USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 573 hydrogens (3 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 43 LYS NZ :NH3+ -176:sc= -1.1 (180deg=-1.21) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.717 K(o=-0.38,f=-5.8!) USER MOD Set 2.1: A 4 THR OG1 : rot 42:sc= 1.09 USER MOD Set 2.2: A 32 THR OG1 : rot 130:sc= 0.435 USER MOD Set 3.1: A 16 GLN : amide:sc= -0.429 X(o=-1.1,f=-0.77) USER MOD Set 3.2: A 24 THR OG1 : rot 180:sc= -0.626 USER MOD Set 4.1: A 18 LYS NZ :NH3+ 156:sc= -1.31! (180deg=-3.83!) USER MOD Set 4.2: B 4 TYR OH : rot 180:sc= 0.948 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= 0.865 (180deg=0.495) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -141:sc= -1.35! USER MOD Single : A 19 SER OG : rot -100:sc= 1.27 USER MOD Single : A 25 MET CE :methyl -179:sc= -11! (180deg=-11!) USER MOD Single : A 26 LYS NZ :NH3+ -111:sc= 0.8 (180deg=-0.412) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0.0229 K(o=0.023,f=-7.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -42:sc= 0.0262 USER MOD Single : A 38 ASN : amide:sc= -0.0651 K(o=-0.065,f=-9.8!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.56 K(o=-2.6,f=-3.5) USER MOD Single : A 57 TYR OH : rot 21:sc= 0.218 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -177:sc= 0.729 (180deg=0.649) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.632 -6.390 -2.335 1.00 4.72 N ATOM 2 CA MET A 1 -19.552 -6.327 -3.349 1.00 3.91 C ATOM 3 C MET A 1 -18.853 -4.971 -3.303 1.00 3.33 C ATOM 4 O MET A 1 -18.752 -4.277 -4.316 1.00 3.61 O ATOM 5 CB MET A 1 -20.123 -6.574 -4.747 1.00 4.55 C ATOM 6 CG MET A 1 -20.538 -8.017 -4.982 1.00 4.71 C ATOM 7 SD MET A 1 -19.196 -9.181 -4.680 1.00 4.13 S ATOM 8 CE MET A 1 -20.098 -10.729 -4.638 1.00 4.87 C ATOM 0 H1 MET A 1 -21.097 -7.319 -2.380 1.00 4.72 H new ATOM 0 H2 MET A 1 -20.227 -6.251 -1.387 1.00 4.72 H new ATOM 0 H3 MET A 1 -21.331 -5.644 -2.525 1.00 4.72 H new ATOM 0 HA MET A 1 -18.822 -7.104 -3.122 1.00 3.91 H new ATOM 0 HB2 MET A 1 -20.986 -5.926 -4.899 1.00 4.55 H new ATOM 0 HB3 MET A 1 -19.378 -6.292 -5.491 1.00 4.55 H new ATOM 0 HG2 MET A 1 -21.378 -8.260 -4.332 1.00 4.71 H new ATOM 0 HG3 MET A 1 -20.887 -8.128 -6.009 1.00 4.71 H new ATOM 0 HE1 MET A 1 -19.404 -11.550 -4.459 1.00 4.87 H new ATOM 0 HE2 MET A 1 -20.837 -10.698 -3.838 1.00 4.87 H new ATOM 0 HE3 MET A 1 -20.602 -10.882 -5.592 1.00 4.87 H new ATOM 20 N ASP A 2 -18.366 -4.593 -2.125 1.00 2.92 N ATOM 21 CA ASP A 2 -17.673 -3.316 -1.964 1.00 2.35 C ATOM 22 C ASP A 2 -16.376 -3.535 -1.214 1.00 1.49 C ATOM 23 O ASP A 2 -16.257 -3.194 -0.036 1.00 2.19 O ATOM 24 CB ASP A 2 -18.525 -2.256 -1.234 1.00 3.12 C ATOM 25 CG ASP A 2 -19.845 -1.992 -1.921 1.00 3.49 C ATOM 26 OD1 ASP A 2 -20.818 -2.734 -1.662 1.00 3.78 O ATOM 27 OD2 ASP A 2 -19.920 -1.039 -2.725 1.00 3.74 O ATOM 0 H ASP A 2 -18.437 -5.148 -1.272 1.00 2.92 H new ATOM 0 HA ASP A 2 -17.476 -2.930 -2.964 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -18.712 -2.587 -0.213 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -17.962 -1.325 -1.169 1.00 3.12 H new ATOM 32 N GLU A 3 -15.415 -4.151 -1.895 1.00 1.10 N ATOM 33 CA GLU A 3 -14.077 -4.420 -1.273 1.00 1.61 C ATOM 34 C GLU A 3 -13.384 -3.119 -0.838 1.00 1.59 C ATOM 35 O GLU A 3 -12.379 -3.157 -0.133 1.00 2.54 O ATOM 36 CB GLU A 3 -13.088 -5.239 -2.185 1.00 2.55 C ATOM 37 CG GLU A 3 -13.485 -6.701 -2.397 1.00 3.11 C ATOM 38 CD GLU A 3 -14.976 -6.920 -2.584 1.00 3.06 C ATOM 39 OE1 GLU A 3 -15.496 -6.606 -3.677 1.00 3.62 O ATOM 40 OE2 GLU A 3 -15.638 -7.396 -1.640 1.00 2.92 O ATOM 0 H GLU A 3 -15.511 -4.476 -2.857 1.00 1.10 H new ATOM 0 HA GLU A 3 -14.305 -5.038 -0.405 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -13.020 -4.750 -3.157 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -12.093 -5.206 -1.741 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -12.960 -7.085 -3.272 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -13.148 -7.285 -1.541 1.00 3.11 H new ATOM 47 N THR A 4 -13.928 -1.975 -1.235 1.00 0.85 N ATOM 48 CA THR A 4 -13.343 -0.691 -0.853 1.00 0.76 C ATOM 49 C THR A 4 -14.132 -0.066 0.300 1.00 0.68 C ATOM 50 O THR A 4 -14.003 1.121 0.615 1.00 0.74 O ATOM 51 CB THR A 4 -13.209 0.312 -2.042 1.00 0.87 C ATOM 52 OG1 THR A 4 -12.207 1.290 -1.732 1.00 1.41 O ATOM 53 CG2 THR A 4 -14.525 1.024 -2.357 1.00 1.48 C ATOM 0 H THR A 4 -14.764 -1.907 -1.815 1.00 0.85 H new ATOM 0 HA THR A 4 -12.326 -0.902 -0.523 1.00 0.76 H new ATOM 0 HB THR A 4 -12.926 -0.265 -2.923 1.00 0.87 H new ATOM 0 HG1 THR A 4 -11.443 0.851 -1.303 1.00 1.41 H new ATOM 0 HG21 THR A 4 -14.377 1.710 -3.191 1.00 1.48 H new ATOM 0 HG22 THR A 4 -15.283 0.287 -2.623 1.00 1.48 H new ATOM 0 HG23 THR A 4 -14.855 1.583 -1.481 1.00 1.48 H new ATOM 61 N GLY A 5 -14.922 -0.900 0.955 1.00 0.68 N ATOM 62 CA GLY A 5 -15.724 -0.459 2.078 1.00 0.70 C ATOM 63 C GLY A 5 -15.073 -0.839 3.388 1.00 0.66 C ATOM 64 O GLY A 5 -15.695 -1.449 4.257 1.00 0.77 O ATOM 0 H GLY A 5 -15.024 -1.889 0.726 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -15.856 0.622 2.033 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -16.717 -0.904 2.018 1.00 0.70 H new ATOM 68 N LYS A 6 -13.808 -0.475 3.517 1.00 0.68 N ATOM 69 CA LYS A 6 -13.021 -0.772 4.690 1.00 0.71 C ATOM 70 C LYS A 6 -12.184 0.451 5.032 1.00 0.50 C ATOM 71 O LYS A 6 -12.498 1.560 4.594 1.00 0.49 O ATOM 72 CB LYS A 6 -12.087 -1.973 4.443 1.00 0.88 C ATOM 73 CG LYS A 6 -12.736 -3.247 3.886 1.00 0.97 C ATOM 74 CD LYS A 6 -11.691 -4.165 3.269 1.00 1.03 C ATOM 75 CE LYS A 6 -12.311 -5.176 2.318 1.00 1.68 C ATOM 76 NZ LYS A 6 -11.277 -5.940 1.566 1.00 2.21 N ATOM 0 H LYS A 6 -13.298 0.040 2.799 1.00 0.68 H new ATOM 0 HA LYS A 6 -13.692 -1.025 5.511 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -11.305 -1.659 3.752 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -11.599 -2.224 5.385 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -13.260 -3.772 4.685 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -13.481 -2.982 3.136 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -10.955 -3.567 2.732 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -11.158 -4.692 4.061 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -12.935 -5.869 2.882 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -12.964 -4.659 1.614 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -11.674 -6.850 1.257 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -10.978 -5.393 0.734 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -10.456 -6.111 2.181 1.00 2.21 H new ATOM 90 N GLU A 7 -11.132 0.249 5.812 1.00 0.40 N ATOM 91 CA GLU A 7 -10.230 1.331 6.173 1.00 0.30 C ATOM 92 C GLU A 7 -9.596 1.876 4.903 1.00 0.21 C ATOM 93 O GLU A 7 -8.945 1.138 4.172 1.00 0.27 O ATOM 94 CB GLU A 7 -9.153 0.804 7.116 1.00 0.41 C ATOM 95 CG GLU A 7 -8.696 1.796 8.167 1.00 0.62 C ATOM 96 CD GLU A 7 -7.830 1.142 9.219 1.00 0.89 C ATOM 97 OE1 GLU A 7 -6.611 1.008 8.994 1.00 1.75 O ATOM 98 OE2 GLU A 7 -8.362 0.754 10.279 1.00 1.62 O ATOM 0 H GLU A 7 -10.882 -0.657 6.208 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.777 2.126 6.679 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.531 -0.088 7.616 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.290 0.496 6.525 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.140 2.602 7.688 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.566 2.248 8.643 1.00 0.62 H new ATOM 105 N LEU A 8 -9.799 3.147 4.619 1.00 0.28 N ATOM 106 CA LEU A 8 -9.259 3.723 3.400 1.00 0.22 C ATOM 107 C LEU A 8 -8.012 4.552 3.635 1.00 0.18 C ATOM 108 O LEU A 8 -7.833 5.181 4.682 1.00 0.23 O ATOM 109 CB LEU A 8 -10.316 4.564 2.694 1.00 0.25 C ATOM 110 CG LEU A 8 -11.472 3.752 2.113 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.577 4.654 1.576 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.978 2.806 1.026 1.00 0.32 C ATOM 0 H LEU A 8 -10.326 3.794 5.205 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.969 2.885 2.766 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.716 5.293 3.399 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.841 5.126 1.890 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.893 3.158 2.924 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.382 4.041 1.171 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.965 5.275 2.384 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.175 5.292 0.789 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.819 2.239 0.628 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.517 3.382 0.224 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.244 2.119 1.447 1.00 0.32 H new ATOM 124 N VAL A 9 -7.161 4.531 2.632 1.00 0.13 N ATOM 125 CA VAL A 9 -5.911 5.272 2.641 1.00 0.12 C ATOM 126 C VAL A 9 -5.724 6.010 1.331 1.00 0.11 C ATOM 127 O VAL A 9 -6.321 5.663 0.312 1.00 0.11 O ATOM 128 CB VAL A 9 -4.682 4.370 2.861 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.455 4.119 4.332 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.820 3.066 2.102 1.00 0.13 C ATOM 0 H VAL A 9 -7.316 3.995 1.778 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.981 5.970 3.476 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.809 4.892 2.470 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.582 3.480 4.461 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.289 5.068 4.842 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.330 3.628 4.757 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.938 2.449 2.275 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.708 2.536 2.448 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.913 3.274 1.036 1.00 0.13 H new ATOM 140 N LEU A 10 -4.888 7.019 1.365 1.00 0.11 N ATOM 141 CA LEU A 10 -4.603 7.821 0.193 1.00 0.11 C ATOM 142 C LEU A 10 -3.178 7.572 -0.267 1.00 0.11 C ATOM 143 O LEU A 10 -2.265 7.518 0.556 1.00 0.12 O ATOM 144 CB LEU A 10 -4.793 9.299 0.524 1.00 0.13 C ATOM 145 CG LEU A 10 -4.381 10.267 -0.579 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.521 10.478 -1.564 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.934 11.586 0.022 1.00 0.18 C ATOM 0 H LEU A 10 -4.385 7.310 2.203 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.288 7.543 -0.608 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.843 9.470 0.762 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.220 9.531 1.422 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.542 9.835 -1.125 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.205 11.172 -2.343 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.792 9.524 -2.016 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.384 10.889 -1.040 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.642 12.269 -0.776 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.754 12.023 0.592 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.084 11.415 0.683 1.00 0.18 H new ATOM 159 N ALA A 11 -2.990 7.406 -1.566 1.00 0.11 N ATOM 160 CA ALA A 11 -1.663 7.174 -2.108 1.00 0.12 C ATOM 161 C ALA A 11 -0.944 8.500 -2.337 1.00 0.12 C ATOM 162 O ALA A 11 -1.348 9.295 -3.191 1.00 0.14 O ATOM 163 CB ALA A 11 -1.747 6.387 -3.404 1.00 0.13 C ATOM 0 H ALA A 11 -3.736 7.428 -2.261 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.093 6.589 -1.386 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.743 6.223 -3.796 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.225 5.426 -3.216 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.333 6.947 -4.132 1.00 0.13 H new ATOM 169 N LEU A 12 0.098 8.744 -1.557 1.00 0.13 N ATOM 170 CA LEU A 12 0.875 9.968 -1.653 1.00 0.14 C ATOM 171 C LEU A 12 1.803 9.974 -2.858 1.00 0.15 C ATOM 172 O LEU A 12 2.010 11.010 -3.487 1.00 0.19 O ATOM 173 CB LEU A 12 1.724 10.151 -0.394 1.00 0.16 C ATOM 174 CG LEU A 12 0.967 10.654 0.834 1.00 0.17 C ATOM 175 CD1 LEU A 12 0.002 9.605 1.345 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.940 11.073 1.932 1.00 0.21 C ATOM 0 H LEU A 12 0.428 8.098 -0.840 1.00 0.13 H new ATOM 0 HA LEU A 12 0.160 10.783 -1.763 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.190 9.197 -0.148 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.529 10.851 -0.617 1.00 0.16 H new ATOM 0 HG LEU A 12 0.387 11.528 0.538 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.523 9.989 2.219 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.720 9.364 0.565 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.554 8.706 1.619 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.381 11.428 2.798 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.552 10.219 2.221 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.583 11.872 1.563 1.00 0.21 H new ATOM 188 N TYR A 13 2.378 8.823 -3.175 1.00 0.15 N ATOM 189 CA TYR A 13 3.321 8.741 -4.282 1.00 0.17 C ATOM 190 C TYR A 13 3.052 7.530 -5.162 1.00 0.16 C ATOM 191 O TYR A 13 2.294 6.632 -4.794 1.00 0.16 O ATOM 192 CB TYR A 13 4.759 8.672 -3.743 1.00 0.19 C ATOM 193 CG TYR A 13 4.989 9.505 -2.504 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.102 10.885 -2.587 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.085 8.913 -1.252 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.306 11.653 -1.459 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.289 9.673 -0.118 1.00 0.19 C ATOM 198 CZ TYR A 13 5.397 11.045 -0.227 1.00 0.21 C ATOM 199 OH TYR A 13 5.606 11.814 0.898 1.00 0.24 O ATOM 0 H TYR A 13 2.211 7.942 -2.688 1.00 0.15 H new ATOM 0 HA TYR A 13 3.194 9.637 -4.890 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.004 7.633 -3.521 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.445 9.002 -4.523 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.029 11.367 -3.551 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.999 7.840 -1.164 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.394 12.726 -1.542 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.364 9.197 0.849 1.00 0.19 H new ATOM 0 HH TYR A 13 5.645 11.235 1.688 1.00 0.24 H new ATOM 209 N ASP A 14 3.690 7.520 -6.321 1.00 0.17 N ATOM 210 CA ASP A 14 3.567 6.431 -7.266 1.00 0.17 C ATOM 211 C ASP A 14 4.479 5.305 -6.834 1.00 0.16 C ATOM 212 O ASP A 14 5.660 5.519 -6.548 1.00 0.21 O ATOM 213 CB ASP A 14 3.951 6.900 -8.672 1.00 0.23 C ATOM 214 CG ASP A 14 3.845 5.807 -9.717 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.835 5.073 -9.923 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.782 5.692 -10.359 1.00 2.02 O ATOM 0 H ASP A 14 4.308 8.270 -6.630 1.00 0.17 H new ATOM 0 HA ASP A 14 2.534 6.085 -7.289 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.307 7.731 -8.959 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.973 7.279 -8.655 1.00 0.23 H new ATOM 221 N TYR A 15 3.930 4.118 -6.781 1.00 0.13 N ATOM 222 CA TYR A 15 4.692 2.951 -6.368 1.00 0.12 C ATOM 223 C TYR A 15 4.467 1.786 -7.324 1.00 0.14 C ATOM 224 O TYR A 15 3.368 1.606 -7.847 1.00 0.18 O ATOM 225 CB TYR A 15 4.323 2.533 -4.942 1.00 0.13 C ATOM 226 CG TYR A 15 5.134 1.358 -4.448 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.497 1.487 -4.215 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.545 0.117 -4.230 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.251 0.417 -3.785 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.294 -0.959 -3.798 1.00 0.26 C ATOM 231 CZ TYR A 15 6.647 -0.803 -3.576 1.00 0.29 C ATOM 232 OH TYR A 15 7.402 -1.865 -3.141 1.00 0.37 O ATOM 0 H TYR A 15 2.956 3.927 -7.018 1.00 0.13 H new ATOM 0 HA TYR A 15 5.747 3.222 -6.391 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.471 3.379 -4.271 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.264 2.279 -4.905 1.00 0.13 H new ATOM 0 HD1 TYR A 15 6.974 2.443 -4.374 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.486 -0.007 -4.401 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.311 0.534 -3.613 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.824 -1.917 -3.635 1.00 0.26 H new ATOM 0 HH TYR A 15 7.102 -2.684 -3.587 1.00 0.37 H new ATOM 242 N GLN A 16 5.508 0.998 -7.536 1.00 0.14 N ATOM 243 CA GLN A 16 5.452 -0.152 -8.422 1.00 0.18 C ATOM 244 C GLN A 16 5.707 -1.419 -7.613 1.00 0.16 C ATOM 245 O GLN A 16 6.655 -1.475 -6.830 1.00 0.18 O ATOM 246 CB GLN A 16 6.536 -0.008 -9.510 1.00 0.25 C ATOM 247 CG GLN A 16 6.035 0.147 -10.948 1.00 0.65 C ATOM 248 CD GLN A 16 5.073 -0.949 -11.374 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.097 -0.694 -12.082 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.364 -2.181 -10.984 1.00 1.92 N ATOM 0 H GLN A 16 6.418 1.139 -7.097 1.00 0.14 H new ATOM 0 HA GLN A 16 4.470 -0.210 -8.892 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.152 0.858 -9.267 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.184 -0.883 -9.466 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.541 1.113 -11.051 1.00 0.65 H new ATOM 0 HG3 GLN A 16 6.890 0.153 -11.624 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.181 -2.351 -10.398 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.771 -2.960 -11.270 1.00 1.92 H new ATOM 259 N GLU A 17 4.856 -2.423 -7.790 1.00 0.16 N ATOM 260 CA GLU A 17 5.006 -3.684 -7.070 1.00 0.17 C ATOM 261 C GLU A 17 6.309 -4.376 -7.454 1.00 0.19 C ATOM 262 O GLU A 17 6.648 -4.475 -8.637 1.00 0.24 O ATOM 263 CB GLU A 17 3.818 -4.611 -7.347 1.00 0.19 C ATOM 264 CG GLU A 17 3.548 -4.855 -8.821 1.00 0.25 C ATOM 265 CD GLU A 17 2.314 -5.702 -9.052 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.393 -6.936 -8.894 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.253 -5.141 -9.397 1.00 0.41 O ATOM 0 H GLU A 17 4.057 -2.390 -8.423 1.00 0.16 H new ATOM 0 HA GLU A 17 5.033 -3.459 -6.004 1.00 0.17 H new ATOM 0 HB2 GLU A 17 3.998 -5.569 -6.859 1.00 0.19 H new ATOM 0 HB3 GLU A 17 2.925 -4.184 -6.892 1.00 0.19 H new ATOM 0 HG2 GLU A 17 3.428 -3.898 -9.328 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.411 -5.347 -9.269 1.00 0.25 H new ATOM 274 N LYS A 18 7.048 -4.847 -6.459 1.00 0.23 N ATOM 275 CA LYS A 18 8.316 -5.519 -6.726 1.00 0.27 C ATOM 276 C LYS A 18 8.197 -7.031 -6.551 1.00 0.36 C ATOM 277 O LYS A 18 8.800 -7.794 -7.303 1.00 0.47 O ATOM 278 CB LYS A 18 9.426 -4.988 -5.817 1.00 0.33 C ATOM 279 CG LYS A 18 9.595 -3.465 -5.836 1.00 0.32 C ATOM 280 CD LYS A 18 10.693 -3.000 -4.882 1.00 0.43 C ATOM 281 CE LYS A 18 10.252 -3.036 -3.417 1.00 0.53 C ATOM 282 NZ LYS A 18 9.977 -4.418 -2.932 1.00 0.63 N ATOM 0 H LYS A 18 6.798 -4.779 -5.472 1.00 0.23 H new ATOM 0 HA LYS A 18 8.573 -5.306 -7.764 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.222 -5.305 -4.794 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.369 -5.448 -6.111 1.00 0.33 H new ATOM 0 HG2 LYS A 18 9.832 -3.139 -6.849 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.652 -2.992 -5.562 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.572 -3.632 -5.009 1.00 0.43 H new ATOM 0 HD3 LYS A 18 10.991 -1.985 -5.143 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.028 -2.586 -2.797 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.355 -2.428 -3.297 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.083 -4.451 -1.898 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.007 -4.690 -3.189 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.649 -5.080 -3.370 1.00 0.63 H new ATOM 296 N SER A 19 7.428 -7.465 -5.563 1.00 0.38 N ATOM 297 CA SER A 19 7.257 -8.884 -5.304 1.00 0.47 C ATOM 298 C SER A 19 5.813 -9.291 -5.584 1.00 0.34 C ATOM 299 O SER A 19 4.954 -8.425 -5.782 1.00 0.25 O ATOM 300 CB SER A 19 7.630 -9.192 -3.845 1.00 0.62 C ATOM 301 OG SER A 19 6.740 -8.554 -2.942 1.00 0.71 O ATOM 0 H SER A 19 6.913 -6.854 -4.929 1.00 0.38 H new ATOM 0 HA SER A 19 7.913 -9.455 -5.962 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.608 -10.269 -3.681 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.650 -8.860 -3.650 1.00 0.62 H new ATOM 0 HG SER A 19 7.154 -7.735 -2.598 1.00 0.71 H new ATOM 307 N PRO A 20 5.518 -10.602 -5.637 1.00 0.41 N ATOM 308 CA PRO A 20 4.157 -11.099 -5.863 1.00 0.39 C ATOM 309 C PRO A 20 3.225 -10.727 -4.712 1.00 0.30 C ATOM 310 O PRO A 20 2.009 -10.860 -4.815 1.00 0.37 O ATOM 311 CB PRO A 20 4.344 -12.622 -5.935 1.00 0.49 C ATOM 312 CG PRO A 20 5.779 -12.805 -6.271 1.00 0.62 C ATOM 313 CD PRO A 20 6.477 -11.716 -5.523 1.00 0.58 C ATOM 0 HA PRO A 20 3.701 -10.674 -6.757 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.095 -13.098 -4.987 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.699 -13.066 -6.693 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.136 -13.789 -5.966 1.00 0.62 H new ATOM 0 HG3 PRO A 20 5.950 -12.722 -7.344 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.663 -11.989 -4.484 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.442 -11.470 -5.966 1.00 0.58 H new ATOM 321 N ALA A 21 3.812 -10.231 -3.626 1.00 0.24 N ATOM 322 CA ALA A 21 3.052 -9.832 -2.455 1.00 0.24 C ATOM 323 C ALA A 21 2.994 -8.319 -2.378 1.00 0.19 C ATOM 324 O ALA A 21 2.765 -7.740 -1.321 1.00 0.30 O ATOM 325 CB ALA A 21 3.674 -10.403 -1.189 1.00 0.39 C ATOM 0 H ALA A 21 4.819 -10.097 -3.537 1.00 0.24 H new ATOM 0 HA ALA A 21 2.039 -10.226 -2.541 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.089 -10.092 -0.324 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.684 -11.491 -1.248 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.695 -10.035 -1.088 1.00 0.39 H new ATOM 331 N GLU A 22 3.201 -7.689 -3.519 1.00 0.22 N ATOM 332 CA GLU A 22 3.190 -6.241 -3.613 1.00 0.16 C ATOM 333 C GLU A 22 2.192 -5.797 -4.670 1.00 0.13 C ATOM 334 O GLU A 22 1.833 -6.577 -5.557 1.00 0.17 O ATOM 335 CB GLU A 22 4.586 -5.717 -3.953 1.00 0.22 C ATOM 336 CG GLU A 22 5.347 -5.195 -2.752 1.00 0.20 C ATOM 337 CD GLU A 22 6.839 -5.283 -2.928 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.407 -4.508 -3.721 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.455 -6.130 -2.263 1.00 0.66 O ATOM 0 H GLU A 22 3.381 -8.164 -4.404 1.00 0.22 H new ATOM 0 HA GLU A 22 2.892 -5.830 -2.648 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.162 -6.517 -4.418 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.496 -4.919 -4.690 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.067 -4.157 -2.572 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.055 -5.762 -1.868 1.00 0.20 H new ATOM 346 N VAL A 23 1.739 -4.555 -4.573 1.00 0.10 N ATOM 347 CA VAL A 23 0.790 -4.017 -5.538 1.00 0.10 C ATOM 348 C VAL A 23 1.201 -2.611 -5.972 1.00 0.11 C ATOM 349 O VAL A 23 1.891 -1.899 -5.242 1.00 0.18 O ATOM 350 CB VAL A 23 -0.660 -4.007 -4.993 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.302 -5.378 -5.126 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.699 -3.541 -3.550 1.00 0.11 C ATOM 0 H VAL A 23 2.012 -3.902 -3.838 1.00 0.10 H new ATOM 0 HA VAL A 23 0.808 -4.678 -6.404 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.233 -3.301 -5.594 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.319 -5.343 -4.736 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.326 -5.668 -6.176 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.722 -6.108 -4.561 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.729 -3.544 -3.194 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.101 -4.213 -2.934 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.295 -2.531 -3.483 1.00 0.11 H new ATOM 362 N THR A 24 0.783 -2.232 -7.170 1.00 0.13 N ATOM 363 CA THR A 24 1.109 -0.932 -7.733 1.00 0.13 C ATOM 364 C THR A 24 0.026 0.099 -7.409 1.00 0.14 C ATOM 365 O THR A 24 -1.168 -0.209 -7.445 1.00 0.19 O ATOM 366 CB THR A 24 1.285 -1.050 -9.262 1.00 0.16 C ATOM 367 OG1 THR A 24 2.376 -1.932 -9.560 1.00 0.21 O ATOM 368 CG2 THR A 24 1.531 0.301 -9.911 1.00 0.17 C ATOM 0 H THR A 24 0.209 -2.816 -7.778 1.00 0.13 H new ATOM 0 HA THR A 24 2.043 -0.593 -7.286 1.00 0.13 H new ATOM 0 HB THR A 24 0.358 -1.452 -9.670 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.482 -2.004 -10.532 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.649 0.172 -10.987 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.684 0.958 -9.715 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.437 0.744 -9.497 1.00 0.17 H new ATOM 376 N MET A 25 0.452 1.319 -7.093 1.00 0.14 N ATOM 377 CA MET A 25 -0.472 2.402 -6.766 1.00 0.15 C ATOM 378 C MET A 25 0.000 3.706 -7.388 1.00 0.15 C ATOM 379 O MET A 25 1.166 3.831 -7.778 1.00 0.18 O ATOM 380 CB MET A 25 -0.605 2.581 -5.250 1.00 0.18 C ATOM 381 CG MET A 25 0.683 3.040 -4.574 1.00 0.20 C ATOM 382 SD MET A 25 0.432 3.624 -2.886 1.00 0.30 S ATOM 383 CE MET A 25 -0.694 2.383 -2.263 1.00 0.56 C ATOM 0 H MET A 25 1.436 1.584 -7.056 1.00 0.14 H new ATOM 0 HA MET A 25 -1.448 2.136 -7.172 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.391 3.308 -5.046 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.921 1.636 -4.807 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.394 2.214 -4.564 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.131 3.839 -5.165 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.958 2.616 -1.232 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.596 2.370 -2.875 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.215 1.405 -2.302 1.00 0.56 H new ATOM 393 N LYS A 26 -0.903 4.671 -7.476 1.00 0.17 N ATOM 394 CA LYS A 26 -0.577 5.975 -8.053 1.00 0.19 C ATOM 395 C LYS A 26 -1.047 7.099 -7.136 1.00 0.18 C ATOM 396 O LYS A 26 -2.044 6.957 -6.429 1.00 0.19 O ATOM 397 CB LYS A 26 -1.201 6.154 -9.450 1.00 0.23 C ATOM 398 CG LYS A 26 -0.397 5.532 -10.583 1.00 0.43 C ATOM 399 CD LYS A 26 -0.569 4.023 -10.647 1.00 0.70 C ATOM 400 CE LYS A 26 0.190 3.426 -11.820 1.00 1.43 C ATOM 401 NZ LYS A 26 1.635 3.778 -11.792 1.00 2.63 N ATOM 0 H LYS A 26 -1.867 4.580 -7.157 1.00 0.17 H new ATOM 0 HA LYS A 26 0.507 6.019 -8.156 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.200 5.717 -9.447 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.320 7.219 -9.648 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.707 5.972 -11.531 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.658 5.771 -10.451 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.216 3.576 -9.718 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.628 3.780 -10.735 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.082 2.341 -11.807 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.250 3.779 -12.753 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 1.849 4.428 -12.575 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 1.863 4.239 -10.888 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 2.205 2.914 -11.893 1.00 2.63 H new ATOM 415 N LYS A 27 -0.327 8.215 -7.153 1.00 0.20 N ATOM 416 CA LYS A 27 -0.678 9.367 -6.329 1.00 0.21 C ATOM 417 C LYS A 27 -2.061 9.882 -6.714 1.00 0.20 C ATOM 418 O LYS A 27 -2.333 10.155 -7.886 1.00 0.23 O ATOM 419 CB LYS A 27 0.380 10.480 -6.468 1.00 0.28 C ATOM 420 CG LYS A 27 -0.154 11.897 -6.287 1.00 0.30 C ATOM 421 CD LYS A 27 -0.473 12.211 -4.833 1.00 0.43 C ATOM 422 CE LYS A 27 -0.749 13.691 -4.634 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.090 14.009 -3.224 1.00 1.29 N ATOM 0 H LYS A 27 0.504 8.347 -7.729 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.701 9.056 -5.285 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.167 10.307 -5.734 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.840 10.403 -7.453 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.582 12.611 -6.658 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.053 12.024 -6.890 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.340 11.632 -4.516 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.362 11.907 -4.202 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.127 14.267 -4.934 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.569 13.997 -5.283 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.271 15.029 -3.132 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -1.941 13.480 -2.945 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.297 13.741 -2.606 1.00 1.29 H new ATOM 437 N GLY A 28 -2.931 9.997 -5.726 1.00 0.21 N ATOM 438 CA GLY A 28 -4.282 10.470 -5.988 1.00 0.23 C ATOM 439 C GLY A 28 -5.282 9.335 -6.012 1.00 0.23 C ATOM 440 O GLY A 28 -6.482 9.556 -6.177 1.00 0.29 O ATOM 0 H GLY A 28 -2.733 9.774 -4.751 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.569 11.191 -5.222 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.304 10.994 -6.944 1.00 0.23 H new ATOM 444 N ASP A 29 -4.786 8.119 -5.848 1.00 0.21 N ATOM 445 CA ASP A 29 -5.631 6.939 -5.853 1.00 0.22 C ATOM 446 C ASP A 29 -6.014 6.572 -4.435 1.00 0.19 C ATOM 447 O ASP A 29 -5.202 6.693 -3.512 1.00 0.20 O ATOM 448 CB ASP A 29 -4.913 5.755 -6.505 1.00 0.24 C ATOM 449 CG ASP A 29 -5.654 5.212 -7.710 1.00 0.46 C ATOM 450 OD1 ASP A 29 -5.642 5.875 -8.768 1.00 0.80 O ATOM 451 OD2 ASP A 29 -6.260 4.126 -7.610 1.00 0.77 O ATOM 0 H ASP A 29 -3.794 7.924 -5.709 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.527 7.167 -6.430 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.913 6.064 -6.808 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.792 4.960 -5.770 1.00 0.24 H new ATOM 456 N ILE A 30 -7.247 6.145 -4.254 1.00 0.19 N ATOM 457 CA ILE A 30 -7.717 5.755 -2.938 1.00 0.18 C ATOM 458 C ILE A 30 -7.545 4.251 -2.776 1.00 0.17 C ATOM 459 O ILE A 30 -8.105 3.460 -3.540 1.00 0.23 O ATOM 460 CB ILE A 30 -9.196 6.175 -2.699 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.295 7.655 -2.284 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.854 5.296 -1.639 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.615 8.626 -3.234 1.00 0.22 C ATOM 0 H ILE A 30 -7.940 6.059 -4.997 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.122 6.276 -2.188 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.726 6.041 -3.642 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.348 7.926 -2.201 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.857 7.771 -1.293 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.887 5.613 -1.493 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.836 4.256 -1.966 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.310 5.390 -0.699 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.736 9.644 -2.862 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.553 8.387 -3.300 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.067 8.545 -4.222 1.00 0.22 H new ATOM 475 N LEU A 31 -6.743 3.872 -1.799 1.00 0.15 N ATOM 476 CA LEU A 31 -6.449 2.474 -1.531 1.00 0.15 C ATOM 477 C LEU A 31 -7.232 1.989 -0.319 1.00 0.14 C ATOM 478 O LEU A 31 -7.631 2.785 0.529 1.00 0.17 O ATOM 479 CB LEU A 31 -4.946 2.301 -1.265 1.00 0.16 C ATOM 480 CG LEU A 31 -4.048 2.066 -2.491 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.131 0.623 -2.960 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.396 3.015 -3.629 1.00 0.18 C ATOM 0 H LEU A 31 -6.276 4.523 -1.168 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.739 1.886 -2.401 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.588 3.191 -0.747 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.816 1.461 -0.583 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.022 2.271 -2.185 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.486 0.485 -3.828 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.806 -0.040 -2.158 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.160 0.387 -3.231 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.741 2.820 -4.478 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.433 2.861 -3.927 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.263 4.045 -3.297 1.00 0.18 H new ATOM 494 N THR A 32 -7.464 0.692 -0.253 1.00 0.16 N ATOM 495 CA THR A 32 -8.167 0.102 0.869 1.00 0.16 C ATOM 496 C THR A 32 -7.181 -0.672 1.738 1.00 0.14 C ATOM 497 O THR A 32 -6.445 -1.516 1.240 1.00 0.15 O ATOM 498 CB THR A 32 -9.289 -0.835 0.388 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.110 -0.157 -0.574 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.145 -1.293 1.553 1.00 0.20 C ATOM 0 H THR A 32 -7.174 0.024 -0.967 1.00 0.16 H new ATOM 0 HA THR A 32 -8.621 0.903 1.453 1.00 0.16 H new ATOM 0 HB THR A 32 -8.831 -1.710 -0.073 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.216 -0.720 -1.369 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.931 -1.954 1.189 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.525 -1.828 2.272 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.595 -0.426 2.037 1.00 0.20 H new ATOM 508 N LEU A 33 -7.160 -0.371 3.025 1.00 0.13 N ATOM 509 CA LEU A 33 -6.249 -1.030 3.951 1.00 0.12 C ATOM 510 C LEU A 33 -6.745 -2.412 4.331 1.00 0.13 C ATOM 511 O LEU A 33 -7.899 -2.595 4.725 1.00 0.20 O ATOM 512 CB LEU A 33 -6.050 -0.197 5.216 1.00 0.13 C ATOM 513 CG LEU A 33 -4.724 0.553 5.294 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.606 1.288 6.612 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.549 -0.396 5.125 1.00 0.13 C ATOM 0 H LEU A 33 -7.765 0.328 3.456 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.293 -1.131 3.436 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.863 0.525 5.289 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.129 -0.854 6.082 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.703 1.278 4.480 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.654 1.817 6.650 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.423 2.004 6.704 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.656 0.573 7.433 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.617 0.165 5.185 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.572 -1.147 5.914 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.615 -0.888 4.154 1.00 0.13 H new ATOM 527 N LEU A 34 -5.860 -3.380 4.207 1.00 0.13 N ATOM 528 CA LEU A 34 -6.172 -4.755 4.540 1.00 0.14 C ATOM 529 C LEU A 34 -5.435 -5.170 5.806 1.00 0.16 C ATOM 530 O LEU A 34 -6.003 -5.820 6.682 1.00 0.19 O ATOM 531 CB LEU A 34 -5.777 -5.684 3.391 1.00 0.15 C ATOM 532 CG LEU A 34 -6.204 -5.226 1.998 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.752 -6.232 0.953 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.710 -5.024 1.930 1.00 0.20 C ATOM 0 H LEU A 34 -4.907 -3.236 3.874 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.246 -4.833 4.708 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.694 -5.803 3.399 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.207 -6.668 3.578 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.727 -4.268 1.791 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.062 -5.894 -0.036 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.666 -6.323 0.981 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.203 -7.202 1.163 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -7.988 -4.698 0.928 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.214 -5.963 2.159 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.008 -4.266 2.654 1.00 0.20 H new ATOM 546 N ASN A 35 -4.168 -4.785 5.888 1.00 0.15 N ATOM 547 CA ASN A 35 -3.336 -5.113 7.039 1.00 0.17 C ATOM 548 C ASN A 35 -2.265 -4.044 7.236 1.00 0.16 C ATOM 549 O ASN A 35 -1.634 -3.608 6.274 1.00 0.24 O ATOM 550 CB ASN A 35 -2.677 -6.481 6.843 1.00 0.20 C ATOM 551 CG ASN A 35 -1.932 -6.954 8.079 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.819 -6.506 8.353 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.528 -7.874 8.821 1.00 0.56 N ATOM 0 H ASN A 35 -3.692 -4.242 5.167 1.00 0.15 H new ATOM 0 HA ASN A 35 -3.968 -5.149 7.926 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.440 -7.214 6.581 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.984 -6.429 6.003 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.064 -8.237 9.654 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.451 -8.220 8.560 1.00 0.56 H new ATOM 560 N SER A 36 -2.071 -3.620 8.473 1.00 0.17 N ATOM 561 CA SER A 36 -1.086 -2.606 8.790 1.00 0.17 C ATOM 562 C SER A 36 -0.250 -3.029 10.000 1.00 0.21 C ATOM 563 O SER A 36 0.140 -2.199 10.817 1.00 0.26 O ATOM 564 CB SER A 36 -1.802 -1.279 9.058 1.00 0.21 C ATOM 565 OG SER A 36 -2.994 -1.487 9.805 1.00 0.29 O ATOM 0 H SER A 36 -2.589 -3.968 9.280 1.00 0.17 H new ATOM 0 HA SER A 36 -0.407 -2.482 7.946 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.139 -0.607 9.603 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.041 -0.793 8.112 1.00 0.21 H new ATOM 0 HG SER A 36 -3.434 -0.626 9.966 1.00 0.29 H new ATOM 571 N THR A 37 0.035 -4.328 10.098 1.00 0.23 N ATOM 572 CA THR A 37 0.822 -4.862 11.210 1.00 0.30 C ATOM 573 C THR A 37 2.300 -4.484 11.071 1.00 0.28 C ATOM 574 O THR A 37 3.107 -4.706 11.977 1.00 0.32 O ATOM 575 CB THR A 37 0.679 -6.397 11.313 1.00 0.36 C ATOM 576 OG1 THR A 37 1.022 -6.845 12.632 1.00 0.44 O ATOM 577 CG2 THR A 37 1.551 -7.111 10.286 1.00 0.37 C ATOM 0 H THR A 37 -0.267 -5.029 9.422 1.00 0.23 H new ATOM 0 HA THR A 37 0.432 -4.416 12.125 1.00 0.30 H new ATOM 0 HB THR A 37 -0.363 -6.642 11.106 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.819 -6.367 12.943 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.425 -8.189 10.388 1.00 0.37 H new ATOM 0 HG22 THR A 37 1.256 -6.804 9.282 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.596 -6.851 10.452 1.00 0.37 H new ATOM 585 N ASN A 38 2.639 -3.915 9.926 1.00 0.22 N ATOM 586 CA ASN A 38 3.999 -3.495 9.639 1.00 0.21 C ATOM 587 C ASN A 38 4.040 -1.969 9.651 1.00 0.20 C ATOM 588 O ASN A 38 3.097 -1.314 9.220 1.00 0.23 O ATOM 589 CB ASN A 38 4.426 -4.070 8.286 1.00 0.21 C ATOM 590 CG ASN A 38 5.911 -3.912 7.961 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.538 -2.910 8.301 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.487 -4.898 7.277 1.00 0.27 N ATOM 0 H ASN A 38 1.979 -3.732 9.170 1.00 0.22 H new ATOM 0 HA ASN A 38 4.697 -3.865 10.390 1.00 0.21 H new ATOM 0 HB2 ASN A 38 4.174 -5.130 8.262 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.844 -3.586 7.502 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.473 -4.834 7.022 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.943 -5.718 7.008 1.00 0.27 H new ATOM 599 N LYS A 39 5.121 -1.415 10.160 1.00 0.20 N ATOM 600 CA LYS A 39 5.289 0.003 10.295 1.00 0.23 C ATOM 601 C LYS A 39 5.790 0.668 9.012 1.00 0.18 C ATOM 602 O LYS A 39 5.560 1.861 8.794 1.00 0.25 O ATOM 603 CB LYS A 39 6.303 0.218 11.413 1.00 0.38 C ATOM 604 CG LYS A 39 5.783 -0.011 12.831 1.00 1.06 C ATOM 605 CD LYS A 39 6.931 -0.236 13.805 1.00 1.56 C ATOM 606 CE LYS A 39 7.738 -1.468 13.427 1.00 2.65 C ATOM 607 NZ LYS A 39 8.839 -1.742 14.385 1.00 3.36 N ATOM 0 H LYS A 39 5.919 -1.955 10.496 1.00 0.20 H new ATOM 0 HA LYS A 39 4.323 0.458 10.515 1.00 0.23 H new ATOM 0 HB2 LYS A 39 7.149 -0.448 11.244 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.681 1.238 11.345 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.195 0.850 13.150 1.00 1.06 H new ATOM 0 HG3 LYS A 39 5.117 -0.874 12.843 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.581 0.639 13.814 1.00 1.56 H new ATOM 0 HD3 LYS A 39 6.537 -0.351 14.815 1.00 1.56 H new ATOM 0 HE2 LYS A 39 7.076 -2.333 13.382 1.00 2.65 H new ATOM 0 HE3 LYS A 39 8.154 -1.334 12.429 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.359 -2.591 14.083 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 9.488 -0.930 14.410 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 8.443 -1.898 15.334 1.00 3.36 H new ATOM 621 N ASP A 40 6.476 -0.083 8.170 1.00 0.17 N ATOM 622 CA ASP A 40 7.021 0.486 6.939 1.00 0.16 C ATOM 623 C ASP A 40 6.295 -0.028 5.705 1.00 0.13 C ATOM 624 O ASP A 40 6.421 0.541 4.619 1.00 0.14 O ATOM 625 CB ASP A 40 8.509 0.166 6.816 1.00 0.22 C ATOM 626 CG ASP A 40 9.335 0.723 7.956 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.394 1.963 8.108 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.938 -0.081 8.703 1.00 0.64 O ATOM 0 H ASP A 40 6.670 -1.075 8.307 1.00 0.17 H new ATOM 0 HA ASP A 40 6.878 1.565 6.996 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.639 -0.915 6.776 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.884 0.567 5.874 1.00 0.22 H new ATOM 633 N TRP A 41 5.534 -1.092 5.870 1.00 0.11 N ATOM 634 CA TRP A 41 4.808 -1.696 4.756 1.00 0.11 C ATOM 635 C TRP A 41 3.360 -1.986 5.131 1.00 0.10 C ATOM 636 O TRP A 41 3.092 -2.607 6.154 1.00 0.13 O ATOM 637 CB TRP A 41 5.504 -2.989 4.324 1.00 0.11 C ATOM 638 CG TRP A 41 6.864 -2.764 3.742 1.00 0.14 C ATOM 639 CD1 TRP A 41 8.044 -2.721 4.425 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.186 -2.545 2.366 1.00 0.14 C ATOM 641 NE1 TRP A 41 9.082 -2.490 3.557 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.581 -2.380 2.287 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.432 -2.476 1.191 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.234 -2.149 1.082 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.084 -2.247 -0.002 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.472 -2.086 -0.050 1.00 0.20 C ATOM 0 H TRP A 41 5.398 -1.562 6.765 1.00 0.11 H new ATOM 0 HA TRP A 41 4.806 -0.988 3.928 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.590 -3.652 5.185 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.882 -3.500 3.589 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.147 -2.850 5.492 1.00 0.18 H new ATOM 0 HE1 TRP A 41 10.066 -2.413 3.816 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.359 -2.600 1.217 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.306 -2.024 1.042 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.512 -2.191 -0.916 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.951 -1.908 -1.001 1.00 0.20 H new ATOM 657 N TRP A 42 2.428 -1.543 4.301 1.00 0.09 N ATOM 658 CA TRP A 42 1.015 -1.761 4.559 1.00 0.10 C ATOM 659 C TRP A 42 0.377 -2.555 3.425 1.00 0.11 C ATOM 660 O TRP A 42 0.634 -2.293 2.253 1.00 0.12 O ATOM 661 CB TRP A 42 0.290 -0.419 4.738 1.00 0.10 C ATOM 662 CG TRP A 42 0.465 0.179 6.103 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.236 -0.309 7.110 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.139 1.377 6.609 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.151 0.503 8.209 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.314 1.550 7.926 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.014 2.321 6.076 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.082 2.627 8.714 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.409 3.394 6.858 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.939 3.537 8.162 1.00 0.19 C ATOM 0 H TRP A 42 2.626 -1.030 3.442 1.00 0.09 H new ATOM 0 HA TRP A 42 0.921 -2.336 5.480 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.657 0.286 3.992 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.773 -0.561 4.546 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.831 -1.209 7.052 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.633 0.353 9.095 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.380 2.217 5.065 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.276 2.740 9.727 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.089 4.128 6.452 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.259 4.385 8.749 1.00 0.19 H new ATOM 681 N LYS A 43 -0.438 -3.537 3.783 1.00 0.12 N ATOM 682 CA LYS A 43 -1.126 -4.362 2.803 1.00 0.15 C ATOM 683 C LYS A 43 -2.425 -3.682 2.409 1.00 0.12 C ATOM 684 O LYS A 43 -3.288 -3.455 3.254 1.00 0.13 O ATOM 685 CB LYS A 43 -1.420 -5.747 3.381 1.00 0.22 C ATOM 686 CG LYS A 43 -2.012 -6.727 2.372 1.00 0.27 C ATOM 687 CD LYS A 43 -2.310 -8.070 3.028 1.00 0.43 C ATOM 688 CE LYS A 43 -2.695 -9.153 2.023 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.852 -8.765 1.176 1.00 1.83 N ATOM 0 H LYS A 43 -0.639 -3.782 4.752 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.490 -4.483 1.926 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.497 -6.166 3.781 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.110 -5.641 4.218 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.928 -6.312 1.951 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.316 -6.868 1.545 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.434 -8.397 3.588 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.120 -7.945 3.747 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.839 -9.371 1.384 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -2.934 -10.072 2.559 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -4.113 -9.561 0.560 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.659 -8.518 1.783 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.594 -7.944 0.591 1.00 1.83 H new ATOM 703 N VAL A 44 -2.557 -3.354 1.140 1.00 0.12 N ATOM 704 CA VAL A 44 -3.744 -2.682 0.648 1.00 0.12 C ATOM 705 C VAL A 44 -4.362 -3.415 -0.539 1.00 0.12 C ATOM 706 O VAL A 44 -3.792 -4.374 -1.068 1.00 0.17 O ATOM 707 CB VAL A 44 -3.433 -1.232 0.228 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.164 -0.364 1.445 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.254 -1.192 -0.734 1.00 0.17 C ATOM 0 H VAL A 44 -1.853 -3.543 0.426 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.457 -2.678 1.472 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.307 -0.832 -0.287 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.947 0.655 1.124 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.042 -0.362 2.091 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.310 -0.761 1.994 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.051 -0.159 -1.018 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.374 -1.615 -0.249 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.491 -1.773 -1.625 1.00 0.17 H new ATOM 719 N GLU A 45 -5.540 -2.957 -0.933 1.00 0.13 N ATOM 720 CA GLU A 45 -6.277 -3.531 -2.051 1.00 0.16 C ATOM 721 C GLU A 45 -6.559 -2.461 -3.106 1.00 0.16 C ATOM 722 O GLU A 45 -7.170 -1.431 -2.806 1.00 0.18 O ATOM 723 CB GLU A 45 -7.596 -4.121 -1.537 1.00 0.27 C ATOM 724 CG GLU A 45 -8.301 -5.047 -2.514 1.00 0.40 C ATOM 725 CD GLU A 45 -9.362 -5.898 -1.839 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.812 -5.539 -0.730 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.750 -6.939 -2.414 1.00 0.93 O ATOM 0 H GLU A 45 -6.015 -2.173 -0.485 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.679 -4.319 -2.509 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.398 -4.669 -0.616 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.270 -3.303 -1.283 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.762 -4.455 -3.304 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.566 -5.696 -2.990 1.00 0.40 H new ATOM 734 N VAL A 46 -6.094 -2.697 -4.326 1.00 0.18 N ATOM 735 CA VAL A 46 -6.319 -1.767 -5.428 1.00 0.21 C ATOM 736 C VAL A 46 -7.133 -2.447 -6.489 1.00 0.24 C ATOM 737 O VAL A 46 -6.656 -3.404 -7.075 1.00 0.25 O ATOM 738 CB VAL A 46 -5.030 -1.279 -6.120 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.922 0.234 -6.070 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.804 -1.961 -5.548 1.00 0.26 C ATOM 0 H VAL A 46 -5.557 -3.527 -4.579 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.817 -0.906 -4.982 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.085 -1.561 -7.171 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.004 0.550 -6.565 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.779 0.677 -6.578 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.906 0.563 -5.031 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.913 -1.595 -6.058 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.729 -1.741 -4.483 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.887 -3.038 -5.691 1.00 0.26 H new ATOM 750 N ASN A 47 -8.334 -1.930 -6.723 1.00 0.31 N ATOM 751 CA ASN A 47 -9.300 -2.419 -7.714 1.00 0.40 C ATOM 752 C ASN A 47 -9.659 -3.878 -7.504 1.00 0.46 C ATOM 753 O ASN A 47 -10.790 -4.219 -7.168 1.00 0.94 O ATOM 754 CB ASN A 47 -8.854 -2.175 -9.178 1.00 0.46 C ATOM 755 CG ASN A 47 -7.395 -2.457 -9.510 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.038 -3.581 -9.860 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.545 -1.441 -9.416 1.00 0.88 N ATOM 0 H ASN A 47 -8.681 -1.122 -6.206 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.197 -1.823 -7.548 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.475 -2.791 -9.829 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -9.064 -1.135 -9.428 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.559 -1.579 -9.638 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.878 -0.523 -9.122 1.00 0.88 H new ATOM 764 N ASP A 48 -8.679 -4.710 -7.678 1.00 0.33 N ATOM 765 CA ASP A 48 -8.845 -6.161 -7.547 1.00 0.32 C ATOM 766 C ASP A 48 -7.562 -6.851 -7.080 1.00 0.28 C ATOM 767 O ASP A 48 -7.559 -8.047 -6.794 1.00 0.33 O ATOM 768 CB ASP A 48 -9.286 -6.761 -8.885 1.00 0.38 C ATOM 769 CG ASP A 48 -9.765 -8.193 -8.750 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.841 -8.412 -8.148 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.065 -9.108 -9.238 1.00 0.52 O ATOM 0 H ASP A 48 -7.730 -4.421 -7.916 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.610 -6.330 -6.789 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.086 -6.152 -9.306 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.454 -6.725 -9.588 1.00 0.38 H new ATOM 776 N ARG A 49 -6.479 -6.102 -6.980 1.00 0.23 N ATOM 777 CA ARG A 49 -5.201 -6.664 -6.572 1.00 0.21 C ATOM 778 C ARG A 49 -4.941 -6.410 -5.098 1.00 0.19 C ATOM 779 O ARG A 49 -5.241 -5.334 -4.582 1.00 0.30 O ATOM 780 CB ARG A 49 -4.061 -6.071 -7.403 1.00 0.25 C ATOM 781 CG ARG A 49 -4.158 -6.364 -8.895 1.00 0.31 C ATOM 782 CD ARG A 49 -4.058 -7.855 -9.200 1.00 0.35 C ATOM 783 NE ARG A 49 -5.356 -8.538 -9.124 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.499 -9.838 -8.840 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.429 -10.589 -8.594 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.710 -10.382 -8.804 1.00 0.51 N ATOM 0 H ARG A 49 -6.457 -5.101 -7.176 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.244 -7.740 -6.740 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.043 -4.991 -7.257 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.114 -6.459 -7.029 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.104 -5.980 -9.278 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.363 -5.834 -9.419 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.639 -7.990 -10.197 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.366 -8.320 -8.498 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.198 -7.989 -9.298 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.498 -10.174 -8.622 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.540 -11.580 -8.378 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.532 -9.809 -8.993 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.818 -11.373 -8.587 1.00 0.51 H new ATOM 800 N GLN A 50 -4.380 -7.402 -4.431 1.00 0.15 N ATOM 801 CA GLN A 50 -4.067 -7.295 -3.018 1.00 0.14 C ATOM 802 C GLN A 50 -2.576 -7.489 -2.794 1.00 0.12 C ATOM 803 O GLN A 50 -1.974 -8.428 -3.322 1.00 0.18 O ATOM 804 CB GLN A 50 -4.846 -8.330 -2.214 1.00 0.18 C ATOM 805 CG GLN A 50 -6.337 -8.057 -2.134 1.00 0.24 C ATOM 806 CD GLN A 50 -7.041 -9.018 -1.188 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.402 -9.633 -0.332 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.359 -9.128 -1.293 1.00 1.19 N ATOM 0 H GLN A 50 -4.130 -8.298 -4.850 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.354 -6.299 -2.680 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.691 -9.313 -2.659 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.440 -8.370 -1.203 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.501 -7.033 -1.799 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.775 -8.141 -3.129 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.859 -8.605 -2.012 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.873 -9.735 -0.654 1.00 1.19 H new ATOM 817 N GLY A 51 -1.987 -6.606 -2.004 1.00 0.10 N ATOM 818 CA GLY A 51 -0.565 -6.699 -1.718 1.00 0.10 C ATOM 819 C GLY A 51 -0.053 -5.559 -0.879 1.00 0.09 C ATOM 820 O GLY A 51 -0.820 -4.711 -0.440 1.00 0.11 O ATOM 0 H GLY A 51 -2.465 -5.825 -1.554 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.365 -7.639 -1.203 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.013 -6.727 -2.658 1.00 0.10 H new ATOM 824 N PHE A 52 1.243 -5.543 -0.656 1.00 0.09 N ATOM 825 CA PHE A 52 1.869 -4.550 0.198 1.00 0.09 C ATOM 826 C PHE A 52 2.442 -3.359 -0.558 1.00 0.09 C ATOM 827 O PHE A 52 2.850 -3.463 -1.717 1.00 0.09 O ATOM 828 CB PHE A 52 2.980 -5.222 1.000 1.00 0.11 C ATOM 829 CG PHE A 52 2.477 -6.154 2.064 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.886 -7.366 1.728 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.596 -5.816 3.400 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.430 -8.220 2.709 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.141 -6.669 4.387 1.00 0.16 C ATOM 834 CZ PHE A 52 1.556 -7.873 4.042 1.00 0.19 C ATOM 0 H PHE A 52 1.894 -6.216 -1.060 1.00 0.09 H new ATOM 0 HA PHE A 52 1.088 -4.153 0.847 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.624 -5.777 0.318 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.597 -4.453 1.465 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.783 -7.641 0.689 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.050 -4.875 3.675 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.974 -9.160 2.437 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.242 -6.395 5.427 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.198 -8.541 4.811 1.00 0.19 H new ATOM 844 N VAL A 53 2.424 -2.222 0.131 1.00 0.10 N ATOM 845 CA VAL A 53 2.967 -0.966 -0.360 1.00 0.10 C ATOM 846 C VAL A 53 3.638 -0.245 0.804 1.00 0.10 C ATOM 847 O VAL A 53 3.347 -0.541 1.962 1.00 0.10 O ATOM 848 CB VAL A 53 1.880 -0.037 -0.947 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.117 -0.729 -2.051 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.925 0.441 0.138 1.00 0.11 C ATOM 0 H VAL A 53 2.022 -2.150 1.066 1.00 0.10 H new ATOM 0 HA VAL A 53 3.672 -1.198 -1.158 1.00 0.10 H new ATOM 0 HB VAL A 53 2.382 0.834 -1.369 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.358 -0.054 -2.447 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.805 -1.009 -2.848 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.636 -1.624 -1.655 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.171 1.093 -0.303 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.438 -0.419 0.598 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.482 0.991 0.896 1.00 0.11 H new ATOM 860 N PRO A 54 4.561 0.682 0.527 1.00 0.10 N ATOM 861 CA PRO A 54 5.232 1.453 1.574 1.00 0.11 C ATOM 862 C PRO A 54 4.228 2.242 2.406 1.00 0.10 C ATOM 863 O PRO A 54 3.415 2.986 1.862 1.00 0.10 O ATOM 864 CB PRO A 54 6.128 2.412 0.789 1.00 0.11 C ATOM 865 CG PRO A 54 6.337 1.741 -0.521 1.00 0.12 C ATOM 866 CD PRO A 54 5.045 1.039 -0.814 1.00 0.12 C ATOM 0 HA PRO A 54 5.777 0.820 2.274 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.654 3.386 0.665 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.074 2.581 1.303 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.577 2.464 -1.300 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.167 1.036 -0.474 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.342 1.686 -1.339 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.195 0.158 -1.438 1.00 0.12 H new ATOM 874 N ALA A 55 4.291 2.081 3.719 1.00 0.11 N ATOM 875 CA ALA A 55 3.385 2.787 4.622 1.00 0.11 C ATOM 876 C ALA A 55 3.635 4.289 4.565 1.00 0.12 C ATOM 877 O ALA A 55 2.771 5.086 4.917 1.00 0.16 O ATOM 878 CB ALA A 55 3.560 2.282 6.038 1.00 0.12 C ATOM 0 H ALA A 55 4.959 1.468 4.186 1.00 0.11 H new ATOM 0 HA ALA A 55 2.361 2.595 4.303 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.879 2.816 6.701 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.339 1.215 6.074 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.588 2.451 6.360 1.00 0.12 H new ATOM 884 N ALA A 56 4.831 4.662 4.121 1.00 0.12 N ATOM 885 CA ALA A 56 5.209 6.064 3.994 1.00 0.15 C ATOM 886 C ALA A 56 4.658 6.647 2.699 1.00 0.14 C ATOM 887 O ALA A 56 4.786 7.841 2.431 1.00 0.17 O ATOM 888 CB ALA A 56 6.724 6.201 4.028 1.00 0.17 C ATOM 0 H ALA A 56 5.560 4.006 3.841 1.00 0.12 H new ATOM 0 HA ALA A 56 4.785 6.617 4.832 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.997 7.252 3.932 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.103 5.812 4.973 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.159 5.637 3.203 1.00 0.17 H new ATOM 894 N TYR A 57 4.040 5.787 1.900 1.00 0.12 N ATOM 895 CA TYR A 57 3.473 6.197 0.617 1.00 0.12 C ATOM 896 C TYR A 57 1.964 6.281 0.715 1.00 0.12 C ATOM 897 O TYR A 57 1.284 6.603 -0.256 1.00 0.13 O ATOM 898 CB TYR A 57 3.830 5.195 -0.487 1.00 0.11 C ATOM 899 CG TYR A 57 5.221 5.344 -1.058 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.334 5.418 -0.233 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.417 5.390 -2.432 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.602 5.543 -0.757 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.682 5.512 -2.968 1.00 0.14 C ATOM 904 CZ TYR A 57 7.775 5.589 -2.124 1.00 0.14 C ATOM 905 OH TYR A 57 9.044 5.710 -2.646 1.00 0.17 O ATOM 0 H TYR A 57 3.917 4.798 2.117 1.00 0.12 H new ATOM 0 HA TYR A 57 3.890 7.173 0.370 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.723 4.186 -0.090 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.108 5.297 -1.297 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.204 5.377 0.838 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.564 5.329 -3.092 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.457 5.605 -0.100 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.818 5.547 -4.039 1.00 0.14 H new ATOM 0 HH TYR A 57 9.701 5.427 -1.977 1.00 0.17 H new ATOM 915 N VAL A 58 1.446 6.008 1.898 1.00 0.13 N ATOM 916 CA VAL A 58 0.016 6.000 2.108 1.00 0.13 C ATOM 917 C VAL A 58 -0.351 6.706 3.416 1.00 0.16 C ATOM 918 O VAL A 58 0.432 6.721 4.368 1.00 0.19 O ATOM 919 CB VAL A 58 -0.489 4.539 2.086 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.199 4.161 3.365 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.380 4.291 0.882 1.00 0.12 C ATOM 0 H VAL A 58 1.998 5.789 2.727 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.473 6.553 1.305 1.00 0.13 H new ATOM 0 HB VAL A 58 0.390 3.899 2.005 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.535 3.126 3.302 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.515 4.270 4.207 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.060 4.814 3.510 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.722 3.256 0.890 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.241 4.958 0.923 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.817 4.480 -0.032 1.00 0.12 H new ATOM 931 N LYS A 59 -1.530 7.314 3.443 1.00 0.16 N ATOM 932 CA LYS A 59 -1.996 8.035 4.622 1.00 0.21 C ATOM 933 C LYS A 59 -3.449 7.688 4.944 1.00 0.17 C ATOM 934 O LYS A 59 -4.277 7.561 4.042 1.00 0.16 O ATOM 935 CB LYS A 59 -1.840 9.552 4.391 1.00 0.28 C ATOM 936 CG LYS A 59 -2.956 10.402 4.978 1.00 0.25 C ATOM 937 CD LYS A 59 -3.667 11.201 3.896 1.00 0.43 C ATOM 938 CE LYS A 59 -5.090 11.551 4.301 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.136 12.566 5.386 1.00 0.53 N ATOM 0 H LYS A 59 -2.183 7.322 2.660 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.390 7.735 5.477 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.891 9.875 4.820 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.785 9.739 3.319 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.673 9.761 5.491 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.545 11.082 5.724 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.110 12.116 3.694 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.683 10.626 2.970 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.630 11.927 3.432 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.604 10.648 4.630 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.127 12.772 5.627 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.644 12.199 6.226 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.670 13.438 5.065 1.00 0.53 H new ATOM 953 N LYS A 60 -3.732 7.511 6.234 1.00 0.18 N ATOM 954 CA LYS A 60 -5.090 7.205 6.710 1.00 0.18 C ATOM 955 C LYS A 60 -6.056 8.302 6.273 1.00 0.20 C ATOM 956 O LYS A 60 -5.853 9.475 6.585 1.00 0.25 O ATOM 957 CB LYS A 60 -5.155 7.114 8.255 1.00 0.20 C ATOM 958 CG LYS A 60 -5.365 5.724 8.858 1.00 0.59 C ATOM 959 CD LYS A 60 -4.274 4.750 8.481 1.00 0.19 C ATOM 960 CE LYS A 60 -4.042 3.716 9.584 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.291 3.003 9.968 1.00 0.84 N ATOM 0 H LYS A 60 -3.036 7.574 6.977 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.365 6.242 6.280 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.228 7.522 8.658 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.964 7.759 8.599 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.411 5.808 9.944 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.326 5.331 8.527 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.542 4.242 7.555 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.349 5.294 8.290 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.302 2.990 9.247 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.626 4.212 10.461 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.091 2.350 10.753 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.008 3.695 10.267 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.648 2.465 9.153 1.00 0.84 H new ATOM 975 N LEU A 61 -7.099 7.924 5.553 1.00 0.22 N ATOM 976 CA LEU A 61 -8.095 8.898 5.099 1.00 0.27 C ATOM 977 C LEU A 61 -9.141 9.127 6.175 1.00 0.42 C ATOM 978 O LEU A 61 -9.912 10.088 6.123 1.00 0.54 O ATOM 979 CB LEU A 61 -8.794 8.419 3.832 1.00 0.24 C ATOM 980 CG LEU A 61 -8.018 8.596 2.534 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.651 7.754 1.449 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.986 10.058 2.112 1.00 0.26 C ATOM 0 H LEU A 61 -7.283 6.962 5.269 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.569 9.829 4.888 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.031 7.362 3.949 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.742 8.950 3.741 1.00 0.24 H new ATOM 0 HG LEU A 61 -6.990 8.270 2.695 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.096 7.881 0.520 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.630 6.705 1.744 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.684 8.069 1.300 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.426 10.156 1.182 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.005 10.416 1.961 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.505 10.651 2.890 1.00 0.26 H new ATOM 994 N ASP A 62 -9.173 8.223 7.133 1.00 0.47 N ATOM 995 CA ASP A 62 -10.121 8.300 8.229 1.00 0.63 C ATOM 996 C ASP A 62 -9.427 8.751 9.502 1.00 1.06 C ATOM 997 O ASP A 62 -8.578 7.994 10.021 1.00 1.65 O ATOM 998 CB ASP A 62 -10.789 6.947 8.458 1.00 1.20 C ATOM 999 CG ASP A 62 -11.927 7.036 9.452 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -12.906 7.764 9.183 1.00 1.72 O ATOM 1001 OD2 ASP A 62 -11.849 6.376 10.510 1.00 2.41 O ATOM 1002 OXT ASP A 62 -9.727 9.861 9.979 1.00 1.83 O ATOM 0 H ASP A 62 -8.547 7.419 7.175 1.00 0.47 H new ATOM 0 HA ASP A 62 -10.886 9.030 7.964 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.166 6.564 7.510 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -10.048 6.234 8.819 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 4.759 -10.030 3.141 1.00 0.52 C HETATM 1009 O ACE B 0 5.098 -9.211 2.283 1.00 1.02 O HETATM 1010 CH3 ACE B 0 4.278 -11.399 2.750 1.00 0.57 C HETATM 0 H1 ACE B 0 4.930 -12.153 3.190 1.00 0.57 H new HETATM 0 H2 ACE B 0 3.260 -11.544 3.112 1.00 0.57 H new HETATM 0 H3 ACE B 0 4.294 -11.494 1.664 1.00 0.57 H new ATOM 1014 N ALA B 1 4.787 -9.768 4.442 1.00 0.54 N ATOM 1015 CA ALA B 1 5.232 -8.482 4.958 1.00 0.46 C ATOM 1016 C ALA B 1 6.752 -8.359 4.873 1.00 0.42 C ATOM 1017 O ALA B 1 7.483 -9.149 5.477 1.00 0.44 O ATOM 1018 CB ALA B 1 4.761 -8.293 6.395 1.00 0.60 C ATOM 0 H ALA B 1 4.505 -10.434 5.161 1.00 0.54 H new ATOM 0 HA ALA B 1 4.792 -7.697 4.342 1.00 0.46 H new ATOM 0 HB1 ALA B 1 5.102 -7.326 6.766 1.00 0.60 H new ATOM 0 HB2 ALA B 1 3.672 -8.331 6.429 1.00 0.60 H new ATOM 0 HB3 ALA B 1 5.171 -9.086 7.020 1.00 0.60 H new ATOM 1024 N PRO B 2 7.241 -7.380 4.100 1.00 0.45 N ATOM 1025 CA PRO B 2 8.676 -7.136 3.930 1.00 0.49 C ATOM 1026 C PRO B 2 9.327 -6.636 5.217 1.00 0.52 C ATOM 1027 O PRO B 2 8.840 -5.695 5.849 1.00 0.56 O ATOM 1028 CB PRO B 2 8.739 -6.054 2.844 1.00 0.54 C ATOM 1029 CG PRO B 2 7.384 -6.046 2.220 1.00 0.54 C ATOM 1030 CD PRO B 2 6.436 -6.442 3.309 1.00 0.50 C ATOM 0 HA PRO B 2 9.214 -8.047 3.666 1.00 0.49 H new ATOM 0 HB2 PRO B 2 8.981 -5.081 3.271 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.510 -6.280 2.108 1.00 0.54 H new ATOM 0 HG2 PRO B 2 7.139 -5.059 1.827 1.00 0.54 H new ATOM 0 HG3 PRO B 2 7.334 -6.743 1.384 1.00 0.54 H new ATOM 0 HD2 PRO B 2 6.114 -5.584 3.900 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.536 -6.912 2.913 1.00 0.50 H new ATOM 1038 N SER B 3 10.429 -7.262 5.595 1.00 0.58 N ATOM 1039 CA SER B 3 11.140 -6.897 6.812 1.00 0.65 C ATOM 1040 C SER B 3 12.354 -6.017 6.508 1.00 0.60 C ATOM 1041 O SER B 3 13.461 -6.274 6.985 1.00 0.80 O ATOM 1042 CB SER B 3 11.575 -8.164 7.552 1.00 0.81 C ATOM 1043 OG SER B 3 10.569 -9.163 7.471 1.00 0.95 O ATOM 0 H SER B 3 10.854 -8.030 5.074 1.00 0.58 H new ATOM 0 HA SER B 3 10.464 -6.320 7.444 1.00 0.65 H new ATOM 0 HB2 SER B 3 12.504 -8.541 7.124 1.00 0.81 H new ATOM 0 HB3 SER B 3 11.778 -7.929 8.597 1.00 0.81 H new ATOM 0 HG SER B 3 10.866 -9.966 7.948 1.00 0.95 H new ATOM 1049 N TYR B 4 12.140 -4.975 5.716 1.00 0.49 N ATOM 1050 CA TYR B 4 13.208 -4.052 5.360 1.00 0.47 C ATOM 1051 C TYR B 4 12.634 -2.666 5.109 1.00 0.40 C ATOM 1052 O TYR B 4 11.415 -2.500 5.014 1.00 0.41 O ATOM 1053 CB TYR B 4 13.989 -4.548 4.133 1.00 0.51 C ATOM 1054 CG TYR B 4 13.152 -4.747 2.883 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.913 -3.695 2.007 1.00 0.48 C ATOM 1056 CD2 TYR B 4 12.608 -5.989 2.580 1.00 0.59 C ATOM 1057 CE1 TYR B 4 12.157 -3.874 0.866 1.00 0.52 C ATOM 1058 CE2 TYR B 4 11.852 -6.175 1.439 1.00 0.63 C ATOM 1059 CZ TYR B 4 11.628 -5.115 0.587 1.00 0.59 C ATOM 1060 OH TYR B 4 10.870 -5.298 -0.546 1.00 0.67 O ATOM 0 H TYR B 4 11.234 -4.748 5.307 1.00 0.49 H new ATOM 0 HA TYR B 4 13.907 -3.999 6.194 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.782 -3.834 3.912 1.00 0.51 H new ATOM 0 HB3 TYR B 4 14.471 -5.493 4.384 1.00 0.51 H new ATOM 0 HD1 TYR B 4 13.326 -2.721 2.223 1.00 0.48 H new ATOM 0 HD2 TYR B 4 12.779 -6.821 3.247 1.00 0.59 H new ATOM 0 HE1 TYR B 4 11.981 -3.046 0.196 1.00 0.52 H new ATOM 0 HE2 TYR B 4 11.438 -7.147 1.215 1.00 0.63 H new ATOM 0 HH TYR B 4 10.574 -6.231 -0.594 1.00 0.67 H new ATOM 1070 N SER B 5 13.504 -1.678 5.007 1.00 0.45 N ATOM 1071 CA SER B 5 13.080 -0.309 4.777 1.00 0.46 C ATOM 1072 C SER B 5 12.664 -0.100 3.320 1.00 0.33 C ATOM 1073 O SER B 5 13.354 -0.536 2.395 1.00 0.41 O ATOM 1074 CB SER B 5 14.205 0.647 5.163 1.00 0.67 C ATOM 1075 OG SER B 5 14.644 0.391 6.489 1.00 0.90 O ATOM 0 H SER B 5 14.514 -1.799 5.080 1.00 0.45 H new ATOM 0 HA SER B 5 12.209 -0.102 5.399 1.00 0.46 H new ATOM 0 HB2 SER B 5 15.039 0.535 4.470 1.00 0.67 H new ATOM 0 HB3 SER B 5 13.859 1.677 5.081 1.00 0.67 H new ATOM 0 HG SER B 5 15.367 1.011 6.720 1.00 0.90 H new ATOM 1081 N PRO B 6 11.513 0.556 3.108 1.00 0.27 N ATOM 1082 CA PRO B 6 10.981 0.826 1.768 1.00 0.25 C ATOM 1083 C PRO B 6 11.771 1.908 1.035 1.00 0.23 C ATOM 1084 O PRO B 6 12.546 2.642 1.654 1.00 0.29 O ATOM 1085 CB PRO B 6 9.553 1.303 2.050 1.00 0.38 C ATOM 1086 CG PRO B 6 9.611 1.887 3.419 1.00 0.50 C ATOM 1087 CD PRO B 6 10.634 1.084 4.169 1.00 0.44 C ATOM 0 HA PRO B 6 11.036 -0.050 1.121 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.231 2.043 1.317 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.843 0.477 2.002 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.892 2.940 3.382 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.638 1.833 3.908 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.187 1.702 4.877 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.171 0.280 4.742 1.00 0.44 H new ATOM 1095 N PRO B 7 11.592 2.007 -0.297 1.00 0.31 N ATOM 1096 CA PRO B 7 12.278 3.010 -1.120 1.00 0.38 C ATOM 1097 C PRO B 7 11.980 4.431 -0.654 1.00 0.30 C ATOM 1098 O PRO B 7 10.840 4.741 -0.295 1.00 0.32 O ATOM 1099 CB PRO B 7 11.713 2.781 -2.529 1.00 0.54 C ATOM 1100 CG PRO B 7 10.473 1.975 -2.334 1.00 0.61 C ATOM 1101 CD PRO B 7 10.714 1.147 -1.108 1.00 0.47 C ATOM 0 HA PRO B 7 13.362 2.906 -1.066 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.492 3.728 -3.022 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.430 2.253 -3.158 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.603 2.620 -2.206 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.277 1.343 -3.200 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.784 0.915 -0.588 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.190 0.197 -1.350 1.00 0.47 H new ATOM 1109 N PRO B 8 13.002 5.303 -0.647 1.00 0.36 N ATOM 1110 CA PRO B 8 12.872 6.700 -0.213 1.00 0.40 C ATOM 1111 C PRO B 8 11.706 7.421 -0.888 1.00 0.37 C ATOM 1112 O PRO B 8 11.695 7.606 -2.108 1.00 0.43 O ATOM 1113 CB PRO B 8 14.208 7.342 -0.621 1.00 0.56 C ATOM 1114 CG PRO B 8 14.883 6.342 -1.501 1.00 0.67 C ATOM 1115 CD PRO B 8 14.373 5.001 -1.071 1.00 0.53 C ATOM 0 HA PRO B 8 12.665 6.766 0.855 1.00 0.40 H new ATOM 0 HB2 PRO B 8 14.046 8.282 -1.149 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.817 7.568 0.254 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.654 6.528 -2.550 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.966 6.399 -1.396 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.395 4.278 -1.886 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.966 4.583 -0.258 1.00 0.53 H new ATOM 1123 N PRO B 9 10.704 7.822 -0.094 1.00 0.45 N ATOM 1124 CA PRO B 9 9.522 8.524 -0.596 1.00 0.57 C ATOM 1125 C PRO B 9 9.849 9.916 -1.129 1.00 0.65 C ATOM 1126 O PRO B 9 10.507 10.714 -0.454 1.00 0.72 O ATOM 1127 CB PRO B 9 8.613 8.625 0.632 1.00 0.74 C ATOM 1128 CG PRO B 9 9.529 8.507 1.801 1.00 0.76 C ATOM 1129 CD PRO B 9 10.644 7.605 1.363 1.00 0.57 C ATOM 0 HA PRO B 9 9.070 7.998 -1.436 1.00 0.57 H new ATOM 0 HB2 PRO B 9 8.074 9.572 0.647 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.865 7.832 0.635 1.00 0.74 H new ATOM 0 HG2 PRO B 9 9.911 9.484 2.098 1.00 0.76 H new ATOM 0 HG3 PRO B 9 9.008 8.093 2.664 1.00 0.76 H new ATOM 0 HD2 PRO B 9 11.585 7.865 1.847 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.437 6.563 1.606 1.00 0.57 H new ATOM 1137 N PRO B 10 9.401 10.222 -2.354 1.00 0.79 N ATOM 1138 CA PRO B 10 9.629 11.513 -2.991 1.00 0.99 C ATOM 1139 C PRO B 10 8.584 12.548 -2.575 1.00 1.14 C ATOM 1140 O PRO B 10 8.666 13.056 -1.435 1.00 1.49 O ATOM 1141 CB PRO B 10 9.515 11.201 -4.491 1.00 1.20 C ATOM 1142 CG PRO B 10 9.103 9.762 -4.597 1.00 1.21 C ATOM 1143 CD PRO B 10 8.648 9.331 -3.233 1.00 0.89 C ATOM 1144 OXT PRO B 10 7.685 12.849 -3.388 1.00 1.75 O ATOM 0 HA PRO B 10 10.589 11.945 -2.710 1.00 0.99 H new ATOM 0 HB2 PRO B 10 8.781 11.851 -4.968 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.466 11.370 -4.996 1.00 1.20 H new ATOM 0 HG2 PRO B 10 8.301 9.644 -5.326 1.00 1.21 H new ATOM 0 HG3 PRO B 10 9.936 9.147 -4.937 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.572 9.451 -3.107 1.00 0.89 H new ATOM 0 HD3 PRO B 10 8.877 8.283 -3.041 1.00 0.89 H new TER 1152 PRO B 10