USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 420 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 16 GLN :FLIP amide:sc= -0.119 F(o=-3.2!,f=0.95) USER MOD Set 1.2: A 24 THR OG1 : rot 69:sc= 1.07 USER MOD Single : A 1 MET CE :methyl -164:sc= -0.064 (180deg=-0.436) USER MOD Single : A 1 MET N :NH3+ 177:sc= -0.225 (180deg=-0.23) USER MOD Single : A 4 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 6 LYS NZ :NH3+ -115:sc= -0.043 (180deg=-1.21!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -159:sc= 1.17 USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0304) USER MOD Single : A 19 SER OG : rot -78:sc= 1.2 USER MOD Single : A 25 MET CE :methyl 147:sc= -0.135 (180deg=-1.13) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.103 (180deg=-0.456) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 118:sc= 1.26 USER MOD Single : A 35 ASN :FLIP amide:sc= -2.66! F(o=-4.2,f=-2.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.133 K(o=0.13,f=-2) USER MOD Single : A 39 LYS NZ :NH3+ 146:sc= 1.17 (180deg=0.711) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.36! C(o=-1.4!,f=-7.6!) USER MOD Single : A 50 GLN : amide:sc= 0.02 K(o=0.02,f=-3.3!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -128:sc= 0.722 (180deg=-0.246) USER MOD Single : A 60 LYS NZ :NH3+ -159:sc= 2.22 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.647 -2.311 -7.899 1.00 5.28 N ATOM 2 CA MET A 1 -10.570 -2.707 -9.328 1.00 5.50 C ATOM 3 C MET A 1 -10.222 -4.183 -9.463 1.00 5.05 C ATOM 4 O MET A 1 -10.214 -4.733 -10.564 1.00 5.82 O ATOM 5 CB MET A 1 -9.511 -1.872 -10.051 1.00 5.68 C ATOM 6 CG MET A 1 -8.083 -2.208 -9.640 1.00 5.70 C ATOM 7 SD MET A 1 -6.866 -1.100 -10.381 1.00 6.67 S ATOM 8 CE MET A 1 -7.096 -1.454 -12.121 1.00 7.40 C ATOM 0 H1 MET A 1 -10.835 -1.290 -7.831 1.00 5.28 H new ATOM 0 H2 MET A 1 -11.415 -2.836 -7.434 1.00 5.28 H new ATOM 0 H3 MET A 1 -9.745 -2.529 -7.429 1.00 5.28 H new ATOM 0 HA MET A 1 -11.547 -2.530 -9.779 1.00 5.50 H new ATOM 0 HB2 MET A 1 -9.615 -2.020 -11.126 1.00 5.68 H new ATOM 0 HB3 MET A 1 -9.697 -0.816 -9.855 1.00 5.68 H new ATOM 0 HG2 MET A 1 -8.000 -2.158 -8.554 1.00 5.70 H new ATOM 0 HG3 MET A 1 -7.858 -3.234 -9.930 1.00 5.70 H new ATOM 0 HE1 MET A 1 -6.244 -1.075 -12.685 1.00 7.40 H new ATOM 0 HE2 MET A 1 -7.176 -2.531 -12.266 1.00 7.40 H new ATOM 0 HE3 MET A 1 -8.008 -0.972 -12.473 1.00 7.40 H new ATOM 18 N ASP A 2 -9.934 -4.820 -8.337 1.00 4.11 N ATOM 19 CA ASP A 2 -9.469 -6.201 -8.335 1.00 4.14 C ATOM 20 C ASP A 2 -10.094 -6.978 -7.190 1.00 3.60 C ATOM 21 O ASP A 2 -9.690 -8.103 -6.895 1.00 4.11 O ATOM 22 CB ASP A 2 -7.945 -6.226 -8.199 1.00 4.65 C ATOM 23 CG ASP A 2 -7.463 -5.518 -6.946 1.00 4.95 C ATOM 24 OD1 ASP A 2 -7.651 -6.050 -5.835 1.00 5.34 O ATOM 25 OD2 ASP A 2 -6.899 -4.412 -7.074 1.00 5.15 O ATOM 0 H ASP A 2 -10.014 -4.402 -7.410 1.00 4.11 H new ATOM 0 HA ASP A 2 -9.765 -6.669 -9.274 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -7.602 -7.260 -8.183 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -7.497 -5.755 -9.074 1.00 4.65 H new ATOM 29 N GLU A 3 -11.107 -6.395 -6.575 1.00 3.12 N ATOM 30 CA GLU A 3 -11.659 -6.943 -5.349 1.00 3.24 C ATOM 31 C GLU A 3 -13.073 -6.388 -5.152 1.00 4.03 C ATOM 32 O GLU A 3 -13.521 -5.558 -5.938 1.00 4.38 O ATOM 33 CB GLU A 3 -10.726 -6.582 -4.175 1.00 2.84 C ATOM 34 CG GLU A 3 -10.636 -7.637 -3.080 1.00 2.76 C ATOM 35 CD GLU A 3 -11.787 -7.573 -2.105 1.00 3.28 C ATOM 36 OE1 GLU A 3 -11.782 -6.688 -1.228 1.00 3.70 O ATOM 37 OE2 GLU A 3 -12.679 -8.434 -2.190 1.00 3.72 O ATOM 0 H GLU A 3 -11.563 -5.544 -6.903 1.00 3.12 H new ATOM 0 HA GLU A 3 -11.728 -8.030 -5.400 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -9.725 -6.400 -4.568 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -11.069 -5.647 -3.732 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -10.609 -8.626 -3.537 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -9.699 -7.511 -2.537 1.00 2.76 H new ATOM 42 N THR A 4 -13.762 -6.820 -4.105 1.00 4.66 N ATOM 43 CA THR A 4 -15.163 -6.453 -3.893 1.00 5.58 C ATOM 44 C THR A 4 -15.315 -5.078 -3.232 1.00 5.33 C ATOM 45 O THR A 4 -16.237 -4.855 -2.443 1.00 6.06 O ATOM 46 CB THR A 4 -15.874 -7.511 -3.022 1.00 6.42 C ATOM 47 OG1 THR A 4 -15.161 -8.758 -3.090 1.00 6.48 O ATOM 48 CG2 THR A 4 -17.299 -7.723 -3.504 1.00 7.49 C ATOM 0 H THR A 4 -13.375 -7.428 -3.384 1.00 4.66 H new ATOM 0 HA THR A 4 -15.624 -6.408 -4.880 1.00 5.58 H new ATOM 0 HB THR A 4 -15.894 -7.155 -1.992 1.00 6.42 H new ATOM 0 HG1 THR A 4 -14.417 -8.745 -2.452 1.00 6.48 H new ATOM 0 HG21 THR A 4 -17.787 -8.472 -2.880 1.00 7.49 H new ATOM 0 HG22 THR A 4 -17.848 -6.784 -3.440 1.00 7.49 H new ATOM 0 HG23 THR A 4 -17.286 -8.066 -4.539 1.00 7.49 H new ATOM 56 N GLY A 5 -14.419 -4.155 -3.563 1.00 4.43 N ATOM 57 CA GLY A 5 -14.541 -2.791 -3.062 1.00 4.21 C ATOM 58 C GLY A 5 -13.979 -2.611 -1.664 1.00 3.11 C ATOM 59 O GLY A 5 -14.163 -3.467 -0.797 1.00 3.19 O ATOM 0 H GLY A 5 -13.613 -4.321 -4.166 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -14.025 -2.114 -3.743 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -15.593 -2.504 -3.063 1.00 4.21 H new ATOM 63 N LYS A 6 -13.269 -1.504 -1.460 1.00 2.42 N ATOM 64 CA LYS A 6 -12.758 -1.130 -0.147 1.00 1.61 C ATOM 65 C LYS A 6 -12.191 0.286 -0.202 1.00 1.49 C ATOM 66 O LYS A 6 -12.452 1.022 -1.156 1.00 2.26 O ATOM 67 CB LYS A 6 -11.699 -2.132 0.365 1.00 0.85 C ATOM 68 CG LYS A 6 -10.287 -1.958 -0.193 1.00 1.00 C ATOM 69 CD LYS A 6 -10.212 -2.222 -1.686 1.00 1.21 C ATOM 70 CE LYS A 6 -10.740 -3.608 -2.031 1.00 1.55 C ATOM 71 NZ LYS A 6 -10.092 -4.687 -1.230 1.00 2.48 N ATOM 0 H LYS A 6 -13.033 -0.843 -2.200 1.00 2.42 H new ATOM 0 HA LYS A 6 -13.585 -1.157 0.562 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -11.651 -2.056 1.451 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.039 -3.141 0.131 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -9.942 -0.944 0.011 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -9.609 -2.635 0.326 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.789 -1.467 -2.220 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.179 -2.130 -2.022 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -11.817 -3.634 -1.864 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.577 -3.801 -3.091 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -9.544 -5.306 -1.861 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -9.457 -4.262 -0.524 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -10.823 -5.246 -0.746 1.00 2.48 H new ATOM 81 N GLU A 7 -11.414 0.653 0.810 1.00 0.78 N ATOM 82 CA GLU A 7 -10.891 2.012 0.942 1.00 0.62 C ATOM 83 C GLU A 7 -10.085 2.452 -0.284 1.00 0.44 C ATOM 84 O GLU A 7 -10.296 3.554 -0.795 1.00 0.47 O ATOM 85 CB GLU A 7 -10.006 2.147 2.188 1.00 0.63 C ATOM 86 CG GLU A 7 -10.722 1.898 3.517 1.00 0.76 C ATOM 87 CD GLU A 7 -10.678 0.445 3.945 1.00 1.63 C ATOM 88 OE1 GLU A 7 -11.319 -0.402 3.292 1.00 2.15 O ATOM 89 OE2 GLU A 7 -9.982 0.142 4.937 1.00 2.48 O ATOM 0 H GLU A 7 -11.129 0.023 1.560 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.763 2.660 1.034 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.175 1.447 2.103 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.578 3.149 2.205 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -10.265 2.514 4.291 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.761 2.215 3.429 1.00 0.76 H new ATOM 94 N LEU A 8 -9.181 1.582 -0.753 1.00 0.38 N ATOM 95 CA LEU A 8 -8.180 1.947 -1.770 1.00 0.31 C ATOM 96 C LEU A 8 -7.205 3.007 -1.243 1.00 0.29 C ATOM 97 O LEU A 8 -7.580 3.910 -0.489 1.00 0.42 O ATOM 98 CB LEU A 8 -8.839 2.440 -3.067 1.00 0.33 C ATOM 99 CG LEU A 8 -9.535 1.367 -3.910 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.270 2.008 -5.075 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.530 0.348 -4.430 1.00 0.65 C ATOM 0 H LEU A 8 -9.121 0.612 -0.443 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.619 1.040 -1.995 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.571 3.206 -2.812 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.076 2.919 -3.681 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.254 0.850 -3.274 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -10.760 1.234 -5.666 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.019 2.703 -4.695 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.559 2.547 -5.701 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.049 -0.403 -5.026 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -7.788 0.852 -5.049 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.033 -0.135 -3.589 1.00 0.65 H new ATOM 112 N VAL A 9 -5.944 2.889 -1.631 1.00 0.16 N ATOM 113 CA VAL A 9 -4.935 3.851 -1.217 1.00 0.14 C ATOM 114 C VAL A 9 -4.119 4.341 -2.398 1.00 0.12 C ATOM 115 O VAL A 9 -3.899 3.617 -3.368 1.00 0.15 O ATOM 116 CB VAL A 9 -3.978 3.290 -0.141 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.632 3.302 1.230 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.513 1.887 -0.504 1.00 0.15 C ATOM 0 H VAL A 9 -5.596 2.140 -2.229 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.486 4.684 -0.781 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.102 3.938 -0.103 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.937 2.902 1.968 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.897 4.325 1.498 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.532 2.688 1.209 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.841 1.515 0.269 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.376 1.226 -0.583 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.988 1.913 -1.459 1.00 0.15 H new ATOM 128 N LEU A 10 -3.687 5.581 -2.307 1.00 0.11 N ATOM 129 CA LEU A 10 -2.887 6.199 -3.340 1.00 0.10 C ATOM 130 C LEU A 10 -1.439 6.332 -2.876 1.00 0.08 C ATOM 131 O LEU A 10 -1.172 6.889 -1.810 1.00 0.10 O ATOM 132 CB LEU A 10 -3.484 7.569 -3.688 1.00 0.12 C ATOM 133 CG LEU A 10 -2.503 8.600 -4.243 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.166 8.293 -5.693 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.063 10.005 -4.104 1.00 0.17 C ATOM 0 H LEU A 10 -3.882 6.189 -1.512 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.894 5.575 -4.234 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.280 7.423 -4.418 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.946 7.981 -2.791 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.583 8.544 -3.661 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.466 9.039 -6.070 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.713 7.304 -5.760 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.077 8.316 -6.291 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.348 10.723 -4.506 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.000 10.079 -4.655 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.243 10.222 -3.051 1.00 0.17 H new ATOM 146 N ALA A 11 -0.515 5.799 -3.664 1.00 0.07 N ATOM 147 CA ALA A 11 0.903 5.887 -3.352 1.00 0.08 C ATOM 148 C ALA A 11 1.422 7.297 -3.619 1.00 0.08 C ATOM 149 O ALA A 11 1.418 7.762 -4.759 1.00 0.10 O ATOM 150 CB ALA A 11 1.683 4.866 -4.170 1.00 0.10 C ATOM 0 H ALA A 11 -0.725 5.299 -4.528 1.00 0.07 H new ATOM 0 HA ALA A 11 1.043 5.666 -2.294 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.743 4.940 -3.929 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.327 3.863 -3.935 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.538 5.063 -5.232 1.00 0.10 H new ATOM 156 N LEU A 12 1.857 7.979 -2.568 1.00 0.11 N ATOM 157 CA LEU A 12 2.340 9.351 -2.697 1.00 0.11 C ATOM 158 C LEU A 12 3.795 9.368 -3.120 1.00 0.11 C ATOM 159 O LEU A 12 4.199 10.172 -3.960 1.00 0.11 O ATOM 160 CB LEU A 12 2.216 10.096 -1.369 1.00 0.15 C ATOM 161 CG LEU A 12 0.838 10.042 -0.709 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.900 10.653 0.681 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.194 10.762 -1.568 1.00 0.15 C ATOM 0 H LEU A 12 1.886 7.608 -1.618 1.00 0.11 H new ATOM 0 HA LEU A 12 1.729 9.843 -3.454 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.949 9.687 -0.673 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.480 11.141 -1.533 1.00 0.15 H new ATOM 0 HG LEU A 12 0.535 8.999 -0.616 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.087 10.609 1.142 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.611 10.096 1.292 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.221 11.692 0.608 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.169 10.713 -1.083 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.099 11.805 -1.691 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.251 10.284 -2.546 1.00 0.15 H new ATOM 174 N TYR A 13 4.576 8.482 -2.530 1.00 0.14 N ATOM 175 CA TYR A 13 6.003 8.445 -2.779 1.00 0.13 C ATOM 176 C TYR A 13 6.358 7.104 -3.394 1.00 0.15 C ATOM 177 O TYR A 13 5.646 6.118 -3.187 1.00 0.21 O ATOM 178 CB TYR A 13 6.786 8.644 -1.470 1.00 0.15 C ATOM 179 CG TYR A 13 6.190 9.674 -0.522 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.806 10.922 -0.993 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.994 9.403 0.829 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.248 11.866 -0.155 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.433 10.341 1.674 1.00 0.25 C ATOM 184 CZ TYR A 13 5.132 11.544 1.246 1.00 0.24 C ATOM 185 OH TYR A 13 4.506 12.511 2.009 1.00 0.28 O ATOM 0 H TYR A 13 4.243 7.776 -1.873 1.00 0.14 H new ATOM 0 HA TYR A 13 6.270 9.251 -3.462 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.849 7.687 -0.952 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.805 8.942 -1.714 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.947 11.159 -2.037 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.286 8.441 1.224 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.908 12.817 -0.537 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.239 10.080 2.704 1.00 0.25 H new ATOM 0 HH TYR A 13 4.467 12.216 2.943 1.00 0.28 H new ATOM 194 N ASP A 14 7.435 7.060 -4.159 1.00 0.15 N ATOM 195 CA ASP A 14 7.873 5.819 -4.761 1.00 0.17 C ATOM 196 C ASP A 14 8.608 4.993 -3.723 1.00 0.15 C ATOM 197 O ASP A 14 9.501 5.485 -3.031 1.00 0.27 O ATOM 198 CB ASP A 14 8.758 6.085 -5.977 1.00 0.24 C ATOM 199 CG ASP A 14 9.949 6.958 -5.656 1.00 0.78 C ATOM 200 OD1 ASP A 14 9.765 8.186 -5.532 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.070 6.425 -5.532 1.00 1.47 O ATOM 0 H ASP A 14 8.019 7.868 -4.376 1.00 0.15 H new ATOM 0 HA ASP A 14 7.003 5.262 -5.109 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.108 5.135 -6.380 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.163 6.562 -6.756 1.00 0.24 H new ATOM 205 N TYR A 15 8.219 3.744 -3.597 1.00 0.10 N ATOM 206 CA TYR A 15 8.716 2.916 -2.521 1.00 0.10 C ATOM 207 C TYR A 15 9.348 1.645 -3.052 1.00 0.11 C ATOM 208 O TYR A 15 8.796 0.981 -3.932 1.00 0.18 O ATOM 209 CB TYR A 15 7.577 2.574 -1.563 1.00 0.10 C ATOM 210 CG TYR A 15 8.044 1.904 -0.295 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.789 2.609 0.637 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.744 0.576 -0.029 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.222 2.014 1.800 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.175 -0.030 1.133 1.00 0.17 C ATOM 215 CZ TYR A 15 8.919 0.693 2.044 1.00 0.19 C ATOM 216 OH TYR A 15 9.347 0.104 3.210 1.00 0.22 O ATOM 0 H TYR A 15 7.562 3.280 -4.224 1.00 0.10 H new ATOM 0 HA TYR A 15 9.484 3.476 -1.987 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.041 3.488 -1.307 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.868 1.920 -2.071 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.034 3.644 0.447 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.165 0.008 -0.742 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.797 2.580 2.518 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.932 -1.064 1.329 1.00 0.17 H new ATOM 0 HH TYR A 15 9.359 -0.870 3.100 1.00 0.22 H new ATOM 225 N GLN A 16 10.512 1.324 -2.520 1.00 0.17 N ATOM 226 CA GLN A 16 11.187 0.088 -2.852 1.00 0.19 C ATOM 227 C GLN A 16 11.237 -0.843 -1.649 1.00 0.19 C ATOM 228 O GLN A 16 11.780 -0.496 -0.601 1.00 0.24 O ATOM 229 CB GLN A 16 12.599 0.367 -3.367 1.00 0.25 C ATOM 230 CG GLN A 16 12.733 0.231 -4.873 1.00 0.78 C ATOM 231 CD GLN A 16 12.784 -1.219 -5.337 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.180 -2.127 -4.580 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 13.382 -1.524 -6.366 1.00 0.45 N flip ATOM 0 H GLN A 16 11.012 1.909 -1.851 1.00 0.17 H new ATOM 0 HA GLN A 16 10.620 -0.404 -3.642 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.891 1.375 -3.074 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.295 -0.319 -2.885 1.00 0.25 H new ATOM 0 HG2 GLN A 16 11.892 0.731 -5.354 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.638 0.743 -5.200 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.836 -0.802 -6.925 1.00 0.45 H new ATOM 0 HE22 GLN A 16 13.425 -2.499 -6.661 1.00 0.45 H new ATOM 240 N GLU A 17 10.640 -2.018 -1.817 1.00 0.19 N ATOM 241 CA GLU A 17 10.652 -3.052 -0.789 1.00 0.21 C ATOM 242 C GLU A 17 12.081 -3.483 -0.469 1.00 0.29 C ATOM 243 O GLU A 17 12.932 -3.563 -1.358 1.00 0.33 O ATOM 244 CB GLU A 17 9.828 -4.260 -1.260 1.00 0.20 C ATOM 245 CG GLU A 17 10.445 -5.010 -2.429 1.00 0.24 C ATOM 246 CD GLU A 17 9.468 -5.937 -3.123 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.573 -5.444 -3.832 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.583 -7.172 -2.948 1.00 0.48 O ATOM 0 H GLU A 17 10.137 -2.279 -2.665 1.00 0.19 H new ATOM 0 HA GLU A 17 10.208 -2.645 0.120 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.702 -4.949 -0.425 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.833 -3.919 -1.545 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.830 -4.291 -3.152 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.296 -5.590 -2.072 1.00 0.24 H new ATOM 253 N LYS A 18 12.354 -3.729 0.804 1.00 0.35 N ATOM 254 CA LYS A 18 13.657 -4.223 1.218 1.00 0.46 C ATOM 255 C LYS A 18 13.522 -5.599 1.866 1.00 0.44 C ATOM 256 O LYS A 18 14.452 -6.095 2.508 1.00 0.57 O ATOM 257 CB LYS A 18 14.316 -3.233 2.190 1.00 0.58 C ATOM 258 CG LYS A 18 14.624 -1.859 1.585 1.00 1.30 C ATOM 259 CD LYS A 18 15.062 -0.861 2.644 1.00 1.26 C ATOM 260 CE LYS A 18 15.238 0.529 2.053 1.00 2.20 C ATOM 261 NZ LYS A 18 16.356 0.589 1.072 1.00 3.04 N ATOM 0 H LYS A 18 11.690 -3.594 1.567 1.00 0.35 H new ATOM 0 HA LYS A 18 14.291 -4.318 0.337 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.661 -3.098 3.051 1.00 0.58 H new ATOM 0 HB3 LYS A 18 15.244 -3.669 2.560 1.00 0.58 H new ATOM 0 HG2 LYS A 18 15.408 -1.960 0.834 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.739 -1.481 1.073 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.322 -0.828 3.444 1.00 1.26 H new ATOM 0 HD3 LYS A 18 16.000 -1.190 3.091 1.00 1.26 H new ATOM 0 HE2 LYS A 18 14.312 0.833 1.564 1.00 2.20 H new ATOM 0 HE3 LYS A 18 15.424 1.242 2.856 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 16.492 1.572 0.760 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 17.229 0.244 1.519 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 16.129 -0.007 0.250 1.00 3.04 H new ATOM 271 N SER A 19 12.362 -6.218 1.673 1.00 0.39 N ATOM 272 CA SER A 19 12.077 -7.537 2.214 1.00 0.40 C ATOM 273 C SER A 19 10.808 -8.084 1.557 1.00 0.36 C ATOM 274 O SER A 19 9.952 -7.306 1.137 1.00 0.29 O ATOM 275 CB SER A 19 11.906 -7.455 3.738 1.00 0.42 C ATOM 276 OG SER A 19 10.790 -6.656 4.089 1.00 0.85 O ATOM 0 H SER A 19 11.594 -5.816 1.136 1.00 0.39 H new ATOM 0 HA SER A 19 12.908 -8.210 2.001 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.781 -8.458 4.146 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.809 -7.039 4.185 1.00 0.42 H new ATOM 0 HG SER A 19 11.026 -5.709 4.005 1.00 0.85 H new ATOM 281 N PRO A 20 10.674 -9.421 1.436 1.00 0.45 N ATOM 282 CA PRO A 20 9.489 -10.050 0.824 1.00 0.48 C ATOM 283 C PRO A 20 8.173 -9.680 1.519 1.00 0.42 C ATOM 284 O PRO A 20 7.092 -9.878 0.964 1.00 0.66 O ATOM 285 CB PRO A 20 9.759 -11.556 0.956 1.00 0.62 C ATOM 286 CG PRO A 20 10.855 -11.677 1.959 1.00 0.63 C ATOM 287 CD PRO A 20 11.673 -10.426 1.832 1.00 0.56 C ATOM 0 HA PRO A 20 9.358 -9.713 -0.204 1.00 0.48 H new ATOM 0 HB2 PRO A 20 8.866 -12.088 1.284 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.053 -11.987 -0.001 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.452 -11.779 2.967 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.463 -12.561 1.768 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.160 -10.164 2.772 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.459 -10.531 1.084 1.00 0.56 H new ATOM 292 N ALA A 21 8.266 -9.139 2.726 1.00 0.28 N ATOM 293 CA ALA A 21 7.083 -8.714 3.464 1.00 0.24 C ATOM 294 C ALA A 21 6.634 -7.325 3.010 1.00 0.20 C ATOM 295 O ALA A 21 5.553 -6.862 3.363 1.00 0.28 O ATOM 296 CB ALA A 21 7.350 -8.732 4.963 1.00 0.27 C ATOM 0 H ALA A 21 9.147 -8.984 3.215 1.00 0.28 H new ATOM 0 HA ALA A 21 6.277 -9.417 3.253 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.455 -8.412 5.496 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.615 -9.743 5.273 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.172 -8.055 5.194 1.00 0.27 H new ATOM 302 N GLU A 22 7.477 -6.673 2.222 1.00 0.13 N ATOM 303 CA GLU A 22 7.170 -5.364 1.656 1.00 0.13 C ATOM 304 C GLU A 22 6.798 -5.503 0.189 1.00 0.16 C ATOM 305 O GLU A 22 6.974 -6.568 -0.405 1.00 0.26 O ATOM 306 CB GLU A 22 8.383 -4.442 1.771 1.00 0.15 C ATOM 307 CG GLU A 22 8.712 -4.019 3.181 1.00 0.19 C ATOM 308 CD GLU A 22 10.095 -3.405 3.283 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.269 -2.252 2.840 1.00 0.29 O ATOM 310 OE2 GLU A 22 11.004 -4.056 3.824 1.00 0.47 O ATOM 0 H GLU A 22 8.393 -7.035 1.956 1.00 0.13 H new ATOM 0 HA GLU A 22 6.333 -4.939 2.209 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.250 -4.947 1.344 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.205 -3.551 1.169 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.970 -3.299 3.526 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.649 -4.883 3.842 1.00 0.19 H new ATOM 315 N VAL A 23 6.284 -4.430 -0.399 1.00 0.15 N ATOM 316 CA VAL A 23 6.050 -4.408 -1.839 1.00 0.20 C ATOM 317 C VAL A 23 6.580 -3.120 -2.456 1.00 0.16 C ATOM 318 O VAL A 23 6.591 -2.062 -1.823 1.00 0.19 O ATOM 319 CB VAL A 23 4.558 -4.576 -2.233 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.925 -5.742 -1.513 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.764 -3.310 -1.987 1.00 0.96 C ATOM 0 H VAL A 23 6.024 -3.574 0.090 1.00 0.15 H new ATOM 0 HA VAL A 23 6.590 -5.270 -2.231 1.00 0.20 H new ATOM 0 HB VAL A 23 4.537 -4.782 -3.303 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.881 -5.831 -1.812 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.455 -6.659 -1.769 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.982 -5.579 -0.437 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.725 -3.470 -2.276 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.811 -3.051 -0.929 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.184 -2.496 -2.579 1.00 0.96 H new ATOM 331 N THR A 24 7.057 -3.238 -3.678 1.00 0.17 N ATOM 332 CA THR A 24 7.472 -2.094 -4.465 1.00 0.16 C ATOM 333 C THR A 24 6.251 -1.405 -5.061 1.00 0.13 C ATOM 334 O THR A 24 5.391 -2.062 -5.650 1.00 0.16 O ATOM 335 CB THR A 24 8.413 -2.540 -5.601 1.00 0.23 C ATOM 336 OG1 THR A 24 9.477 -3.340 -5.067 1.00 0.29 O ATOM 337 CG2 THR A 24 8.997 -1.346 -6.333 1.00 0.24 C ATOM 0 H THR A 24 7.168 -4.133 -4.155 1.00 0.17 H new ATOM 0 HA THR A 24 8.002 -1.398 -3.815 1.00 0.16 H new ATOM 0 HB THR A 24 7.829 -3.127 -6.310 1.00 0.23 H new ATOM 0 HG1 THR A 24 9.117 -4.195 -4.751 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.656 -1.694 -7.128 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.190 -0.753 -6.764 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.565 -0.732 -5.633 1.00 0.24 H new ATOM 345 N MET A 25 6.170 -0.094 -4.902 1.00 0.12 N ATOM 346 CA MET A 25 5.054 0.664 -5.438 1.00 0.12 C ATOM 347 C MET A 25 5.550 1.959 -6.057 1.00 0.11 C ATOM 348 O MET A 25 6.432 2.625 -5.508 1.00 0.15 O ATOM 349 CB MET A 25 4.016 0.963 -4.346 1.00 0.12 C ATOM 350 CG MET A 25 4.482 1.980 -3.311 1.00 0.10 C ATOM 351 SD MET A 25 3.272 2.267 -2.008 1.00 0.14 S ATOM 352 CE MET A 25 4.109 3.533 -1.061 1.00 0.15 C ATOM 0 H MET A 25 6.864 0.466 -4.406 1.00 0.12 H new ATOM 0 HA MET A 25 4.573 0.062 -6.209 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.104 1.330 -4.817 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.760 0.033 -3.838 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.414 1.633 -2.864 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.700 2.924 -3.810 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.373 4.213 -0.632 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.684 3.068 -0.260 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.781 4.091 -1.713 1.00 0.15 H new ATOM 360 N LYS A 26 5.007 2.292 -7.211 1.00 0.14 N ATOM 361 CA LYS A 26 5.323 3.543 -7.867 1.00 0.18 C ATOM 362 C LYS A 26 4.295 4.596 -7.472 1.00 0.15 C ATOM 363 O LYS A 26 3.093 4.326 -7.464 1.00 0.17 O ATOM 364 CB LYS A 26 5.343 3.350 -9.386 1.00 0.29 C ATOM 365 CG LYS A 26 5.575 4.627 -10.173 1.00 1.03 C ATOM 366 CD LYS A 26 6.992 5.158 -9.997 1.00 0.91 C ATOM 367 CE LYS A 26 8.028 4.243 -10.636 1.00 1.19 C ATOM 368 NZ LYS A 26 7.782 4.060 -12.091 1.00 1.82 N ATOM 0 H LYS A 26 4.340 1.708 -7.716 1.00 0.14 H new ATOM 0 HA LYS A 26 6.311 3.879 -7.553 1.00 0.18 H new ATOM 0 HB2 LYS A 26 6.124 2.633 -9.640 1.00 0.29 H new ATOM 0 HB3 LYS A 26 4.395 2.912 -9.698 1.00 0.29 H new ATOM 0 HG2 LYS A 26 5.387 4.440 -11.230 1.00 1.03 H new ATOM 0 HG3 LYS A 26 4.861 5.385 -9.851 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.064 6.152 -10.439 1.00 0.91 H new ATOM 0 HD3 LYS A 26 7.209 5.265 -8.934 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.024 4.661 -10.486 1.00 1.19 H new ATOM 0 HE3 LYS A 26 8.011 3.273 -10.140 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 8.634 3.668 -12.540 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 6.985 3.406 -12.229 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 7.554 4.978 -12.523 1.00 1.82 H new ATOM 378 N LYS A 27 4.762 5.786 -7.124 1.00 0.16 N ATOM 379 CA LYS A 27 3.857 6.850 -6.721 1.00 0.14 C ATOM 380 C LYS A 27 2.931 7.228 -7.869 1.00 0.13 C ATOM 381 O LYS A 27 3.313 7.163 -9.041 1.00 0.15 O ATOM 382 CB LYS A 27 4.618 8.080 -6.206 1.00 0.17 C ATOM 383 CG LYS A 27 5.092 9.052 -7.273 1.00 0.20 C ATOM 384 CD LYS A 27 6.439 8.659 -7.865 1.00 0.36 C ATOM 385 CE LYS A 27 6.981 9.747 -8.776 1.00 0.94 C ATOM 386 NZ LYS A 27 8.392 9.496 -9.165 1.00 1.04 N ATOM 0 H LYS A 27 5.751 6.037 -7.112 1.00 0.16 H new ATOM 0 HA LYS A 27 3.252 6.473 -5.896 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.975 8.618 -5.510 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.485 7.738 -5.640 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.350 9.102 -8.070 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.166 10.051 -6.843 1.00 0.20 H new ATOM 0 HD2 LYS A 27 7.150 8.468 -7.061 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.335 7.730 -8.426 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.364 9.810 -9.672 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.910 10.711 -8.272 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.722 10.262 -9.786 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.986 9.461 -8.312 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.457 8.589 -9.669 1.00 1.04 H new ATOM 396 N GLY A 28 1.707 7.588 -7.525 1.00 0.13 N ATOM 397 CA GLY A 28 0.718 7.906 -8.527 1.00 0.15 C ATOM 398 C GLY A 28 -0.193 6.730 -8.809 1.00 0.14 C ATOM 399 O GLY A 28 -1.252 6.888 -9.419 1.00 0.21 O ATOM 0 H GLY A 28 1.380 7.666 -6.562 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.122 8.756 -8.193 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.217 8.208 -9.448 1.00 0.15 H new ATOM 403 N ASP A 29 0.219 5.546 -8.365 1.00 0.13 N ATOM 404 CA ASP A 29 -0.571 4.338 -8.568 1.00 0.14 C ATOM 405 C ASP A 29 -1.610 4.159 -7.474 1.00 0.13 C ATOM 406 O ASP A 29 -1.434 4.620 -6.340 1.00 0.20 O ATOM 407 CB ASP A 29 0.320 3.095 -8.637 1.00 0.18 C ATOM 408 CG ASP A 29 0.898 2.882 -10.020 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.132 2.607 -10.966 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.133 3.002 -10.169 1.00 0.87 O ATOM 0 H ASP A 29 1.095 5.398 -7.863 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.086 4.456 -9.521 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.132 3.192 -7.917 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.259 2.218 -8.348 1.00 0.18 H new ATOM 414 N ILE A 30 -2.697 3.495 -7.833 1.00 0.11 N ATOM 415 CA ILE A 30 -3.762 3.192 -6.895 1.00 0.11 C ATOM 416 C ILE A 30 -3.629 1.752 -6.432 1.00 0.11 C ATOM 417 O ILE A 30 -3.694 0.827 -7.246 1.00 0.18 O ATOM 418 CB ILE A 30 -5.157 3.388 -7.527 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.259 4.752 -8.218 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.250 3.239 -6.478 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.921 5.923 -7.322 1.00 0.30 C ATOM 0 H ILE A 30 -2.864 3.153 -8.779 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.670 3.879 -6.053 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.296 2.613 -8.281 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.591 4.762 -9.079 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.272 4.880 -8.599 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.224 3.381 -6.945 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.200 2.243 -6.039 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.110 3.987 -5.697 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -5.017 6.851 -7.885 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.605 5.941 -6.473 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.897 5.822 -6.961 1.00 0.30 H new ATOM 432 N LEU A 31 -3.426 1.560 -5.141 1.00 0.11 N ATOM 433 CA LEU A 31 -3.249 0.224 -4.603 1.00 0.11 C ATOM 434 C LEU A 31 -4.509 -0.198 -3.865 1.00 0.12 C ATOM 435 O LEU A 31 -5.273 0.641 -3.378 1.00 0.15 O ATOM 436 CB LEU A 31 -2.071 0.139 -3.627 1.00 0.12 C ATOM 437 CG LEU A 31 -0.918 1.130 -3.824 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.218 0.763 -2.890 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.414 1.139 -5.255 1.00 0.14 C ATOM 0 H LEU A 31 -3.380 2.308 -4.449 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.045 -0.435 -5.447 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.460 0.271 -2.617 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.661 -0.870 -3.681 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.291 2.129 -3.599 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.041 1.464 -3.025 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.131 0.807 -1.858 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.561 -0.247 -3.114 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.402 1.855 -5.349 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.056 0.144 -5.521 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.225 1.424 -5.925 1.00 0.14 H new ATOM 450 N THR A 32 -4.712 -1.493 -3.763 1.00 0.14 N ATOM 451 CA THR A 32 -5.836 -2.023 -3.019 1.00 0.17 C ATOM 452 C THR A 32 -5.456 -2.215 -1.555 1.00 0.14 C ATOM 453 O THR A 32 -4.460 -2.867 -1.243 1.00 0.16 O ATOM 454 CB THR A 32 -6.346 -3.348 -3.628 1.00 0.25 C ATOM 455 OG1 THR A 32 -7.089 -3.068 -4.819 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.224 -4.111 -2.647 1.00 0.28 C ATOM 0 H THR A 32 -4.112 -2.201 -4.187 1.00 0.14 H new ATOM 0 HA THR A 32 -6.650 -1.300 -3.080 1.00 0.17 H new ATOM 0 HB THR A 32 -5.482 -3.970 -3.861 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.644 -3.482 -5.587 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.565 -5.038 -3.109 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.651 -4.342 -1.749 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.086 -3.500 -2.379 1.00 0.28 H new ATOM 464 N LEU A 33 -6.243 -1.622 -0.667 1.00 0.14 N ATOM 465 CA LEU A 33 -5.982 -1.719 0.757 1.00 0.15 C ATOM 466 C LEU A 33 -6.434 -3.065 1.294 1.00 0.16 C ATOM 467 O LEU A 33 -7.509 -3.559 0.951 1.00 0.30 O ATOM 468 CB LEU A 33 -6.664 -0.593 1.542 1.00 0.21 C ATOM 469 CG LEU A 33 -5.714 0.357 2.272 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.469 1.171 3.307 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.574 -0.407 2.927 1.00 0.21 C ATOM 0 H LEU A 33 -7.066 -1.070 -0.910 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.905 -1.620 0.892 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -7.277 -0.011 0.854 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.340 -1.038 2.272 1.00 0.21 H new ATOM 0 HG LEU A 33 -5.286 1.038 1.536 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.778 1.842 3.817 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -7.245 1.756 2.814 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.927 0.500 4.034 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.914 0.293 3.439 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -4.979 -1.117 3.648 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -4.011 -0.945 2.164 1.00 0.21 H new ATOM 482 N LEU A 34 -5.591 -3.650 2.119 1.00 0.10 N ATOM 483 CA LEU A 34 -5.860 -4.933 2.737 1.00 0.11 C ATOM 484 C LEU A 34 -5.971 -4.764 4.249 1.00 0.13 C ATOM 485 O LEU A 34 -6.828 -5.365 4.897 1.00 0.23 O ATOM 486 CB LEU A 34 -4.733 -5.906 2.380 1.00 0.12 C ATOM 487 CG LEU A 34 -4.592 -6.207 0.880 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.391 -7.096 0.623 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.850 -6.864 0.330 1.00 0.17 C ATOM 0 H LEU A 34 -4.692 -3.246 2.382 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.804 -5.334 2.368 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.790 -5.497 2.744 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.900 -6.844 2.910 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.446 -5.257 0.365 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.309 -7.297 -0.445 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.487 -6.595 0.968 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.512 -8.036 1.161 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.720 -7.065 -0.733 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.031 -7.801 0.857 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.701 -6.197 0.472 1.00 0.17 H new ATOM 500 N ASN A 35 -5.112 -3.912 4.794 1.00 0.10 N ATOM 501 CA ASN A 35 -5.081 -3.639 6.227 1.00 0.13 C ATOM 502 C ASN A 35 -4.712 -2.187 6.483 1.00 0.15 C ATOM 503 O ASN A 35 -3.803 -1.655 5.845 1.00 0.16 O ATOM 504 CB ASN A 35 -4.073 -4.566 6.924 1.00 0.15 C ATOM 505 CG ASN A 35 -3.373 -3.911 8.105 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.287 -3.197 7.837 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.823 -4.013 9.241 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.418 -3.391 4.257 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.074 -3.826 6.635 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.591 -5.462 7.268 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.325 -4.888 6.200 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.660 -4.571 9.410 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.360 -3.540 10.017 1.00 0.18 H new ATOM 513 N SER A 36 -5.418 -1.554 7.408 1.00 0.20 N ATOM 514 CA SER A 36 -5.111 -0.187 7.796 1.00 0.24 C ATOM 515 C SER A 36 -5.248 0.009 9.303 1.00 0.31 C ATOM 516 O SER A 36 -5.157 1.131 9.802 1.00 0.41 O ATOM 517 CB SER A 36 -6.032 0.779 7.054 1.00 0.29 C ATOM 518 OG SER A 36 -7.386 0.355 7.125 1.00 0.74 O ATOM 0 H SER A 36 -6.208 -1.966 7.904 1.00 0.20 H new ATOM 0 HA SER A 36 -4.075 0.018 7.527 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.938 1.777 7.482 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.725 0.850 6.011 1.00 0.29 H new ATOM 0 HG SER A 36 -7.954 0.992 6.643 1.00 0.74 H new ATOM 523 N THR A 37 -5.454 -1.084 10.030 1.00 0.30 N ATOM 524 CA THR A 37 -5.633 -1.000 11.470 1.00 0.38 C ATOM 525 C THR A 37 -4.281 -0.854 12.172 1.00 0.38 C ATOM 526 O THR A 37 -4.200 -0.369 13.301 1.00 0.49 O ATOM 527 CB THR A 37 -6.407 -2.225 12.024 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.634 -2.078 13.433 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.661 -3.527 11.759 1.00 0.41 C ATOM 0 H THR A 37 -5.500 -2.029 9.648 1.00 0.30 H new ATOM 0 HA THR A 37 -6.232 -0.113 11.676 1.00 0.38 H new ATOM 0 HB THR A 37 -7.364 -2.268 11.504 1.00 0.43 H new ATOM 0 HG1 THR A 37 -7.124 -2.857 13.768 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.234 -4.363 12.161 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.531 -3.660 10.685 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.684 -3.491 12.241 1.00 0.41 H new ATOM 537 N ASN A 38 -3.215 -1.251 11.483 1.00 0.35 N ATOM 538 CA ASN A 38 -1.862 -1.124 12.018 1.00 0.36 C ATOM 539 C ASN A 38 -1.406 0.332 11.942 1.00 0.41 C ATOM 540 O ASN A 38 -1.756 1.051 11.009 1.00 0.61 O ATOM 541 CB ASN A 38 -0.896 -2.037 11.251 1.00 0.33 C ATOM 542 CG ASN A 38 0.476 -2.124 11.891 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.645 -1.846 13.078 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.458 -2.545 11.117 1.00 0.35 N ATOM 0 H ASN A 38 -3.262 -1.664 10.552 1.00 0.35 H new ATOM 0 HA ASN A 38 -1.864 -1.433 13.063 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.324 -3.037 11.187 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.791 -1.669 10.230 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.398 -2.650 11.498 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.277 -2.765 10.138 1.00 0.35 H new ATOM 550 N LYS A 39 -0.648 0.769 12.936 1.00 0.39 N ATOM 551 CA LYS A 39 -0.237 2.168 13.022 1.00 0.49 C ATOM 552 C LYS A 39 1.029 2.453 12.207 1.00 0.43 C ATOM 553 O LYS A 39 1.398 3.613 12.019 1.00 0.51 O ATOM 554 CB LYS A 39 -0.022 2.585 14.487 1.00 0.64 C ATOM 555 CG LYS A 39 1.277 2.078 15.107 1.00 0.69 C ATOM 556 CD LYS A 39 1.458 2.607 16.519 1.00 0.97 C ATOM 557 CE LYS A 39 2.793 2.186 17.108 1.00 1.29 C ATOM 558 NZ LYS A 39 3.938 2.707 16.315 1.00 1.87 N ATOM 0 H LYS A 39 -0.304 0.179 13.694 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.046 2.760 12.594 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.038 3.673 14.547 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.860 2.221 15.082 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.274 0.988 15.122 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.121 2.386 14.490 1.00 0.69 H new ATOM 0 HD2 LYS A 39 1.390 3.695 16.512 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.649 2.241 17.152 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.867 2.547 18.134 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.845 1.098 17.149 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.731 2.925 16.952 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 4.236 1.990 15.623 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 3.649 3.571 15.814 1.00 1.87 H new ATOM 568 N ASP A 40 1.691 1.408 11.726 1.00 0.36 N ATOM 569 CA ASP A 40 2.929 1.585 10.967 1.00 0.39 C ATOM 570 C ASP A 40 2.824 0.966 9.584 1.00 0.31 C ATOM 571 O ASP A 40 2.739 1.675 8.577 1.00 0.36 O ATOM 572 CB ASP A 40 4.124 0.971 11.706 1.00 0.48 C ATOM 573 CG ASP A 40 4.511 1.740 12.951 1.00 1.00 C ATOM 574 OD1 ASP A 40 5.216 2.764 12.826 1.00 1.92 O ATOM 575 OD2 ASP A 40 4.104 1.328 14.059 1.00 1.37 O ATOM 0 H ASP A 40 1.398 0.438 11.844 1.00 0.36 H new ATOM 0 HA ASP A 40 3.086 2.659 10.863 1.00 0.39 H new ATOM 0 HB2 ASP A 40 3.885 -0.056 11.980 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.979 0.930 11.031 1.00 0.48 H new ATOM 579 N TRP A 41 2.825 -0.356 9.541 1.00 0.25 N ATOM 580 CA TRP A 41 2.835 -1.080 8.280 1.00 0.20 C ATOM 581 C TRP A 41 1.424 -1.426 7.825 1.00 0.18 C ATOM 582 O TRP A 41 0.697 -2.153 8.500 1.00 0.25 O ATOM 583 CB TRP A 41 3.666 -2.359 8.406 1.00 0.23 C ATOM 584 CG TRP A 41 5.130 -2.096 8.592 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.823 -2.121 9.767 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.077 -1.758 7.572 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.143 -1.822 9.540 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.326 -1.598 8.202 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.996 -1.579 6.187 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.478 -1.265 7.496 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.141 -1.250 5.490 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.368 -1.097 6.144 1.00 0.19 C ATOM 0 H TRP A 41 2.819 -0.952 10.369 1.00 0.25 H new ATOM 0 HA TRP A 41 3.285 -0.429 7.530 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.298 -2.942 9.250 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.523 -2.967 7.513 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.396 -2.343 10.734 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.871 -1.774 10.253 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.054 -1.696 5.672 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.426 -1.144 7.999 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.089 -1.108 4.421 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.246 -0.841 5.569 1.00 0.19 H new ATOM 602 N TRP A 42 1.042 -0.898 6.680 1.00 0.11 N ATOM 603 CA TRP A 42 -0.241 -1.222 6.085 1.00 0.10 C ATOM 604 C TRP A 42 -0.065 -2.297 5.034 1.00 0.09 C ATOM 605 O TRP A 42 0.999 -2.418 4.440 1.00 0.13 O ATOM 606 CB TRP A 42 -0.870 0.014 5.462 1.00 0.12 C ATOM 607 CG TRP A 42 -1.528 0.918 6.459 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.479 0.831 7.816 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.341 2.044 6.162 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.207 1.847 8.380 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.751 2.610 7.381 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.755 2.625 4.977 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.561 3.739 7.442 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.561 3.748 5.026 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.958 4.295 6.255 1.00 0.30 C ATOM 0 H TRP A 42 1.604 -0.240 6.140 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.903 -1.590 6.868 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.101 0.573 4.929 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.608 -0.297 4.723 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.945 0.072 8.368 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.324 2.008 9.380 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.453 2.208 4.028 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.865 4.161 8.389 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.889 4.210 4.106 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.589 5.172 6.266 1.00 0.30 H new ATOM 625 N LYS A 43 -1.111 -3.068 4.794 1.00 0.08 N ATOM 626 CA LYS A 43 -1.034 -4.157 3.838 1.00 0.09 C ATOM 627 C LYS A 43 -1.768 -3.747 2.583 1.00 0.08 C ATOM 628 O LYS A 43 -2.928 -3.341 2.646 1.00 0.08 O ATOM 629 CB LYS A 43 -1.636 -5.446 4.409 1.00 0.11 C ATOM 630 CG LYS A 43 -1.038 -6.712 3.810 1.00 0.16 C ATOM 631 CD LYS A 43 -1.622 -7.952 4.472 1.00 0.20 C ATOM 632 CE LYS A 43 -1.135 -9.241 3.824 1.00 0.25 C ATOM 633 NZ LYS A 43 0.309 -9.498 4.076 1.00 1.07 N ATOM 0 H LYS A 43 -2.019 -2.961 5.246 1.00 0.08 H new ATOM 0 HA LYS A 43 0.013 -4.360 3.613 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.488 -5.459 5.489 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.712 -5.444 4.234 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.234 -6.740 2.738 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.045 -6.703 3.936 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.354 -7.956 5.529 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.710 -7.910 4.419 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -1.721 -10.078 4.204 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.309 -9.191 2.749 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.589 -10.386 3.614 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.874 -8.714 3.691 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.475 -9.573 5.100 1.00 1.07 H new ATOM 643 N VAL A 44 -1.088 -3.817 1.459 1.00 0.11 N ATOM 644 CA VAL A 44 -1.664 -3.412 0.193 1.00 0.12 C ATOM 645 C VAL A 44 -1.345 -4.429 -0.888 1.00 0.13 C ATOM 646 O VAL A 44 -0.476 -5.288 -0.713 1.00 0.20 O ATOM 647 CB VAL A 44 -1.145 -2.028 -0.260 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.578 -0.938 0.707 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.368 -2.043 -0.402 1.00 0.13 C ATOM 0 H VAL A 44 -0.127 -4.154 1.396 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.742 -3.350 0.343 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.582 -1.809 -1.234 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.199 0.025 0.364 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.666 -0.904 0.753 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.179 -1.152 1.699 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.713 -1.060 -0.722 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.821 -2.292 0.557 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.656 -2.788 -1.144 1.00 0.13 H new ATOM 659 N GLU A 45 -2.064 -4.340 -1.989 1.00 0.16 N ATOM 660 CA GLU A 45 -1.780 -5.156 -3.152 1.00 0.17 C ATOM 661 C GLU A 45 -1.432 -4.268 -4.336 1.00 0.17 C ATOM 662 O GLU A 45 -2.202 -3.375 -4.707 1.00 0.18 O ATOM 663 CB GLU A 45 -2.965 -6.048 -3.502 1.00 0.24 C ATOM 664 CG GLU A 45 -2.701 -6.928 -4.716 1.00 0.36 C ATOM 665 CD GLU A 45 -3.893 -7.768 -5.114 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.126 -8.819 -4.479 1.00 0.63 O ATOM 667 OE2 GLU A 45 -4.589 -7.396 -6.076 1.00 0.77 O ATOM 0 H GLU A 45 -2.855 -3.706 -2.103 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.930 -5.797 -2.917 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.204 -6.679 -2.646 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.839 -5.425 -3.693 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.412 -6.298 -5.557 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -1.857 -7.584 -4.504 1.00 0.36 H new ATOM 672 N VAL A 46 -0.266 -4.508 -4.912 1.00 0.20 N ATOM 673 CA VAL A 46 0.199 -3.746 -6.056 1.00 0.23 C ATOM 674 C VAL A 46 0.691 -4.717 -7.114 1.00 0.32 C ATOM 675 O VAL A 46 1.429 -5.645 -6.789 1.00 0.39 O ATOM 676 CB VAL A 46 1.340 -2.772 -5.686 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.283 -1.516 -6.540 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.308 -2.412 -4.209 1.00 0.25 C ATOM 0 H VAL A 46 0.381 -5.233 -4.601 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.633 -3.147 -6.427 1.00 0.23 H new ATOM 0 HB VAL A 46 2.281 -3.283 -5.887 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.097 -0.848 -6.259 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.382 -1.786 -7.591 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.329 -1.012 -6.383 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.124 -1.726 -3.984 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.357 -1.935 -3.971 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.420 -3.317 -3.611 1.00 0.25 H new ATOM 688 N ASN A 47 0.262 -4.503 -8.357 1.00 0.46 N ATOM 689 CA ASN A 47 0.534 -5.404 -9.483 1.00 0.62 C ATOM 690 C ASN A 47 0.128 -6.852 -9.161 1.00 0.56 C ATOM 691 O ASN A 47 -1.003 -7.251 -9.444 1.00 0.64 O ATOM 692 CB ASN A 47 1.993 -5.293 -10.035 1.00 0.79 C ATOM 693 CG ASN A 47 3.123 -5.593 -9.050 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.496 -6.747 -8.840 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.710 -4.554 -8.473 1.00 0.84 N ATOM 0 H ASN A 47 -0.293 -3.688 -8.617 1.00 0.46 H new ATOM 0 HA ASN A 47 -0.101 -5.067 -10.302 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.090 -5.973 -10.881 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.136 -4.283 -10.420 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.493 -4.700 -7.836 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.379 -3.609 -8.666 1.00 0.84 H new ATOM 701 N ASP A 48 1.019 -7.616 -8.549 1.00 0.53 N ATOM 702 CA ASP A 48 0.752 -9.005 -8.201 1.00 0.55 C ATOM 703 C ASP A 48 1.293 -9.322 -6.816 1.00 0.54 C ATOM 704 O ASP A 48 1.232 -10.464 -6.360 1.00 0.72 O ATOM 705 CB ASP A 48 1.406 -9.956 -9.209 1.00 0.68 C ATOM 706 CG ASP A 48 0.787 -9.896 -10.588 1.00 1.24 C ATOM 707 OD1 ASP A 48 -0.263 -10.537 -10.797 1.00 1.63 O ATOM 708 OD2 ASP A 48 1.360 -9.230 -11.477 1.00 2.13 O ATOM 0 H ASP A 48 1.948 -7.292 -8.279 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.329 -9.144 -8.217 1.00 0.55 H new ATOM 0 HB2 ASP A 48 2.467 -9.717 -9.285 1.00 0.68 H new ATOM 0 HB3 ASP A 48 1.335 -10.976 -8.832 1.00 0.68 H new ATOM 712 N ARG A 49 1.820 -8.310 -6.144 1.00 0.43 N ATOM 713 CA ARG A 49 2.544 -8.519 -4.910 1.00 0.48 C ATOM 714 C ARG A 49 1.780 -7.917 -3.732 1.00 0.34 C ATOM 715 O ARG A 49 1.594 -6.702 -3.654 1.00 0.31 O ATOM 716 CB ARG A 49 3.933 -7.880 -5.062 1.00 0.65 C ATOM 717 CG ARG A 49 5.001 -8.388 -4.105 1.00 1.12 C ATOM 718 CD ARG A 49 6.376 -8.455 -4.782 1.00 1.33 C ATOM 719 NE ARG A 49 6.884 -7.133 -5.185 1.00 1.21 N ATOM 720 CZ ARG A 49 6.796 -6.640 -6.423 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.191 -7.328 -7.385 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.326 -5.455 -6.694 1.00 1.51 N ATOM 0 H ARG A 49 1.757 -7.335 -6.437 1.00 0.43 H new ATOM 0 HA ARG A 49 2.652 -9.585 -4.708 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.278 -8.044 -6.083 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.834 -6.803 -4.928 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.054 -7.732 -3.236 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.724 -9.378 -3.742 1.00 1.12 H new ATOM 0 HD2 ARG A 49 7.088 -8.919 -4.100 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.311 -9.097 -5.661 1.00 1.33 H new ATOM 0 HE ARG A 49 7.332 -6.557 -4.473 1.00 1.21 H new ATOM 0 HH11 ARG A 49 5.788 -8.243 -7.182 1.00 1.54 H new ATOM 0 HH12 ARG A 49 6.130 -6.942 -8.327 1.00 1.54 H new ATOM 0 HH21 ARG A 49 7.797 -4.927 -5.959 1.00 1.51 H new ATOM 0 HH22 ARG A 49 7.263 -5.072 -7.637 1.00 1.51 H new ATOM 733 N GLN A 50 1.298 -8.782 -2.846 1.00 0.32 N ATOM 734 CA GLN A 50 0.629 -8.347 -1.624 1.00 0.28 C ATOM 735 C GLN A 50 1.653 -8.244 -0.505 1.00 0.29 C ATOM 736 O GLN A 50 2.401 -9.191 -0.254 1.00 0.61 O ATOM 737 CB GLN A 50 -0.478 -9.328 -1.189 1.00 0.45 C ATOM 738 CG GLN A 50 -1.571 -9.634 -2.227 1.00 0.79 C ATOM 739 CD GLN A 50 -1.072 -10.424 -3.424 1.00 1.58 C ATOM 740 OE1 GLN A 50 -0.112 -11.187 -3.326 1.00 2.23 O ATOM 741 NE2 GLN A 50 -1.736 -10.266 -4.556 1.00 1.90 N ATOM 0 H GLN A 50 1.359 -9.795 -2.952 1.00 0.32 H new ATOM 0 HA GLN A 50 0.167 -7.380 -1.826 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -0.007 -10.268 -0.902 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -0.958 -8.927 -0.296 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -2.373 -10.192 -1.743 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -2.001 -8.695 -2.576 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -2.527 -9.624 -4.598 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -1.457 -10.786 -5.388 1.00 1.90 H new ATOM 748 N GLY A 51 1.685 -7.110 0.173 1.00 0.16 N ATOM 749 CA GLY A 51 2.679 -6.905 1.202 1.00 0.14 C ATOM 750 C GLY A 51 2.427 -5.652 2.002 1.00 0.13 C ATOM 751 O GLY A 51 1.335 -5.089 1.945 1.00 0.18 O ATOM 0 H GLY A 51 1.043 -6.330 0.030 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.688 -7.765 1.872 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.666 -6.848 0.744 1.00 0.14 H new ATOM 755 N PHE A 52 3.430 -5.217 2.743 1.00 0.09 N ATOM 756 CA PHE A 52 3.305 -4.041 3.585 1.00 0.09 C ATOM 757 C PHE A 52 3.962 -2.814 2.963 1.00 0.10 C ATOM 758 O PHE A 52 4.909 -2.920 2.166 1.00 0.13 O ATOM 759 CB PHE A 52 3.924 -4.292 4.965 1.00 0.11 C ATOM 760 CG PHE A 52 3.132 -5.211 5.856 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.884 -4.836 6.326 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.624 -6.459 6.204 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.146 -5.686 7.128 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.893 -7.312 7.005 1.00 0.34 C ATOM 765 CZ PHE A 52 1.686 -6.890 7.533 1.00 0.30 C ATOM 0 H PHE A 52 4.346 -5.664 2.779 1.00 0.09 H new ATOM 0 HA PHE A 52 2.238 -3.845 3.687 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.921 -4.711 4.829 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.047 -3.335 5.472 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.483 -3.868 6.063 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.594 -6.768 5.843 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.149 -5.409 7.437 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.261 -8.304 7.219 1.00 0.34 H new ATOM 0 HZ PHE A 52 1.169 -7.500 8.259 1.00 0.30 H new ATOM 774 N VAL A 53 3.419 -1.658 3.332 1.00 0.09 N ATOM 775 CA VAL A 53 4.002 -0.357 3.026 1.00 0.10 C ATOM 776 C VAL A 53 3.843 0.554 4.238 1.00 0.09 C ATOM 777 O VAL A 53 2.942 0.351 5.055 1.00 0.12 O ATOM 778 CB VAL A 53 3.332 0.333 1.813 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.578 -0.445 0.539 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.838 0.518 2.046 1.00 0.13 C ATOM 0 H VAL A 53 2.548 -1.598 3.860 1.00 0.09 H new ATOM 0 HA VAL A 53 5.050 -0.526 2.778 1.00 0.10 H new ATOM 0 HB VAL A 53 3.785 1.318 1.702 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.096 0.063 -0.296 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.650 -0.510 0.354 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.165 -1.449 0.640 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.392 1.005 1.179 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.370 -0.455 2.197 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.681 1.137 2.930 1.00 0.13 H new ATOM 790 N PRO A 54 4.722 1.550 4.389 1.00 0.11 N ATOM 791 CA PRO A 54 4.582 2.554 5.441 1.00 0.11 C ATOM 792 C PRO A 54 3.325 3.401 5.245 1.00 0.12 C ATOM 793 O PRO A 54 3.083 3.933 4.157 1.00 0.12 O ATOM 794 CB PRO A 54 5.840 3.415 5.298 1.00 0.12 C ATOM 795 CG PRO A 54 6.332 3.165 3.914 1.00 0.28 C ATOM 796 CD PRO A 54 5.922 1.762 3.568 1.00 0.18 C ATOM 0 HA PRO A 54 4.482 2.104 6.429 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.614 4.470 5.450 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.591 3.140 6.038 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.901 3.880 3.213 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.415 3.278 3.860 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.706 1.656 2.505 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.706 1.043 3.807 1.00 0.18 H new ATOM 801 N ALA A 55 2.532 3.525 6.303 1.00 0.13 N ATOM 802 CA ALA A 55 1.283 4.281 6.254 1.00 0.16 C ATOM 803 C ALA A 55 1.522 5.742 5.868 1.00 0.17 C ATOM 804 O ALA A 55 0.654 6.391 5.288 1.00 0.30 O ATOM 805 CB ALA A 55 0.577 4.205 7.599 1.00 0.20 C ATOM 0 H ALA A 55 2.733 3.109 7.212 1.00 0.13 H new ATOM 0 HA ALA A 55 0.652 3.834 5.486 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.353 4.771 7.554 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.357 3.164 7.836 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.220 4.625 8.372 1.00 0.20 H new ATOM 811 N ALA A 56 2.709 6.251 6.181 1.00 0.12 N ATOM 812 CA ALA A 56 3.051 7.640 5.895 1.00 0.13 C ATOM 813 C ALA A 56 3.478 7.836 4.439 1.00 0.14 C ATOM 814 O ALA A 56 3.849 8.940 4.040 1.00 0.27 O ATOM 815 CB ALA A 56 4.151 8.108 6.834 1.00 0.14 C ATOM 0 H ALA A 56 3.453 5.720 6.634 1.00 0.12 H new ATOM 0 HA ALA A 56 2.156 8.241 6.056 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.400 9.146 6.614 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.807 8.028 7.865 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.035 7.486 6.697 1.00 0.14 H new ATOM 821 N TYR A 57 3.424 6.770 3.652 1.00 0.10 N ATOM 822 CA TYR A 57 3.804 6.837 2.242 1.00 0.11 C ATOM 823 C TYR A 57 2.587 6.748 1.335 1.00 0.11 C ATOM 824 O TYR A 57 2.639 7.139 0.166 1.00 0.16 O ATOM 825 CB TYR A 57 4.802 5.730 1.883 1.00 0.12 C ATOM 826 CG TYR A 57 6.246 6.121 2.092 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.639 6.762 3.256 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.213 5.848 1.132 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.955 7.130 3.458 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.531 6.210 1.327 1.00 0.26 C ATOM 831 CZ TYR A 57 8.908 6.832 2.456 1.00 0.31 C ATOM 832 OH TYR A 57 10.213 7.214 2.693 1.00 0.39 O ATOM 0 H TYR A 57 3.121 5.847 3.963 1.00 0.10 H new ATOM 0 HA TYR A 57 4.283 7.804 2.085 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.583 4.847 2.484 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.659 5.449 0.840 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.904 6.977 4.018 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.929 5.345 0.219 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.251 7.636 4.365 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.265 5.991 0.565 1.00 0.26 H new ATOM 0 HH TYR A 57 10.773 6.953 1.932 1.00 0.39 H new ATOM 841 N VAL A 58 1.496 6.229 1.870 1.00 0.10 N ATOM 842 CA VAL A 58 0.266 6.109 1.110 1.00 0.09 C ATOM 843 C VAL A 58 -0.804 7.037 1.675 1.00 0.12 C ATOM 844 O VAL A 58 -0.710 7.485 2.816 1.00 0.18 O ATOM 845 CB VAL A 58 -0.254 4.655 1.097 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.751 3.743 0.411 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.538 4.166 2.510 1.00 0.18 C ATOM 0 H VAL A 58 1.437 5.884 2.828 1.00 0.10 H new ATOM 0 HA VAL A 58 0.487 6.399 0.083 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.189 4.631 0.537 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.372 2.721 0.409 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.903 4.076 -0.616 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.699 3.777 0.948 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.903 3.140 2.473 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.378 4.205 3.099 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.293 4.803 2.971 1.00 0.18 H new ATOM 857 N LYS A 59 -1.800 7.340 0.865 1.00 0.10 N ATOM 858 CA LYS A 59 -2.892 8.198 1.287 1.00 0.14 C ATOM 859 C LYS A 59 -4.221 7.496 1.082 1.00 0.13 C ATOM 860 O LYS A 59 -4.395 6.753 0.116 1.00 0.13 O ATOM 861 CB LYS A 59 -2.885 9.504 0.493 1.00 0.20 C ATOM 862 CG LYS A 59 -3.992 10.468 0.887 1.00 0.26 C ATOM 863 CD LYS A 59 -4.186 11.550 -0.163 1.00 0.72 C ATOM 864 CE LYS A 59 -5.247 12.560 0.251 1.00 0.75 C ATOM 865 NZ LYS A 59 -6.569 11.927 0.514 1.00 1.40 N ATOM 0 H LYS A 59 -1.876 7.003 -0.095 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.759 8.421 2.346 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.922 9.996 0.630 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.978 9.273 -0.568 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.924 9.919 1.022 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.752 10.928 1.845 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.241 12.065 -0.332 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.472 11.090 -1.109 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.915 13.084 1.147 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.356 13.309 -0.534 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -7.304 12.419 -0.032 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -6.538 10.927 0.230 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -6.789 11.992 1.528 1.00 1.40 H new ATOM 875 N LYS A 60 -5.146 7.724 1.992 1.00 0.19 N ATOM 876 CA LYS A 60 -6.500 7.237 1.821 1.00 0.26 C ATOM 877 C LYS A 60 -7.155 7.935 0.639 1.00 0.30 C ATOM 878 O LYS A 60 -7.183 9.165 0.570 1.00 0.43 O ATOM 879 CB LYS A 60 -7.356 7.487 3.069 1.00 0.37 C ATOM 880 CG LYS A 60 -6.953 6.697 4.308 1.00 0.58 C ATOM 881 CD LYS A 60 -7.320 5.222 4.204 1.00 0.38 C ATOM 882 CE LYS A 60 -8.772 5.010 3.761 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.757 5.717 4.631 1.00 1.32 N ATOM 0 H LYS A 60 -4.986 8.242 2.856 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.439 6.163 1.648 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.317 8.550 3.308 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.393 7.252 2.830 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.878 6.791 4.461 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -7.438 7.128 5.184 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.652 4.733 3.495 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -7.164 4.743 5.171 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.887 5.358 2.734 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -8.994 3.943 3.763 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.693 5.276 4.525 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -9.453 5.651 5.624 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.812 6.717 4.351 1.00 1.32 H new ATOM 893 N LEU A 61 -7.662 7.153 -0.291 1.00 0.26 N ATOM 894 CA LEU A 61 -8.527 7.682 -1.328 1.00 0.31 C ATOM 895 C LEU A 61 -9.965 7.584 -0.837 1.00 0.43 C ATOM 896 O LEU A 61 -10.925 7.628 -1.606 1.00 0.60 O ATOM 897 CB LEU A 61 -8.326 6.904 -2.628 1.00 0.29 C ATOM 898 CG LEU A 61 -6.970 7.120 -3.318 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.716 6.004 -4.309 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.934 8.465 -4.033 1.00 0.35 C ATOM 0 H LEU A 61 -7.491 6.149 -0.351 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.286 8.725 -1.536 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.443 5.841 -2.418 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.118 7.181 -3.324 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.190 7.114 -2.556 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.753 6.162 -4.796 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.706 5.048 -3.786 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.506 5.998 -5.060 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.965 8.596 -4.514 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.720 8.497 -4.787 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.091 9.266 -3.310 1.00 0.35 H new ATOM 911 N ASP A 62 -10.069 7.464 0.477 1.00 0.49 N ATOM 912 CA ASP A 62 -11.327 7.316 1.178 1.00 0.64 C ATOM 913 C ASP A 62 -11.345 8.268 2.365 1.00 0.71 C ATOM 914 O ASP A 62 -10.700 7.951 3.391 1.00 1.41 O ATOM 915 CB ASP A 62 -11.483 5.867 1.648 1.00 0.72 C ATOM 916 CG ASP A 62 -12.627 5.673 2.622 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.795 5.827 2.204 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.364 5.392 3.810 1.00 1.11 O ATOM 919 OXT ASP A 62 -11.956 9.350 2.250 1.00 1.24 O ATOM 0 H ASP A 62 -9.259 7.467 1.097 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.158 7.556 0.515 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -11.641 5.226 0.781 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.555 5.543 2.119 1.00 0.72 H new TER 923 ASP A 62