USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 573 hydrogens (3 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 LYS NZ :NH3+ 154:sc= -2.12! (180deg=-3.2!) USER MOD Set 1.2: B 4 TYR OH : rot 180:sc= 0.0378 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= -0.0637 (180deg=-0.185) USER MOD Single : A 4 THR OG1 : rot 4:sc= 1.03 USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= 1.85 (180deg=-0.739!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 83:sc= -1.15! USER MOD Single : A 16 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.5!) USER MOD Single : A 19 SER OG : rot -112:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 86:sc= 0.943 USER MOD Single : A 25 MET CE :methyl -179:sc= -0.189 (180deg=-0.193) USER MOD Single : A 26 LYS NZ :NH3+ -113:sc= 0.975 (180deg=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -120:sc= -0.0275 USER MOD Single : A 35 ASN : amide:sc= 0.307 K(o=0.31,f=-11!) 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= 0.164 K(o=0.16,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= 1.21 (180deg=0.368) USER MOD Single : A 43 LYS NZ :NH3+ -172:sc= -0.257 (180deg=-0.289) USER MOD Single : A 47 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 50 GLN : amide:sc= -1.03 K(o=-1,f=0) USER MOD Single : A 57 TYR OH : rot 21:sc= -0.529! USER MOD Single : A 59 LYS NZ :NH3+ 154:sc= 1.24 (180deg=0.347) USER MOD Single : A 60 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00857) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0.0196 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.678 -7.356 -1.042 1.00 4.72 N ATOM 2 CA MET A 1 -20.535 -6.685 0.270 1.00 3.91 C ATOM 3 C MET A 1 -19.108 -6.166 0.461 1.00 3.33 C ATOM 4 O MET A 1 -18.652 -5.970 1.588 1.00 3.61 O ATOM 5 CB MET A 1 -20.892 -7.666 1.393 1.00 4.55 C ATOM 6 CG MET A 1 -21.216 -6.998 2.720 1.00 4.71 C ATOM 7 SD MET A 1 -21.486 -8.191 4.042 1.00 4.13 S ATOM 8 CE MET A 1 -21.611 -7.101 5.455 1.00 4.87 C ATOM 0 H1 MET A 1 -21.587 -7.860 -1.077 1.00 4.72 H new ATOM 0 H2 MET A 1 -20.647 -6.645 -1.801 1.00 4.72 H new ATOM 0 H3 MET A 1 -19.901 -8.035 -1.171 1.00 4.72 H new ATOM 0 HA MET A 1 -21.216 -5.834 0.303 1.00 3.91 H new ATOM 0 HB2 MET A 1 -21.748 -8.264 1.080 1.00 4.55 H new ATOM 0 HB3 MET A 1 -20.059 -8.354 1.538 1.00 4.55 H new ATOM 0 HG2 MET A 1 -20.399 -6.332 2.997 1.00 4.71 H new ATOM 0 HG3 MET A 1 -22.106 -6.380 2.605 1.00 4.71 H new ATOM 0 HE1 MET A 1 -21.780 -7.691 6.356 1.00 4.87 H new ATOM 0 HE2 MET A 1 -20.686 -6.534 5.560 1.00 4.87 H new ATOM 0 HE3 MET A 1 -22.444 -6.413 5.311 1.00 4.87 H new ATOM 20 N ASP A 2 -18.402 -5.926 -0.638 1.00 2.92 N ATOM 21 CA ASP A 2 -17.032 -5.444 -0.553 1.00 2.35 C ATOM 22 C ASP A 2 -16.657 -4.597 -1.768 1.00 1.49 C ATOM 23 O ASP A 2 -16.236 -5.125 -2.795 1.00 2.19 O ATOM 24 CB ASP A 2 -16.060 -6.618 -0.421 1.00 3.12 C ATOM 25 CG ASP A 2 -14.732 -6.189 0.161 1.00 3.49 C ATOM 26 OD1 ASP A 2 -14.651 -5.069 0.701 1.00 3.78 O ATOM 27 OD2 ASP A 2 -13.757 -6.970 0.084 1.00 3.74 O ATOM 0 H ASP A 2 -18.752 -6.056 -1.587 1.00 2.92 H new ATOM 0 HA ASP A 2 -16.962 -4.815 0.334 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -16.503 -7.386 0.213 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -15.899 -7.067 -1.401 1.00 3.12 H new ATOM 32 N GLU A 3 -16.833 -3.285 -1.653 1.00 1.10 N ATOM 33 CA GLU A 3 -16.498 -2.359 -2.727 1.00 1.61 C ATOM 34 C GLU A 3 -15.736 -1.172 -2.141 1.00 1.59 C ATOM 35 O GLU A 3 -16.209 -0.036 -2.175 1.00 2.54 O ATOM 36 CB GLU A 3 -17.769 -1.882 -3.441 1.00 2.55 C ATOM 37 CG GLU A 3 -17.517 -1.316 -4.831 1.00 3.11 C ATOM 38 CD GLU A 3 -17.078 -2.370 -5.823 1.00 3.06 C ATOM 39 OE1 GLU A 3 -15.867 -2.667 -5.889 1.00 3.62 O ATOM 40 OE2 GLU A 3 -17.942 -2.916 -6.543 1.00 2.92 O ATOM 0 H GLU A 3 -17.210 -2.836 -0.818 1.00 1.10 H new ATOM 0 HA GLU A 3 -15.871 -2.866 -3.461 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -18.465 -2.717 -3.520 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -18.253 -1.120 -2.831 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -18.427 -0.839 -5.194 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -16.753 -0.541 -4.770 1.00 3.11 H new ATOM 47 N THR A 4 -14.560 -1.466 -1.581 1.00 0.85 N ATOM 48 CA THR A 4 -13.688 -0.466 -0.944 1.00 0.76 C ATOM 49 C THR A 4 -14.418 0.287 0.171 1.00 0.68 C ATOM 50 O THR A 4 -14.108 1.440 0.467 1.00 0.74 O ATOM 51 CB THR A 4 -13.067 0.546 -1.957 1.00 0.87 C ATOM 52 OG1 THR A 4 -14.075 1.336 -2.603 1.00 1.41 O ATOM 53 CG2 THR A 4 -12.250 -0.177 -3.015 1.00 1.48 C ATOM 0 H THR A 4 -14.180 -2.412 -1.555 1.00 0.85 H new ATOM 0 HA THR A 4 -12.864 -1.032 -0.510 1.00 0.76 H new ATOM 0 HB THR A 4 -12.418 1.207 -1.383 1.00 0.87 H new ATOM 0 HG1 THR A 4 -14.953 1.118 -2.226 1.00 1.41 H new ATOM 0 HG21 THR A 4 -11.828 0.550 -3.709 1.00 1.48 H new ATOM 0 HG22 THR A 4 -11.443 -0.732 -2.536 1.00 1.48 H new ATOM 0 HG23 THR A 4 -12.892 -0.869 -3.561 1.00 1.48 H new ATOM 61 N GLY A 5 -15.365 -0.391 0.816 1.00 0.68 N ATOM 62 CA GLY A 5 -16.124 0.225 1.893 1.00 0.70 C ATOM 63 C GLY A 5 -15.574 -0.123 3.265 1.00 0.66 C ATOM 64 O GLY A 5 -16.328 -0.348 4.213 1.00 0.77 O ATOM 0 H GLY A 5 -15.621 -1.357 0.612 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -16.116 1.308 1.766 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -17.164 -0.096 1.830 1.00 0.70 H new ATOM 68 N LYS A 6 -14.256 -0.189 3.365 1.00 0.68 N ATOM 69 CA LYS A 6 -13.585 -0.496 4.608 1.00 0.71 C ATOM 70 C LYS A 6 -12.539 0.574 4.874 1.00 0.50 C ATOM 71 O LYS A 6 -12.625 1.670 4.320 1.00 0.49 O ATOM 72 CB LYS A 6 -12.916 -1.883 4.548 1.00 0.88 C ATOM 73 CG LYS A 6 -13.620 -2.965 3.706 1.00 0.97 C ATOM 74 CD LYS A 6 -13.087 -3.013 2.282 1.00 1.03 C ATOM 75 CE LYS A 6 -11.975 -4.047 2.144 1.00 1.68 C ATOM 76 NZ LYS A 6 -11.981 -4.700 0.807 1.00 2.21 N ATOM 0 H LYS A 6 -13.623 -0.030 2.581 1.00 0.68 H new ATOM 0 HA LYS A 6 -14.318 -0.514 5.414 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -11.906 -1.755 4.159 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -12.820 -2.257 5.567 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -13.483 -3.938 4.178 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -14.692 -2.769 3.686 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -13.898 -3.254 1.595 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -12.711 -2.030 1.998 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -11.011 -3.566 2.308 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -12.088 -4.806 2.918 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -11.728 -5.703 0.910 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -12.930 -4.624 0.388 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -11.290 -4.230 0.188 1.00 2.21 H new ATOM 90 N GLU A 7 -11.574 0.262 5.733 1.00 0.40 N ATOM 91 CA GLU A 7 -10.502 1.188 6.067 1.00 0.30 C ATOM 92 C GLU A 7 -9.819 1.684 4.799 1.00 0.21 C ATOM 93 O GLU A 7 -9.284 0.893 4.024 1.00 0.27 O ATOM 94 CB GLU A 7 -9.489 0.492 6.975 1.00 0.41 C ATOM 95 CG GLU A 7 -8.744 1.439 7.893 1.00 0.62 C ATOM 96 CD GLU A 7 -9.680 2.321 8.688 1.00 0.89 C ATOM 97 OE1 GLU A 7 -10.164 1.874 9.748 1.00 1.75 O ATOM 98 OE2 GLU A 7 -9.943 3.459 8.254 1.00 1.62 O ATOM 0 H GLU A 7 -11.514 -0.635 6.214 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.922 2.047 6.591 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -10.007 -0.253 7.579 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.768 -0.044 6.357 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.121 0.863 8.578 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -8.074 2.063 7.302 1.00 0.62 H new ATOM 105 N LEU A 8 -9.854 2.988 4.578 1.00 0.28 N ATOM 106 CA LEU A 8 -9.256 3.563 3.388 1.00 0.22 C ATOM 107 C LEU A 8 -8.052 4.435 3.697 1.00 0.18 C ATOM 108 O LEU A 8 -7.905 4.980 4.796 1.00 0.23 O ATOM 109 CB LEU A 8 -10.286 4.377 2.613 1.00 0.25 C ATOM 110 CG LEU A 8 -11.429 3.552 2.029 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.527 4.445 1.467 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.918 2.604 0.958 1.00 0.32 C ATOM 0 H LEU A 8 -10.289 3.665 5.205 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.909 2.726 2.782 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.703 5.137 3.274 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.781 4.902 1.802 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.856 2.962 2.840 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.326 3.826 1.059 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.926 5.075 2.262 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.116 5.074 0.677 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.750 2.026 0.556 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.454 3.178 0.156 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.183 1.927 1.392 1.00 0.32 H new ATOM 124 N VAL A 9 -7.202 4.549 2.698 1.00 0.13 N ATOM 125 CA VAL A 9 -5.995 5.353 2.768 1.00 0.12 C ATOM 126 C VAL A 9 -5.795 6.096 1.458 1.00 0.11 C ATOM 127 O VAL A 9 -6.408 5.769 0.442 1.00 0.11 O ATOM 128 CB VAL A 9 -4.737 4.507 3.055 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.532 4.331 4.546 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.818 3.161 2.366 1.00 0.13 C ATOM 0 H VAL A 9 -7.330 4.080 1.801 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.127 6.052 3.594 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.877 5.042 2.653 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.639 3.731 4.722 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.411 5.308 5.014 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.398 3.827 4.975 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.919 2.585 2.585 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.692 2.619 2.727 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.901 3.308 1.289 1.00 0.13 H new ATOM 140 N LEU A 10 -4.936 7.088 1.488 1.00 0.11 N ATOM 141 CA LEU A 10 -4.639 7.891 0.319 1.00 0.11 C ATOM 142 C LEU A 10 -3.199 7.668 -0.104 1.00 0.11 C ATOM 143 O LEU A 10 -2.300 7.665 0.737 1.00 0.12 O ATOM 144 CB LEU A 10 -4.863 9.370 0.637 1.00 0.13 C ATOM 145 CG LEU A 10 -4.464 10.340 -0.470 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.623 10.555 -1.429 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.994 11.659 0.124 1.00 0.18 C ATOM 0 H LEU A 10 -4.421 7.364 2.324 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.301 7.597 -0.496 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.918 9.520 0.867 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.302 9.621 1.537 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.636 9.909 -1.032 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.322 11.250 -2.213 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.906 9.602 -1.877 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.473 10.967 -0.886 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.713 12.340 -0.679 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.799 12.102 0.710 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.132 11.482 0.768 1.00 0.18 H new ATOM 159 N ALA A 11 -2.983 7.467 -1.393 1.00 0.11 N ATOM 160 CA ALA A 11 -1.640 7.249 -1.907 1.00 0.12 C ATOM 161 C ALA A 11 -0.945 8.585 -2.165 1.00 0.12 C ATOM 162 O ALA A 11 -1.351 9.345 -3.049 1.00 0.14 O ATOM 163 CB ALA A 11 -1.686 6.421 -3.181 1.00 0.13 C ATOM 0 H ALA A 11 -3.717 7.450 -2.101 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.069 6.700 -1.159 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.673 6.267 -3.552 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.146 5.455 -2.971 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.273 6.946 -3.935 1.00 0.13 H new ATOM 169 N LEU A 12 0.092 8.868 -1.385 1.00 0.13 N ATOM 170 CA LEU A 12 0.845 10.111 -1.502 1.00 0.14 C ATOM 171 C LEU A 12 1.784 10.122 -2.699 1.00 0.15 C ATOM 172 O LEU A 12 1.967 11.155 -3.341 1.00 0.19 O ATOM 173 CB LEU A 12 1.670 10.354 -0.239 1.00 0.16 C ATOM 174 CG LEU A 12 0.870 10.876 0.953 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.051 9.805 1.491 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.793 11.391 2.052 1.00 0.21 C ATOM 0 H LEU A 12 0.434 8.243 -0.655 1.00 0.13 H new ATOM 0 HA LEU A 12 0.107 10.901 -1.640 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.156 9.421 0.047 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.461 11.068 -0.469 1.00 0.16 H new ATOM 0 HG LEU A 12 0.261 11.711 0.606 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.611 10.199 2.339 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.746 9.496 0.710 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.538 8.946 1.812 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.196 11.756 2.887 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.439 10.582 2.394 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.406 12.204 1.662 1.00 0.21 H new ATOM 188 N TYR A 13 2.395 8.988 -2.993 1.00 0.15 N ATOM 189 CA TYR A 13 3.342 8.913 -4.096 1.00 0.17 C ATOM 190 C TYR A 13 3.066 7.704 -4.971 1.00 0.16 C ATOM 191 O TYR A 13 2.327 6.798 -4.585 1.00 0.16 O ATOM 192 CB TYR A 13 4.784 8.847 -3.569 1.00 0.19 C ATOM 193 CG TYR A 13 5.012 9.624 -2.289 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.198 11.000 -2.307 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.031 8.975 -1.062 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.397 11.707 -1.136 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.231 9.674 0.110 1.00 0.19 C ATOM 198 CZ TYR A 13 5.410 11.039 0.070 1.00 0.21 C ATOM 199 OH TYR A 13 5.601 11.739 1.241 1.00 0.24 O ATOM 0 H TYR A 13 2.256 8.112 -2.489 1.00 0.15 H new ATOM 0 HA TYR A 13 3.221 9.815 -4.696 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.050 7.804 -3.400 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.458 9.227 -4.337 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.187 11.526 -3.250 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.887 7.905 -1.025 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.542 12.777 -1.166 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.247 9.153 1.056 1.00 0.19 H new ATOM 0 HH TYR A 13 5.582 11.119 2.000 1.00 0.24 H new ATOM 209 N ASP A 14 3.669 7.706 -6.147 1.00 0.17 N ATOM 210 CA ASP A 14 3.526 6.619 -7.091 1.00 0.17 C ATOM 211 C ASP A 14 4.473 5.502 -6.706 1.00 0.16 C ATOM 212 O ASP A 14 5.667 5.727 -6.500 1.00 0.21 O ATOM 213 CB ASP A 14 3.829 7.095 -8.513 1.00 0.23 C ATOM 214 CG ASP A 14 3.704 5.987 -9.541 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.699 5.273 -9.774 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.607 5.811 -10.108 1.00 2.02 O ATOM 0 H ASP A 14 4.271 8.463 -6.471 1.00 0.17 H new ATOM 0 HA ASP A 14 2.498 6.257 -7.066 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.148 7.905 -8.773 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.839 7.504 -8.547 1.00 0.23 H new ATOM 221 N TYR A 15 3.937 4.310 -6.609 1.00 0.13 N ATOM 222 CA TYR A 15 4.732 3.156 -6.220 1.00 0.12 C ATOM 223 C TYR A 15 4.532 1.992 -7.182 1.00 0.14 C ATOM 224 O TYR A 15 3.430 1.769 -7.685 1.00 0.18 O ATOM 225 CB TYR A 15 4.379 2.713 -4.798 1.00 0.13 C ATOM 226 CG TYR A 15 5.191 1.528 -4.333 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.554 1.651 -4.107 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.604 0.282 -4.139 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.307 0.575 -3.698 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.354 -0.802 -3.725 1.00 0.26 C ATOM 231 CZ TYR A 15 6.708 -0.650 -3.509 1.00 0.29 C ATOM 232 OH TYR A 15 7.467 -1.716 -3.088 1.00 0.37 O ATOM 0 H TYR A 15 2.954 4.107 -6.793 1.00 0.13 H new ATOM 0 HA TYR A 15 5.779 3.456 -6.255 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.537 3.546 -4.113 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.319 2.461 -4.754 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.032 2.608 -4.255 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.545 0.160 -4.315 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.367 0.691 -3.525 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.883 -1.762 -3.572 1.00 0.26 H new ATOM 0 HH TYR A 15 7.568 -1.681 -2.114 1.00 0.37 H new ATOM 242 N GLN A 16 5.603 1.254 -7.425 1.00 0.14 N ATOM 243 CA GLN A 16 5.563 0.098 -8.306 1.00 0.18 C ATOM 244 C GLN A 16 5.968 -1.144 -7.523 1.00 0.16 C ATOM 245 O GLN A 16 6.971 -1.131 -6.802 1.00 0.18 O ATOM 246 CB GLN A 16 6.497 0.304 -9.506 1.00 0.25 C ATOM 247 CG GLN A 16 6.649 -0.925 -10.394 1.00 0.65 C ATOM 248 CD GLN A 16 5.453 -1.139 -11.324 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.704 -0.201 -11.596 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.283 -2.350 -11.866 1.00 1.92 N ATOM 0 H GLN A 16 6.521 1.438 -7.019 1.00 0.14 H new ATOM 0 HA GLN A 16 4.549 -0.030 -8.686 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.120 1.130 -10.109 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.481 0.599 -9.141 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.555 -0.825 -10.992 1.00 0.65 H new ATOM 0 HG3 GLN A 16 6.777 -1.807 -9.766 1.00 0.65 H new ATOM 0 HE21 GLN A 16 5.918 -3.111 -11.624 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.519 -2.513 -12.521 1.00 1.92 H new ATOM 259 N GLU A 17 5.183 -2.202 -7.658 1.00 0.16 N ATOM 260 CA GLU A 17 5.441 -3.460 -6.964 1.00 0.17 C ATOM 261 C GLU A 17 6.832 -4.001 -7.292 1.00 0.19 C ATOM 262 O GLU A 17 7.293 -3.892 -8.431 1.00 0.24 O ATOM 263 CB GLU A 17 4.388 -4.491 -7.367 1.00 0.19 C ATOM 264 CG GLU A 17 4.367 -4.784 -8.858 1.00 0.25 C ATOM 265 CD GLU A 17 3.139 -5.552 -9.291 1.00 0.31 C ATOM 266 OE1 GLU A 17 3.181 -6.802 -9.287 1.00 0.56 O ATOM 267 OE2 GLU A 17 2.130 -4.910 -9.650 1.00 0.41 O ATOM 0 H GLU A 17 4.352 -2.216 -8.249 1.00 0.16 H new ATOM 0 HA GLU A 17 5.391 -3.272 -5.891 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.573 -5.418 -6.825 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.405 -4.133 -7.061 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.414 -3.844 -9.408 1.00 0.25 H new ATOM 0 HG3 GLU A 17 5.258 -5.354 -9.123 1.00 0.25 H new ATOM 274 N LYS A 18 7.516 -4.547 -6.296 1.00 0.23 N ATOM 275 CA LYS A 18 8.838 -5.121 -6.527 1.00 0.27 C ATOM 276 C LYS A 18 8.785 -6.643 -6.416 1.00 0.36 C ATOM 277 O LYS A 18 9.421 -7.352 -7.192 1.00 0.47 O ATOM 278 CB LYS A 18 9.871 -4.571 -5.542 1.00 0.33 C ATOM 279 CG LYS A 18 9.935 -3.042 -5.483 1.00 0.32 C ATOM 280 CD LYS A 18 10.953 -2.549 -4.453 1.00 0.43 C ATOM 281 CE LYS A 18 10.429 -2.641 -3.019 1.00 0.53 C ATOM 282 NZ LYS A 18 10.145 -4.040 -2.606 1.00 0.63 N ATOM 0 H LYS A 18 7.185 -4.605 -5.333 1.00 0.23 H new ATOM 0 HA LYS A 18 9.143 -4.840 -7.535 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.645 -4.952 -4.546 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.855 -4.954 -5.814 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.197 -2.652 -6.467 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.949 -2.647 -5.236 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.867 -3.137 -4.541 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.217 -1.515 -4.674 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.162 -2.206 -2.339 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.519 -2.047 -2.929 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.224 -4.120 -1.572 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.182 -4.300 -2.900 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.830 -4.681 -3.056 1.00 0.63 H new ATOM 296 N SER A 19 8.020 -7.140 -5.454 1.00 0.38 N ATOM 297 CA SER A 19 7.892 -8.571 -5.247 1.00 0.47 C ATOM 298 C SER A 19 6.464 -9.019 -5.558 1.00 0.34 C ATOM 299 O SER A 19 5.571 -8.181 -5.710 1.00 0.25 O ATOM 300 CB SER A 19 8.256 -8.917 -3.798 1.00 0.62 C ATOM 301 OG SER A 19 7.250 -8.476 -2.900 1.00 0.71 O ATOM 0 H SER A 19 7.478 -6.570 -4.805 1.00 0.38 H new ATOM 0 HA SER A 19 8.574 -9.094 -5.918 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.388 -9.995 -3.700 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.208 -8.454 -3.538 1.00 0.62 H new ATOM 0 HG SER A 19 7.602 -7.748 -2.346 1.00 0.71 H new ATOM 307 N PRO A 20 6.221 -10.340 -5.680 1.00 0.41 N ATOM 308 CA PRO A 20 4.881 -10.886 -5.953 1.00 0.39 C ATOM 309 C PRO A 20 3.886 -10.588 -4.828 1.00 0.30 C ATOM 310 O PRO A 20 2.687 -10.849 -4.961 1.00 0.37 O ATOM 311 CB PRO A 20 5.133 -12.396 -6.062 1.00 0.49 C ATOM 312 CG PRO A 20 6.575 -12.506 -6.401 1.00 0.62 C ATOM 313 CD PRO A 20 7.225 -11.415 -5.612 1.00 0.58 C ATOM 0 HA PRO A 20 4.435 -10.446 -6.845 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.905 -12.906 -5.126 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.508 -12.849 -6.832 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.974 -13.484 -6.131 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.743 -12.378 -7.470 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.426 -11.720 -4.585 1.00 0.58 H new ATOM 0 HD3 PRO A 20 8.177 -11.111 -6.046 1.00 0.58 H new ATOM 321 N ALA A 21 4.383 -10.039 -3.724 1.00 0.24 N ATOM 322 CA ALA A 21 3.539 -9.703 -2.585 1.00 0.24 C ATOM 323 C ALA A 21 3.299 -8.206 -2.530 1.00 0.19 C ATOM 324 O ALA A 21 2.775 -7.678 -1.555 1.00 0.30 O ATOM 325 CB ALA A 21 4.170 -10.174 -1.288 1.00 0.39 C ATOM 0 H ALA A 21 5.370 -9.817 -3.595 1.00 0.24 H new ATOM 0 HA ALA A 21 2.583 -10.212 -2.710 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.522 -9.912 -0.452 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.302 -11.255 -1.319 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.140 -9.693 -1.160 1.00 0.39 H new ATOM 331 N GLU A 22 3.670 -7.531 -3.598 1.00 0.22 N ATOM 332 CA GLU A 22 3.513 -6.089 -3.675 1.00 0.16 C ATOM 333 C GLU A 22 2.517 -5.719 -4.760 1.00 0.13 C ATOM 334 O GLU A 22 2.278 -6.497 -5.686 1.00 0.17 O ATOM 335 CB GLU A 22 4.856 -5.405 -3.945 1.00 0.22 C ATOM 336 CG GLU A 22 5.597 -4.989 -2.685 1.00 0.20 C ATOM 337 CD GLU A 22 7.088 -5.149 -2.809 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.687 -4.398 -3.591 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.667 -6.025 -2.138 1.00 0.66 O ATOM 0 H GLU A 22 4.083 -7.957 -4.428 1.00 0.22 H new ATOM 0 HA GLU A 22 3.135 -5.742 -2.713 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.488 -6.081 -4.521 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.686 -4.523 -4.563 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.365 -3.948 -2.459 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.240 -5.585 -1.845 1.00 0.20 H new ATOM 346 N VAL A 23 1.931 -4.541 -4.635 1.00 0.10 N ATOM 347 CA VAL A 23 0.975 -4.059 -5.617 1.00 0.10 C ATOM 348 C VAL A 23 1.351 -2.656 -6.069 1.00 0.11 C ATOM 349 O VAL A 23 2.009 -1.911 -5.341 1.00 0.18 O ATOM 350 CB VAL A 23 -0.482 -4.069 -5.093 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.075 -5.467 -5.149 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.570 -3.499 -3.686 1.00 0.11 C ATOM 0 H VAL A 23 2.101 -3.899 -3.861 1.00 0.10 H new ATOM 0 HA VAL A 23 1.017 -4.747 -6.462 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.070 -3.427 -5.749 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.099 -5.443 -4.775 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.073 -5.822 -6.180 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.479 -6.140 -4.533 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.606 -3.521 -3.349 1.00 0.11 H new ATOM 0 HG22 VAL A 23 0.044 -4.097 -3.012 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.210 -2.470 -3.687 1.00 0.11 H new ATOM 362 N THR A 24 0.945 -2.311 -7.273 1.00 0.13 N ATOM 363 CA THR A 24 1.251 -1.015 -7.843 1.00 0.13 C ATOM 364 C THR A 24 0.106 -0.028 -7.634 1.00 0.14 C ATOM 365 O THR A 24 -1.057 -0.346 -7.885 1.00 0.19 O ATOM 366 CB THR A 24 1.559 -1.163 -9.343 1.00 0.16 C ATOM 367 OG1 THR A 24 2.650 -2.078 -9.516 1.00 0.21 O ATOM 368 CG2 THR A 24 1.900 0.174 -9.979 1.00 0.17 C ATOM 0 H THR A 24 0.396 -2.918 -7.882 1.00 0.13 H new ATOM 0 HA THR A 24 2.128 -0.619 -7.331 1.00 0.13 H new ATOM 0 HB THR A 24 0.667 -1.547 -9.838 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.307 -2.996 -9.540 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.112 0.030 -11.038 1.00 0.17 H new ATOM 0 HG22 THR A 24 1.057 0.856 -9.867 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.777 0.597 -9.488 1.00 0.17 H new ATOM 376 N MET A 25 0.446 1.171 -7.176 1.00 0.14 N ATOM 377 CA MET A 25 -0.543 2.210 -6.929 1.00 0.15 C ATOM 378 C MET A 25 -0.030 3.559 -7.421 1.00 0.15 C ATOM 379 O MET A 25 1.174 3.736 -7.630 1.00 0.18 O ATOM 380 CB MET A 25 -0.891 2.280 -5.438 1.00 0.18 C ATOM 381 CG MET A 25 0.260 2.727 -4.551 1.00 0.20 C ATOM 382 SD MET A 25 -0.226 2.883 -2.821 1.00 0.30 S ATOM 383 CE MET A 25 1.190 3.738 -2.132 1.00 0.56 C ATOM 0 H MET A 25 1.405 1.447 -6.968 1.00 0.14 H new ATOM 0 HA MET A 25 -1.449 1.961 -7.481 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.727 2.966 -5.303 1.00 0.18 H new ATOM 0 HB3 MET A 25 -1.229 1.297 -5.108 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.078 2.011 -4.633 1.00 0.20 H new ATOM 0 HG3 MET A 25 0.639 3.685 -4.907 1.00 0.20 H new ATOM 0 HE1 MET A 25 1.040 3.888 -1.063 1.00 0.56 H new ATOM 0 HE2 MET A 25 2.088 3.142 -2.292 1.00 0.56 H new ATOM 0 HE3 MET A 25 1.304 4.705 -2.621 1.00 0.56 H new ATOM 393 N LYS A 26 -0.939 4.507 -7.591 1.00 0.17 N ATOM 394 CA LYS A 26 -0.575 5.842 -8.077 1.00 0.19 C ATOM 395 C LYS A 26 -0.992 6.921 -7.088 1.00 0.18 C ATOM 396 O LYS A 26 -1.939 6.743 -6.322 1.00 0.19 O ATOM 397 CB LYS A 26 -1.195 6.156 -9.458 1.00 0.23 C ATOM 398 CG LYS A 26 -0.400 5.621 -10.638 1.00 0.43 C ATOM 399 CD LYS A 26 -0.527 4.113 -10.782 1.00 0.70 C ATOM 400 CE LYS A 26 0.313 3.592 -11.936 1.00 1.43 C ATOM 401 NZ LYS A 26 1.751 3.922 -11.760 1.00 2.63 N ATOM 0 H LYS A 26 -1.934 4.383 -7.402 1.00 0.17 H new ATOM 0 HA LYS A 26 0.510 5.840 -8.180 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.201 5.739 -9.494 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.294 7.237 -9.562 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.745 6.102 -11.554 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.650 5.885 -10.515 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.215 3.630 -9.856 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.572 3.848 -10.943 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.194 2.511 -12.014 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -0.047 4.021 -12.871 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.043 4.601 -12.491 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 1.898 4.341 -10.820 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 2.319 3.055 -11.846 1.00 2.63 H new ATOM 415 N LYS A 27 -0.277 8.040 -7.112 1.00 0.20 N ATOM 416 CA LYS A 27 -0.576 9.166 -6.227 1.00 0.21 C ATOM 417 C LYS A 27 -1.965 9.721 -6.535 1.00 0.20 C ATOM 418 O LYS A 27 -2.298 9.988 -7.692 1.00 0.23 O ATOM 419 CB LYS A 27 0.496 10.274 -6.360 1.00 0.28 C ATOM 420 CG LYS A 27 -0.045 11.700 -6.291 1.00 0.30 C ATOM 421 CD LYS A 27 -0.442 12.098 -4.877 1.00 0.43 C ATOM 422 CE LYS A 27 -0.934 13.532 -4.818 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.388 13.904 -3.455 1.00 1.29 N ATOM 0 H LYS A 27 0.516 8.194 -7.735 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.562 8.809 -5.197 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.235 10.142 -5.569 1.00 0.28 H new ATOM 0 HB3 LYS A 27 1.017 10.144 -7.308 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.711 12.392 -6.662 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -0.910 11.791 -6.948 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.224 11.429 -4.516 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.413 11.978 -4.211 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.134 14.204 -5.131 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.755 13.664 -5.523 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.717 14.891 -3.456 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -2.168 13.280 -3.166 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.598 13.803 -2.786 1.00 1.29 H new ATOM 437 N GLY A 28 -2.774 9.890 -5.501 1.00 0.21 N ATOM 438 CA GLY A 28 -4.116 10.416 -5.700 1.00 0.23 C ATOM 439 C GLY A 28 -5.159 9.322 -5.697 1.00 0.23 C ATOM 440 O GLY A 28 -6.355 9.590 -5.820 1.00 0.29 O ATOM 0 H GLY A 28 -2.532 9.676 -4.534 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.343 11.136 -4.914 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.158 10.954 -6.647 1.00 0.23 H new ATOM 444 N ASP A 29 -4.707 8.086 -5.555 1.00 0.21 N ATOM 445 CA ASP A 29 -5.597 6.941 -5.544 1.00 0.22 C ATOM 446 C ASP A 29 -6.001 6.612 -4.123 1.00 0.19 C ATOM 447 O ASP A 29 -5.253 6.876 -3.175 1.00 0.20 O ATOM 448 CB ASP A 29 -4.932 5.720 -6.176 1.00 0.24 C ATOM 449 CG ASP A 29 -5.812 5.057 -7.218 1.00 0.46 C ATOM 450 OD1 ASP A 29 -7.004 4.807 -6.937 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.315 4.786 -8.331 1.00 0.80 O ATOM 0 H ASP A 29 -3.720 7.852 -5.445 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.480 7.198 -6.128 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.991 6.020 -6.637 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.689 4.998 -5.397 1.00 0.24 H new ATOM 456 N ILE A 30 -7.183 6.053 -3.975 1.00 0.19 N ATOM 457 CA ILE A 30 -7.681 5.681 -2.671 1.00 0.18 C ATOM 458 C ILE A 30 -7.495 4.184 -2.482 1.00 0.17 C ATOM 459 O ILE A 30 -8.146 3.365 -3.138 1.00 0.23 O ATOM 460 CB ILE A 30 -9.168 6.092 -2.478 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.294 7.586 -2.121 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.833 5.251 -1.397 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.610 8.531 -3.092 1.00 0.22 C ATOM 0 H ILE A 30 -7.818 5.846 -4.746 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.113 6.218 -1.912 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.676 5.915 -3.426 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.352 7.845 -2.068 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.877 7.744 -1.127 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.872 5.560 -1.283 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.796 4.199 -1.680 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.307 5.391 -0.452 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.752 9.559 -2.760 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.544 8.306 -3.129 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.042 8.408 -4.085 1.00 0.22 H new ATOM 475 N LEU A 31 -6.570 3.842 -1.610 1.00 0.15 N ATOM 476 CA LEU A 31 -6.251 2.456 -1.334 1.00 0.15 C ATOM 477 C LEU A 31 -7.077 1.951 -0.164 1.00 0.14 C ATOM 478 O LEU A 31 -7.509 2.724 0.682 1.00 0.17 O ATOM 479 CB LEU A 31 -4.758 2.311 -1.014 1.00 0.16 C ATOM 480 CG LEU A 31 -3.818 2.123 -2.215 1.00 0.17 C ATOM 481 CD1 LEU A 31 -3.959 0.732 -2.803 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.063 3.181 -3.279 1.00 0.18 C ATOM 0 H LEU A 31 -6.020 4.513 -1.074 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.486 1.863 -2.218 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.438 3.197 -0.465 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.633 1.459 -0.345 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.796 2.240 -1.854 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.283 0.625 -3.651 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.710 -0.010 -2.045 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -4.986 0.580 -3.136 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.382 3.021 -4.115 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.092 3.112 -3.631 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.890 4.170 -2.855 1.00 0.18 H new ATOM 494 N THR A 32 -7.316 0.659 -0.140 1.00 0.16 N ATOM 495 CA THR A 32 -8.061 0.041 0.938 1.00 0.16 C ATOM 496 C THR A 32 -7.109 -0.716 1.855 1.00 0.14 C ATOM 497 O THR A 32 -6.335 -1.549 1.392 1.00 0.15 O ATOM 498 CB THR A 32 -9.126 -0.917 0.391 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.899 -0.247 -0.610 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.033 -1.397 1.508 1.00 0.20 C ATOM 0 H THR A 32 -7.003 0.009 -0.861 1.00 0.16 H new ATOM 0 HA THR A 32 -8.564 0.827 1.502 1.00 0.16 H new ATOM 0 HB THR A 32 -8.631 -1.783 -0.048 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.840 -0.229 -0.339 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.783 -2.076 1.102 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.440 -1.919 2.259 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.529 -0.542 1.967 1.00 0.20 H new ATOM 508 N LEU A 33 -7.158 -0.421 3.141 1.00 0.13 N ATOM 509 CA LEU A 33 -6.278 -1.068 4.100 1.00 0.12 C ATOM 510 C LEU A 33 -6.776 -2.459 4.459 1.00 0.13 C ATOM 511 O LEU A 33 -7.930 -2.647 4.843 1.00 0.20 O ATOM 512 CB LEU A 33 -6.138 -0.220 5.364 1.00 0.13 C ATOM 513 CG LEU A 33 -4.859 0.610 5.450 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.825 1.402 6.748 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.631 -0.282 5.343 1.00 0.13 C ATOM 0 H LEU A 33 -7.797 0.262 3.547 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.299 -1.167 3.631 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.994 0.452 5.428 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.184 -0.879 6.231 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.850 1.310 4.615 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.907 1.988 6.793 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.685 2.071 6.789 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.859 0.716 7.594 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.731 0.329 5.407 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.636 -1.007 6.157 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.646 -0.808 4.389 1.00 0.13 H new ATOM 527 N LEU A 34 -5.890 -3.429 4.324 1.00 0.13 N ATOM 528 CA LEU A 34 -6.202 -4.813 4.628 1.00 0.14 C ATOM 529 C LEU A 34 -5.468 -5.255 5.893 1.00 0.16 C ATOM 530 O LEU A 34 -6.020 -5.974 6.726 1.00 0.19 O ATOM 531 CB LEU A 34 -5.803 -5.707 3.453 1.00 0.15 C ATOM 532 CG LEU A 34 -6.286 -5.243 2.078 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.764 -6.177 1.001 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.808 -5.175 2.032 1.00 0.20 C ATOM 0 H LEU A 34 -4.934 -3.279 4.001 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.275 -4.903 4.796 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.716 -5.783 3.430 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.189 -6.710 3.635 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.897 -4.241 1.895 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.113 -5.839 0.025 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.674 -6.177 1.016 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.130 -7.187 1.187 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.128 -4.843 1.044 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.223 -6.163 2.234 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.164 -4.471 2.784 1.00 0.20 H new ATOM 546 N ASN A 35 -4.223 -4.816 6.026 1.00 0.15 N ATOM 547 CA ASN A 35 -3.401 -5.153 7.186 1.00 0.17 C ATOM 548 C ASN A 35 -2.330 -4.091 7.392 1.00 0.16 C ATOM 549 O ASN A 35 -1.475 -3.881 6.528 1.00 0.24 O ATOM 550 CB ASN A 35 -2.746 -6.528 7.015 1.00 0.20 C ATOM 551 CG ASN A 35 -2.100 -7.032 8.295 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.647 -6.253 9.131 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.045 -8.343 8.451 1.00 0.56 N ATOM 0 H ASN A 35 -3.756 -4.222 5.341 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.048 -5.188 8.063 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.497 -7.245 6.685 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.992 -6.472 6.230 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.616 -8.740 9.287 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.432 -8.958 7.735 1.00 0.56 H new ATOM 560 N SER A 36 -2.377 -3.426 8.532 1.00 0.17 N ATOM 561 CA SER A 36 -1.415 -2.389 8.848 1.00 0.17 C ATOM 562 C SER A 36 -0.676 -2.708 10.148 1.00 0.21 C ATOM 563 O SER A 36 -0.332 -1.807 10.919 1.00 0.26 O ATOM 564 CB SER A 36 -2.133 -1.043 8.947 1.00 0.21 C ATOM 565 OG SER A 36 -3.408 -1.196 9.544 1.00 0.29 O ATOM 0 H SER A 36 -3.076 -3.588 9.257 1.00 0.17 H new ATOM 0 HA SER A 36 -0.672 -2.339 8.052 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.533 -0.348 9.534 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.242 -0.610 7.953 1.00 0.21 H new ATOM 0 HG SER A 36 -3.850 -0.323 9.600 1.00 0.29 H new ATOM 571 N THR A 37 -0.419 -3.995 10.381 1.00 0.23 N ATOM 572 CA THR A 37 0.280 -4.430 11.584 1.00 0.30 C ATOM 573 C THR A 37 1.768 -4.082 11.502 1.00 0.28 C ATOM 574 O THR A 37 2.498 -4.139 12.496 1.00 0.32 O ATOM 575 CB THR A 37 0.080 -5.939 11.845 1.00 0.36 C ATOM 576 OG1 THR A 37 0.271 -6.227 13.236 1.00 0.44 O ATOM 577 CG2 THR A 37 1.021 -6.806 11.014 1.00 0.37 C ATOM 0 H THR A 37 -0.685 -4.752 9.751 1.00 0.23 H new ATOM 0 HA THR A 37 -0.152 -3.893 12.428 1.00 0.30 H new ATOM 0 HB THR A 37 -0.940 -6.180 11.547 1.00 0.36 H new ATOM 0 HG1 THR A 37 0.141 -7.186 13.392 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.838 -7.857 11.236 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.844 -6.623 9.954 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.054 -6.558 11.257 1.00 0.37 H new ATOM 585 N ASN A 38 2.196 -3.701 10.306 1.00 0.22 N ATOM 586 CA ASN A 38 3.573 -3.310 10.054 1.00 0.21 C ATOM 587 C ASN A 38 3.601 -1.792 9.947 1.00 0.20 C ATOM 588 O ASN A 38 2.618 -1.191 9.532 1.00 0.23 O ATOM 589 CB ASN A 38 4.067 -3.973 8.756 1.00 0.21 C ATOM 590 CG ASN A 38 5.567 -3.839 8.510 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.206 -2.882 8.940 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.138 -4.793 7.781 1.00 0.27 N ATOM 0 H ASN A 38 1.596 -3.655 9.483 1.00 0.22 H new ATOM 0 HA ASN A 38 4.234 -3.633 10.858 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.809 -5.032 8.782 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.533 -3.535 7.913 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.133 -4.743 7.565 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.581 -5.575 7.438 1.00 0.27 H new ATOM 599 N LYS A 39 4.697 -1.168 10.337 1.00 0.20 N ATOM 600 CA LYS A 39 4.776 0.290 10.281 1.00 0.23 C ATOM 601 C LYS A 39 5.517 0.787 9.043 1.00 0.18 C ATOM 602 O LYS A 39 5.509 1.980 8.748 1.00 0.25 O ATOM 603 CB LYS A 39 5.397 0.875 11.562 1.00 0.38 C ATOM 604 CG LYS A 39 6.876 0.572 11.801 1.00 1.06 C ATOM 605 CD LYS A 39 7.780 1.668 11.252 1.00 1.56 C ATOM 606 CE LYS A 39 9.226 1.457 11.671 1.00 2.65 C ATOM 607 NZ LYS A 39 10.183 2.071 10.712 1.00 3.36 N ATOM 0 H LYS A 39 5.534 -1.632 10.691 1.00 0.20 H new ATOM 0 HA LYS A 39 3.749 0.649 10.208 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.269 1.957 11.540 1.00 0.38 H new ATOM 0 HB3 LYS A 39 4.830 0.505 12.416 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.054 0.457 12.870 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.132 -0.378 11.331 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.714 1.685 10.164 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.435 2.639 11.608 1.00 1.56 H new ATOM 0 HE2 LYS A 39 9.382 1.885 12.661 1.00 2.65 H new ATOM 0 HE3 LYS A 39 9.428 0.389 11.750 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 11.056 1.507 10.683 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 9.756 2.097 9.764 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.407 3.040 11.017 1.00 3.36 H new ATOM 621 N ASP A 40 6.154 -0.115 8.315 1.00 0.17 N ATOM 622 CA ASP A 40 6.884 0.275 7.114 1.00 0.16 C ATOM 623 C ASP A 40 6.146 -0.162 5.859 1.00 0.13 C ATOM 624 O ASP A 40 6.220 0.492 4.816 1.00 0.14 O ATOM 625 CB ASP A 40 8.289 -0.328 7.108 1.00 0.22 C ATOM 626 CG ASP A 40 9.157 0.193 8.233 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.546 1.381 8.195 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.467 -0.584 9.157 1.00 0.64 O ATOM 0 H ASP A 40 6.183 -1.112 8.529 1.00 0.17 H new ATOM 0 HA ASP A 40 6.961 1.362 7.121 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.214 -1.413 7.186 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.769 -0.109 6.154 1.00 0.22 H new ATOM 633 N TRP A 41 5.415 -1.257 5.971 1.00 0.11 N ATOM 634 CA TRP A 41 4.677 -1.804 4.841 1.00 0.11 C ATOM 635 C TRP A 41 3.231 -2.072 5.218 1.00 0.10 C ATOM 636 O TRP A 41 2.951 -2.667 6.259 1.00 0.13 O ATOM 637 CB TRP A 41 5.335 -3.096 4.357 1.00 0.11 C ATOM 638 CG TRP A 41 6.706 -2.881 3.795 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.880 -2.874 4.490 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.046 -2.626 2.428 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.930 -2.650 3.635 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.446 -2.490 2.367 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.306 -2.505 1.249 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.115 -2.240 1.173 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.972 -2.253 0.067 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.365 -2.124 0.036 1.00 0.20 C ATOM 0 H TRP A 41 5.315 -1.788 6.836 1.00 0.11 H new ATOM 0 HA TRP A 41 4.694 -1.069 4.036 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.395 -3.799 5.187 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.704 -3.555 3.596 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.970 -3.023 5.556 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.913 -2.609 3.903 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.231 -2.607 1.263 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.190 -2.141 1.145 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.409 -2.154 -0.849 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.858 -1.929 -0.905 1.00 0.20 H new ATOM 657 N TRP A 42 2.314 -1.635 4.378 1.00 0.09 N ATOM 658 CA TRP A 42 0.903 -1.837 4.637 1.00 0.10 C ATOM 659 C TRP A 42 0.274 -2.664 3.529 1.00 0.11 C ATOM 660 O TRP A 42 0.508 -2.414 2.347 1.00 0.12 O ATOM 661 CB TRP A 42 0.173 -0.491 4.768 1.00 0.10 C ATOM 662 CG TRP A 42 0.308 0.136 6.124 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.070 -0.308 7.157 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.349 1.317 6.596 1.00 0.12 C ATOM 665 NE1 TRP A 42 0.932 0.523 8.239 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.067 1.529 7.918 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.242 2.216 6.029 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.385 2.600 8.680 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.694 3.281 6.784 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.264 3.463 8.097 1.00 0.19 C ATOM 0 H TRP A 42 2.520 -1.138 3.511 1.00 0.09 H new ATOM 0 HA TRP A 42 0.806 -2.376 5.579 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.562 0.198 4.018 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.885 -0.638 4.548 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.695 -1.189 7.130 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.400 0.408 9.138 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.579 2.085 5.011 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 -0.052 2.743 9.697 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.391 3.983 6.350 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.635 4.304 8.664 1.00 0.19 H new ATOM 681 N LYS A 43 -0.493 -3.671 3.916 1.00 0.12 N ATOM 682 CA LYS A 43 -1.179 -4.511 2.953 1.00 0.15 C ATOM 683 C LYS A 43 -2.446 -3.796 2.530 1.00 0.12 C ATOM 684 O LYS A 43 -3.334 -3.570 3.349 1.00 0.13 O ATOM 685 CB LYS A 43 -1.523 -5.872 3.558 1.00 0.22 C ATOM 686 CG LYS A 43 -2.048 -6.888 2.541 1.00 0.27 C ATOM 687 CD LYS A 43 -2.548 -8.149 3.231 1.00 0.43 C ATOM 688 CE LYS A 43 -2.784 -9.293 2.253 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.588 -8.877 1.072 1.00 1.83 N ATOM 0 H LYS A 43 -0.655 -3.925 4.891 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.532 -4.688 2.094 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.634 -6.280 4.039 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.272 -5.733 4.338 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.857 -6.442 1.962 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.256 -7.145 1.837 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.822 -8.461 3.982 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.476 -7.928 3.758 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.823 -9.682 1.916 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.295 -10.107 2.768 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.835 -9.715 0.508 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.458 -8.406 1.393 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.033 -8.219 0.489 1.00 1.83 H new ATOM 703 N VAL A 44 -2.518 -3.426 1.273 1.00 0.12 N ATOM 704 CA VAL A 44 -3.665 -2.707 0.765 1.00 0.12 C ATOM 705 C VAL A 44 -4.259 -3.382 -0.462 1.00 0.12 C ATOM 706 O VAL A 44 -3.709 -4.348 -0.998 1.00 0.17 O ATOM 707 CB VAL A 44 -3.302 -1.250 0.412 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.011 -0.438 1.668 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.113 -1.220 -0.535 1.00 0.17 C ATOM 0 H VAL A 44 -1.793 -3.611 0.580 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.408 -2.711 1.562 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.158 -0.795 -0.087 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.758 0.585 1.389 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -3.892 -0.432 2.310 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.174 -0.885 2.205 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.866 -0.186 -0.777 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.256 -1.695 -0.058 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.363 -1.757 -1.450 1.00 0.17 H new ATOM 719 N GLU A 45 -5.393 -2.860 -0.880 1.00 0.13 N ATOM 720 CA GLU A 45 -6.117 -3.366 -2.028 1.00 0.16 C ATOM 721 C GLU A 45 -6.325 -2.271 -3.067 1.00 0.16 C ATOM 722 O GLU A 45 -6.783 -1.172 -2.738 1.00 0.18 O ATOM 723 CB GLU A 45 -7.484 -3.894 -1.560 1.00 0.27 C ATOM 724 CG GLU A 45 -8.432 -4.257 -2.690 1.00 0.40 C ATOM 725 CD GLU A 45 -9.864 -3.855 -2.396 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.365 -4.208 -1.307 1.00 0.93 O ATOM 727 OE2 GLU A 45 -10.498 -3.199 -3.249 1.00 1.35 O ATOM 0 H GLU A 45 -5.843 -2.064 -0.428 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.537 -4.167 -2.486 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.327 -4.774 -0.936 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -7.957 -3.139 -0.932 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.102 -3.770 -3.608 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -8.388 -5.332 -2.866 1.00 0.40 H new ATOM 734 N VAL A 46 -5.981 -2.574 -4.313 1.00 0.18 N ATOM 735 CA VAL A 46 -6.173 -1.649 -5.425 1.00 0.21 C ATOM 736 C VAL A 46 -6.824 -2.384 -6.547 1.00 0.24 C ATOM 737 O VAL A 46 -6.191 -3.234 -7.166 1.00 0.25 O ATOM 738 CB VAL A 46 -4.898 -1.040 -6.014 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.928 0.468 -5.865 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.662 -1.668 -5.416 1.00 0.26 C ATOM 0 H VAL A 46 -5.562 -3.465 -4.581 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.763 -0.834 -5.006 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.857 -1.260 -7.081 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.017 0.893 -6.287 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.794 0.869 -6.393 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.995 0.728 -4.809 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.774 -1.214 -5.855 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.657 -1.506 -4.338 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.662 -2.738 -5.622 1.00 0.26 H new ATOM 750 N ASN A 47 -8.070 -2.048 -6.794 1.00 0.31 N ATOM 751 CA ASN A 47 -8.863 -2.650 -7.844 1.00 0.40 C ATOM 752 C ASN A 47 -8.543 -4.093 -8.097 1.00 0.46 C ATOM 753 O ASN A 47 -7.722 -4.480 -8.932 1.00 0.94 O ATOM 754 CB ASN A 47 -8.815 -1.877 -9.115 1.00 0.46 C ATOM 755 CG ASN A 47 -7.432 -1.416 -9.557 1.00 0.92 C ATOM 756 OD1 ASN A 47 -6.746 -2.110 -10.306 1.00 1.69 O ATOM 757 ND2 ASN A 47 -7.018 -0.237 -9.121 1.00 0.88 N ATOM 0 H ASN A 47 -8.570 -1.336 -6.262 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.883 -2.615 -7.462 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.244 -2.490 -9.908 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -9.453 -1.000 -9.009 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -6.106 0.120 -9.405 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -7.611 0.314 -8.501 1.00 0.88 H new ATOM 764 N ASP A 48 -9.301 -4.842 -7.390 1.00 0.33 N ATOM 765 CA ASP A 48 -9.246 -6.315 -7.355 1.00 0.32 C ATOM 766 C ASP A 48 -7.864 -6.881 -6.950 1.00 0.28 C ATOM 767 O ASP A 48 -7.736 -8.084 -6.718 1.00 0.33 O ATOM 768 CB ASP A 48 -9.650 -6.891 -8.714 1.00 0.38 C ATOM 769 CG ASP A 48 -10.035 -8.358 -8.640 1.00 0.47 C ATOM 770 OD1 ASP A 48 -11.202 -8.662 -8.304 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.166 -9.218 -8.900 1.00 0.52 O ATOM 0 H ASP A 48 -10.023 -4.460 -6.779 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.950 -6.621 -6.581 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.489 -6.319 -9.111 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.823 -6.772 -9.414 1.00 0.38 H new ATOM 776 N ARG A 49 -6.837 -6.043 -6.849 1.00 0.23 N ATOM 777 CA ARG A 49 -5.503 -6.523 -6.496 1.00 0.21 C ATOM 778 C ARG A 49 -5.232 -6.299 -5.019 1.00 0.19 C ATOM 779 O ARG A 49 -5.677 -5.311 -4.442 1.00 0.30 O ATOM 780 CB ARG A 49 -4.422 -5.828 -7.333 1.00 0.25 C ATOM 781 CG ARG A 49 -4.550 -6.045 -8.839 1.00 0.31 C ATOM 782 CD ARG A 49 -4.355 -7.507 -9.230 1.00 0.35 C ATOM 783 NE ARG A 49 -5.577 -8.303 -9.073 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.586 -9.615 -8.825 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.446 -10.284 -8.711 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.737 -10.256 -8.685 1.00 0.51 N ATOM 0 H ARG A 49 -6.900 -5.037 -7.005 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.469 -7.591 -6.709 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.454 -4.758 -7.129 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.444 -6.185 -7.009 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.533 -5.710 -9.170 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.813 -5.431 -9.357 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -4.022 -7.560 -10.267 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.563 -7.940 -8.619 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.474 -7.825 -9.158 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.556 -9.796 -8.813 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.460 -11.286 -8.521 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.617 -9.747 -8.767 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.743 -11.258 -8.496 1.00 0.51 H new ATOM 800 N GLN A 50 -4.497 -7.214 -4.414 1.00 0.15 N ATOM 801 CA GLN A 50 -4.172 -7.122 -3.002 1.00 0.14 C ATOM 802 C GLN A 50 -2.690 -7.376 -2.782 1.00 0.12 C ATOM 803 O GLN A 50 -2.155 -8.401 -3.204 1.00 0.18 O ATOM 804 CB GLN A 50 -4.997 -8.125 -2.196 1.00 0.18 C ATOM 805 CG GLN A 50 -6.496 -7.881 -2.266 1.00 0.24 C ATOM 806 CD GLN A 50 -7.287 -8.832 -1.396 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.352 -8.488 -0.882 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.766 -10.031 -1.220 1.00 1.19 N ATOM 0 H GLN A 50 -4.112 -8.034 -4.882 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.412 -6.115 -2.661 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.784 -9.131 -2.558 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.680 -8.088 -1.154 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.707 -6.856 -1.961 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.828 -7.981 -3.300 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.881 -10.273 -1.665 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -7.248 -10.716 -0.638 1.00 1.19 H new ATOM 817 N GLY A 51 -2.035 -6.453 -2.101 1.00 0.10 N ATOM 818 CA GLY A 51 -0.616 -6.594 -1.846 1.00 0.10 C ATOM 819 C GLY A 51 -0.072 -5.512 -0.956 1.00 0.09 C ATOM 820 O GLY A 51 -0.828 -4.717 -0.412 1.00 0.11 O ATOM 0 H GLY A 51 -2.458 -5.607 -1.719 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.429 -7.564 -1.386 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.079 -6.582 -2.794 1.00 0.10 H new ATOM 824 N PHE A 52 1.234 -5.479 -0.803 1.00 0.09 N ATOM 825 CA PHE A 52 1.871 -4.527 0.089 1.00 0.09 C ATOM 826 C PHE A 52 2.443 -3.311 -0.618 1.00 0.09 C ATOM 827 O PHE A 52 2.886 -3.378 -1.769 1.00 0.09 O ATOM 828 CB PHE A 52 2.986 -5.229 0.858 1.00 0.11 C ATOM 829 CG PHE A 52 2.483 -6.207 1.878 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.907 -7.409 1.487 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.593 -5.923 3.228 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.450 -8.307 2.434 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.139 -6.815 4.178 1.00 0.16 C ATOM 834 CZ PHE A 52 1.565 -8.010 3.780 1.00 0.19 C ATOM 0 H PHE A 52 1.881 -6.103 -1.286 1.00 0.09 H new ATOM 0 HA PHE A 52 1.093 -4.161 0.759 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.631 -5.752 0.152 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.601 -4.480 1.357 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.816 -7.644 0.437 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.040 -4.991 3.542 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.003 -9.240 2.123 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.231 -6.582 5.228 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.207 -8.710 4.520 1.00 0.19 H new ATOM 844 N VAL A 53 2.398 -2.198 0.100 1.00 0.10 N ATOM 845 CA VAL A 53 2.937 -0.925 -0.345 1.00 0.10 C ATOM 846 C VAL A 53 3.571 -0.228 0.852 1.00 0.10 C ATOM 847 O VAL A 53 3.239 -0.546 1.998 1.00 0.10 O ATOM 848 CB VAL A 53 1.856 0.015 -0.935 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.104 -0.658 -2.060 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.897 0.482 0.151 1.00 0.11 C ATOM 0 H VAL A 53 1.976 -2.156 1.028 1.00 0.10 H new ATOM 0 HA VAL A 53 3.660 -1.133 -1.133 1.00 0.10 H new ATOM 0 HB VAL A 53 2.360 0.890 -1.346 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.352 0.025 -2.455 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.801 -0.928 -2.853 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.616 -1.557 -1.684 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.146 1.141 -0.285 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.406 -0.382 0.599 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.452 1.022 0.919 1.00 0.11 H new ATOM 860 N PRO A 54 4.509 0.692 0.619 1.00 0.10 N ATOM 861 CA PRO A 54 5.154 1.445 1.695 1.00 0.11 C ATOM 862 C PRO A 54 4.141 2.252 2.500 1.00 0.10 C ATOM 863 O PRO A 54 3.381 3.040 1.936 1.00 0.10 O ATOM 864 CB PRO A 54 6.093 2.394 0.948 1.00 0.11 C ATOM 865 CG PRO A 54 6.341 1.724 -0.354 1.00 0.12 C ATOM 866 CD PRO A 54 5.048 1.050 -0.699 1.00 0.12 C ATOM 0 HA PRO A 54 5.658 0.794 2.409 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.638 3.375 0.809 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.021 2.548 1.498 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.626 2.445 -1.120 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.154 1.002 -0.277 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.378 1.715 -1.244 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.204 0.171 -1.325 1.00 0.12 H new ATOM 874 N ALA A 55 4.135 2.062 3.810 1.00 0.11 N ATOM 875 CA ALA A 55 3.216 2.787 4.684 1.00 0.11 C ATOM 876 C ALA A 55 3.474 4.287 4.594 1.00 0.12 C ATOM 877 O ALA A 55 2.563 5.098 4.731 1.00 0.16 O ATOM 878 CB ALA A 55 3.371 2.318 6.120 1.00 0.12 C ATOM 0 H ALA A 55 4.755 1.413 4.295 1.00 0.11 H new ATOM 0 HA ALA A 55 2.196 2.585 4.357 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.680 2.868 6.759 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.152 1.252 6.180 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.393 2.497 6.453 1.00 0.12 H new ATOM 884 N ALA A 56 4.731 4.637 4.332 1.00 0.12 N ATOM 885 CA ALA A 56 5.143 6.031 4.204 1.00 0.15 C ATOM 886 C ALA A 56 4.624 6.647 2.908 1.00 0.14 C ATOM 887 O ALA A 56 4.809 7.834 2.652 1.00 0.17 O ATOM 888 CB ALA A 56 6.662 6.134 4.254 1.00 0.17 C ATOM 0 H ALA A 56 5.488 3.966 4.203 1.00 0.12 H new ATOM 0 HA ALA A 56 4.714 6.585 5.039 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.959 7.178 4.158 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.022 5.740 5.204 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.093 5.557 3.436 1.00 0.17 H new ATOM 894 N TYR A 57 3.970 5.830 2.095 1.00 0.12 N ATOM 895 CA TYR A 57 3.422 6.289 0.822 1.00 0.12 C ATOM 896 C TYR A 57 1.914 6.393 0.910 1.00 0.12 C ATOM 897 O TYR A 57 1.245 6.712 -0.071 1.00 0.13 O ATOM 898 CB TYR A 57 3.766 5.312 -0.304 1.00 0.11 C ATOM 899 CG TYR A 57 5.162 5.435 -0.850 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.269 5.426 -0.010 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.374 5.533 -2.217 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.545 5.516 -0.520 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.645 5.616 -2.735 1.00 0.14 C ATOM 904 CZ TYR A 57 7.729 5.608 -1.883 1.00 0.14 C ATOM 905 OH TYR A 57 8.999 5.684 -2.398 1.00 0.17 O ATOM 0 H TYR A 57 3.804 4.843 2.293 1.00 0.12 H new ATOM 0 HA TYR A 57 3.859 7.265 0.608 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.624 4.295 0.062 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.059 5.459 -1.120 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.127 5.347 1.058 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.526 5.544 -2.886 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.397 5.515 0.144 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.793 5.687 -3.802 1.00 0.14 H new ATOM 0 HH TYR A 57 9.639 5.339 -1.741 1.00 0.17 H new ATOM 915 N VAL A 58 1.383 6.140 2.089 1.00 0.13 N ATOM 916 CA VAL A 58 -0.047 6.148 2.279 1.00 0.13 C ATOM 917 C VAL A 58 -0.439 6.906 3.554 1.00 0.16 C ATOM 918 O VAL A 58 0.282 6.884 4.553 1.00 0.19 O ATOM 919 CB VAL A 58 -0.554 4.687 2.304 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.302 4.365 3.576 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.404 4.382 1.082 1.00 0.12 C ATOM 0 H VAL A 58 1.923 5.927 2.928 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.519 6.676 1.451 1.00 0.13 H new ATOM 0 HB VAL A 58 0.326 4.044 2.278 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.639 3.329 3.548 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.643 4.509 4.432 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.165 5.024 3.667 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.747 3.348 1.126 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.266 5.049 1.062 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.810 4.529 0.180 1.00 0.12 H new ATOM 931 N LYS A 59 -1.570 7.600 3.491 1.00 0.16 N ATOM 932 CA LYS A 59 -2.082 8.374 4.618 1.00 0.21 C ATOM 933 C LYS A 59 -3.494 7.913 4.964 1.00 0.17 C ATOM 934 O LYS A 59 -4.309 7.695 4.074 1.00 0.16 O ATOM 935 CB LYS A 59 -2.085 9.873 4.261 1.00 0.28 C ATOM 936 CG LYS A 59 -3.129 10.690 5.004 1.00 0.25 C ATOM 937 CD LYS A 59 -3.768 11.733 4.101 1.00 0.43 C ATOM 938 CE LYS A 59 -5.285 11.739 4.233 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.725 12.114 5.605 1.00 0.53 N ATOM 0 H LYS A 59 -2.158 7.642 2.659 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.439 8.218 5.484 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.099 10.287 4.472 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -2.253 9.979 3.189 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.899 10.027 5.397 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.666 11.182 5.859 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.377 12.719 4.351 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.494 11.535 3.065 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.709 12.439 3.513 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.674 10.752 3.985 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.678 12.529 5.563 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.743 11.267 6.208 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -5.062 12.809 6.004 1.00 0.53 H new ATOM 953 N LYS A 60 -3.774 7.756 6.250 1.00 0.18 N ATOM 954 CA LYS A 60 -5.092 7.315 6.697 1.00 0.18 C ATOM 955 C LYS A 60 -6.162 8.331 6.361 1.00 0.20 C ATOM 956 O LYS A 60 -5.979 9.532 6.552 1.00 0.25 O ATOM 957 CB LYS A 60 -5.113 7.076 8.208 1.00 0.20 C ATOM 958 CG LYS A 60 -4.013 6.167 8.708 1.00 0.59 C ATOM 959 CD LYS A 60 -4.368 4.697 8.530 1.00 0.19 C ATOM 960 CE LYS A 60 -4.651 4.032 9.867 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.854 4.605 10.525 1.00 0.84 N ATOM 0 H LYS A 60 -3.108 7.927 7.003 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.300 6.382 6.173 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -5.035 8.036 8.717 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.076 6.647 8.483 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -3.090 6.385 8.172 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -3.825 6.370 9.762 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -5.242 4.607 7.884 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.548 4.180 8.031 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -4.794 2.962 9.718 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.788 4.150 10.522 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -6.054 4.081 11.401 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.682 5.605 10.752 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -6.669 4.531 9.884 1.00 0.84 H new ATOM 975 N LEU A 61 -7.274 7.839 5.854 1.00 0.22 N ATOM 976 CA LEU A 61 -8.394 8.706 5.515 1.00 0.27 C ATOM 977 C LEU A 61 -9.350 8.827 6.700 1.00 0.42 C ATOM 978 O LEU A 61 -10.021 9.848 6.871 1.00 0.54 O ATOM 979 CB LEU A 61 -9.127 8.194 4.270 1.00 0.24 C ATOM 980 CG LEU A 61 -8.406 8.440 2.938 1.00 0.21 C ATOM 981 CD1 LEU A 61 -9.062 7.644 1.825 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.401 9.921 2.580 1.00 0.26 C ATOM 0 H LEU A 61 -7.430 6.849 5.667 1.00 0.22 H new ATOM 0 HA LEU A 61 -8.003 9.697 5.286 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.294 7.123 4.382 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -10.108 8.667 4.226 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.374 8.110 3.053 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.538 7.830 0.887 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.016 6.581 2.062 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -10.104 7.948 1.725 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.883 10.064 1.632 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.427 10.277 2.491 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.889 10.482 3.361 1.00 0.26 H new ATOM 994 N ASP A 62 -9.396 7.794 7.531 1.00 0.47 N ATOM 995 CA ASP A 62 -10.257 7.797 8.701 1.00 0.63 C ATOM 996 C ASP A 62 -9.421 7.901 9.967 1.00 1.06 C ATOM 997 O ASP A 62 -9.592 8.883 10.720 1.00 1.65 O ATOM 998 CB ASP A 62 -11.109 6.532 8.746 1.00 1.20 C ATOM 999 CG ASP A 62 -11.967 6.462 9.991 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -13.036 7.105 10.025 1.00 1.72 O ATOM 1001 OD2 ASP A 62 -11.566 5.768 10.949 1.00 2.41 O ATOM 1002 OXT ASP A 62 -8.571 7.012 10.189 1.00 1.83 O ATOM 0 H ASP A 62 -8.845 6.943 7.414 1.00 0.47 H new ATOM 0 HA ASP A 62 -10.919 8.661 8.637 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.749 6.496 7.864 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -10.460 5.657 8.705 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 4.471 -10.265 2.895 1.00 0.52 C HETATM 1009 O ACE B 0 4.525 -9.417 2.007 1.00 1.02 O HETATM 1010 CH3 ACE B 0 4.071 -11.682 2.589 1.00 0.57 C HETATM 0 H1 ACE B 0 4.882 -12.356 2.863 1.00 0.57 H new HETATM 0 H2 ACE B 0 3.178 -11.939 3.158 1.00 0.57 H new HETATM 0 H3 ACE B 0 3.863 -11.779 1.524 1.00 0.57 H new ATOM 1014 N ALA B 1 4.770 -10.006 4.158 1.00 0.54 N ATOM 1015 CA ALA B 1 5.164 -8.674 4.590 1.00 0.46 C ATOM 1016 C ALA B 1 6.666 -8.480 4.445 1.00 0.42 C ATOM 1017 O ALA B 1 7.456 -9.181 5.081 1.00 0.44 O ATOM 1018 CB ALA B 1 4.738 -8.431 6.029 1.00 0.60 C ATOM 0 H ALA B 1 4.747 -10.702 4.903 1.00 0.54 H new ATOM 0 HA ALA B 1 4.661 -7.949 3.950 1.00 0.46 H new ATOM 0 HB1 ALA B 1 5.041 -7.430 6.334 1.00 0.60 H new ATOM 0 HB2 ALA B 1 3.655 -8.522 6.108 1.00 0.60 H new ATOM 0 HB3 ALA B 1 5.212 -9.167 6.678 1.00 0.60 H new ATOM 1024 N PRO B 2 7.074 -7.536 3.587 1.00 0.45 N ATOM 1025 CA PRO B 2 8.486 -7.232 3.352 1.00 0.49 C ATOM 1026 C PRO B 2 9.167 -6.729 4.618 1.00 0.52 C ATOM 1027 O PRO B 2 8.813 -5.680 5.152 1.00 0.56 O ATOM 1028 CB PRO B 2 8.450 -6.129 2.287 1.00 0.54 C ATOM 1029 CG PRO B 2 7.101 -6.234 1.668 1.00 0.54 C ATOM 1030 CD PRO B 2 6.191 -6.694 2.765 1.00 0.50 C ATOM 0 HA PRO B 2 9.051 -8.111 3.041 1.00 0.49 H new ATOM 0 HB2 PRO B 2 8.605 -5.146 2.732 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.236 -6.271 1.546 1.00 0.54 H new ATOM 0 HG2 PRO B 2 6.778 -5.273 1.267 1.00 0.54 H new ATOM 0 HG3 PRO B 2 7.104 -6.941 0.838 1.00 0.54 H new ATOM 0 HD2 PRO B 2 5.786 -5.856 3.333 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.341 -7.256 2.377 1.00 0.50 H new ATOM 1038 N SER B 3 10.139 -7.482 5.099 1.00 0.58 N ATOM 1039 CA SER B 3 10.858 -7.110 6.301 1.00 0.65 C ATOM 1040 C SER B 3 12.143 -6.364 5.956 1.00 0.60 C ATOM 1041 O SER B 3 13.249 -6.868 6.166 1.00 0.80 O ATOM 1042 CB SER B 3 11.156 -8.354 7.133 1.00 0.81 C ATOM 1043 OG SER B 3 9.972 -9.108 7.353 1.00 0.95 O ATOM 0 H SER B 3 10.448 -8.356 4.674 1.00 0.58 H new ATOM 0 HA SER B 3 10.234 -6.438 6.890 1.00 0.65 H new ATOM 0 HB2 SER B 3 11.896 -8.970 6.622 1.00 0.81 H new ATOM 0 HB3 SER B 3 11.590 -8.062 8.089 1.00 0.81 H new ATOM 0 HG SER B 3 10.184 -9.902 7.887 1.00 0.95 H new ATOM 1049 N TYR B 4 11.983 -5.171 5.401 1.00 0.49 N ATOM 1050 CA TYR B 4 13.109 -4.335 5.028 1.00 0.47 C ATOM 1051 C TYR B 4 12.639 -2.907 4.800 1.00 0.40 C ATOM 1052 O TYR B 4 11.449 -2.669 4.592 1.00 0.41 O ATOM 1053 CB TYR B 4 13.836 -4.881 3.788 1.00 0.51 C ATOM 1054 CG TYR B 4 12.948 -5.187 2.598 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.623 -4.203 1.676 1.00 0.48 C ATOM 1056 CD2 TYR B 4 12.458 -6.470 2.387 1.00 0.59 C ATOM 1057 CE1 TYR B 4 11.830 -4.487 0.581 1.00 0.52 C ATOM 1058 CE2 TYR B 4 11.662 -6.759 1.296 1.00 0.63 C ATOM 1059 CZ TYR B 4 11.353 -5.765 0.395 1.00 0.59 C ATOM 1060 OH TYR B 4 10.562 -6.048 -0.697 1.00 0.67 O ATOM 0 H TYR B 4 11.072 -4.759 5.198 1.00 0.49 H new ATOM 0 HA TYR B 4 13.827 -4.344 5.848 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.590 -4.156 3.481 1.00 0.51 H new ATOM 0 HB3 TYR B 4 14.365 -5.792 4.069 1.00 0.51 H new ATOM 0 HD1 TYR B 4 12.996 -3.199 1.816 1.00 0.48 H new ATOM 0 HD2 TYR B 4 12.704 -7.254 3.088 1.00 0.59 H new ATOM 0 HE1 TYR B 4 11.585 -3.709 -0.127 1.00 0.52 H new ATOM 0 HE2 TYR B 4 11.284 -7.760 1.150 1.00 0.63 H new ATOM 0 HH TYR B 4 10.310 -6.995 -0.682 1.00 0.67 H new ATOM 1070 N SER B 5 13.572 -1.971 4.844 1.00 0.45 N ATOM 1071 CA SER B 5 13.266 -0.559 4.667 1.00 0.46 C ATOM 1072 C SER B 5 12.666 -0.280 3.290 1.00 0.33 C ATOM 1073 O SER B 5 13.217 -0.695 2.267 1.00 0.41 O ATOM 1074 CB SER B 5 14.538 0.269 4.860 1.00 0.67 C ATOM 1075 OG SER B 5 15.343 -0.263 5.906 1.00 0.90 O ATOM 0 H SER B 5 14.560 -2.166 5.003 1.00 0.45 H new ATOM 0 HA SER B 5 12.524 -0.277 5.414 1.00 0.46 H new ATOM 0 HB2 SER B 5 15.108 0.287 3.931 1.00 0.67 H new ATOM 0 HB3 SER B 5 14.272 1.301 5.090 1.00 0.67 H new ATOM 0 HG SER B 5 16.150 0.283 6.008 1.00 0.90 H new ATOM 1081 N PRO B 6 11.508 0.405 3.254 1.00 0.27 N ATOM 1082 CA PRO B 6 10.832 0.763 2.004 1.00 0.25 C ATOM 1083 C PRO B 6 11.610 1.816 1.215 1.00 0.23 C ATOM 1084 O PRO B 6 12.430 2.545 1.783 1.00 0.29 O ATOM 1085 CB PRO B 6 9.487 1.328 2.468 1.00 0.38 C ATOM 1086 CG PRO B 6 9.724 1.793 3.862 1.00 0.50 C ATOM 1087 CD PRO B 6 10.758 0.868 4.439 1.00 0.44 C ATOM 0 HA PRO B 6 10.736 -0.090 1.333 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.162 2.148 1.828 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.707 0.568 2.433 1.00 0.38 H new ATOM 0 HG2 PRO B 6 10.074 2.825 3.874 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.804 1.761 4.445 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.406 1.383 5.148 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.299 0.036 4.973 1.00 0.44 H new ATOM 1095 N PRO B 7 11.373 1.906 -0.103 1.00 0.31 N ATOM 1096 CA PRO B 7 12.062 2.873 -0.970 1.00 0.38 C ATOM 1097 C PRO B 7 11.722 4.322 -0.625 1.00 0.30 C ATOM 1098 O PRO B 7 10.568 4.645 -0.333 1.00 0.32 O ATOM 1099 CB PRO B 7 11.554 2.526 -2.372 1.00 0.54 C ATOM 1100 CG PRO B 7 10.263 1.822 -2.150 1.00 0.61 C ATOM 1101 CD PRO B 7 10.418 1.074 -0.857 1.00 0.47 C ATOM 0 HA PRO B 7 13.145 2.805 -0.864 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.416 3.423 -2.975 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.263 1.891 -2.903 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.436 2.530 -2.095 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.044 1.140 -2.972 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.468 0.975 -0.332 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.800 0.066 -1.018 1.00 0.47 H new ATOM 1109 N PRO B 8 12.734 5.210 -0.646 1.00 0.36 N ATOM 1110 CA PRO B 8 12.551 6.633 -0.340 1.00 0.40 C ATOM 1111 C PRO B 8 11.537 7.297 -1.269 1.00 0.37 C ATOM 1112 O PRO B 8 11.576 7.089 -2.482 1.00 0.43 O ATOM 1113 CB PRO B 8 13.948 7.236 -0.551 1.00 0.56 C ATOM 1114 CG PRO B 8 14.690 6.234 -1.363 1.00 0.67 C ATOM 1115 CD PRO B 8 14.136 4.897 -0.967 1.00 0.53 C ATOM 0 HA PRO B 8 12.161 6.783 0.666 1.00 0.40 H new ATOM 0 HB2 PRO B 8 13.889 8.194 -1.067 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.446 7.417 0.401 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.552 6.415 -2.429 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.761 6.287 -1.167 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.214 4.171 -1.776 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.664 4.478 -0.110 1.00 0.53 H new ATOM 1123 N PRO B 9 10.611 8.091 -0.703 1.00 0.45 N ATOM 1124 CA PRO B 9 9.569 8.787 -1.470 1.00 0.57 C ATOM 1125 C PRO B 9 10.124 9.565 -2.659 1.00 0.65 C ATOM 1126 O PRO B 9 11.026 10.394 -2.507 1.00 0.72 O ATOM 1127 CB PRO B 9 8.958 9.744 -0.448 1.00 0.74 C ATOM 1128 CG PRO B 9 9.185 9.083 0.865 1.00 0.76 C ATOM 1129 CD PRO B 9 10.502 8.369 0.741 1.00 0.57 C ATOM 0 HA PRO B 9 8.857 8.086 -1.905 1.00 0.57 H new ATOM 0 HB2 PRO B 9 9.435 10.723 -0.487 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.896 9.899 -0.636 1.00 0.74 H new ATOM 0 HG2 PRO B 9 9.211 9.815 1.672 1.00 0.76 H new ATOM 0 HG3 PRO B 9 8.381 8.384 1.095 1.00 0.76 H new ATOM 0 HD2 PRO B 9 11.328 8.987 1.094 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.517 7.451 1.328 1.00 0.57 H new ATOM 1137 N PRO B 10 9.602 9.285 -3.863 1.00 0.79 N ATOM 1138 CA PRO B 10 10.017 9.937 -5.092 1.00 0.99 C ATOM 1139 C PRO B 10 9.226 11.212 -5.352 1.00 1.14 C ATOM 1140 O PRO B 10 9.790 12.315 -5.172 1.00 1.49 O ATOM 1141 CB PRO B 10 9.714 8.888 -6.175 1.00 1.20 C ATOM 1142 CG PRO B 10 8.975 7.776 -5.489 1.00 1.21 C ATOM 1143 CD PRO B 10 8.567 8.294 -4.138 1.00 0.89 C ATOM 1144 OXT PRO B 10 8.038 11.111 -5.724 1.00 1.75 O ATOM 0 HA PRO B 10 11.063 10.244 -5.062 1.00 0.99 H new ATOM 0 HB2 PRO B 10 9.113 9.318 -6.976 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.634 8.521 -6.629 1.00 1.20 H new ATOM 0 HG2 PRO B 10 8.101 7.477 -6.068 1.00 1.21 H new ATOM 0 HG3 PRO B 10 9.608 6.894 -5.390 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.572 8.739 -4.156 1.00 0.89 H new ATOM 0 HD3 PRO B 10 8.550 7.504 -3.387 1.00 0.89 H new TER 1152 PRO B 10