USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=21 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= -0.436 F(o=-2.8!,f=-0.36) USER MOD Set 1.2: A 24 THR OG1 : rot -89:sc= 0.0712 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.108 (180deg=-0.52) USER MOD Single : A 1 MET N :NH3+ 167:sc= -0.135 (180deg=-0.463) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0855 USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 1.24 (180deg=1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -123:sc= 1.22 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0.97 (180deg=0.951) USER MOD Single : A 19 SER OG : rot -84:sc= 1.3 USER MOD Single : A 25 MET CE :methyl 143:sc= -0.0432 (180deg=-0.749) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= -0.0059 (180deg=-0.0934) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.21 (180deg=1.16) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -2.81! C(o=-4.5!,f=-2.8!) USER MOD Single : A 36 SER OG : rot -151:sc= 1.05 USER MOD Single : A 37 THR OG1 : rot -38:sc= 0.292 USER MOD Single : A 38 ASN : amide:sc= 0.598 K(o=0.6,f=-1.5) USER MOD Single : A 39 LYS NZ :NH3+ 145:sc= 1.17 (180deg=0.867) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.35 K(o=-1.4,f=-6.4!) USER MOD Single : A 50 GLN : amide:sc= -0.877 K(o=-0.88,f=-1.9!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 166:sc= -0.057 (180deg=-0.404) USER MOD Single : A 60 LYS NZ :NH3+ -174:sc= 1.09 (180deg=0.861) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.016 -8.453 -1.528 1.00 5.28 N ATOM 2 CA MET A 1 -15.716 -8.784 -2.793 1.00 5.50 C ATOM 3 C MET A 1 -14.709 -9.203 -3.857 1.00 5.05 C ATOM 4 O MET A 1 -15.032 -9.268 -5.043 1.00 5.82 O ATOM 5 CB MET A 1 -16.523 -7.574 -3.281 1.00 5.68 C ATOM 6 CG MET A 1 -15.672 -6.357 -3.612 1.00 5.70 C ATOM 7 SD MET A 1 -16.652 -4.911 -4.071 1.00 6.67 S ATOM 8 CE MET A 1 -17.498 -5.518 -5.528 1.00 7.40 C ATOM 0 H1 MET A 1 -15.672 -7.964 -0.886 1.00 5.28 H new ATOM 0 H2 MET A 1 -14.679 -9.328 -1.078 1.00 5.28 H new ATOM 0 H3 MET A 1 -14.205 -7.834 -1.732 1.00 5.28 H new ATOM 0 HA MET A 1 -16.399 -9.613 -2.609 1.00 5.50 H new ATOM 0 HB2 MET A 1 -17.089 -7.861 -4.167 1.00 5.68 H new ATOM 0 HB3 MET A 1 -17.248 -7.300 -2.514 1.00 5.68 H new ATOM 0 HG2 MET A 1 -15.052 -6.110 -2.750 1.00 5.70 H new ATOM 0 HG3 MET A 1 -14.996 -6.605 -4.430 1.00 5.70 H new ATOM 0 HE1 MET A 1 -17.897 -4.676 -6.094 1.00 7.40 H new ATOM 0 HE2 MET A 1 -16.797 -6.075 -6.150 1.00 7.40 H new ATOM 0 HE3 MET A 1 -18.316 -6.173 -5.227 1.00 7.40 H new ATOM 18 N ASP A 2 -13.501 -9.527 -3.413 1.00 4.11 N ATOM 19 CA ASP A 2 -12.371 -9.760 -4.310 1.00 4.14 C ATOM 20 C ASP A 2 -11.144 -10.144 -3.491 1.00 3.60 C ATOM 21 O ASP A 2 -10.387 -11.043 -3.862 1.00 4.11 O ATOM 22 CB ASP A 2 -12.081 -8.509 -5.160 1.00 4.65 C ATOM 23 CG ASP A 2 -11.782 -7.262 -4.338 1.00 4.95 C ATOM 24 OD1 ASP A 2 -12.427 -7.062 -3.283 1.00 5.34 O ATOM 25 OD2 ASP A 2 -10.921 -6.465 -4.762 1.00 5.15 O ATOM 0 H ASP A 2 -13.275 -9.636 -2.424 1.00 4.11 H new ATOM 0 HA ASP A 2 -12.620 -10.576 -4.989 1.00 4.14 H new ATOM 0 HB2 ASP A 2 -11.233 -8.714 -5.813 1.00 4.65 H new ATOM 0 HB3 ASP A 2 -12.939 -8.312 -5.803 1.00 4.65 H new ATOM 29 N GLU A 3 -10.967 -9.466 -2.369 1.00 3.12 N ATOM 30 CA GLU A 3 -9.922 -9.803 -1.411 1.00 3.24 C ATOM 31 C GLU A 3 -10.349 -9.282 -0.038 1.00 4.03 C ATOM 32 O GLU A 3 -11.397 -8.643 0.082 1.00 4.38 O ATOM 33 CB GLU A 3 -8.556 -9.206 -1.824 1.00 2.84 C ATOM 34 CG GLU A 3 -7.374 -10.163 -1.660 1.00 2.76 C ATOM 35 CD GLU A 3 -7.062 -10.504 -0.215 1.00 3.28 C ATOM 36 OE1 GLU A 3 -7.734 -11.385 0.353 1.00 3.72 O ATOM 37 OE2 GLU A 3 -6.153 -9.887 0.369 1.00 3.70 O ATOM 0 H GLU A 3 -11.541 -8.668 -2.095 1.00 3.12 H new ATOM 0 HA GLU A 3 -9.794 -10.885 -1.381 1.00 3.24 H new ATOM 0 HB2 GLU A 3 -8.611 -8.891 -2.866 1.00 2.84 H new ATOM 0 HB3 GLU A 3 -8.369 -8.312 -1.230 1.00 2.84 H new ATOM 0 HG2 GLU A 3 -7.585 -11.084 -2.204 1.00 2.76 H new ATOM 0 HG3 GLU A 3 -6.491 -9.717 -2.118 1.00 2.76 H new ATOM 42 N THR A 4 -9.551 -9.549 0.980 1.00 4.66 N ATOM 43 CA THR A 4 -9.867 -9.127 2.334 1.00 5.58 C ATOM 44 C THR A 4 -9.548 -7.641 2.529 1.00 5.33 C ATOM 45 O THR A 4 -8.530 -7.294 3.129 1.00 6.06 O ATOM 46 CB THR A 4 -9.084 -9.952 3.379 1.00 6.42 C ATOM 47 OG1 THR A 4 -8.774 -11.251 2.845 1.00 6.48 O ATOM 48 CG2 THR A 4 -9.907 -10.116 4.645 1.00 7.49 C ATOM 0 H THR A 4 -8.673 -10.060 0.894 1.00 4.66 H new ATOM 0 HA THR A 4 -10.934 -9.293 2.481 1.00 5.58 H new ATOM 0 HB THR A 4 -8.161 -9.423 3.616 1.00 6.42 H new ATOM 0 HG1 THR A 4 -8.276 -11.768 3.512 1.00 6.48 H new ATOM 0 HG21 THR A 4 -9.343 -10.699 5.373 1.00 7.49 H new ATOM 0 HG22 THR A 4 -10.132 -9.135 5.063 1.00 7.49 H new ATOM 0 HG23 THR A 4 -10.838 -10.632 4.410 1.00 7.49 H new ATOM 56 N GLY A 5 -10.390 -6.772 1.970 1.00 4.43 N ATOM 57 CA GLY A 5 -10.210 -5.346 2.151 1.00 4.21 C ATOM 58 C GLY A 5 -10.079 -4.618 0.830 1.00 3.11 C ATOM 59 O GLY A 5 -9.606 -5.186 -0.153 1.00 3.19 O ATOM 0 H GLY A 5 -11.192 -7.033 1.396 1.00 4.43 H new ATOM 0 HA2 GLY A 5 -11.057 -4.941 2.705 1.00 4.21 H new ATOM 0 HA3 GLY A 5 -9.320 -5.167 2.753 1.00 4.21 H new ATOM 63 N LYS A 6 -10.521 -3.368 0.799 1.00 2.42 N ATOM 64 CA LYS A 6 -10.385 -2.545 -0.388 1.00 1.61 C ATOM 65 C LYS A 6 -9.912 -1.147 -0.031 1.00 1.49 C ATOM 66 O LYS A 6 -8.721 -0.884 -0.044 1.00 2.26 O ATOM 67 CB LYS A 6 -11.690 -2.505 -1.180 1.00 0.85 C ATOM 68 CG LYS A 6 -11.604 -1.704 -2.469 1.00 1.00 C ATOM 69 CD LYS A 6 -10.368 -2.037 -3.286 1.00 1.21 C ATOM 70 CE LYS A 6 -10.328 -3.511 -3.683 1.00 1.55 C ATOM 71 NZ LYS A 6 -11.434 -3.893 -4.600 1.00 2.48 N ATOM 0 H LYS A 6 -10.977 -2.904 1.585 1.00 2.42 H new ATOM 0 HA LYS A 6 -9.626 -2.998 -1.026 1.00 1.61 H new ATOM 0 HB2 LYS A 6 -11.991 -3.525 -1.417 1.00 0.85 H new ATOM 0 HB3 LYS A 6 -12.472 -2.080 -0.551 1.00 0.85 H new ATOM 0 HG2 LYS A 6 -12.493 -1.894 -3.070 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -11.601 -0.640 -2.231 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.349 -1.419 -4.183 1.00 1.21 H new ATOM 0 HD3 LYS A 6 -9.475 -1.792 -2.710 1.00 1.21 H new ATOM 0 HE2 LYS A 6 -9.374 -3.727 -4.163 1.00 1.55 H new ATOM 0 HE3 LYS A 6 -10.379 -4.126 -2.784 1.00 1.55 H new ATOM 0 HZ1 LYS A 6 -11.290 -4.869 -4.929 1.00 2.48 H new ATOM 0 HZ2 LYS A 6 -12.341 -3.828 -4.096 1.00 2.48 H new ATOM 0 HZ3 LYS A 6 -11.445 -3.250 -5.417 1.00 2.48 H new ATOM 81 N GLU A 7 -10.852 -0.261 0.243 1.00 0.78 N ATOM 82 CA GLU A 7 -10.565 1.102 0.720 1.00 0.62 C ATOM 83 C GLU A 7 -9.887 1.994 -0.342 1.00 0.44 C ATOM 84 O GLU A 7 -10.222 3.169 -0.452 1.00 0.47 O ATOM 85 CB GLU A 7 -9.723 1.061 2.012 1.00 0.63 C ATOM 86 CG GLU A 7 -10.547 0.988 3.293 1.00 0.76 C ATOM 87 CD GLU A 7 -9.707 0.718 4.529 1.00 1.63 C ATOM 88 OE1 GLU A 7 -8.942 1.614 4.948 1.00 2.48 O ATOM 89 OE2 GLU A 7 -9.830 -0.377 5.110 1.00 2.15 O ATOM 0 H GLU A 7 -11.848 -0.458 0.144 1.00 0.78 H new ATOM 0 HA GLU A 7 -11.531 1.560 0.933 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -9.058 0.198 1.972 1.00 0.63 H new ATOM 0 HB3 GLU A 7 -9.092 1.949 2.049 1.00 0.63 H new ATOM 0 HG2 GLU A 7 -11.085 1.926 3.425 1.00 0.76 H new ATOM 0 HG3 GLU A 7 -11.296 0.202 3.192 1.00 0.76 H new ATOM 94 N LEU A 8 -8.962 1.423 -1.119 1.00 0.38 N ATOM 95 CA LEU A 8 -8.171 2.155 -2.119 1.00 0.31 C ATOM 96 C LEU A 8 -7.237 3.191 -1.481 1.00 0.29 C ATOM 97 O LEU A 8 -7.662 4.066 -0.721 1.00 0.42 O ATOM 98 CB LEU A 8 -9.068 2.835 -3.163 1.00 0.33 C ATOM 99 CG LEU A 8 -9.863 1.889 -4.068 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.845 2.682 -4.917 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.931 1.076 -4.960 1.00 0.65 C ATOM 0 H LEU A 8 -8.737 0.429 -1.073 1.00 0.38 H new ATOM 0 HA LEU A 8 -7.554 1.409 -2.619 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.770 3.487 -2.643 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.446 3.472 -3.791 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.418 1.196 -3.436 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -11.405 2.001 -5.557 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.535 3.220 -4.268 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -10.299 3.394 -5.536 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.520 0.412 -5.593 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -8.347 1.750 -5.586 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.259 0.483 -4.339 1.00 0.65 H new ATOM 112 N VAL A 9 -5.955 3.080 -1.792 1.00 0.16 N ATOM 113 CA VAL A 9 -4.975 4.060 -1.351 1.00 0.14 C ATOM 114 C VAL A 9 -4.137 4.555 -2.512 1.00 0.12 C ATOM 115 O VAL A 9 -3.914 3.844 -3.490 1.00 0.15 O ATOM 116 CB VAL A 9 -4.032 3.529 -0.246 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.685 3.649 1.119 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.625 2.087 -0.515 1.00 0.15 C ATOM 0 H VAL A 9 -5.568 2.319 -2.350 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.556 4.880 -0.929 1.00 0.14 H new ATOM 0 HB VAL A 9 -3.130 4.142 -0.255 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -4.005 3.270 1.882 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.912 4.695 1.323 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.607 3.068 1.134 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.962 1.742 0.279 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.514 1.457 -0.545 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -3.106 2.028 -1.472 1.00 0.15 H new ATOM 128 N LEU A 10 -3.685 5.784 -2.394 1.00 0.11 N ATOM 129 CA LEU A 10 -2.888 6.412 -3.423 1.00 0.10 C ATOM 130 C LEU A 10 -1.431 6.499 -2.982 1.00 0.08 C ATOM 131 O LEU A 10 -1.126 7.082 -1.939 1.00 0.10 O ATOM 132 CB LEU A 10 -3.460 7.802 -3.723 1.00 0.12 C ATOM 133 CG LEU A 10 -2.486 8.811 -4.327 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.204 8.482 -5.784 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.021 10.227 -4.186 1.00 0.17 C ATOM 0 H LEU A 10 -3.860 6.376 -1.582 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.923 5.814 -4.333 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.302 7.687 -4.405 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.855 8.218 -2.796 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.547 8.748 -3.778 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.508 9.214 -6.194 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.767 7.486 -5.854 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.135 8.510 -6.350 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.311 10.929 -4.623 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -3.977 10.308 -4.703 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.159 10.460 -3.130 1.00 0.17 H new ATOM 146 N ALA A 11 -0.543 5.888 -3.755 1.00 0.07 N ATOM 147 CA ALA A 11 0.884 5.951 -3.480 1.00 0.08 C ATOM 148 C ALA A 11 1.407 7.365 -3.712 1.00 0.08 C ATOM 149 O ALA A 11 1.376 7.868 -4.839 1.00 0.10 O ATOM 150 CB ALA A 11 1.633 4.949 -4.354 1.00 0.10 C ATOM 0 H ALA A 11 -0.788 5.341 -4.580 1.00 0.07 H new ATOM 0 HA ALA A 11 1.053 5.691 -2.435 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.700 5.005 -4.139 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.273 3.942 -4.143 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.461 5.183 -5.405 1.00 0.10 H new ATOM 156 N LEU A 12 1.868 8.011 -2.647 1.00 0.11 N ATOM 157 CA LEU A 12 2.375 9.377 -2.744 1.00 0.11 C ATOM 158 C LEU A 12 3.836 9.372 -3.144 1.00 0.11 C ATOM 159 O LEU A 12 4.272 10.177 -3.966 1.00 0.11 O ATOM 160 CB LEU A 12 2.238 10.112 -1.410 1.00 0.15 C ATOM 161 CG LEU A 12 0.851 10.087 -0.774 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.917 10.690 0.620 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.145 10.845 -1.642 1.00 0.15 C ATOM 0 H LEU A 12 1.902 7.613 -1.708 1.00 0.11 H new ATOM 0 HA LEU A 12 1.783 9.891 -3.501 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.948 9.680 -0.705 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.530 11.152 -1.559 1.00 0.15 H new ATOM 0 HG LEU A 12 0.513 9.054 -0.695 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.075 10.671 1.072 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.607 10.112 1.234 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.266 11.720 0.555 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.129 10.818 -1.175 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.178 11.881 -1.747 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.198 10.380 -2.626 1.00 0.15 H new ATOM 174 N TYR A 13 4.590 8.467 -2.548 1.00 0.14 N ATOM 175 CA TYR A 13 6.016 8.383 -2.794 1.00 0.13 C ATOM 176 C TYR A 13 6.322 7.041 -3.437 1.00 0.15 C ATOM 177 O TYR A 13 5.552 6.091 -3.284 1.00 0.21 O ATOM 178 CB TYR A 13 6.809 8.524 -1.479 1.00 0.15 C ATOM 179 CG TYR A 13 6.284 9.570 -0.505 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.804 10.803 -0.931 1.00 0.20 C ATOM 181 CD2 TYR A 13 6.284 9.311 0.860 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.341 11.742 -0.027 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.825 10.244 1.768 1.00 0.25 C ATOM 184 CZ TYR A 13 5.355 11.457 1.321 1.00 0.24 C ATOM 185 OH TYR A 13 4.896 12.391 2.226 1.00 0.28 O ATOM 0 H TYR A 13 4.235 7.776 -1.887 1.00 0.14 H new ATOM 0 HA TYR A 13 6.313 9.195 -3.457 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.819 7.557 -0.976 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.843 8.767 -1.723 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.792 11.032 -1.986 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.651 8.360 1.218 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.970 12.694 -0.376 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.835 10.022 2.825 1.00 0.25 H new ATOM 0 HH TYR A 13 4.974 12.032 3.135 1.00 0.28 H new ATOM 194 N ASP A 14 7.427 6.953 -4.163 1.00 0.15 N ATOM 195 CA ASP A 14 7.810 5.699 -4.776 1.00 0.17 C ATOM 196 C ASP A 14 8.591 4.870 -3.772 1.00 0.15 C ATOM 197 O ASP A 14 9.491 5.369 -3.099 1.00 0.27 O ATOM 198 CB ASP A 14 8.603 5.925 -6.074 1.00 0.24 C ATOM 199 CG ASP A 14 9.815 6.820 -5.918 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.890 6.319 -5.528 1.00 1.47 O ATOM 201 OD2 ASP A 14 9.706 8.024 -6.236 1.00 0.97 O ATOM 0 H ASP A 14 8.065 7.729 -4.338 1.00 0.15 H new ATOM 0 HA ASP A 14 6.911 5.150 -5.059 1.00 0.17 H new ATOM 0 HB2 ASP A 14 8.927 4.959 -6.460 1.00 0.24 H new ATOM 0 HB3 ASP A 14 7.939 6.360 -6.820 1.00 0.24 H new ATOM 205 N TYR A 15 8.221 3.607 -3.649 1.00 0.10 N ATOM 206 CA TYR A 15 8.729 2.777 -2.575 1.00 0.10 C ATOM 207 C TYR A 15 9.316 1.482 -3.109 1.00 0.11 C ATOM 208 O TYR A 15 8.661 0.744 -3.851 1.00 0.18 O ATOM 209 CB TYR A 15 7.603 2.473 -1.586 1.00 0.10 C ATOM 210 CG TYR A 15 8.066 1.809 -0.311 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.791 2.520 0.630 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.763 0.481 -0.043 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.205 1.930 1.803 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.174 -0.120 1.130 1.00 0.17 C ATOM 215 CZ TYR A 15 8.900 0.609 2.049 1.00 0.19 C ATOM 216 OH TYR A 15 9.309 0.024 3.225 1.00 0.22 O ATOM 0 H TYR A 15 7.572 3.136 -4.279 1.00 0.10 H new ATOM 0 HA TYR A 15 9.526 3.321 -2.068 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.094 3.403 -1.334 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.870 1.830 -2.073 1.00 0.10 H new ATOM 0 HD1 TYR A 15 9.036 3.555 0.441 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.197 -0.091 -0.763 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.767 2.501 2.528 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.929 -1.153 1.327 1.00 0.17 H new ATOM 0 HH TYR A 15 9.857 -0.763 3.025 1.00 0.22 H new ATOM 225 N GLN A 16 10.557 1.223 -2.741 1.00 0.17 N ATOM 226 CA GLN A 16 11.205 -0.033 -3.061 1.00 0.19 C ATOM 227 C GLN A 16 11.237 -0.916 -1.820 1.00 0.19 C ATOM 228 O GLN A 16 11.888 -0.582 -0.827 1.00 0.24 O ATOM 229 CB GLN A 16 12.625 0.218 -3.593 1.00 0.25 C ATOM 230 CG GLN A 16 13.414 -1.048 -3.905 1.00 0.78 C ATOM 231 CD GLN A 16 12.666 -2.004 -4.820 1.00 0.50 C ATOM 232 OE1 GLN A 16 11.915 -2.922 -4.234 1.00 0.50 O flip ATOM 233 NE2 GLN A 16 12.768 -1.921 -6.042 1.00 0.45 N flip ATOM 0 H GLN A 16 11.140 1.874 -2.215 1.00 0.17 H new ATOM 0 HA GLN A 16 10.641 -0.543 -3.842 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.559 0.823 -4.498 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.177 0.803 -2.858 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.361 -0.774 -4.371 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.654 -1.559 -2.973 1.00 0.78 H new ATOM 0 HE21 GLN A 16 13.357 -1.199 -6.457 1.00 0.45 H new ATOM 0 HE22 GLN A 16 12.263 -2.574 -6.641 1.00 0.45 H new ATOM 240 N GLU A 17 10.494 -2.020 -1.878 1.00 0.19 N ATOM 241 CA GLU A 17 10.455 -2.993 -0.790 1.00 0.21 C ATOM 242 C GLU A 17 11.869 -3.390 -0.363 1.00 0.29 C ATOM 243 O GLU A 17 12.690 -3.797 -1.188 1.00 0.33 O ATOM 244 CB GLU A 17 9.653 -4.232 -1.217 1.00 0.20 C ATOM 245 CG GLU A 17 10.264 -5.016 -2.369 1.00 0.24 C ATOM 246 CD GLU A 17 9.327 -6.066 -2.934 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.414 -5.697 -3.710 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.514 -7.261 -2.631 1.00 0.48 O ATOM 0 H GLU A 17 9.906 -2.263 -2.675 1.00 0.19 H new ATOM 0 HA GLU A 17 9.961 -2.533 0.066 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.549 -4.895 -0.358 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.648 -3.918 -1.501 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.546 -4.324 -3.163 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.179 -5.500 -2.027 1.00 0.24 H new ATOM 253 N LYS A 18 12.161 -3.230 0.919 1.00 0.35 N ATOM 254 CA LYS A 18 13.480 -3.585 1.448 1.00 0.46 C ATOM 255 C LYS A 18 13.481 -5.028 1.948 1.00 0.44 C ATOM 256 O LYS A 18 14.530 -5.595 2.255 1.00 0.57 O ATOM 257 CB LYS A 18 13.928 -2.619 2.570 1.00 0.58 C ATOM 258 CG LYS A 18 13.625 -3.116 3.972 1.00 1.30 C ATOM 259 CD LYS A 18 13.826 -2.029 5.012 1.00 1.26 C ATOM 260 CE LYS A 18 13.324 -2.474 6.375 1.00 2.20 C ATOM 261 NZ LYS A 18 11.846 -2.644 6.398 1.00 3.04 N ATOM 0 H LYS A 18 11.511 -2.860 1.612 1.00 0.35 H new ATOM 0 HA LYS A 18 14.199 -3.493 0.634 1.00 0.46 H new ATOM 0 HB2 LYS A 18 15.001 -2.448 2.481 1.00 0.58 H new ATOM 0 HB3 LYS A 18 13.438 -1.656 2.423 1.00 0.58 H new ATOM 0 HG2 LYS A 18 12.597 -3.475 4.016 1.00 1.30 H new ATOM 0 HG3 LYS A 18 14.269 -3.964 4.204 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.884 -1.775 5.076 1.00 1.26 H new ATOM 0 HD3 LYS A 18 13.299 -1.126 4.704 1.00 1.26 H new ATOM 0 HE2 LYS A 18 13.801 -3.415 6.647 1.00 2.20 H new ATOM 0 HE3 LYS A 18 13.616 -1.740 7.126 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 11.548 -2.964 7.341 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 11.389 -1.736 6.180 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 11.567 -3.351 5.688 1.00 3.04 H new ATOM 271 N SER A 19 12.300 -5.618 2.016 1.00 0.39 N ATOM 272 CA SER A 19 12.156 -6.996 2.443 1.00 0.40 C ATOM 273 C SER A 19 11.025 -7.643 1.648 1.00 0.36 C ATOM 274 O SER A 19 10.122 -6.941 1.192 1.00 0.29 O ATOM 275 CB SER A 19 11.878 -7.045 3.955 1.00 0.42 C ATOM 276 OG SER A 19 10.648 -6.414 4.276 1.00 0.85 O ATOM 0 H SER A 19 11.421 -5.158 1.778 1.00 0.39 H new ATOM 0 HA SER A 19 13.076 -7.550 2.255 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.854 -8.082 4.289 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.691 -6.556 4.492 1.00 0.42 H new ATOM 0 HG SER A 19 10.788 -5.448 4.361 1.00 0.85 H new ATOM 281 N PRO A 20 11.065 -8.972 1.435 1.00 0.45 N ATOM 282 CA PRO A 20 10.016 -9.692 0.689 1.00 0.48 C ATOM 283 C PRO A 20 8.617 -9.540 1.297 1.00 0.42 C ATOM 284 O PRO A 20 7.622 -9.869 0.653 1.00 0.66 O ATOM 285 CB PRO A 20 10.462 -11.159 0.749 1.00 0.62 C ATOM 286 CG PRO A 20 11.465 -11.220 1.847 1.00 0.63 C ATOM 287 CD PRO A 20 12.143 -9.880 1.857 1.00 0.56 C ATOM 0 HA PRO A 20 9.920 -9.296 -0.322 1.00 0.48 H new ATOM 0 HB2 PRO A 20 9.618 -11.819 0.950 1.00 0.62 H new ATOM 0 HB3 PRO A 20 10.896 -11.477 -0.199 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.985 -11.422 2.804 1.00 0.63 H new ATOM 0 HG3 PRO A 20 12.184 -12.021 1.676 1.00 0.63 H new ATOM 0 HD2 PRO A 20 12.523 -9.626 2.846 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.990 -9.849 1.172 1.00 0.56 H new ATOM 292 N ALA A 21 8.545 -9.050 2.530 1.00 0.28 N ATOM 293 CA ALA A 21 7.263 -8.823 3.193 1.00 0.24 C ATOM 294 C ALA A 21 6.691 -7.462 2.803 1.00 0.20 C ATOM 295 O ALA A 21 5.540 -7.143 3.102 1.00 0.28 O ATOM 296 CB ALA A 21 7.421 -8.923 4.703 1.00 0.27 C ATOM 0 H ALA A 21 9.359 -8.802 3.092 1.00 0.28 H new ATOM 0 HA ALA A 21 6.565 -9.594 2.867 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.457 -8.751 5.182 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.785 -9.916 4.966 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.134 -8.173 5.045 1.00 0.27 H new ATOM 302 N GLU A 22 7.511 -6.666 2.136 1.00 0.13 N ATOM 303 CA GLU A 22 7.106 -5.359 1.651 1.00 0.13 C ATOM 304 C GLU A 22 6.714 -5.456 0.186 1.00 0.16 C ATOM 305 O GLU A 22 6.857 -6.514 -0.430 1.00 0.26 O ATOM 306 CB GLU A 22 8.253 -4.367 1.815 1.00 0.15 C ATOM 307 CG GLU A 22 8.542 -3.994 3.250 1.00 0.19 C ATOM 308 CD GLU A 22 9.897 -3.341 3.414 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.199 -2.378 2.679 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.673 -3.795 4.280 1.00 0.47 O ATOM 0 H GLU A 22 8.477 -6.909 1.916 1.00 0.13 H new ATOM 0 HA GLU A 22 6.250 -5.012 2.230 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.154 -4.792 1.372 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.020 -3.462 1.255 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.769 -3.315 3.609 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.495 -4.888 3.872 1.00 0.19 H new ATOM 315 N VAL A 23 6.214 -4.367 -0.377 1.00 0.15 N ATOM 316 CA VAL A 23 5.887 -4.353 -1.793 1.00 0.20 C ATOM 317 C VAL A 23 6.539 -3.165 -2.493 1.00 0.16 C ATOM 318 O VAL A 23 6.738 -2.101 -1.901 1.00 0.19 O ATOM 319 CB VAL A 23 4.350 -4.341 -2.049 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.580 -4.632 -0.779 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.886 -3.028 -2.652 1.00 0.96 C ATOM 0 H VAL A 23 6.028 -3.494 0.116 1.00 0.15 H new ATOM 0 HA VAL A 23 6.285 -5.278 -2.211 1.00 0.20 H new ATOM 0 HB VAL A 23 4.146 -5.132 -2.770 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.511 -4.617 -0.990 1.00 1.19 H new ATOM 0 HG12 VAL A 23 3.861 -5.615 -0.400 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.813 -3.875 -0.031 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.809 -3.063 -2.814 1.00 0.96 H new ATOM 0 HG22 VAL A 23 4.124 -2.211 -1.971 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.391 -2.866 -3.604 1.00 0.96 H new ATOM 331 N THR A 24 6.901 -3.378 -3.745 1.00 0.17 N ATOM 332 CA THR A 24 7.405 -2.314 -4.596 1.00 0.16 C ATOM 333 C THR A 24 6.240 -1.574 -5.243 1.00 0.13 C ATOM 334 O THR A 24 5.440 -2.171 -5.967 1.00 0.16 O ATOM 335 CB THR A 24 8.327 -2.868 -5.701 1.00 0.23 C ATOM 336 OG1 THR A 24 9.334 -3.704 -5.119 1.00 0.29 O ATOM 337 CG2 THR A 24 8.994 -1.740 -6.477 1.00 0.24 C ATOM 0 H THR A 24 6.854 -4.290 -4.200 1.00 0.17 H new ATOM 0 HA THR A 24 7.982 -1.632 -3.972 1.00 0.16 H new ATOM 0 HB THR A 24 7.716 -3.449 -6.391 1.00 0.23 H new ATOM 0 HG1 THR A 24 10.114 -3.160 -4.881 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.638 -2.161 -7.249 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.230 -1.117 -6.942 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.592 -1.134 -5.796 1.00 0.24 H new ATOM 345 N MET A 25 6.137 -0.283 -4.975 1.00 0.12 N ATOM 346 CA MET A 25 5.055 0.519 -5.518 1.00 0.12 C ATOM 347 C MET A 25 5.599 1.820 -6.085 1.00 0.11 C ATOM 348 O MET A 25 6.550 2.395 -5.546 1.00 0.15 O ATOM 349 CB MET A 25 4.000 0.821 -4.439 1.00 0.12 C ATOM 350 CG MET A 25 4.465 1.818 -3.383 1.00 0.10 C ATOM 351 SD MET A 25 3.223 2.141 -2.118 1.00 0.14 S ATOM 352 CE MET A 25 4.048 3.415 -1.169 1.00 0.15 C ATOM 0 H MET A 25 6.790 0.232 -4.384 1.00 0.12 H new ATOM 0 HA MET A 25 4.580 -0.050 -6.317 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.102 1.209 -4.921 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.720 -0.111 -3.947 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.369 1.438 -2.907 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.731 2.756 -3.870 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.316 4.149 -0.831 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.537 2.966 -0.305 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.794 3.908 -1.793 1.00 0.15 H new ATOM 360 N LYS A 26 5.018 2.270 -7.179 1.00 0.14 N ATOM 361 CA LYS A 26 5.386 3.549 -7.752 1.00 0.18 C ATOM 362 C LYS A 26 4.296 4.572 -7.486 1.00 0.15 C ATOM 363 O LYS A 26 3.110 4.287 -7.650 1.00 0.17 O ATOM 364 CB LYS A 26 5.658 3.421 -9.253 1.00 0.29 C ATOM 365 CG LYS A 26 7.056 2.921 -9.596 1.00 1.03 C ATOM 366 CD LYS A 26 8.110 3.994 -9.346 1.00 0.91 C ATOM 367 CE LYS A 26 9.500 3.530 -9.755 1.00 1.19 C ATOM 368 NZ LYS A 26 9.953 2.347 -8.977 1.00 1.82 N ATOM 0 H LYS A 26 4.290 1.770 -7.689 1.00 0.14 H new ATOM 0 HA LYS A 26 6.307 3.888 -7.277 1.00 0.18 H new ATOM 0 HB2 LYS A 26 4.925 2.741 -9.687 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.507 4.393 -9.722 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.285 2.039 -8.998 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.088 2.615 -10.642 1.00 1.03 H new ATOM 0 HD2 LYS A 26 7.850 4.895 -9.902 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.113 4.261 -8.289 1.00 0.91 H new ATOM 0 HE2 LYS A 26 9.501 3.285 -10.817 1.00 1.19 H new ATOM 0 HE3 LYS A 26 10.209 4.346 -9.616 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 10.946 2.141 -9.206 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.866 2.546 -7.960 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 9.364 1.525 -9.220 1.00 1.82 H new ATOM 378 N LYS A 27 4.704 5.752 -7.041 1.00 0.16 N ATOM 379 CA LYS A 27 3.760 6.813 -6.720 1.00 0.14 C ATOM 380 C LYS A 27 2.893 7.153 -7.921 1.00 0.13 C ATOM 381 O LYS A 27 3.323 7.047 -9.072 1.00 0.15 O ATOM 382 CB LYS A 27 4.472 8.067 -6.200 1.00 0.17 C ATOM 383 CG LYS A 27 5.092 8.958 -7.264 1.00 0.20 C ATOM 384 CD LYS A 27 6.408 8.406 -7.790 1.00 0.36 C ATOM 385 CE LYS A 27 7.252 9.488 -8.438 1.00 0.94 C ATOM 386 NZ LYS A 27 8.656 9.043 -8.629 1.00 1.04 N ATOM 0 H LYS A 27 5.683 5.999 -6.894 1.00 0.16 H new ATOM 0 HA LYS A 27 3.116 6.441 -5.923 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.757 8.658 -5.628 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.256 7.758 -5.508 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.392 9.071 -8.092 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.258 9.952 -6.849 1.00 0.20 H new ATOM 0 HD2 LYS A 27 6.965 7.952 -6.971 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.208 7.617 -8.515 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.821 9.759 -9.402 1.00 0.94 H new ATOM 0 HE3 LYS A 27 7.235 10.384 -7.818 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 9.245 9.857 -8.897 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 9.014 8.634 -7.742 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.694 8.326 -9.381 1.00 1.04 H new ATOM 396 N GLY A 28 1.666 7.543 -7.640 1.00 0.13 N ATOM 397 CA GLY A 28 0.713 7.813 -8.692 1.00 0.15 C ATOM 398 C GLY A 28 -0.244 6.657 -8.892 1.00 0.14 C ATOM 399 O GLY A 28 -1.384 6.850 -9.319 1.00 0.21 O ATOM 0 H GLY A 28 1.308 7.679 -6.695 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.149 8.714 -8.450 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.245 8.010 -9.623 1.00 0.15 H new ATOM 403 N ASP A 29 0.216 5.451 -8.575 1.00 0.13 N ATOM 404 CA ASP A 29 -0.606 4.253 -8.718 1.00 0.14 C ATOM 405 C ASP A 29 -1.637 4.155 -7.604 1.00 0.13 C ATOM 406 O ASP A 29 -1.396 4.593 -6.475 1.00 0.20 O ATOM 407 CB ASP A 29 0.258 2.990 -8.717 1.00 0.18 C ATOM 408 CG ASP A 29 0.943 2.737 -10.046 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.261 2.303 -10.998 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.168 2.955 -10.145 1.00 0.87 O ATOM 0 H ASP A 29 1.155 5.277 -8.217 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.124 4.333 -9.674 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.014 3.074 -7.936 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.365 2.131 -8.467 1.00 0.18 H new ATOM 414 N ILE A 30 -2.791 3.588 -7.933 1.00 0.11 N ATOM 415 CA ILE A 30 -3.839 3.346 -6.952 1.00 0.11 C ATOM 416 C ILE A 30 -3.770 1.896 -6.482 1.00 0.11 C ATOM 417 O ILE A 30 -3.898 0.968 -7.284 1.00 0.18 O ATOM 418 CB ILE A 30 -5.241 3.624 -7.541 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.284 4.999 -8.226 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.309 3.529 -6.456 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.884 6.149 -7.328 1.00 0.30 C ATOM 0 H ILE A 30 -3.025 3.286 -8.879 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.680 4.024 -6.114 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.449 2.864 -8.294 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.623 4.982 -9.093 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.293 5.176 -8.598 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.288 3.728 -6.891 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.300 2.528 -6.024 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.102 4.263 -5.677 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -4.941 7.083 -7.886 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.559 6.195 -6.474 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.863 5.998 -6.976 1.00 0.30 H new ATOM 432 N LEU A 31 -3.550 1.703 -5.191 1.00 0.11 N ATOM 433 CA LEU A 31 -3.387 0.364 -4.643 1.00 0.11 C ATOM 434 C LEU A 31 -4.635 -0.039 -3.874 1.00 0.12 C ATOM 435 O LEU A 31 -5.444 0.812 -3.493 1.00 0.15 O ATOM 436 CB LEU A 31 -2.188 0.284 -3.688 1.00 0.12 C ATOM 437 CG LEU A 31 -1.028 1.253 -3.935 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.125 0.874 -3.033 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.570 1.248 -5.385 1.00 0.14 C ATOM 0 H LEU A 31 -3.480 2.454 -4.504 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.217 -0.309 -5.483 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.553 0.446 -2.674 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.793 -0.731 -3.726 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.376 2.262 -3.712 1.00 0.14 H new ATOM 0 HD11 LEU A 31 0.958 1.557 -3.200 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.192 0.936 -1.992 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.442 -0.145 -3.256 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.254 1.951 -5.509 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.237 0.247 -5.658 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.398 1.543 -6.029 1.00 0.14 H new ATOM 450 N THR A 32 -4.783 -1.330 -3.634 1.00 0.14 N ATOM 451 CA THR A 32 -5.857 -1.825 -2.796 1.00 0.17 C ATOM 452 C THR A 32 -5.383 -1.928 -1.350 1.00 0.14 C ATOM 453 O THR A 32 -4.319 -2.486 -1.076 1.00 0.16 O ATOM 454 CB THR A 32 -6.358 -3.199 -3.282 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.877 -3.072 -4.611 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.435 -3.750 -2.358 1.00 0.28 C ATOM 0 H THR A 32 -4.171 -2.055 -4.009 1.00 0.14 H new ATOM 0 HA THR A 32 -6.686 -1.120 -2.858 1.00 0.17 H new ATOM 0 HB THR A 32 -5.519 -3.895 -3.276 1.00 0.25 H new ATOM 0 HG1 THR A 32 -7.195 -3.945 -4.923 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.769 -4.720 -2.726 1.00 0.28 H new ATOM 0 HG22 THR A 32 -7.029 -3.864 -1.353 1.00 0.28 H new ATOM 0 HG23 THR A 32 -8.279 -3.061 -2.332 1.00 0.28 H new ATOM 464 N LEU A 33 -6.168 -1.374 -0.439 1.00 0.14 N ATOM 465 CA LEU A 33 -5.829 -1.372 0.971 1.00 0.15 C ATOM 466 C LEU A 33 -6.373 -2.629 1.643 1.00 0.16 C ATOM 467 O LEU A 33 -7.581 -2.842 1.714 1.00 0.30 O ATOM 468 CB LEU A 33 -6.394 -0.131 1.663 1.00 0.21 C ATOM 469 CG LEU A 33 -5.411 0.659 2.520 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.157 1.648 3.399 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.545 -0.260 3.364 1.00 0.21 C ATOM 0 H LEU A 33 -7.053 -0.916 -0.657 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.743 -1.356 1.061 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -6.798 0.535 0.900 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.229 -0.438 2.292 1.00 0.21 H new ATOM 0 HG LEU A 33 -4.750 1.211 1.851 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.444 2.206 4.006 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.719 2.340 2.772 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.844 1.109 4.051 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.856 0.337 3.962 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.179 -0.853 4.024 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.978 -0.925 2.713 1.00 0.21 H new ATOM 482 N LEU A 34 -5.468 -3.442 2.140 1.00 0.10 N ATOM 483 CA LEU A 34 -5.809 -4.714 2.751 1.00 0.11 C ATOM 484 C LEU A 34 -5.830 -4.604 4.273 1.00 0.13 C ATOM 485 O LEU A 34 -6.509 -5.367 4.955 1.00 0.23 O ATOM 486 CB LEU A 34 -4.785 -5.753 2.305 1.00 0.12 C ATOM 487 CG LEU A 34 -4.767 -6.021 0.795 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.650 -6.981 0.440 1.00 0.19 C ATOM 489 CD2 LEU A 34 -6.105 -6.567 0.311 1.00 0.17 C ATOM 0 H LEU A 34 -4.468 -3.241 2.133 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.808 -5.013 2.433 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.793 -5.423 2.615 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.986 -6.690 2.825 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.590 -5.071 0.292 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.652 -7.160 -0.635 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.693 -6.550 0.734 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.800 -7.924 0.965 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -6.058 -6.746 -0.763 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -6.324 -7.503 0.825 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.892 -5.843 0.524 1.00 0.17 H new ATOM 500 N ASN A 35 -5.068 -3.656 4.799 1.00 0.10 N ATOM 501 CA ASN A 35 -5.012 -3.424 6.235 1.00 0.13 C ATOM 502 C ASN A 35 -4.585 -1.996 6.528 1.00 0.15 C ATOM 503 O ASN A 35 -3.530 -1.554 6.079 1.00 0.16 O ATOM 504 CB ASN A 35 -4.045 -4.418 6.896 1.00 0.15 C ATOM 505 CG ASN A 35 -3.361 -3.873 8.142 1.00 0.18 C ATOM 506 OD1 ASN A 35 -2.254 -3.162 7.956 1.00 0.23 O flip ATOM 507 ND2 ASN A 35 -3.840 -4.058 9.260 1.00 0.18 N flip ATOM 0 H ASN A 35 -4.477 -3.032 4.249 1.00 0.10 H new ATOM 0 HA ASN A 35 -6.008 -3.577 6.650 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.593 -5.323 7.160 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.283 -4.706 6.171 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -4.692 -4.609 9.365 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -3.386 -3.660 10.082 1.00 0.18 H new ATOM 513 N SER A 36 -5.416 -1.279 7.266 1.00 0.20 N ATOM 514 CA SER A 36 -5.071 0.053 7.727 1.00 0.24 C ATOM 515 C SER A 36 -5.280 0.159 9.229 1.00 0.31 C ATOM 516 O SER A 36 -5.226 1.246 9.805 1.00 0.41 O ATOM 517 CB SER A 36 -5.913 1.091 6.993 1.00 0.29 C ATOM 518 OG SER A 36 -7.292 0.749 7.024 1.00 0.74 O ATOM 0 H SER A 36 -6.339 -1.600 7.559 1.00 0.20 H new ATOM 0 HA SER A 36 -4.019 0.243 7.513 1.00 0.24 H new ATOM 0 HB2 SER A 36 -5.768 2.070 7.450 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.578 1.169 5.959 1.00 0.29 H new ATOM 0 HG SER A 36 -7.736 1.108 6.227 1.00 0.74 H new ATOM 523 N THR A 37 -5.503 -0.985 9.860 1.00 0.30 N ATOM 524 CA THR A 37 -5.753 -1.029 11.289 1.00 0.38 C ATOM 525 C THR A 37 -4.435 -1.167 12.053 1.00 0.38 C ATOM 526 O THR A 37 -4.406 -1.124 13.282 1.00 0.49 O ATOM 527 CB THR A 37 -6.721 -2.183 11.652 1.00 0.43 C ATOM 528 OG1 THR A 37 -7.146 -2.068 13.016 1.00 0.53 O ATOM 529 CG2 THR A 37 -6.063 -3.539 11.434 1.00 0.41 C ATOM 0 H THR A 37 -5.515 -1.896 9.401 1.00 0.30 H new ATOM 0 HA THR A 37 -6.229 -0.093 11.581 1.00 0.38 H new ATOM 0 HB THR A 37 -7.589 -2.108 10.997 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.397 -1.757 13.567 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.765 -4.330 11.697 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.777 -3.640 10.387 1.00 0.41 H new ATOM 0 HG23 THR A 37 -5.176 -3.618 12.062 1.00 0.41 H new ATOM 537 N ASN A 38 -3.344 -1.325 11.309 1.00 0.35 N ATOM 538 CA ASN A 38 -2.020 -1.372 11.911 1.00 0.36 C ATOM 539 C ASN A 38 -1.442 0.036 11.974 1.00 0.41 C ATOM 540 O ASN A 38 -1.615 0.827 11.049 1.00 0.61 O ATOM 541 CB ASN A 38 -1.082 -2.293 11.118 1.00 0.33 C ATOM 542 CG ASN A 38 0.226 -2.543 11.845 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.296 -2.462 13.070 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.264 -2.869 11.099 1.00 0.35 N ATOM 0 H ASN A 38 -3.352 -1.422 10.294 1.00 0.35 H new ATOM 0 HA ASN A 38 -2.111 -1.777 12.919 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.581 -3.245 10.933 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.875 -1.847 10.145 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.165 -3.064 11.536 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.166 -2.926 10.085 1.00 0.35 H new ATOM 550 N LYS A 39 -0.772 0.342 13.072 1.00 0.39 N ATOM 551 CA LYS A 39 -0.254 1.687 13.315 1.00 0.49 C ATOM 552 C LYS A 39 0.958 2.010 12.442 1.00 0.43 C ATOM 553 O LYS A 39 1.264 3.178 12.215 1.00 0.51 O ATOM 554 CB LYS A 39 0.124 1.871 14.800 1.00 0.64 C ATOM 555 CG LYS A 39 1.361 1.088 15.241 1.00 0.69 C ATOM 556 CD LYS A 39 1.805 1.459 16.638 1.00 0.97 C ATOM 557 CE LYS A 39 2.949 0.571 17.097 1.00 1.29 C ATOM 558 NZ LYS A 39 4.059 0.527 16.107 1.00 1.87 N ATOM 0 H LYS A 39 -0.571 -0.325 13.817 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.055 2.378 13.052 1.00 0.49 H new ATOM 0 HB2 LYS A 39 0.294 2.931 14.990 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -0.722 1.568 15.417 1.00 0.64 H new ATOM 0 HG2 LYS A 39 1.146 0.020 15.202 1.00 0.69 H new ATOM 0 HG3 LYS A 39 2.176 1.275 14.541 1.00 0.69 H new ATOM 0 HD2 LYS A 39 2.118 2.503 16.659 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.966 1.364 17.328 1.00 0.97 H new ATOM 0 HE2 LYS A 39 3.330 0.936 18.051 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.577 -0.439 17.268 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 4.968 0.461 16.608 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 3.942 -0.302 15.491 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 4.044 1.392 15.530 1.00 1.87 H new ATOM 568 N ASP A 40 1.647 0.992 11.951 1.00 0.36 N ATOM 569 CA ASP A 40 2.903 1.202 11.266 1.00 0.39 C ATOM 570 C ASP A 40 2.887 0.652 9.842 1.00 0.31 C ATOM 571 O ASP A 40 2.939 1.413 8.874 1.00 0.36 O ATOM 572 CB ASP A 40 4.038 0.590 12.106 1.00 0.48 C ATOM 573 CG ASP A 40 3.718 -0.791 12.669 1.00 1.00 C ATOM 574 OD1 ASP A 40 3.685 -1.774 11.906 1.00 1.92 O ATOM 575 OD2 ASP A 40 3.515 -0.897 13.897 1.00 1.37 O ATOM 0 H ASP A 40 1.355 0.017 12.016 1.00 0.36 H new ATOM 0 HA ASP A 40 3.071 2.274 11.163 1.00 0.39 H new ATOM 0 HB2 ASP A 40 4.935 0.521 11.491 1.00 0.48 H new ATOM 0 HB3 ASP A 40 4.269 1.263 12.932 1.00 0.48 H new ATOM 579 N TRP A 41 2.817 -0.656 9.715 1.00 0.25 N ATOM 580 CA TRP A 41 2.857 -1.296 8.412 1.00 0.20 C ATOM 581 C TRP A 41 1.459 -1.614 7.908 1.00 0.18 C ATOM 582 O TRP A 41 0.745 -2.434 8.486 1.00 0.25 O ATOM 583 CB TRP A 41 3.689 -2.576 8.476 1.00 0.23 C ATOM 584 CG TRP A 41 5.158 -2.325 8.643 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.859 -2.322 9.812 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.105 -2.036 7.608 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.182 -2.049 9.570 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.358 -1.870 8.226 1.00 0.25 C ATOM 589 CE3 TRP A 41 6.018 -1.901 6.220 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.511 -1.578 7.503 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.166 -1.612 5.506 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.396 -1.453 6.150 1.00 0.19 C ATOM 0 H TRP A 41 2.732 -1.302 10.500 1.00 0.25 H new ATOM 0 HA TRP A 41 3.320 -0.599 7.714 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.336 -3.188 9.306 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.528 -3.151 7.564 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.435 -2.508 10.788 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.914 -1.989 10.277 1.00 0.33 H new ATOM 0 HE3 TRP A 41 5.071 -2.020 5.714 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.464 -1.455 7.997 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 7.111 -1.507 4.432 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.274 -1.226 5.564 1.00 0.19 H new ATOM 602 N TRP A 42 1.073 -0.959 6.834 1.00 0.11 N ATOM 603 CA TRP A 42 -0.197 -1.236 6.198 1.00 0.10 C ATOM 604 C TRP A 42 -0.017 -2.314 5.147 1.00 0.09 C ATOM 605 O TRP A 42 1.088 -2.536 4.666 1.00 0.13 O ATOM 606 CB TRP A 42 -0.773 0.025 5.561 1.00 0.12 C ATOM 607 CG TRP A 42 -1.339 1.001 6.548 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.260 0.951 7.907 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.068 2.180 6.235 1.00 0.17 C ATOM 610 NE1 TRP A 42 -1.889 2.041 8.458 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.396 2.814 7.447 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.467 2.756 5.038 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.107 4.010 7.490 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.176 3.945 5.074 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.487 4.564 6.296 1.00 0.30 C ATOM 0 H TRP A 42 1.623 -0.228 6.382 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.897 -1.583 6.958 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.009 0.519 4.985 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.555 -0.260 4.858 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.773 0.168 8.470 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -1.966 2.242 9.455 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.229 2.286 4.095 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.350 4.484 8.430 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.494 4.403 4.149 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.036 5.494 6.294 1.00 0.30 H new ATOM 625 N LYS A 43 -1.098 -2.972 4.786 1.00 0.08 N ATOM 626 CA LYS A 43 -1.033 -4.043 3.808 1.00 0.09 C ATOM 627 C LYS A 43 -1.712 -3.570 2.546 1.00 0.08 C ATOM 628 O LYS A 43 -2.838 -3.089 2.601 1.00 0.08 O ATOM 629 CB LYS A 43 -1.708 -5.314 4.333 1.00 0.11 C ATOM 630 CG LYS A 43 -1.186 -6.590 3.694 1.00 0.16 C ATOM 631 CD LYS A 43 -1.835 -7.817 4.323 1.00 0.20 C ATOM 632 CE LYS A 43 -1.417 -9.113 3.637 1.00 0.25 C ATOM 633 NZ LYS A 43 0.012 -9.450 3.873 1.00 1.07 N ATOM 0 H LYS A 43 -2.032 -2.787 5.153 1.00 0.08 H new ATOM 0 HA LYS A 43 0.010 -4.290 3.607 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.563 -5.373 5.412 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.782 -5.243 4.159 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -1.389 -6.575 2.623 1.00 0.16 H new ATOM 0 HG3 LYS A 43 -0.104 -6.645 3.813 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -1.567 -7.865 5.378 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.919 -7.716 4.274 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -2.043 -9.929 3.998 1.00 0.25 H new ATOM 0 HE3 LYS A 43 -1.594 -9.026 2.565 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 0.244 -10.339 3.385 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 0.614 -8.686 3.505 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 0.178 -9.561 4.894 1.00 1.07 H new ATOM 643 N VAL A 44 -1.023 -3.664 1.426 1.00 0.11 N ATOM 644 CA VAL A 44 -1.571 -3.210 0.158 1.00 0.12 C ATOM 645 C VAL A 44 -1.253 -4.204 -0.942 1.00 0.13 C ATOM 646 O VAL A 44 -0.269 -4.943 -0.858 1.00 0.20 O ATOM 647 CB VAL A 44 -1.031 -1.818 -0.251 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.488 -0.746 0.727 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.484 -1.839 -0.351 1.00 0.13 C ATOM 0 H VAL A 44 -0.081 -4.051 1.366 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.650 -3.131 0.294 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.438 -1.575 -1.233 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.095 0.222 0.416 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.577 -0.707 0.742 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.120 -0.983 1.725 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.843 -0.851 -0.640 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.909 -2.112 0.615 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.789 -2.569 -1.100 1.00 0.13 H new ATOM 659 N GLU A 45 -2.094 -4.236 -1.956 1.00 0.16 N ATOM 660 CA GLU A 45 -1.868 -5.097 -3.098 1.00 0.17 C ATOM 661 C GLU A 45 -1.554 -4.261 -4.326 1.00 0.17 C ATOM 662 O GLU A 45 -2.357 -3.417 -4.739 1.00 0.18 O ATOM 663 CB GLU A 45 -3.082 -5.972 -3.373 1.00 0.24 C ATOM 664 CG GLU A 45 -2.837 -7.003 -4.466 1.00 0.36 C ATOM 665 CD GLU A 45 -4.081 -7.773 -4.844 1.00 0.54 C ATOM 666 OE1 GLU A 45 -4.871 -7.263 -5.659 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.264 -8.900 -4.345 1.00 0.63 O ATOM 0 H GLU A 45 -2.943 -3.673 -2.012 1.00 0.16 H new ATOM 0 HA GLU A 45 -1.021 -5.744 -2.870 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.369 -6.485 -2.455 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.922 -5.339 -3.660 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.445 -6.500 -5.350 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.071 -7.703 -4.132 1.00 0.36 H new ATOM 672 N VAL A 46 -0.387 -4.495 -4.896 1.00 0.20 N ATOM 673 CA VAL A 46 0.059 -3.775 -6.079 1.00 0.23 C ATOM 674 C VAL A 46 0.618 -4.793 -7.064 1.00 0.32 C ATOM 675 O VAL A 46 1.254 -5.750 -6.635 1.00 0.39 O ATOM 676 CB VAL A 46 1.149 -2.730 -5.731 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.063 -1.511 -6.635 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.065 -2.313 -4.273 1.00 0.25 C ATOM 0 H VAL A 46 0.279 -5.188 -4.555 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.784 -3.235 -6.510 1.00 0.23 H new ATOM 0 HB VAL A 46 2.115 -3.206 -5.898 1.00 0.24 H new ATOM 0 HG11 VAL A 46 1.842 -0.800 -6.362 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.198 -1.817 -7.672 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.086 -1.041 -6.520 1.00 0.27 H new ATOM 0 HG21 VAL A 46 1.842 -1.579 -4.059 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.087 -1.874 -4.076 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.205 -3.186 -3.636 1.00 0.25 H new ATOM 688 N ASN A 47 0.355 -4.594 -8.362 1.00 0.46 N ATOM 689 CA ASN A 47 0.743 -5.530 -9.431 1.00 0.62 C ATOM 690 C ASN A 47 0.219 -6.944 -9.152 1.00 0.56 C ATOM 691 O ASN A 47 -0.874 -7.295 -9.599 1.00 0.64 O ATOM 692 CB ASN A 47 2.273 -5.511 -9.759 1.00 0.79 C ATOM 693 CG ASN A 47 3.219 -5.738 -8.578 1.00 0.78 C ATOM 694 OD1 ASN A 47 3.504 -6.877 -8.200 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.748 -4.661 -8.011 1.00 0.84 N ATOM 0 H ASN A 47 -0.139 -3.770 -8.706 1.00 0.46 H new ATOM 0 HA ASN A 47 0.258 -5.173 -10.340 1.00 0.62 H new ATOM 0 HB2 ASN A 47 2.472 -6.276 -10.510 1.00 0.79 H new ATOM 0 HB3 ASN A 47 2.515 -4.549 -10.212 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.409 -4.763 -7.241 1.00 0.84 H new ATOM 0 HD22 ASN A 47 3.493 -3.732 -8.345 1.00 0.84 H new ATOM 701 N ASP A 48 0.968 -7.743 -8.414 1.00 0.53 N ATOM 702 CA ASP A 48 0.515 -9.067 -8.010 1.00 0.55 C ATOM 703 C ASP A 48 1.040 -9.395 -6.621 1.00 0.54 C ATOM 704 O ASP A 48 0.866 -10.505 -6.118 1.00 0.72 O ATOM 705 CB ASP A 48 0.968 -10.146 -9.004 1.00 0.68 C ATOM 706 CG ASP A 48 2.470 -10.376 -8.999 1.00 1.24 C ATOM 707 OD1 ASP A 48 2.977 -11.064 -8.085 1.00 1.63 O ATOM 708 OD2 ASP A 48 3.153 -9.884 -9.915 1.00 2.13 O ATOM 0 H ASP A 48 1.900 -7.498 -8.079 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.575 -9.056 -7.997 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.463 -11.083 -8.768 1.00 0.68 H new ATOM 0 HB3 ASP A 48 0.655 -9.860 -10.008 1.00 0.68 H new ATOM 712 N ARG A 49 1.672 -8.415 -5.995 1.00 0.43 N ATOM 713 CA ARG A 49 2.310 -8.623 -4.713 1.00 0.48 C ATOM 714 C ARG A 49 1.586 -7.839 -3.631 1.00 0.34 C ATOM 715 O ARG A 49 1.540 -6.607 -3.664 1.00 0.31 O ATOM 716 CB ARG A 49 3.782 -8.207 -4.793 1.00 0.65 C ATOM 717 CG ARG A 49 4.594 -8.539 -3.549 1.00 1.12 C ATOM 718 CD ARG A 49 6.030 -8.914 -3.896 1.00 1.33 C ATOM 719 NE ARG A 49 6.777 -7.810 -4.510 1.00 1.21 N ATOM 720 CZ ARG A 49 7.140 -7.771 -5.792 1.00 1.15 C ATOM 721 NH1 ARG A 49 6.739 -8.714 -6.637 1.00 1.54 N ATOM 722 NH2 ARG A 49 7.902 -6.781 -6.225 1.00 1.51 N ATOM 0 H ARG A 49 1.755 -7.466 -6.359 1.00 0.43 H new ATOM 0 HA ARG A 49 2.260 -9.681 -4.456 1.00 0.48 H new ATOM 0 HB2 ARG A 49 4.240 -8.696 -5.653 1.00 0.65 H new ATOM 0 HB3 ARG A 49 3.835 -7.133 -4.972 1.00 0.65 H new ATOM 0 HG2 ARG A 49 4.594 -7.682 -2.875 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.121 -9.364 -3.015 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.545 -9.235 -2.991 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.023 -9.765 -4.578 1.00 1.33 H new ATOM 0 HE ARG A 49 7.035 -7.021 -3.917 1.00 1.21 H new ATOM 0 HH11 ARG A 49 6.148 -9.477 -6.307 1.00 1.54 H new ATOM 0 HH12 ARG A 49 7.022 -8.675 -7.616 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.208 -6.053 -5.579 1.00 1.51 H new ATOM 0 HH22 ARG A 49 8.183 -6.745 -7.205 1.00 1.51 H new ATOM 733 N GLN A 50 1.008 -8.557 -2.684 1.00 0.32 N ATOM 734 CA GLN A 50 0.285 -7.925 -1.599 1.00 0.28 C ATOM 735 C GLN A 50 1.025 -8.127 -0.278 1.00 0.29 C ATOM 736 O GLN A 50 1.057 -9.221 0.288 1.00 0.61 O ATOM 737 CB GLN A 50 -1.163 -8.440 -1.528 1.00 0.45 C ATOM 738 CG GLN A 50 -1.301 -9.947 -1.409 1.00 0.79 C ATOM 739 CD GLN A 50 -2.206 -10.348 -0.266 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.759 -10.487 0.870 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.475 -10.566 -0.556 1.00 1.90 N ATOM 0 H GLN A 50 1.026 -9.576 -2.646 1.00 0.32 H new ATOM 0 HA GLN A 50 0.235 -6.853 -1.791 1.00 0.28 H new ATOM 0 HB2 GLN A 50 -1.657 -7.976 -0.674 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.694 -8.111 -2.421 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.696 -10.349 -2.342 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.316 -10.390 -1.263 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.809 -10.440 -1.512 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -4.122 -10.861 0.175 1.00 1.90 H new ATOM 748 N GLY A 51 1.635 -7.055 0.189 1.00 0.16 N ATOM 749 CA GLY A 51 2.432 -7.106 1.396 1.00 0.14 C ATOM 750 C GLY A 51 2.296 -5.831 2.196 1.00 0.13 C ATOM 751 O GLY A 51 1.230 -5.219 2.205 1.00 0.18 O ATOM 0 H GLY A 51 1.593 -6.136 -0.252 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.121 -7.955 2.005 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.479 -7.266 1.137 1.00 0.14 H new ATOM 755 N PHE A 52 3.369 -5.410 2.842 1.00 0.09 N ATOM 756 CA PHE A 52 3.317 -4.242 3.704 1.00 0.09 C ATOM 757 C PHE A 52 4.016 -3.026 3.094 1.00 0.10 C ATOM 758 O PHE A 52 4.973 -3.150 2.318 1.00 0.13 O ATOM 759 CB PHE A 52 3.921 -4.561 5.076 1.00 0.11 C ATOM 760 CG PHE A 52 3.066 -5.472 5.920 1.00 0.15 C ATOM 761 CD1 PHE A 52 1.867 -5.021 6.452 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.464 -6.771 6.187 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.086 -5.845 7.236 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.684 -7.602 6.969 1.00 0.34 C ATOM 765 CZ PHE A 52 1.492 -7.139 7.493 1.00 0.30 C ATOM 0 H PHE A 52 4.284 -5.857 2.787 1.00 0.09 H new ATOM 0 HA PHE A 52 2.264 -3.984 3.819 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.898 -5.023 4.934 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.085 -3.629 5.616 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.541 -4.012 6.250 1.00 0.27 H new ATOM 0 HD2 PHE A 52 4.394 -7.139 5.780 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.158 -5.478 7.648 1.00 0.32 H new ATOM 0 HE2 PHE A 52 3.006 -8.613 7.170 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.880 -7.788 8.102 1.00 0.30 H new ATOM 774 N VAL A 53 3.489 -1.858 3.445 1.00 0.09 N ATOM 775 CA VAL A 53 4.090 -0.568 3.119 1.00 0.10 C ATOM 776 C VAL A 53 3.954 0.370 4.320 1.00 0.09 C ATOM 777 O VAL A 53 3.099 0.155 5.181 1.00 0.12 O ATOM 778 CB VAL A 53 3.427 0.106 1.894 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.666 -0.703 0.631 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.938 0.318 2.130 1.00 0.13 C ATOM 0 H VAL A 53 2.619 -1.779 3.972 1.00 0.09 H new ATOM 0 HA VAL A 53 5.136 -0.754 2.875 1.00 0.10 H new ATOM 0 HB VAL A 53 3.890 1.084 1.758 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.189 -0.207 -0.214 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.737 -0.783 0.448 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.243 -1.700 0.752 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.495 0.793 1.255 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.456 -0.644 2.303 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.795 0.957 3.001 1.00 0.13 H new ATOM 790 N PRO A 54 4.802 1.405 4.411 1.00 0.11 N ATOM 791 CA PRO A 54 4.698 2.410 5.470 1.00 0.11 C ATOM 792 C PRO A 54 3.438 3.265 5.330 1.00 0.12 C ATOM 793 O PRO A 54 3.135 3.773 4.249 1.00 0.12 O ATOM 794 CB PRO A 54 5.953 3.268 5.283 1.00 0.12 C ATOM 795 CG PRO A 54 6.353 3.062 3.864 1.00 0.28 C ATOM 796 CD PRO A 54 5.931 1.663 3.507 1.00 0.18 C ATOM 0 HA PRO A 54 4.628 1.954 6.458 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.747 4.319 5.486 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.746 2.961 5.965 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.871 3.792 3.214 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.429 3.187 3.741 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.633 1.588 2.461 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.740 0.948 3.660 1.00 0.18 H new ATOM 801 N ALA A 55 2.717 3.418 6.435 1.00 0.13 N ATOM 802 CA ALA A 55 1.468 4.178 6.458 1.00 0.16 C ATOM 803 C ALA A 55 1.665 5.631 6.011 1.00 0.17 C ATOM 804 O ALA A 55 0.744 6.260 5.495 1.00 0.30 O ATOM 805 CB ALA A 55 0.871 4.144 7.856 1.00 0.20 C ATOM 0 H ALA A 55 2.978 3.021 7.338 1.00 0.13 H new ATOM 0 HA ALA A 55 0.785 3.709 5.750 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.059 4.712 7.868 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.670 3.111 8.141 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.574 4.585 8.563 1.00 0.20 H new ATOM 811 N ALA A 56 2.867 6.152 6.210 1.00 0.12 N ATOM 812 CA ALA A 56 3.168 7.543 5.878 1.00 0.13 C ATOM 813 C ALA A 56 3.469 7.732 4.391 1.00 0.14 C ATOM 814 O ALA A 56 3.719 8.850 3.940 1.00 0.27 O ATOM 815 CB ALA A 56 4.347 8.026 6.709 1.00 0.14 C ATOM 0 H ALA A 56 3.654 5.633 6.601 1.00 0.12 H new ATOM 0 HA ALA A 56 2.282 8.134 6.108 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.568 9.063 6.458 1.00 0.14 H new ATOM 0 HB2 ALA A 56 4.100 7.953 7.768 1.00 0.14 H new ATOM 0 HB3 ALA A 56 5.219 7.408 6.497 1.00 0.14 H new ATOM 821 N TYR A 57 3.438 6.648 3.630 1.00 0.10 N ATOM 822 CA TYR A 57 3.799 6.710 2.213 1.00 0.11 C ATOM 823 C TYR A 57 2.578 6.634 1.310 1.00 0.11 C ATOM 824 O TYR A 57 2.637 7.025 0.139 1.00 0.16 O ATOM 825 CB TYR A 57 4.794 5.604 1.850 1.00 0.12 C ATOM 826 CG TYR A 57 6.237 6.004 2.051 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.646 6.656 3.207 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.184 5.749 1.073 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.962 7.034 3.384 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.503 6.125 1.241 1.00 0.26 C ATOM 831 CZ TYR A 57 8.887 6.769 2.397 1.00 0.31 C ATOM 832 OH TYR A 57 10.202 7.146 2.570 1.00 0.39 O ATOM 0 H TYR A 57 3.170 5.721 3.961 1.00 0.10 H new ATOM 0 HA TYR A 57 4.274 7.677 2.050 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.582 4.722 2.454 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.645 5.320 0.808 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.923 6.871 3.980 1.00 0.22 H new ATOM 0 HD2 TYR A 57 6.887 5.248 0.164 1.00 0.19 H new ATOM 0 HE1 TYR A 57 8.265 7.535 4.291 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.229 5.915 0.470 1.00 0.26 H new ATOM 0 HH TYR A 57 10.724 6.885 1.782 1.00 0.39 H new ATOM 841 N VAL A 58 1.477 6.133 1.842 1.00 0.10 N ATOM 842 CA VAL A 58 0.249 6.025 1.074 1.00 0.09 C ATOM 843 C VAL A 58 -0.829 6.944 1.636 1.00 0.12 C ATOM 844 O VAL A 58 -0.838 7.256 2.829 1.00 0.18 O ATOM 845 CB VAL A 58 -0.268 4.573 1.033 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.739 3.674 0.332 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.556 4.056 2.433 1.00 0.18 C ATOM 0 H VAL A 58 1.408 5.795 2.802 1.00 0.10 H new ATOM 0 HA VAL A 58 0.480 6.334 0.055 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.202 4.561 0.470 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.361 2.652 0.310 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.893 4.026 -0.688 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.686 3.699 0.871 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.919 3.030 2.374 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.358 4.084 3.026 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.314 4.683 2.904 1.00 0.18 H new ATOM 857 N LYS A 59 -1.719 7.394 0.770 1.00 0.10 N ATOM 858 CA LYS A 59 -2.783 8.298 1.165 1.00 0.14 C ATOM 859 C LYS A 59 -4.139 7.625 1.032 1.00 0.13 C ATOM 860 O LYS A 59 -4.360 6.827 0.122 1.00 0.13 O ATOM 861 CB LYS A 59 -2.742 9.562 0.303 1.00 0.20 C ATOM 862 CG LYS A 59 -3.825 10.571 0.637 1.00 0.26 C ATOM 863 CD LYS A 59 -3.704 11.830 -0.204 1.00 0.72 C ATOM 864 CE LYS A 59 -4.773 12.847 0.161 1.00 0.75 C ATOM 865 NZ LYS A 59 -4.730 13.199 1.603 1.00 1.40 N ATOM 0 H LYS A 59 -1.725 7.145 -0.219 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.633 8.570 2.210 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.768 10.038 0.419 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -2.835 9.278 -0.745 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.804 10.120 0.476 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.764 10.833 1.693 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -2.717 12.271 -0.062 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -3.789 11.573 -1.260 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.637 13.748 -0.437 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.756 12.446 -0.086 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -5.300 14.053 1.769 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -5.114 12.412 2.164 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -3.746 13.379 1.887 1.00 1.40 H new ATOM 875 N LYS A 60 -5.041 7.952 1.944 1.00 0.19 N ATOM 876 CA LYS A 60 -6.397 7.427 1.900 1.00 0.26 C ATOM 877 C LYS A 60 -7.165 8.052 0.744 1.00 0.30 C ATOM 878 O LYS A 60 -7.339 9.267 0.690 1.00 0.43 O ATOM 879 CB LYS A 60 -7.147 7.722 3.209 1.00 0.37 C ATOM 880 CG LYS A 60 -6.574 7.036 4.447 1.00 0.58 C ATOM 881 CD LYS A 60 -7.013 5.567 4.564 1.00 0.38 C ATOM 882 CE LYS A 60 -8.536 5.386 4.645 1.00 0.68 C ATOM 883 NZ LYS A 60 -8.982 4.078 4.103 1.00 1.32 N ATOM 0 H LYS A 60 -4.858 8.581 2.726 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.329 6.348 1.763 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -7.147 8.799 3.376 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -8.187 7.417 3.091 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -5.486 7.085 4.414 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -6.891 7.578 5.338 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.635 5.014 3.704 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.556 5.129 5.451 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.854 5.473 5.684 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.024 6.190 4.094 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.021 4.045 4.086 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.616 3.960 3.137 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -8.621 3.311 4.706 1.00 1.32 H new ATOM 893 N LEU A 61 -7.601 7.223 -0.187 1.00 0.26 N ATOM 894 CA LEU A 61 -8.539 7.653 -1.212 1.00 0.31 C ATOM 895 C LEU A 61 -9.939 7.282 -0.750 1.00 0.43 C ATOM 896 O LEU A 61 -10.887 7.192 -1.530 1.00 0.60 O ATOM 897 CB LEU A 61 -8.214 6.986 -2.548 1.00 0.29 C ATOM 898 CG LEU A 61 -6.896 7.414 -3.213 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.618 6.516 -4.400 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.947 8.868 -3.665 1.00 0.35 C ATOM 0 H LEU A 61 -7.320 6.245 -0.256 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.469 8.731 -1.360 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.187 5.907 -2.396 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.030 7.190 -3.241 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.095 7.320 -2.479 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.684 6.818 -4.873 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.537 5.482 -4.063 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.433 6.601 -5.119 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -5.999 9.138 -4.131 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.755 8.997 -4.385 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.123 9.511 -2.803 1.00 0.35 H new ATOM 911 N ASP A 62 -10.037 7.104 0.555 1.00 0.49 N ATOM 912 CA ASP A 62 -11.227 6.604 1.200 1.00 0.64 C ATOM 913 C ASP A 62 -11.663 7.564 2.293 1.00 0.71 C ATOM 914 O ASP A 62 -12.578 8.373 2.038 1.00 1.41 O ATOM 915 CB ASP A 62 -10.933 5.222 1.774 1.00 0.72 C ATOM 916 CG ASP A 62 -12.011 4.713 2.705 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.195 4.713 2.320 1.00 1.00 O ATOM 918 OD2 ASP A 62 -11.669 4.299 3.835 1.00 1.11 O ATOM 919 OXT ASP A 62 -11.062 7.538 3.388 1.00 1.24 O ATOM 0 H ASP A 62 -9.276 7.308 1.203 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.040 6.523 0.478 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -10.809 4.515 0.953 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -9.985 5.255 2.312 1.00 0.72 H new TER 923 ASP A 62