP A 25 17.510 -8.039 -3.534 1.00 20.41 O ATOM 0 H ASP A 25 13.991 -8.026 -4.460 1.00 15.32 H new ATOM 0 HA ASP A 25 14.891 -10.342 -5.879 1.00 0.04 H new ATOM 0 HB2 ASP A 25 16.577 -10.983 -4.094 1.00 24.44 H new ATOM 0 HB3 ASP A 25 17.099 -9.779 -5.256 1.00 24.44 H new ATOM 388 N VAL A 26 12.715 -10.161 -4.136 1.00 21.42 N ATOM 389 CA VAL A 26 11.684 -10.681 -3.252 1.00 4.21 C ATOM 390 C VAL A 26 11.279 -12.081 -3.691 1.00 75.41 C ATOM 391 O VAL A 26 10.801 -12.278 -4.811 1.00 62.23 O ATOM 392 CB VAL A 26 10.437 -9.770 -3.231 1.00 14.43 C ATOM 393 CG1 VAL A 26 9.384 -10.318 -2.278 1.00 22.32 C ATOM 394 CG2 VAL A 26 10.819 -8.343 -2.855 1.00 21.12 C ATOM 0 H VAL A 26 12.367 -9.577 -4.896 1.00 21.42 H new ATOM 0 HA VAL A 26 12.100 -10.713 -2.245 1.00 4.21 H new ATOM 0 HB VAL A 26 10.010 -9.754 -4.234 1.00 14.43 H new ATOM 0 HG11 VAL A 26 8.515 -9.660 -2.279 1.00 22.32 H new ATOM 0 HG12 VAL A 26 9.085 -11.315 -2.601 1.00 22.32 H new ATOM 0 HG13 VAL A 26 9.797 -10.371 -1.271 1.00 22.32 H new ATOM 0 HG21 VAL A 26 9.926 -7.718 -2.846 1.00 21.12 H new ATOM 0 HG22 VAL A 26 11.276 -8.337 -1.865 1.00 21.12 H new ATOM 0 HG23 VAL A 26 11.528 -7.952 -3.584 1.00 21.12 H new ATOM 404 N PHE A 27 11.487 -13.045 -2.801 1.00 32.12 N ATOM 405 CA PHE A 27 11.205 -14.444 -3.093 1.00 73.15 C ATOM 406 C PHE A 27 9.712 -14.735 -2.996 1.00 25.41 C ATOM 407 O PHE A 27 9.160 -14.849 -1.901 1.00 11.02 O ATOM 408 CB PHE A 27 11.955 -15.362 -2.118 1.00 14.05 C ATOM 409 CG PHE A 27 13.453 -15.301 -2.222 1.00 21.45 C ATOM 410 CD1 PHE A 27 14.165 -14.267 -1.634 1.00 71.15 C ATOM 411 CD2 PHE A 27 14.151 -16.292 -2.894 1.00 71.21 C ATOM 412 CE1 PHE A 27 15.543 -14.220 -1.717 1.00 54.12 C ATOM 413 CE2 PHE A 27 15.530 -16.250 -2.982 1.00 52.23 C ATOM 414 CZ PHE A 27 16.227 -15.213 -2.392 1.00 5.22 C ATOM 0 H PHE A 27 11.853 -12.880 -1.863 1.00 32.12 H new ATOM 0 HA PHE A 27 11.542 -14.638 -4.111 1.00 73.15 H new ATOM 0 HB2 PHE A 27 11.665 -15.102 -1.100 1.00 14.05 H new ATOM 0 HB3 PHE A 27 11.634 -16.390 -2.289 1.00 14.05 H new ATOM 0 HD1 PHE A 27 13.636 -13.489 -1.104 1.00 71.15 H new ATOM 0 HD2 PHE A 27 13.611 -17.106 -3.354 1.00 71.21 H new ATOM 0 HE1 PHE A 27 16.085 -13.408 -1.255 1.00 54.12 H new ATOM 0 HE2 PHE A 27 16.062 -17.027 -3.511 1.00 52.23 H new ATOM 0 HZ PHE A 27 17.304 -15.179 -2.458 1.00 5.22 H new ATOM 424 N VAL A 28 9.054 -14.857 -4.133 1.00 73.34 N ATOM 425 CA VAL A 28 7.653 -15.237 -4.145 1.00 4.20 C ATOM 426 C VAL A 28 7.533 -16.733 -4.409 1.00 1.43 C ATOM 427 O VAL A 28 8.223 -17.279 -5.272 1.00 71.13 O ATOM 428 CB VAL A 28 6.833 -14.434 -5.188 1.00 4.51 C ATOM 429 CG1 VAL A 28 7.334 -14.678 -6.602 1.00 4.41 C ATOM 430 CG2 VAL A 28 5.350 -14.761 -5.079 1.00 2.01 C ATOM 0 H VAL A 28 9.463 -14.700 -5.054 1.00 73.34 H new ATOM 0 HA VAL A 28 7.235 -15.001 -3.166 1.00 4.20 H new ATOM 0 HB VAL A 28 6.970 -13.375 -4.967 1.00 4.51 H new ATOM 0 HG11 VAL A 28 6.735 -14.099 -7.305 1.00 4.41 H new ATOM 0 HG12 VAL A 28 8.378 -14.372 -6.676 1.00 4.41 H new ATOM 0 HG13 VAL A 28 7.249 -15.738 -6.840 1.00 4.41 H new ATOM 0 HG21 VAL A 28 4.795 -14.186 -5.820 1.00 2.01 H new ATOM 0 HG22 VAL A 28 5.198 -15.825 -5.258 1.00 2.01 H new ATOM 0 HG23 VAL A 28 4.994 -14.506 -4.081 1.00 2.01 H new ATOM 440 N HIS A 29 6.687 -17.400 -3.638 1.00 52.32 N ATOM 441 CA HIS A 29 6.495 -18.831 -3.799 1.00 34.13 C ATOM 442 C HIS A 29 5.014 -19.181 -3.722 1.00 31.22 C ATOM 443 O HIS A 29 4.235 -18.493 -3.056 1.00 11.23 O ATOM 444 CB HIS A 29 7.329 -19.632 -2.779 1.00 72.22 C ATOM 445 CG HIS A 29 7.049 -19.351 -1.331 1.00 71.33 C ATOM 446 ND1 HIS A 29 6.669 -20.332 -0.445 1.00 21.55 N ATOM 447 CD2 HIS A 29 7.148 -18.211 -0.605 1.00 0.42 C ATOM 448 CE1 HIS A 29 6.544 -19.811 0.762 1.00 51.34 C ATOM 449 NE2 HIS A 29 6.830 -18.524 0.696 1.00 13.34 N ATOM 0 H HIS A 29 6.126 -16.975 -2.899 1.00 52.32 H new ATOM 0 HA HIS A 29 6.854 -19.115 -4.788 1.00 34.13 H new ATOM 0 HB2 HIS A 29 7.165 -20.694 -2.960 1.00 72.22 H new ATOM 0 HB3 HIS A 29 8.384 -19.436 -2.969 1.00 72.22 H new ATOM 0 HD2 HIS A 29 7.425 -17.237 -0.979 1.00 0.42 H new ATOM 0 HE1 HIS A 29 6.256 -20.348 1.654 1.00 51.34 H new ATOM 0 HE2 HIS A 29 6.817 -17.871 1.479 1.00 13.34 H new ATOM 458 N PHE A 30 4.639 -20.260 -4.398 1.00 20.33 N ATOM 459 CA PHE A 30 3.234 -20.588 -4.643 1.00 3.14 C ATOM 460 C PHE A 30 2.520 -21.121 -3.401 1.00 0.50 C ATOM 461 O PHE A 30 1.389 -21.595 -3.484 1.00 71.33 O ATOM 462 CB PHE A 30 3.123 -21.597 -5.788 1.00 34.35 C ATOM 463 CG PHE A 30 3.632 -21.067 -7.100 1.00 61.32 C ATOM 464 CD1 PHE A 30 2.839 -20.242 -7.882 1.00 64.14 C ATOM 465 CD2 PHE A 30 4.903 -21.390 -7.548 1.00 15.03 C ATOM 466 CE1 PHE A 30 3.305 -19.749 -9.086 1.00 61.23 C ATOM 467 CE2 PHE A 30 5.375 -20.899 -8.751 1.00 33.20 C ATOM 468 CZ PHE A 30 4.574 -20.079 -9.521 1.00 62.11 C ATOM 0 H PHE A 30 5.296 -20.933 -4.792 1.00 20.33 H new ATOM 0 HA PHE A 30 2.735 -19.658 -4.918 1.00 3.14 H new ATOM 0 HB2 PHE A 30 3.681 -22.496 -5.526 1.00 34.35 H new ATOM 0 HB3 PHE A 30 2.080 -21.892 -5.903 1.00 34.35 H new ATOM 0 HD1 PHE A 30 1.846 -19.982 -7.547 1.00 64.14 H new ATOM 0 HD2 PHE A 30 5.532 -22.033 -6.950 1.00 15.03 H new ATOM 0 HE1 PHE A 30 2.678 -19.106 -9.686 1.00 61.23 H new ATOM 0 HE2 PHE A 30 6.368 -21.156 -9.088 1.00 33.20 H new ATOM 0 HZ PHE A 30 4.939 -19.696 -10.462 1.00 62.11 H new ATOM 478 N SER A 31 3.169 -21.029 -2.253 1.00 11.04 N ATOM 479 CA SER A 31 2.544 -21.408 -0.994 1.00 53.05 C ATOM 480 C SER A 31 1.691 -20.256 -0.461 1.00 34.44 C ATOM 481 O SER A 31 0.959 -20.406 0.519 1.00 4.32 O ATOM 482 CB SER A 31 3.614 -21.793 0.027 1.00 2.22 C ATOM 483 OG SER A 31 4.560 -22.684 -0.544 1.00 54.35 O ATOM 0 H SER A 31 4.129 -20.695 -2.165 1.00 11.04 H new ATOM 0 HA SER A 31 1.898 -22.269 -1.166 1.00 53.05 H new ATOM 0 HB2 SER A 31 4.121 -20.897 0.384 1.00 2.22 H new ATOM 0 HB3 SER A 31 3.145 -22.260 0.893 1.00 2.22 H new ATOM 0 HG SER A 31 5.416 -22.221 -0.661 1.00 54.35 H new ATOM 489 N ALA A 32 1.796 -19.102 -1.119 1.00 31.10 N ATOM 490 CA ALA A 32 1.039 -17.919 -0.728 1.00 74.35 C ATOM 491 C ALA A 32 0.310 -17.318 -1.927 1.00 44.51 C ATOM 492 O ALA A 32 -0.093 -16.152 -1.905 1.00 22.43 O ATOM 493 CB ALA A 32 1.971 -16.891 -0.102 1.00 73.24 C ATOM 0 H ALA A 32 2.401 -18.964 -1.928 1.00 31.10 H new ATOM 0 HA ALA A 32 0.290 -18.214 0.007 1.00 74.35 H new ATOM 0 HB1 ALA A 32 1.399 -16.010 0.188 1.00 73.24 H new ATOM 0 HB2 ALA A 32 2.447 -17.321 0.780 1.00 73.24 H new ATOM 0 HB3 ALA A 32 2.736 -16.606 -0.824 1.00 73.24 H new ATOM 499 N ILE A 33 0.133 -18.125 -2.968 1.00 21.12 N ATOM 500 CA ILE A 33 -0.529 -17.673 -4.186 1.00 51.02 C ATOM 501 C ILE A 33 -2.048 -17.705 -3.999 1.00 52.04 C ATOM 502 O ILE A 33 -2.561 -18.490 -3.201 1.00 63.54 O ATOM 503 CB ILE A 33 -0.117 -18.538 -5.408 1.00 12.21 C ATOM 504 CG1 ILE A 33 -0.589 -17.899 -6.718 1.00 35.43 C ATOM 505 CG2 ILE A 33 -0.663 -19.955 -5.285 1.00 20.40 C ATOM 506 CD1 ILE A 33 0.041 -16.551 -6.997 1.00 62.44 C ATOM 0 H ILE A 33 0.440 -19.098 -2.992 1.00 21.12 H new ATOM 0 HA ILE A 33 -0.214 -16.648 -4.383 1.00 51.02 H new ATOM 0 HB ILE A 33 0.972 -18.589 -5.423 1.00 12.21 H new ATOM 0 HG12 ILE A 33 -0.363 -18.574 -7.544 1.00 35.43 H new ATOM 0 HG13 ILE A 33 -1.673 -17.785 -6.687 1.00 35.43 H new ATOM 0 HG21 ILE A 33 -0.359 -20.539 -6.154 1.00 20.40 H new ATOM 0 HG22 ILE A 33 -0.270 -20.419 -4.381 1.00 20.40 H new ATOM 0 HG23 ILE A 33 -1.751 -19.922 -5.232 1.00 20.40 H new ATOM 0 HD11 ILE A 33 -0.340 -16.159 -7.940 1.00 62.44 H new ATOM 0 HD12 ILE A 33 -0.206 -15.860 -6.191 1.00 62.44 H new ATOM 0 HD13 ILE A 33 1.123 -16.662 -7.061 1.00 62.44 H new ATOM 518 N GLN A 34 -2.753 -16.835 -4.709 1.00 4.01 N ATOM 519 CA GLN A 34 -4.206 -16.747 -4.607 1.00 53.51 C ATOM 520 C GLN A 34 -4.885 -17.776 -5.513 1.00 1.44 C ATOM 521 O GLN A 34 -4.260 -18.746 -5.950 1.00 33.30 O ATOM 522 CB GLN A 34 -4.674 -15.342 -4.989 1.00 52.33 C ATOM 523 CG GLN A 34 -4.343 -14.959 -6.423 1.00 0.20 C ATOM 524 CD GLN A 34 -5.063 -13.705 -6.867 1.00 62.11 C ATOM 525 OE1 GLN A 34 -6.158 -13.403 -6.395 1.00 51.44 O ATOM 526 NE2 GLN A 34 -4.462 -12.972 -7.786 1.00 52.33 N ATOM 0 H GLN A 34 -2.340 -16.175 -5.367 1.00 4.01 H new ATOM 0 HA GLN A 34 -4.484 -16.957 -3.574 1.00 53.51 H new ATOM 0 HB2 GLN A 34 -5.752 -15.275 -4.844 1.00 52.33 H new ATOM 0 HB3 GLN A 34 -4.216 -14.619 -4.314 1.00 52.33 H new ATOM 0 HG2 GLN A 34 -3.267 -14.809 -6.517 1.00 0.20 H new ATOM 0 HG3 GLN A 34 -4.610 -15.782 -7.086 1.00 0.20 H new ATOM 0 HE21 GLN A 34 -3.554 -13.257 -8.152 1.00 52.33 H new ATOM 0 HE22 GLN A 34 -4.906 -12.121 -8.130 1.00 52.33 H new ATOM 535 N GLY A 35 -6.168 -17.562 -5.780 1.00 74.14 N ATOM 536 CA GLY A 35 -6.905 -18.439 -6.663 1.00 1.22 C ATOM 537 C GLY A 35 -7.494 -17.690 -7.844 1.00 63.11 C ATOM 538 O GLY A 35 -6.811 -16.879 -8.469 1.00 1.32 O ATOM 0 H GLY A 35 -6.712 -16.790 -5.396 1.00 74.14 H new ATOM 0 HA2 GLY A 35 -6.245 -19.227 -7.026 1.00 1.22 H new ATOM 0 HA3 GLY A 35 -7.706 -18.925 -6.106 1.00 1.22 H new ATOM 542 N ASP A 36 -8.762 -17.972 -8.147 1.00 41.24 N ATOM 543 CA ASP A 36 -9.479 -17.334 -9.262 1.00 31.35 C ATOM 544 C ASP A 36 -8.827 -17.649 -10.604 1.00 61.41 C ATOM 545 O ASP A 36 -9.090 -16.982 -11.605 1.00 64.13 O ATOM 546 CB ASP A 36 -9.557 -15.812 -9.087 1.00 45.42 C ATOM 547 CG ASP A 36 -10.420 -15.389 -7.917 1.00 21.14 C ATOM 548 OD1 ASP A 36 -11.438 -16.056 -7.649 1.00 21.45 O ATOM 549 OD2 ASP A 36 -10.087 -14.373 -7.269 1.00 64.11 O ATOM 0 H ASP A 36 -9.324 -18.648 -7.629 1.00 41.24 H new ATOM 0 HA ASP A 36 -10.488 -17.745 -9.253 1.00 31.35 H new ATOM 0 HB2 ASP A 36 -8.551 -15.417 -8.949 1.00 45.42 H new ATOM 0 HB3 ASP A 36 -9.952 -15.368 -10.001 1.00 45.42 H new ATOM 554 N GLY A 37 -7.984 -18.669 -10.621 1.00 15.22 N ATOM 555 CA GLY A 37 -7.280 -19.024 -11.834 1.00 52.02 C ATOM 556 C GLY A 37 -5.900 -18.402 -11.895 1.00 5.14 C ATOM 557 O GLY A 37 -5.039 -18.854 -12.652 1.00 0.43 O ATOM 0 H GLY A 37 -7.775 -19.258 -9.815 1.00 15.22 H new ATOM 0 HA2 GLY A 37 -7.191 -20.109 -11.897 1.00 52.02 H new ATOM 0 HA3 GLY A 37 -7.861 -18.701 -12.698 1.00 52.02 H new ATOM 561 N PHE A 38 -5.678 -17.371 -11.088 1.00 13.00 N ATOM 562 CA PHE A 38 -4.394 -16.691 -11.065 1.00 1.12 C ATOM 563 C PHE A 38 -3.401 -17.459 -10.202 1.00 14.53 C ATOM 564 O PHE A 38 -3.163 -17.119 -9.045 1.00 11.04 O ATOM 565 CB PHE A 38 -4.541 -15.252 -10.558 1.00 33.13 C ATOM 566 CG PHE A 38 -5.360 -14.371 -11.460 1.00 34.30 C ATOM 567 CD1 PHE A 38 -4.788 -13.784 -12.579 1.00 43.31 C ATOM 568 CD2 PHE A 38 -6.696 -14.125 -11.188 1.00 72.13 C ATOM 569 CE1 PHE A 38 -5.534 -12.970 -13.409 1.00 13.43 C ATOM 570 CE2 PHE A 38 -7.447 -13.312 -12.016 1.00 3.10 C ATOM 571 CZ PHE A 38 -6.866 -12.734 -13.127 1.00 33.20 C ATOM 0 H PHE A 38 -6.371 -16.990 -10.443 1.00 13.00 H new ATOM 0 HA PHE A 38 -4.014 -16.652 -12.086 1.00 1.12 H new ATOM 0 HB2 PHE A 38 -5.000 -15.270 -9.569 1.00 33.13 H new ATOM 0 HB3 PHE A 38 -3.549 -14.815 -10.441 1.00 33.13 H new ATOM 0 HD1 PHE A 38 -3.747 -13.965 -12.804 1.00 43.31 H new ATOM 0 HD2 PHE A 38 -7.156 -14.573 -10.320 1.00 72.13 H new ATOM 0 HE1 PHE A 38 -5.077 -12.519 -14.277 1.00 13.43 H new ATOM 0 HE2 PHE A 38 -8.488 -13.129 -11.794 1.00 3.10 H new ATOM 0 HZ PHE A 38 -7.452 -12.098 -13.775 1.00 33.20 H new ATOM 581 N LYS A 39 -2.853 -18.514 -10.776 1.00 42.45 N ATOM 582 CA LYS A 39 -1.829 -19.308 -10.118 1.00 53.11 C ATOM 583 C LYS A 39 -0.554 -19.270 -10.941 1.00 61.14 C ATOM 584 O LYS A 39 0.428 -19.949 -10.642 1.00 72.23 O ATOM 585 CB LYS A 39 -2.320 -20.751 -9.911 1.00 22.52 C ATOM 586 CG LYS A 39 -2.941 -21.398 -11.149 1.00 52.04 C ATOM 587 CD LYS A 39 -1.892 -21.905 -12.132 1.00 21.24 C ATOM 588 CE LYS A 39 -2.538 -22.466 -13.390 1.00 73.25 C ATOM 589 NZ LYS A 39 -1.539 -22.997 -14.357 1.00 11.54 N ATOM 0 H LYS A 39 -3.103 -18.845 -11.708 1.00 42.45 H new ATOM 0 HA LYS A 39 -1.619 -18.889 -9.134 1.00 53.11 H new ATOM 0 HB2 LYS A 39 -1.480 -21.362 -9.581 1.00 22.52 H new ATOM 0 HB3 LYS A 39 -3.055 -20.758 -9.106 1.00 22.52 H new ATOM 0 HG2 LYS A 39 -3.577 -22.228 -10.841 1.00 52.04 H new ATOM 0 HG3 LYS A 39 -3.583 -20.674 -11.650 1.00 52.04 H new ATOM 0 HD2 LYS A 39 -1.218 -21.091 -12.399 1.00 21.24 H new ATOM 0 HD3 LYS A 39 -1.288 -22.677 -11.656 1.00 21.24 H new ATOM 0 HE2 LYS A 39 -3.231 -23.261 -13.115 1.00 73.25 H new ATOM 0 HE3 LYS A 39 -3.125 -21.685 -13.872 1.00 73.25 H new ATOM 0 HZ1 LYS A 39 -2.030 -23.367 -15.196 1.00 11.54 H new ATOM 0 HZ2 LYS A 39 -0.893 -22.234 -14.643 1.00 11.54 H new ATOM 0 HZ3 LYS A 39 -0.995 -23.762 -13.909 1.00 11.54 H new ATOM 603 N SER A 40 -0.590 -18.457 -11.982 1.00 63.44 N ATOM 604 CA SER A 40 0.526 -18.322 -12.891 1.00 11.41 C ATOM 605 C SER A 40 1.219 -16.983 -12.686 1.00 0.04 C ATOM 606 O SER A 40 0.584 -15.927 -12.749 1.00 40.53 O ATOM 607 CB SER A 40 0.030 -18.429 -14.332 1.00 54.11 C ATOM 608 OG SER A 40 -0.742 -19.603 -14.528 1.00 5.11 O ATOM 0 H SER A 40 -1.394 -17.875 -12.218 1.00 63.44 H new ATOM 0 HA SER A 40 1.240 -19.120 -12.691 1.00 11.41 H new ATOM 0 HB2 SER A 40 -0.569 -17.552 -14.578 1.00 54.11 H new ATOM 0 HB3 SER A 40 0.882 -18.434 -15.012 1.00 54.11 H new ATOM 0 HG SER A 40 -1.047 -19.643 -15.459 1.00 5.11 H new ATOM 614 N LEU A 41 2.511 -17.022 -12.422 1.00 12.12 N ATOM 615 CA LEU A 41 3.292 -15.804 -12.358 1.00 31.22 C ATOM 616 C LEU A 41 4.177 -15.722 -13.586 1.00 12.24 C ATOM 617 O LEU A 41 4.914 -16.657 -13.889 1.00 73.14 O ATOM 618 CB LEU A 41 4.136 -15.757 -11.082 1.00 34.42 C ATOM 619 CG LEU A 41 3.335 -15.676 -9.780 1.00 63.14 C ATOM 620 CD1 LEU A 41 4.265 -15.699 -8.579 1.00 1.03 C ATOM 621 CD2 LEU A 41 2.472 -14.421 -9.761 1.00 41.24 C ATOM 0 H LEU A 41 3.038 -17.878 -12.250 1.00 12.12 H new ATOM 0 HA LEU A 41 2.617 -14.948 -12.335 1.00 31.22 H new ATOM 0 HB2 LEU A 41 4.767 -16.645 -11.048 1.00 34.42 H new ATOM 0 HB3 LEU A 41 4.802 -14.895 -11.136 1.00 34.42 H new ATOM 0 HG LEU A 41 2.680 -16.546 -9.725 1.00 63.14 H new ATOM 0 HD11 LEU A 41 3.678 -15.641 -7.663 1.00 1.03 H new ATOM 0 HD12 LEU A 41 4.841 -16.624 -8.582 1.00 1.03 H new ATOM 0 HD13 LEU A 41 4.945 -14.848 -8.629 1.00 1.03 H new ATOM 0 HD21 LEU A 41 1.910 -14.380 -8.828 1.00 41.24 H new ATOM 0 HD22 LEU A 41 3.109 -13.540 -9.840 1.00 41.24 H new ATOM 0 HD23 LEU A 41 1.779 -14.443 -10.602 1.00 41.24 H new ATOM 633 N ASP A 42 4.102 -14.606 -14.289 1.00 72.24 N ATOM 634 CA ASP A 42 4.813 -14.458 -15.543 1.00 54.54 C ATOM 635 C ASP A 42 5.714 -13.234 -15.513 1.00 20.14 C ATOM 636 O ASP A 42 5.374 -12.205 -14.916 1.00 3.00 O ATOM 637 CB ASP A 42 3.820 -14.364 -16.702 1.00 3.13 C ATOM 638 CG ASP A 42 4.500 -14.392 -18.054 1.00 14.43 C ATOM 639 OD1 ASP A 42 5.239 -15.359 -18.328 1.00 15.11 O ATOM 640 OD2 ASP A 42 4.298 -13.447 -18.844 1.00 3.31 O ATOM 0 H ASP A 42 3.556 -13.790 -14.012 1.00 72.24 H new ATOM 0 HA ASP A 42 5.442 -15.336 -15.689 1.00 54.54 H new ATOM 0 HB2 ASP A 42 3.113 -15.191 -16.638 1.00 3.13 H new ATOM 0 HB3 ASP A 42 3.244 -13.444 -16.608 1.00 3.13 H new ATOM 645 N GLU A 43 6.861 -13.361 -16.155 1.00 71.31 N ATOM 646 CA GLU A 43 7.856 -12.305 -16.178 1.00 42.05 C ATOM 647 C GLU A 43 7.311 -11.047 -16.855 1.00 33.12 C ATOM 648 O GLU A 43 6.831 -11.091 -17.992 1.00 43.12 O ATOM 649 CB GLU A 43 9.119 -12.798 -16.892 1.00 22.44 C ATOM 650 CG GLU A 43 8.854 -13.385 -18.272 1.00 31.34 C ATOM 651 CD GLU A 43 10.102 -13.943 -18.922 1.00 34.31 C ATOM 652 OE1 GLU A 43 10.942 -13.147 -19.390 1.00 60.22 O ATOM 653 OE2 GLU A 43 10.249 -15.182 -18.968 1.00 62.51 O ATOM 0 H GLU A 43 7.128 -14.197 -16.674 1.00 71.31 H new ATOM 0 HA GLU A 43 8.107 -12.044 -15.150 1.00 42.05 H new ATOM 0 HB2 GLU A 43 9.818 -11.968 -16.989 1.00 22.44 H new ATOM 0 HB3 GLU A 43 9.604 -13.553 -16.273 1.00 22.44 H new ATOM 0 HG2 GLU A 43 8.109 -14.176 -18.188 1.00 31.34 H new ATOM 0 HG3 GLU A 43 8.429 -12.614 -18.914 1.00 31.34 H new ATOM 660 N GLY A 44 7.362 -9.934 -16.140 1.00 32.31 N ATOM 661 CA GLY A 44 6.946 -8.673 -16.711 1.00 5.44 C ATOM 662 C GLY A 44 5.549 -8.253 -16.297 1.00 33.34 C ATOM 663 O GLY A 44 5.098 -7.166 -16.669 1.00 13.13 O ATOM 0 H GLY A 44 7.685 -9.883 -15.174 1.00 32.31 H new ATOM 0 HA2 GLY A 44 7.653 -7.898 -16.414 1.00 5.44 H new ATOM 0 HA3 GLY A 44 6.988 -8.744 -17.798 1.00 5.44 H new ATOM 667 N GLN A 45 4.847 -9.094 -15.538 1.00 40.44 N ATOM 668 CA GLN A 45 3.502 -8.738 -15.093 1.00 44.42 C ATOM 669 C GLN A 45 3.554 -8.022 -13.746 1.00 53.11 C ATOM 670 O GLN A 45 4.503 -8.194 -12.974 1.00 12.40 O ATOM 671 CB GLN A 45 2.596 -9.972 -14.999 1.00 0.13 C ATOM 672 CG GLN A 45 2.766 -10.778 -13.720 1.00 54.44 C ATOM 673 CD GLN A 45 1.744 -11.890 -13.598 1.00 4.10 C ATOM 674 OE1 GLN A 45 2.086 -12.929 -12.855 1.00 13.21 O flip ATOM 675 NE2 GLN A 45 0.644 -11.803 -14.139 1.00 72.45 N flip ATOM 0 H GLN A 45 5.178 -10.006 -15.225 1.00 40.44 H new ATOM 0 HA GLN A 45 3.078 -8.064 -15.837 1.00 44.42 H new ATOM 0 HB2 GLN A 45 1.557 -9.652 -15.078 1.00 0.13 H new ATOM 0 HB3 GLN A 45 2.795 -10.620 -15.852 1.00 0.13 H new ATOM 0 HG2 GLN A 45 3.769 -11.205 -13.693 1.00 54.44 H new ATOM 0 HG3 GLN A 45 2.680 -10.113 -12.861 1.00 54.44 H new ATOM 0 HE21 GLN A 45 0.417 -10.985 -14.705 1.00 72.45 H new ATOM 0 HE22 GLN A 45 -0.042 -12.549 -14.022 1.00 72.45 H new ATOM 684 N ALA A 46 2.532 -7.228 -13.467 1.00 64.31 N ATOM 685 CA ALA A 46 2.470 -6.466 -12.229 1.00 1.44 C ATOM 686 C ALA A 46 1.539 -7.132 -11.223 1.00 21.40 C ATOM 687 O ALA A 46 0.454 -7.602 -11.578 1.00 12.10 O ATOM 688 CB ALA A 46 2.015 -5.041 -12.507 1.00 14.23 C ATOM 0 H ALA A 46 1.731 -7.094 -14.084 1.00 64.31 H new ATOM 0 HA ALA A 46 3.471 -6.438 -11.798 1.00 1.44 H new ATOM 0 HB1 ALA A 46 1.973 -4.483 -11.571 1.00 14.23 H new ATOM 0 HB2 ALA A 46 2.720 -4.560 -13.185 1.00 14.23 H new ATOM 0 HB3 ALA A 46 1.025 -5.058 -12.964 1.00 14.23 H new ATOM 694 N VAL A 47 1.968 -7.170 -9.969 1.00 43.41 N ATOM 695 CA VAL A 47 1.173 -7.761 -8.897 1.00 43.21 C ATOM 696 C VAL A 47 1.247 -6.912 -7.629 1.00 23.30 C ATOM 697 O VAL A 47 2.112 -6.043 -7.500 1.00 43.14 O ATOM 698 CB VAL A 47 1.631 -9.202 -8.567 1.00 53.22 C ATOM 699 CG1 VAL A 47 1.258 -10.166 -9.684 1.00 44.33 C ATOM 700 CG2 VAL A 47 3.129 -9.244 -8.307 1.00 14.12 C ATOM 0 H VAL A 47 2.868 -6.797 -9.666 1.00 43.41 H new ATOM 0 HA VAL A 47 0.144 -7.795 -9.254 1.00 43.21 H new ATOM 0 HB VAL A 47 1.113 -9.517 -7.661 1.00 53.22 H new ATOM 0 HG11 VAL A 47 1.592 -11.170 -9.424 1.00 44.33 H new ATOM 0 HG12 VAL A 47 0.176 -10.167 -9.818 1.00 44.33 H new ATOM 0 HG13 VAL A 47 1.738 -9.852 -10.611 1.00 44.33 H new ATOM 0 HG21 VAL A 47 3.430 -10.266 -8.077 1.00 14.12 H new ATOM 0 HG22 VAL A 47 3.662 -8.900 -9.193 1.00 14.12 H new ATOM 0 HG23 VAL A 47 3.370 -8.596 -7.464 1.00 14.12 H new ATOM 710 N THR A 48 0.329 -7.157 -6.705 1.00 11.22 N ATOM 711 CA THR A 48 0.322 -6.482 -5.416 1.00 34.51 C ATOM 712 C THR A 48 0.230 -7.526 -4.313 1.00 62.41 C ATOM 713 O THR A 48 -0.573 -8.446 -4.403 1.00 74.35 O ATOM 714 CB THR A 48 -0.869 -5.513 -5.301 1.00 12.14 C ATOM 715 OG1 THR A 48 -0.902 -4.655 -6.447 1.00 12.32 O ATOM 716 CG2 THR A 48 -0.771 -4.670 -4.036 1.00 13.01 C ATOM 0 H THR A 48 -0.430 -7.827 -6.828 1.00 11.22 H new ATOM 0 HA THR A 48 1.242 -5.905 -5.320 1.00 34.51 H new ATOM 0 HB THR A 48 -1.785 -6.101 -5.251 1.00 12.14 H new ATOM 0 HG1 THR A 48 -1.661 -4.040 -6.373 1.00 12.32 H new ATOM 0 HG21 THR A 48 -1.625 -3.995 -3.981 1.00 13.01 H new ATOM 0 HG22 THR A 48 -0.768 -5.323 -3.163 1.00 13.01 H new ATOM 0 HG23 THR A 48 0.150 -4.088 -4.057 1.00 13.01 H new ATOM 724 N PHE A 49 1.041 -7.396 -3.282 1.00 51.01 N ATOM 725 CA PHE A 49 1.107 -8.426 -2.263 1.00 40.22 C ATOM 726 C PHE A 49 1.724 -7.898 -0.980 1.00 71.44 C ATOM 727 O PHE A 49 1.979 -6.690 -0.843 1.00 40.33 O ATOM 728 CB PHE A 49 1.893 -9.639 -2.788 1.00 74.11 C ATOM 729 CG PHE A 49 3.248 -9.313 -3.353 1.00 73.41 C ATOM 730 CD1 PHE A 49 3.377 -8.820 -4.642 1.00 1.44 C ATOM 731 CD2 PHE A 49 4.391 -9.510 -2.601 1.00 52.14 C ATOM 732 CE1 PHE A 49 4.617 -8.529 -5.166 1.00 20.11 C ATOM 733 CE2 PHE A 49 5.636 -9.223 -3.123 1.00 72.43 C ATOM 734 CZ PHE A 49 5.749 -8.731 -4.406 1.00 31.41 C ATOM 0 H PHE A 49 1.657 -6.598 -3.128 1.00 51.01 H new ATOM 0 HA PHE A 49 0.089 -8.740 -2.031 1.00 40.22 H new ATOM 0 HB2 PHE A 49 2.016 -10.355 -1.975 1.00 74.11 H new ATOM 0 HB3 PHE A 49 1.302 -10.132 -3.560 1.00 74.11 H new ATOM 0 HD1 PHE A 49 2.494 -8.662 -5.243 1.00 1.44 H new ATOM 0 HD2 PHE A 49 4.309 -9.893 -1.594 1.00 52.14 H new ATOM 0 HE1 PHE A 49 4.702 -8.143 -6.171 1.00 20.11 H new ATOM 0 HE2 PHE A 49 6.522 -9.384 -2.526 1.00 72.43 H new ATOM 0 HZ PHE A 49 6.723 -8.504 -4.815 1.00 31.41 H new ATOM 744 N ASP A 50 1.906 -8.798 -0.024 1.00 53.24 N ATOM 745 CA ASP A 50 2.585 -8.461 1.218 1.00 42.14 C ATOM 746 C ASP A 50 3.933 -9.181 1.272 1.00 60.55 C ATOM 747 O ASP A 50 4.108 -10.224 0.641 1.00 64.42 O ATOM 748 CB ASP A 50 1.714 -8.853 2.415 1.00 25.43 C ATOM 749 CG ASP A 50 2.123 -8.153 3.693 1.00 1.30 C ATOM 750 OD1 ASP A 50 1.604 -7.043 3.957 1.00 0.42 O ATOM 751 OD2 ASP A 50 2.941 -8.704 4.445 1.00 4.40 O ATOM 0 H ASP A 50 1.593 -9.767 -0.085 1.00 53.24 H new ATOM 0 HA ASP A 50 2.758 -7.386 1.259 1.00 42.14 H new ATOM 0 HB2 ASP A 50 0.673 -8.617 2.194 1.00 25.43 H new ATOM 0 HB3 ASP A 50 1.772 -9.931 2.563 1.00 25.43 H new ATOM 756 N VAL A 51 4.892 -8.621 1.993 1.00 52.24 N ATOM 757 CA VAL A 51 6.214 -9.227 2.088 1.00 53.03 C ATOM 758 C VAL A 51 6.635 -9.391 3.537 1.00 31.20 C ATOM 759 O VAL A 51 6.667 -8.427 4.301 1.00 60.44 O ATOM 760 CB VAL A 51 7.285 -8.402 1.339 1.00 32.50 C ATOM 761 CG1 VAL A 51 8.685 -8.937 1.614 1.00 44.14 C ATOM 762 CG2 VAL A 51 7.011 -8.410 -0.152 1.00 72.33 C ATOM 0 H VAL A 51 4.783 -7.754 2.518 1.00 52.24 H new ATOM 0 HA VAL A 51 6.140 -10.207 1.617 1.00 53.03 H new ATOM 0 HB VAL A 51 7.233 -7.377 1.706 1.00 32.50 H new ATOM 0 HG11 VAL A 51 9.417 -8.336 1.074 1.00 44.14 H new ATOM 0 HG12 VAL A 51 8.891 -8.885 2.683 1.00 44.14 H new ATOM 0 HG13 VAL A 51 8.750 -9.973 1.282 1.00 44.14 H new ATOM 0 HG21 VAL A 51 7.774 -7.825 -0.665 1.00 72.33 H new ATOM 0 HG22 VAL A 51 7.032 -9.436 -0.520 1.00 72.33 H new ATOM 0 HG23 VAL A 51 6.030 -7.975 -0.344 1.00 72.33 H new ATOM 772 N GLU A 52 6.954 -10.618 3.905 1.00 31.11 N ATOM 773 CA GLU A 52 7.452 -10.905 5.234 1.00 25.54 C ATOM 774 C GLU A 52 8.904 -11.351 5.147 1.00 13.31 C ATOM 775 O GLU A 52 9.212 -12.394 4.568 1.00 31.12 O ATOM 776 CB GLU A 52 6.598 -11.979 5.914 1.00 51.24 C ATOM 777 CG GLU A 52 5.136 -11.584 6.056 1.00 12.03 C ATOM 778 CD GLU A 52 4.329 -12.591 6.847 1.00 52.04 C ATOM 779 OE1 GLU A 52 4.255 -12.457 8.087 1.00 34.32 O ATOM 780 OE2 GLU A 52 3.763 -13.522 6.239 1.00 40.32 O ATOM 0 H GLU A 52 6.876 -11.434 3.298 1.00 31.11 H new ATOM 0 HA GLU A 52 7.392 -10.000 5.838 1.00 25.54 H new ATOM 0 HB2 GLU A 52 6.663 -12.903 5.340 1.00 51.24 H new ATOM 0 HB3 GLU A 52 7.008 -12.188 6.902 1.00 51.24 H new ATOM 0 HG2 GLU A 52 5.073 -10.611 6.544 1.00 12.03 H new ATOM 0 HG3 GLU A 52 4.697 -11.472 5.065 1.00 12.03 H new ATOM 787 N GLU A 53 9.796 -10.537 5.688 1.00 74.35 N ATOM 788 CA GLU A 53 11.213 -10.858 5.687 1.00 52.14 C ATOM 789 C GLU A 53 11.532 -11.840 6.801 1.00 45.41 C ATOM 790 O GLU A 53 11.207 -11.603 7.967 1.00 0.54 O ATOM 791 CB GLU A 53 12.073 -9.600 5.848 1.00 5.14 C ATOM 792 CG GLU A 53 11.980 -8.634 4.676 1.00 31.22 C ATOM 793 CD GLU A 53 12.957 -7.478 4.790 1.00 52.32 C ATOM 794 OE1 GLU A 53 14.147 -7.666 4.464 1.00 12.03 O ATOM 795 OE2 GLU A 53 12.541 -6.379 5.215 1.00 44.01 O ATOM 0 H GLU A 53 9.563 -9.649 6.133 1.00 74.35 H new ATOM 0 HA GLU A 53 11.447 -11.312 4.724 1.00 52.14 H new ATOM 0 HB2 GLU A 53 11.773 -9.081 6.758 1.00 5.14 H new ATOM 0 HB3 GLU A 53 13.113 -9.898 5.979 1.00 5.14 H new ATOM 0 HG2 GLU A 53 12.170 -9.175 3.749 1.00 31.22 H new ATOM 0 HG3 GLU A 53 10.965 -8.242 4.614 1.00 31.22 H new ATOM 802 N GLY A 54 12.158 -12.942 6.436 1.00 51.01 N ATOM 803 CA GLY A 54 12.571 -13.917 7.418 1.00 34.11 C ATOM 804 C GLY A 54 13.954 -13.614 7.948 1.00 75.24 C ATOM 805 O GLY A 54 14.340 -12.448 8.061 1.00 11.12 O ATOM 0 H GLY A 54 12.389 -13.181 5.472 1.00 51.01 H new ATOM 0 HA2 GLY A 54 11.858 -13.930 8.243 1.00 34.11 H new ATOM 0 HA3 GLY A 54 12.560 -14.912 6.972 1.00 34.11 H new ATOM 809 N GLN A 55 14.693 -14.656 8.281 1.00 14.12 N ATOM 810 CA GLN A 55 16.065 -14.507 8.736 1.00 32.33 C ATOM 811 C GLN A 55 16.952 -14.183 7.541 1.00 23.11 C ATOM 812 O GLN A 55 17.488 -15.085 6.895 1.00 40.31 O ATOM 813 CB GLN A 55 16.550 -15.784 9.441 1.00 35.43 C ATOM 814 CG GLN A 55 15.727 -16.174 10.669 1.00 53.24 C ATOM 815 CD GLN A 55 14.313 -16.621 10.331 1.00 24.14 C ATOM 816 OE1 GLN A 55 14.063 -17.199 9.271 1.00 0.35 O ATOM 817 NE2 GLN A 55 13.374 -16.332 11.213 1.00 3.22 N ATOM 0 H GLN A 55 14.364 -15.621 8.245 1.00 14.12 H new ATOM 0 HA GLN A 55 16.117 -13.692 9.458 1.00 32.33 H new ATOM 0 HB2 GLN A 55 16.531 -16.608 8.728 1.00 35.43 H new ATOM 0 HB3 GLN A 55 17.589 -15.647 9.742 1.00 35.43 H new ATOM 0 HG2 GLN A 55 16.237 -16.978 11.199 1.00 53.24 H new ATOM 0 HG3 GLN A 55 15.679 -15.324 11.350 1.00 53.24 H new ATOM 0 HE21 GLN A 55 13.618 -15.853 12.080 1.00 3.22 H new ATOM 0 HE22 GLN A 55 12.404 -16.588 11.028 1.00 3.22 H new ATOM 826 N ARG A 56 17.067 -12.887 7.249 1.00 41.02 N ATOM 827 CA ARG A 56 17.715 -12.398 6.033 1.00 62.32 C ATOM 828 C ARG A 56 17.122 -13.068 4.798 1.00 40.15 C ATOM 829 O ARG A 56 17.669 -14.042 4.280 1.00 12.21 O ATOM 830 CB ARG A 56 19.230 -12.605 6.068 1.00 62.51 C ATOM 831 CG ARG A 56 19.937 -11.773 7.124 1.00 20.30 C ATOM 832 CD ARG A 56 21.445 -11.811 6.937 1.00 22.25 C ATOM 833 NE ARG A 56 21.970 -13.171 7.003 1.00 14.52 N ATOM 834 CZ ARG A 56 22.926 -13.640 6.207 1.00 31.40 C ATOM 835 NH1 ARG A 56 23.447 -12.866 5.259 1.00 60.21 N ATOM 836 NH2 ARG A 56 23.339 -14.893 6.341 1.00 65.44 N ATOM 0 H ARG A 56 16.712 -12.145 7.852 1.00 41.02 H new ATOM 0 HA ARG A 56 17.528 -11.325 5.980 1.00 62.32 H new ATOM 0 HB2 ARG A 56 19.439 -13.659 6.249 1.00 62.51 H new ATOM 0 HB3 ARG A 56 19.644 -12.361 5.089 1.00 62.51 H new ATOM 0 HG2 ARG A 56 19.588 -10.742 7.072 1.00 20.30 H new ATOM 0 HG3 ARG A 56 19.682 -12.146 8.116 1.00 20.30 H new ATOM 0 HD2 ARG A 56 21.702 -11.369 5.974 1.00 22.25 H new ATOM 0 HD3 ARG A 56 21.921 -11.201 7.705 1.00 22.25 H new ATOM 0 HE ARG A 56 21.579 -13.801 7.703 1.00 14.52 H new ATOM 0 HH11 ARG A 56 23.113 -11.909 5.141 1.00 60.21 H new ATOM 0 HH12 ARG A 56 24.180 -13.229 4.650 1.00 60.21 H new ATOM 0 HH21 ARG A 56 22.923 -15.494 7.053 1.00 65.44 H new ATOM 0 HH22 ARG A 56 24.072 -15.256 5.732 1.00 65.44 H new ATOM 850 N GLY A 57 15.990 -12.551 4.345 1.00 14.11 N ATOM 851 CA GLY A 57 15.324 -13.120 3.192 1.00 44.33 C ATOM 852 C GLY A 57 13.880 -12.677 3.090 1.00 0.02 C ATOM 853 O GLY A 57 13.018 -13.190 3.805 1.00 20.21 O ATOM 0 H GLY A 57 15.519 -11.745 4.757 1.00 14.11 H new ATOM 0 HA2 GLY A 57 15.856 -12.829 2.287 1.00 44.33 H new ATOM 0 HA3 GLY A 57 15.365 -14.208 3.251 1.00 44.33 H new ATOM 857 N PRO A 58 13.590 -11.704 2.219 1.00 13.24 N ATOM 858 CA PRO A 58 12.238 -11.196 2.015 1.00 75.24 C ATOM 859 C PRO A 58 11.421 -12.108 1.110 1.00 62.45 C ATOM 860 O PRO A 58 11.705 -12.220 -0.084 1.00 52.44 O ATOM 861 CB PRO A 58 12.455 -9.830 1.337 1.00 62.13 C ATOM 862 CG PRO A 58 13.939 -9.648 1.220 1.00 13.20 C ATOM 863 CD PRO A 58 14.552 -11.011 1.358 1.00 44.05 C ATOM 0 HA PRO A 58 11.682 -11.133 2.951 1.00 75.24 H new ATOM 0 HB2 PRO A 58 11.982 -9.804 0.355 1.00 62.13 H new ATOM 0 HB3 PRO A 58 12.010 -9.028 1.927 1.00 62.13 H new ATOM 0 HG2 PRO A 58 14.200 -9.202 0.260 1.00 13.20 H new ATOM 0 HG3 PRO A 58 14.309 -8.977 1.995 1.00 13.20 H new ATOM 0 HD2 PRO A 58 14.663 -11.506 0.393 1.00 44.05 H new ATOM 0 HD3 PRO A 58 15.543 -10.967 1.810 1.00 44.05 H new ATOM 871 N GLN A 59 10.421 -12.772 1.668 1.00 32.41 N ATOM 872 CA GLN A 59 9.569 -13.631 0.867 1.00 5.11 C ATOM 873 C GLN A 59 8.169 -13.050 0.777 1.00 51.54 C ATOM 874 O GLN A 59 7.716 -12.340 1.676 1.00 44.35 O ATOM 875 CB GLN A 59 9.530 -15.060 1.415 1.00 4.10 C ATOM 876 CG GLN A 59 8.933 -15.188 2.806 1.00 13.10 C ATOM 877 CD GLN A 59 8.742 -16.637 3.211 1.00 72.33 C ATOM 878 OE1 GLN A 59 7.687 -17.225 2.969 1.00 71.22 O ATOM 879 NE2 GLN A 59 9.761 -17.227 3.819 1.00 3.01 N ATOM 0 H GLN A 59 10.183 -12.733 2.659 1.00 32.41 H new ATOM 0 HA GLN A 59 9.994 -13.680 -0.136 1.00 5.11 H new ATOM 0 HB2 GLN A 59 8.956 -15.683 0.729 1.00 4.10 H new ATOM 0 HB3 GLN A 59 10.545 -15.456 1.432 1.00 4.10 H new ATOM 0 HG2 GLN A 59 9.584 -14.693 3.527 1.00 13.10 H new ATOM 0 HG3 GLN A 59 7.973 -14.673 2.837 1.00 13.10 H new ATOM 0 HE21 GLN A 59 10.618 -16.705 4.001 1.00 3.01 H new ATOM 0 HE22 GLN A 59 9.688 -18.203 4.105 1.00 3.01 H new ATOM 888 N ALA A 60 7.502 -13.339 -0.322 1.00 11.31 N ATOM 889 CA ALA A 60 6.179 -12.802 -0.576 1.00 40.22 C ATOM 890 C ALA A 60 5.096 -13.674 0.042 1.00 62.22 C ATOM 891 O ALA A 60 5.124 -14.902 -0.073 1.00 44.21 O ATOM 892 CB ALA A 60 5.949 -12.656 -2.069 1.00 52.55 C ATOM 0 H ALA A 60 7.857 -13.948 -1.059 1.00 11.31 H new ATOM 0 HA ALA A 60 6.122 -11.819 -0.109 1.00 40.22 H new ATOM 0 HB1 ALA A 60 4.952 -12.252 -2.246 1.00 52.55 H new ATOM 0 HB2 ALA A 60 6.694 -11.980 -2.488 1.00 52.55 H new ATOM 0 HB3 ALA A 60 6.035 -13.632 -2.548 1.00 52.55 H new ATOM 898 N ALA A 61 4.148 -13.021 0.693 1.00 53.22 N ATOM 899 CA ALA A 61 3.006 -13.688 1.292 1.00 33.13 C ATOM 900 C ALA A 61 1.746 -12.905 0.958 1.00 73.51 C ATOM 901 O ALA A 61 1.792 -11.681 0.867 1.00 0.11 O ATOM 902 CB ALA A 61 3.184 -13.809 2.800 1.00 41.03 C ATOM 0 H ALA A 61 4.150 -12.009 0.821 1.00 53.22 H new ATOM 0 HA ALA A 61 2.922 -14.697 0.889 1.00 33.13 H new ATOM 0 HB1 ALA A 61 2.317 -14.312 3.229 1.00 41.03 H new ATOM 0 HB2 ALA A 61 4.082 -14.387 3.015 1.00 41.03 H new ATOM 0 HB3 ALA A 61 3.280 -12.815 3.236 1.00 41.03 H new ATOM 908 N ASN A 62 0.633 -13.609 0.770 1.00 12.31 N ATOM 909 CA ASN A 62 -0.615 -12.983 0.320 1.00 71.34 C ATOM 910 C ASN A 62 -0.389 -12.307 -1.019 1.00 44.23 C ATOM 911 O ASN A 62 -0.096 -11.107 -1.072 1.00 54.31 O ATOM 912 CB ASN A 62 -1.120 -11.922 1.300 1.00 11.31 C ATOM 913 CG ASN A 62 -1.165 -12.385 2.734 1.00 15.01 C ATOM 914 OD1 ASN A 62 -1.491 -13.533 3.033 1.00 35.31 O ATOM 915 ND2 ASN A 62 -0.808 -11.485 3.627 1.00 13.01 N ATOM 0 H ASN A 62 0.566 -14.615 0.922 1.00 12.31 H new ATOM 0 HA ASN A 62 -1.360 -13.775 0.248 1.00 71.34 H new ATOM 0 HB2 ASN A 62 -0.477 -11.044 1.232 1.00 11.31 H new ATOM 0 HB3 ASN A 62 -2.120 -11.609 0.998 1.00 11.31 H new ATOM 0 HD21 ASN A 62 -0.793 -11.727 4.618 1.00 13.01 H new ATOM 0 HD22 ASN A 62 -0.546 -10.546 3.328 1.00 13.01 H new ATOM 922 N VAL A 63 -0.479 -13.068 -2.092 1.00 62.51 N ATOM 923 CA VAL A 63 -0.232 -12.515 -3.407 1.00 13.52 C ATOM 924 C VAL A 63 -1.540 -12.203 -4.125 1.00 53.13 C ATOM 925 O VAL A 63 -2.399 -13.071 -4.285 1.00 61.24 O ATOM 926 CB VAL A 63 0.622 -13.465 -4.275 1.00 61.32 C ATOM 927 CG1 VAL A 63 0.933 -12.838 -5.626 1.00 5.20 C ATOM 928 CG2 VAL A 63 1.910 -13.839 -3.555 1.00 33.32 C ATOM 0 H VAL A 63 -0.718 -14.059 -2.080 1.00 62.51 H new ATOM 0 HA VAL A 63 0.324 -11.589 -3.261 1.00 13.52 H new ATOM 0 HB VAL A 63 0.044 -14.373 -4.446 1.00 61.32 H new ATOM 0 HG11 VAL A 63 1.535 -13.528 -6.217 1.00 5.20 H new ATOM 0 HG12 VAL A 63 0.002 -12.627 -6.152 1.00 5.20 H new ATOM 0 HG13 VAL A 63 1.485 -11.910 -5.478 1.00 5.20 H new ATOM 0 HG21 VAL A 63 2.497 -14.509 -4.184 1.00 33.32 H new ATOM 0 HG22 VAL A 63 2.486 -12.937 -3.348 1.00 33.32 H new ATOM 0 HG23 VAL A 63 1.670 -14.339 -2.617 1.00 33.32 H new ATOM 938 N GLN A 64 -1.678 -10.956 -4.555 1.00 55.32 N ATOM 939 CA GLN A 64 -2.863 -10.499 -5.260 1.00 21.40 C ATOM 940 C GLN A 64 -2.464 -9.947 -6.631 1.00 22.15 C ATOM 941 O GLN A 64 -1.354 -9.442 -6.807 1.00 32.10 O ATOM 942 CB GLN A 64 -3.563 -9.423 -4.423 1.00 43.41 C ATOM 943 CG GLN A 64 -4.815 -8.847 -5.055 1.00 74.42 C ATOM 944 CD GLN A 64 -5.399 -7.715 -4.237 1.00 43.21 C ATOM 945 OE1 GLN A 64 -5.044 -6.549 -4.427 1.00 53.43 O ATOM 946 NE2 GLN A 64 -6.296 -8.046 -3.323 1.00 40.04 N ATOM 0 H GLN A 64 -0.970 -10.234 -4.424 1.00 55.32 H new ATOM 0 HA GLN A 64 -3.552 -11.330 -5.411 1.00 21.40 H new ATOM 0 HB2 GLN A 64 -3.824 -9.848 -3.454 1.00 43.41 H new ATOM 0 HB3 GLN A 64 -2.860 -8.611 -4.237 1.00 43.41 H new ATOM 0 HG2 GLN A 64 -4.581 -8.486 -6.057 1.00 74.42 H new ATOM 0 HG3 GLN A 64 -5.560 -9.635 -5.166 1.00 74.42 H new ATOM 0 HE21 GLN A 64 -6.561 -9.023 -3.199 1.00 40.04 H new ATOM 0 HE22 GLN A 64 -6.723 -7.324 -2.742 1.00 40.04 H new ATOM 955 N LYS A 65 -3.351 -10.056 -7.604 1.00 34.13 N ATOM 956 CA LYS A 65 -3.063 -9.577 -8.938 1.00 23.22 C ATOM 957 C LYS A 65 -3.370 -8.091 -9.054 1.00 44.14 C ATOM 958 O LYS A 65 -4.392 -7.618 -8.555 1.00 42.03 O ATOM 959 CB LYS A 65 -3.872 -10.362 -9.972 1.00 45.43 C ATOM 960 CG LYS A 65 -3.485 -10.041 -11.400 1.00 31.40 C ATOM 961 CD LYS A 65 -1.984 -10.135 -11.574 1.00 41.13 C ATOM 962 CE LYS A 65 -1.564 -9.910 -13.015 1.00 34.12 C ATOM 963 NZ LYS A 65 -2.023 -8.590 -13.535 1.00 5.10 N ATOM 0 H LYS A 65 -4.275 -10.472 -7.492 1.00 34.13 H new ATOM 0 HA LYS A 65 -2.001 -9.728 -9.132 1.00 23.22 H new ATOM 0 HB2 LYS A 65 -3.736 -11.429 -9.797 1.00 45.43 H new ATOM 0 HB3 LYS A 65 -4.932 -10.149 -9.833 1.00 45.43 H new ATOM 0 HG2 LYS A 65 -3.980 -10.732 -12.082 1.00 31.40 H new ATOM 0 HG3 LYS A 65 -3.825 -9.038 -11.659 1.00 31.40 H new ATOM 0 HD2 LYS A 65 -1.498 -9.397 -10.935 1.00 41.13 H new ATOM 0 HD3 LYS A 65 -1.642 -11.116 -11.245 1.00 41.13 H new ATOM 0 HE2 LYS A 65 -0.478 -9.970 -13.089 1.00 34.12 H new ATOM 0 HE3 LYS A 65 -1.971 -10.706 -13.639 1.00 34.12 H new ATOM 0 HZ1 LYS A 65 -1.262 -8.153 -14.094 1.00 5.10 H new ATOM 0 HZ2 LYS A 65 -2.860 -8.726 -14.137 1.00 5.10 H new ATOM 0 HZ3 LYS A 65 -2.267 -7.969 -12.738 1.00 5.10 H new ATOM 977 N ALA A 66 -2.471 -7.362 -9.696 1.00 72.44 N ATOM 978 CA ALA A 66 -2.694 -5.959 -9.977 1.00 20.55 C ATOM 979 C ALA A 66 -3.463 -5.811 -11.279 1.00 4.11 C ATOM 980 O ALA A 66 -4.630 -5.381 -11.229 1.00 51.11 O ATOM 981 CB ALA A 66 -1.376 -5.207 -10.041 1.00 11.05 C ATOM 982 OXT ALA A 66 -2.908 -6.170 -12.340 1.00 0.00 O ATOM 0 H ALA A 66 -1.578 -7.723 -10.032 1.00 72.44 H new ATOM 0 HA ALA A 66 -3.285 -5.528 -9.169 1.00 20.55 H new ATOM 0 HB1 ALA A 66 -1.567 -4.155 -10.253 1.00 11.05 H new ATOM 0 HB2 ALA A 66 -0.859 -5.296 -9.085 1.00 11.05 H new ATOM 0 HB3 ALA A 66 -0.754 -5.629 -10.830 1.00 11.05 H new TER 988 ALA A 66