USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=20 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+ 180:sc= 0.117! (180deg=-0.993!) USER MOD Set 1.2: B 4 TYR OH : rot 180:sc= 0.912 USER MOD Set 2.1: A 1 MET N :NH3+ 147:sc= 0.741 (180deg=-1.35!) USER MOD Set 2.2: A 50 GLN : amide:sc= -0.104 K(o=0.64,f=-8!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 16:sc= 0.838 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= 1.31 (180deg=1.05) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -156:sc= -0.714! USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-1.8,f=0) USER MOD Single : A 19 SER OG : rot -94:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 89:sc= 1.43 USER MOD Single : A 25 MET CE :methyl 162:sc= -9.38! (180deg=-10.3!) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 1.25 (180deg=0.827) USER MOD Single : A 27 LYS NZ :NH3+ 136:sc= 1.27 (180deg=0.615) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.481 USER MOD Single : A 35 ASN : amide:sc= -0.319 K(o=-0.32,f=-5.6!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -41:sc= 0.0236 USER MOD Single : A 38 ASN : amide:sc= -0.252 K(o=-0.25,f=-12!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.48 X(o=-2.5,f=-3) USER MOD Single : A 57 TYR OH : rot 19:sc= 0.277 USER MOD Single : A 59 LYS NZ :NH3+ 140:sc= 1.2 (180deg=0.227) USER MOD Single : A 60 LYS NZ :NH3+ -120:sc= 1.31 (180deg=-1.51) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.441 -8.699 -2.806 1.00 4.72 N ATOM 2 CA MET A 1 -11.894 -8.956 -2.898 1.00 3.91 C ATOM 3 C MET A 1 -12.677 -7.923 -2.095 1.00 3.33 C ATOM 4 O MET A 1 -13.518 -8.277 -1.271 1.00 3.61 O ATOM 5 CB MET A 1 -12.215 -10.361 -2.383 1.00 4.55 C ATOM 6 CG MET A 1 -11.937 -11.464 -3.388 1.00 4.71 C ATOM 7 SD MET A 1 -13.101 -11.452 -4.767 1.00 4.13 S ATOM 8 CE MET A 1 -12.609 -12.938 -5.636 1.00 4.87 C ATOM 0 H1 MET A 1 -9.926 -9.602 -2.836 1.00 4.72 H new ATOM 0 H2 MET A 1 -10.142 -8.104 -3.605 1.00 4.72 H new ATOM 0 H3 MET A 1 -10.231 -8.210 -1.913 1.00 4.72 H new ATOM 0 HA MET A 1 -12.188 -8.881 -3.945 1.00 3.91 H new ATOM 0 HB2 MET A 1 -11.631 -10.549 -1.482 1.00 4.55 H new ATOM 0 HB3 MET A 1 -13.266 -10.401 -2.096 1.00 4.55 H new ATOM 0 HG2 MET A 1 -10.923 -11.354 -3.772 1.00 4.71 H new ATOM 0 HG3 MET A 1 -11.985 -12.430 -2.885 1.00 4.71 H new ATOM 0 HE1 MET A 1 -13.238 -13.070 -6.516 1.00 4.87 H new ATOM 0 HE2 MET A 1 -11.567 -12.851 -5.944 1.00 4.87 H new ATOM 0 HE3 MET A 1 -12.722 -13.799 -4.977 1.00 4.87 H new ATOM 20 N ASP A 2 -12.394 -6.649 -2.331 1.00 2.92 N ATOM 21 CA ASP A 2 -13.088 -5.577 -1.632 1.00 2.35 C ATOM 22 C ASP A 2 -13.440 -4.460 -2.600 1.00 1.49 C ATOM 23 O ASP A 2 -12.936 -4.413 -3.724 1.00 2.19 O ATOM 24 CB ASP A 2 -12.243 -5.014 -0.483 1.00 3.12 C ATOM 25 CG ASP A 2 -13.099 -4.477 0.646 1.00 3.49 C ATOM 26 OD1 ASP A 2 -13.678 -3.376 0.507 1.00 3.74 O ATOM 27 OD2 ASP A 2 -13.210 -5.162 1.681 1.00 3.78 O ATOM 0 H ASP A 2 -11.691 -6.334 -2.999 1.00 2.92 H new ATOM 0 HA ASP A 2 -14.001 -5.997 -1.210 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -11.587 -5.796 -0.100 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -11.602 -4.218 -0.862 1.00 3.12 H new ATOM 32 N GLU A 3 -14.297 -3.563 -2.159 1.00 1.10 N ATOM 33 CA GLU A 3 -14.716 -2.439 -2.982 1.00 1.61 C ATOM 34 C GLU A 3 -14.585 -1.152 -2.173 1.00 1.59 C ATOM 35 O GLU A 3 -15.529 -0.369 -2.069 1.00 2.54 O ATOM 36 CB GLU A 3 -16.156 -2.641 -3.470 1.00 2.55 C ATOM 37 CG GLU A 3 -16.473 -1.899 -4.754 1.00 3.11 C ATOM 38 CD GLU A 3 -17.570 -2.564 -5.558 1.00 3.06 C ATOM 39 OE1 GLU A 3 -17.764 -3.792 -5.419 1.00 2.92 O ATOM 40 OE2 GLU A 3 -18.239 -1.865 -6.346 1.00 3.62 O ATOM 0 H GLU A 3 -14.721 -3.588 -1.232 1.00 1.10 H new ATOM 0 HA GLU A 3 -14.077 -2.370 -3.862 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -16.333 -3.706 -3.623 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -16.844 -2.312 -2.691 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -16.771 -0.878 -4.515 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -15.571 -1.833 -5.363 1.00 3.11 H new ATOM 47 N THR A 4 -13.393 -0.954 -1.600 1.00 0.85 N ATOM 48 CA THR A 4 -13.080 0.215 -0.768 1.00 0.76 C ATOM 49 C THR A 4 -14.148 0.429 0.310 1.00 0.68 C ATOM 50 O THR A 4 -14.515 1.561 0.628 1.00 0.74 O ATOM 51 CB THR A 4 -12.899 1.515 -1.608 1.00 0.87 C ATOM 52 OG1 THR A 4 -14.046 1.767 -2.430 1.00 1.41 O ATOM 53 CG2 THR A 4 -11.663 1.447 -2.499 1.00 1.48 C ATOM 0 H THR A 4 -12.613 -1.604 -1.700 1.00 0.85 H new ATOM 0 HA THR A 4 -12.126 0.001 -0.285 1.00 0.76 H new ATOM 0 HB THR A 4 -12.776 2.328 -0.893 1.00 0.87 H new ATOM 0 HG1 THR A 4 -14.800 1.226 -2.114 1.00 1.41 H new ATOM 0 HG21 THR A 4 -11.573 2.372 -3.068 1.00 1.48 H new ATOM 0 HG22 THR A 4 -10.775 1.314 -1.880 1.00 1.48 H new ATOM 0 HG23 THR A 4 -11.756 0.606 -3.186 1.00 1.48 H new ATOM 61 N GLY A 5 -14.627 -0.670 0.885 1.00 0.68 N ATOM 62 CA GLY A 5 -15.657 -0.588 1.903 1.00 0.70 C ATOM 63 C GLY A 5 -15.121 -0.867 3.293 1.00 0.66 C ATOM 64 O GLY A 5 -15.531 -1.832 3.936 1.00 0.77 O ATOM 0 H GLY A 5 -14.319 -1.617 0.663 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -16.106 0.405 1.882 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -16.449 -1.300 1.672 1.00 0.70 H new ATOM 68 N LYS A 6 -14.193 -0.024 3.734 1.00 0.68 N ATOM 69 CA LYS A 6 -13.563 -0.130 5.047 1.00 0.71 C ATOM 70 C LYS A 6 -12.424 0.867 5.126 1.00 0.50 C ATOM 71 O LYS A 6 -12.458 1.894 4.451 1.00 0.49 O ATOM 72 CB LYS A 6 -13.050 -1.551 5.321 1.00 0.88 C ATOM 73 CG LYS A 6 -12.001 -2.041 4.339 1.00 0.97 C ATOM 74 CD LYS A 6 -11.701 -3.528 4.510 1.00 1.03 C ATOM 75 CE LYS A 6 -12.921 -4.327 4.974 1.00 1.68 C ATOM 76 NZ LYS A 6 -14.040 -4.286 3.992 1.00 2.21 N ATOM 0 H LYS A 6 -13.852 0.763 3.182 1.00 0.68 H new ATOM 0 HA LYS A 6 -14.309 0.093 5.810 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -12.632 -1.585 6.327 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -13.895 -2.239 5.304 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -12.344 -1.856 3.321 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -11.083 -1.469 4.475 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -11.345 -3.934 3.563 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -10.895 -3.651 5.233 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -12.629 -5.363 5.143 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -13.267 -3.933 5.930 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -14.721 -5.041 4.210 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -14.516 -3.363 4.047 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -13.665 -4.425 3.032 1.00 2.21 H new ATOM 90 N GLU A 7 -11.438 0.555 5.951 1.00 0.40 N ATOM 91 CA GLU A 7 -10.261 1.403 6.133 1.00 0.30 C ATOM 92 C GLU A 7 -9.694 1.849 4.791 1.00 0.21 C ATOM 93 O GLU A 7 -9.274 1.023 3.982 1.00 0.27 O ATOM 94 CB GLU A 7 -9.182 0.643 6.902 1.00 0.41 C ATOM 95 CG GLU A 7 -8.730 1.321 8.185 1.00 0.62 C ATOM 96 CD GLU A 7 -8.737 2.830 8.090 1.00 0.89 C ATOM 97 OE1 GLU A 7 -9.815 3.435 8.257 1.00 1.75 O ATOM 98 OE2 GLU A 7 -7.661 3.419 7.864 1.00 1.62 O ATOM 0 H GLU A 7 -11.427 -0.294 6.516 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.568 2.284 6.696 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.557 -0.351 7.144 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.317 0.508 6.253 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.381 1.011 9.002 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.724 0.983 8.433 1.00 0.62 H new ATOM 105 N LEU A 8 -9.696 3.147 4.555 1.00 0.28 N ATOM 106 CA LEU A 8 -9.186 3.682 3.306 1.00 0.22 C ATOM 107 C LEU A 8 -7.975 4.555 3.517 1.00 0.18 C ATOM 108 O LEU A 8 -7.839 5.251 4.525 1.00 0.23 O ATOM 109 CB LEU A 8 -10.266 4.468 2.578 1.00 0.25 C ATOM 110 CG LEU A 8 -11.430 3.609 2.105 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.579 4.460 1.574 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.971 2.611 1.055 1.00 0.32 C ATOM 0 H LEU A 8 -10.044 3.849 5.209 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.884 2.831 2.695 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.645 5.247 3.240 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.822 4.969 1.718 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.802 3.057 2.968 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.391 3.811 1.246 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.938 5.120 2.364 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.230 5.058 0.732 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.819 2.008 0.731 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.559 3.146 0.200 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.205 1.962 1.480 1.00 0.32 H new ATOM 124 N VAL A 9 -7.104 4.506 2.539 1.00 0.13 N ATOM 125 CA VAL A 9 -5.880 5.281 2.557 1.00 0.12 C ATOM 126 C VAL A 9 -5.674 6.002 1.241 1.00 0.11 C ATOM 127 O VAL A 9 -6.224 5.619 0.207 1.00 0.11 O ATOM 128 CB VAL A 9 -4.639 4.415 2.832 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.455 4.192 4.315 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.731 3.093 2.098 1.00 0.13 C ATOM 0 H VAL A 9 -7.220 3.929 1.706 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.993 6.000 3.369 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.766 4.950 2.459 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.571 3.577 4.484 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.329 5.153 4.815 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.332 3.685 4.718 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.842 2.498 2.308 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.617 2.552 2.432 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.800 3.276 1.026 1.00 0.13 H new ATOM 140 N LEU A 10 -4.870 7.039 1.293 1.00 0.11 N ATOM 141 CA LEU A 10 -4.564 7.836 0.119 1.00 0.11 C ATOM 142 C LEU A 10 -3.121 7.609 -0.295 1.00 0.11 C ATOM 143 O LEU A 10 -2.233 7.593 0.553 1.00 0.12 O ATOM 144 CB LEU A 10 -4.784 9.320 0.408 1.00 0.13 C ATOM 145 CG LEU A 10 -4.460 10.256 -0.751 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.660 10.388 -1.674 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.022 11.612 -0.226 1.00 0.18 C ATOM 0 H LEU A 10 -4.409 7.356 2.146 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.228 7.532 -0.690 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.825 9.469 0.695 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.173 9.602 1.265 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.636 9.834 -1.326 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.414 11.059 -2.497 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.923 9.408 -2.072 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.505 10.792 -1.117 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.794 12.270 -1.064 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.824 12.048 0.370 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.133 11.492 0.394 1.00 0.18 H new ATOM 159 N ALA A 11 -2.896 7.415 -1.586 1.00 0.11 N ATOM 160 CA ALA A 11 -1.551 7.205 -2.094 1.00 0.12 C ATOM 161 C ALA A 11 -0.857 8.542 -2.334 1.00 0.12 C ATOM 162 O ALA A 11 -1.224 9.292 -3.245 1.00 0.14 O ATOM 163 CB ALA A 11 -1.580 6.392 -3.376 1.00 0.13 C ATOM 0 H ALA A 11 -3.626 7.399 -2.298 1.00 0.11 H new ATOM 0 HA ALA A 11 -0.989 6.647 -1.345 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.562 6.247 -3.738 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.037 5.422 -3.181 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.161 6.922 -4.130 1.00 0.13 H new ATOM 169 N LEU A 12 0.128 8.841 -1.501 1.00 0.13 N ATOM 170 CA LEU A 12 0.883 10.080 -1.592 1.00 0.14 C ATOM 171 C LEU A 12 1.827 10.097 -2.785 1.00 0.15 C ATOM 172 O LEU A 12 2.130 11.158 -3.321 1.00 0.19 O ATOM 173 CB LEU A 12 1.694 10.292 -0.317 1.00 0.16 C ATOM 174 CG LEU A 12 0.897 10.815 0.876 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.078 9.770 1.378 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.833 11.258 1.994 1.00 0.21 C ATOM 0 H LEU A 12 0.427 8.229 -0.741 1.00 0.13 H new ATOM 0 HA LEU A 12 0.159 10.884 -1.723 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.158 9.346 -0.038 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.502 10.992 -0.530 1.00 0.16 H new ATOM 0 HG LEU A 12 0.323 11.680 0.545 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.633 10.168 2.228 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.774 9.509 0.581 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.470 8.880 1.687 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.246 11.627 2.835 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.439 10.412 2.318 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.485 12.052 1.630 1.00 0.21 H new ATOM 188 N TYR A 13 2.318 8.935 -3.188 1.00 0.15 N ATOM 189 CA TYR A 13 3.242 8.859 -4.311 1.00 0.17 C ATOM 190 C TYR A 13 2.993 7.597 -5.117 1.00 0.16 C ATOM 191 O TYR A 13 2.287 6.693 -4.671 1.00 0.16 O ATOM 192 CB TYR A 13 4.711 8.856 -3.843 1.00 0.19 C ATOM 193 CG TYR A 13 4.975 9.598 -2.549 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.237 10.962 -2.543 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.959 8.929 -1.332 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.474 11.637 -1.361 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.194 9.597 -0.149 1.00 0.19 C ATOM 198 CZ TYR A 13 5.449 10.949 -0.167 1.00 0.21 C ATOM 199 OH TYR A 13 5.682 11.612 1.016 1.00 0.24 O ATOM 0 H TYR A 13 2.095 8.037 -2.758 1.00 0.15 H new ATOM 0 HA TYR A 13 3.068 9.742 -4.926 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.036 7.822 -3.724 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.327 9.295 -4.628 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.256 11.504 -3.477 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.759 7.868 -1.312 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.678 12.698 -1.373 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.178 9.061 0.788 1.00 0.19 H new ATOM 0 HH TYR A 13 5.626 10.979 1.762 1.00 0.24 H new ATOM 209 N ASP A 14 3.573 7.547 -6.300 1.00 0.17 N ATOM 210 CA ASP A 14 3.455 6.394 -7.158 1.00 0.17 C ATOM 211 C ASP A 14 4.410 5.325 -6.668 1.00 0.16 C ATOM 212 O ASP A 14 5.535 5.613 -6.248 1.00 0.21 O ATOM 213 CB ASP A 14 3.763 6.755 -8.619 1.00 0.23 C ATOM 214 CG ASP A 14 5.176 7.260 -8.817 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.465 8.418 -8.431 1.00 2.02 O ATOM 216 OD2 ASP A 14 6.004 6.504 -9.363 1.00 1.06 O ATOM 0 H ASP A 14 4.136 8.303 -6.689 1.00 0.17 H new ATOM 0 HA ASP A 14 2.430 6.025 -7.121 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.605 5.877 -9.246 1.00 0.23 H new ATOM 0 HB3 ASP A 14 3.060 7.517 -8.955 1.00 0.23 H new ATOM 221 N TYR A 15 3.959 4.100 -6.708 1.00 0.13 N ATOM 222 CA TYR A 15 4.763 2.984 -6.250 1.00 0.12 C ATOM 223 C TYR A 15 4.561 1.774 -7.143 1.00 0.14 C ATOM 224 O TYR A 15 3.453 1.524 -7.612 1.00 0.18 O ATOM 225 CB TYR A 15 4.411 2.618 -4.810 1.00 0.13 C ATOM 226 CG TYR A 15 5.196 1.432 -4.305 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.561 1.537 -4.085 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.581 0.209 -4.067 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.292 0.460 -3.641 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.310 -0.875 -3.619 1.00 0.26 C ATOM 231 CZ TYR A 15 6.664 -0.741 -3.408 1.00 0.29 C ATOM 232 OH TYR A 15 7.397 -1.803 -2.955 1.00 0.37 O ATOM 0 H TYR A 15 3.035 3.842 -7.054 1.00 0.13 H new ATOM 0 HA TYR A 15 5.809 3.288 -6.294 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.600 3.476 -4.164 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.345 2.398 -4.745 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.058 2.479 -4.265 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.519 0.105 -4.235 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.355 0.557 -3.476 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.822 -1.821 -3.436 1.00 0.26 H new ATOM 0 HH TYR A 15 6.946 -2.639 -3.197 1.00 0.37 H new ATOM 242 N GLN A 16 5.626 1.020 -7.369 1.00 0.14 N ATOM 243 CA GLN A 16 5.550 -0.167 -8.201 1.00 0.18 C ATOM 244 C GLN A 16 5.864 -1.407 -7.375 1.00 0.16 C ATOM 245 O GLN A 16 6.788 -1.402 -6.560 1.00 0.18 O ATOM 246 CB GLN A 16 6.521 -0.062 -9.378 1.00 0.25 C ATOM 247 CG GLN A 16 5.863 -0.258 -10.736 1.00 0.65 C ATOM 248 CD GLN A 16 5.341 1.035 -11.340 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.859 1.938 -10.503 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.357 1.215 -12.556 1.00 1.92 N flip ATOM 0 H GLN A 16 6.552 1.211 -6.987 1.00 0.14 H new ATOM 0 HA GLN A 16 4.536 -0.249 -8.594 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.001 0.916 -9.355 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.308 -0.806 -9.255 1.00 0.25 H new ATOM 0 HG2 GLN A 16 6.583 -0.706 -11.420 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.038 -0.963 -10.635 1.00 0.65 H new ATOM 0 HE21 GLN A 16 5.736 0.497 -13.173 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.991 2.083 -12.948 1.00 1.92 H new ATOM 259 N GLU A 17 5.079 -2.453 -7.577 1.00 0.16 N ATOM 260 CA GLU A 17 5.257 -3.712 -6.859 1.00 0.17 C ATOM 261 C GLU A 17 6.623 -4.342 -7.148 1.00 0.19 C ATOM 262 O GLU A 17 7.052 -4.418 -8.301 1.00 0.24 O ATOM 263 CB GLU A 17 4.145 -4.682 -7.259 1.00 0.19 C ATOM 264 CG GLU A 17 4.025 -4.866 -8.763 1.00 0.25 C ATOM 265 CD GLU A 17 2.675 -5.393 -9.189 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.488 -6.628 -9.194 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.793 -4.577 -9.529 1.00 0.41 O ATOM 0 H GLU A 17 4.303 -2.457 -8.239 1.00 0.16 H new ATOM 0 HA GLU A 17 5.209 -3.504 -5.790 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.332 -5.650 -6.795 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.195 -4.318 -6.867 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.208 -3.911 -9.256 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.800 -5.553 -9.102 1.00 0.25 H new ATOM 274 N LYS A 18 7.313 -4.780 -6.100 1.00 0.23 N ATOM 275 CA LYS A 18 8.621 -5.411 -6.271 1.00 0.27 C ATOM 276 C LYS A 18 8.533 -6.924 -6.097 1.00 0.36 C ATOM 277 O LYS A 18 9.402 -7.660 -6.567 1.00 0.47 O ATOM 278 CB LYS A 18 9.650 -4.862 -5.275 1.00 0.33 C ATOM 279 CG LYS A 18 9.840 -3.345 -5.341 1.00 0.32 C ATOM 280 CD LYS A 18 10.874 -2.847 -4.328 1.00 0.43 C ATOM 281 CE LYS A 18 10.270 -2.614 -2.944 1.00 0.53 C ATOM 282 NZ LYS A 18 9.697 -3.853 -2.351 1.00 0.63 N ATOM 0 H LYS A 18 6.995 -4.712 -5.133 1.00 0.23 H new ATOM 0 HA LYS A 18 8.945 -5.178 -7.285 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.343 -5.135 -4.265 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.610 -5.345 -5.458 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.154 -3.063 -6.346 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.885 -2.853 -5.155 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.682 -3.574 -4.251 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.315 -1.918 -4.690 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.038 -2.219 -2.279 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.490 -1.856 -3.015 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 9.301 -3.638 -1.414 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 8.944 -4.218 -2.969 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.444 -4.570 -2.255 1.00 0.63 H new ATOM 296 N SER A 19 7.494 -7.391 -5.417 1.00 0.38 N ATOM 297 CA SER A 19 7.325 -8.814 -5.182 1.00 0.47 C ATOM 298 C SER A 19 5.877 -9.229 -5.441 1.00 0.34 C ATOM 299 O SER A 19 5.009 -8.372 -5.625 1.00 0.25 O ATOM 300 CB SER A 19 7.728 -9.138 -3.738 1.00 0.62 C ATOM 301 OG SER A 19 6.815 -8.571 -2.811 1.00 0.71 O ATOM 0 H SER A 19 6.759 -6.805 -5.021 1.00 0.38 H new ATOM 0 HA SER A 19 7.963 -9.372 -5.867 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.765 -10.219 -3.602 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.731 -8.758 -3.544 1.00 0.62 H new ATOM 0 HG SER A 19 7.145 -7.695 -2.520 1.00 0.71 H new ATOM 307 N PRO A 20 5.594 -10.547 -5.485 1.00 0.41 N ATOM 308 CA PRO A 20 4.234 -11.067 -5.695 1.00 0.39 C ATOM 309 C PRO A 20 3.304 -10.702 -4.540 1.00 0.30 C ATOM 310 O PRO A 20 2.088 -10.871 -4.623 1.00 0.37 O ATOM 311 CB PRO A 20 4.442 -12.586 -5.755 1.00 0.49 C ATOM 312 CG PRO A 20 5.872 -12.750 -6.111 1.00 0.62 C ATOM 313 CD PRO A 20 6.566 -11.648 -5.378 1.00 0.58 C ATOM 0 HA PRO A 20 3.765 -10.654 -6.588 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.215 -13.056 -4.798 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.792 -13.047 -6.499 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.248 -13.727 -5.808 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.025 -12.670 -7.187 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.769 -11.913 -4.340 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.522 -11.393 -5.835 1.00 0.58 H new ATOM 321 N ALA A 21 3.888 -10.191 -3.465 1.00 0.24 N ATOM 322 CA ALA A 21 3.128 -9.792 -2.295 1.00 0.24 C ATOM 323 C ALA A 21 3.050 -8.278 -2.240 1.00 0.19 C ATOM 324 O ALA A 21 2.796 -7.688 -1.195 1.00 0.30 O ATOM 325 CB ALA A 21 3.768 -10.345 -1.030 1.00 0.39 C ATOM 0 H ALA A 21 4.894 -10.043 -3.382 1.00 0.24 H new ATOM 0 HA ALA A 21 2.119 -10.198 -2.364 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.185 -10.036 -0.162 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.794 -11.434 -1.081 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.784 -9.962 -0.939 1.00 0.39 H new ATOM 331 N GLU A 22 3.252 -7.658 -3.389 1.00 0.22 N ATOM 332 CA GLU A 22 3.224 -6.210 -3.499 1.00 0.16 C ATOM 333 C GLU A 22 2.250 -5.777 -4.582 1.00 0.13 C ATOM 334 O GLU A 22 1.951 -6.545 -5.499 1.00 0.17 O ATOM 335 CB GLU A 22 4.621 -5.673 -3.807 1.00 0.22 C ATOM 336 CG GLU A 22 5.346 -5.146 -2.589 1.00 0.20 C ATOM 337 CD GLU A 22 6.840 -5.197 -2.744 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.375 -4.348 -3.470 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.485 -6.085 -2.156 1.00 0.66 O ATOM 0 H GLU A 22 3.439 -8.141 -4.268 1.00 0.22 H new ATOM 0 HA GLU A 22 2.891 -5.800 -2.545 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.216 -6.467 -4.259 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.541 -4.875 -4.546 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.038 -4.117 -2.403 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.054 -5.729 -1.715 1.00 0.20 H new ATOM 346 N VAL A 23 1.750 -4.555 -4.472 1.00 0.10 N ATOM 347 CA VAL A 23 0.818 -4.024 -5.459 1.00 0.10 C ATOM 348 C VAL A 23 1.245 -2.635 -5.913 1.00 0.11 C ATOM 349 O VAL A 23 1.882 -1.890 -5.166 1.00 0.18 O ATOM 350 CB VAL A 23 -0.641 -3.977 -4.937 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.318 -5.321 -5.108 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.700 -3.530 -3.486 1.00 0.11 C ATOM 0 H VAL A 23 1.973 -3.913 -3.711 1.00 0.10 H new ATOM 0 HA VAL A 23 0.843 -4.709 -6.307 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.179 -3.240 -5.534 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.340 -5.263 -4.735 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.332 -5.590 -6.164 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.769 -6.079 -4.548 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.738 -3.509 -3.154 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.135 -4.227 -2.867 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.269 -2.533 -3.395 1.00 0.11 H new ATOM 362 N THR A 24 0.904 -2.303 -7.147 1.00 0.13 N ATOM 363 CA THR A 24 1.249 -1.014 -7.718 1.00 0.13 C ATOM 364 C THR A 24 0.157 0.018 -7.430 1.00 0.14 C ATOM 365 O THR A 24 -1.028 -0.233 -7.669 1.00 0.19 O ATOM 366 CB THR A 24 1.473 -1.142 -9.238 1.00 0.16 C ATOM 367 OG1 THR A 24 2.571 -2.033 -9.486 1.00 0.21 O ATOM 368 CG2 THR A 24 1.761 0.209 -9.879 1.00 0.17 C ATOM 0 H THR A 24 0.384 -2.915 -7.776 1.00 0.13 H new ATOM 0 HA THR A 24 2.175 -0.674 -7.254 1.00 0.13 H new ATOM 0 HB THR A 24 0.559 -1.537 -9.681 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.237 -2.952 -9.556 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.913 0.078 -10.950 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.917 0.878 -9.711 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.659 0.639 -9.435 1.00 0.17 H new ATOM 376 N MET A 25 0.561 1.171 -6.915 1.00 0.14 N ATOM 377 CA MET A 25 -0.377 2.243 -6.595 1.00 0.15 C ATOM 378 C MET A 25 0.039 3.523 -7.303 1.00 0.15 C ATOM 379 O MET A 25 1.175 3.639 -7.769 1.00 0.18 O ATOM 380 CB MET A 25 -0.453 2.480 -5.081 1.00 0.18 C ATOM 381 CG MET A 25 0.837 3.013 -4.474 1.00 0.20 C ATOM 382 SD MET A 25 0.611 3.721 -2.831 1.00 0.30 S ATOM 383 CE MET A 25 -0.546 2.566 -2.108 1.00 0.56 C ATOM 0 H MET A 25 1.535 1.390 -6.709 1.00 0.14 H new ATOM 0 HA MET A 25 -1.367 1.944 -6.940 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.259 3.184 -4.874 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.714 1.543 -4.589 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.565 2.204 -4.417 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.255 3.772 -5.135 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.538 2.674 -1.023 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.548 2.770 -2.486 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.259 1.549 -2.374 1.00 0.56 H new ATOM 393 N LYS A 26 -0.871 4.488 -7.368 1.00 0.17 N ATOM 394 CA LYS A 26 -0.589 5.751 -8.038 1.00 0.19 C ATOM 395 C LYS A 26 -1.073 6.908 -7.180 1.00 0.18 C ATOM 396 O LYS A 26 -2.021 6.757 -6.415 1.00 0.19 O ATOM 397 CB LYS A 26 -1.247 5.837 -9.433 1.00 0.23 C ATOM 398 CG LYS A 26 -1.290 4.519 -10.183 1.00 0.43 C ATOM 399 CD LYS A 26 -2.598 3.829 -9.901 1.00 0.70 C ATOM 400 CE LYS A 26 -2.483 2.316 -9.939 1.00 1.43 C ATOM 401 NZ LYS A 26 -3.752 1.663 -9.508 1.00 2.63 N ATOM 0 H LYS A 26 -1.806 4.420 -6.967 1.00 0.17 H new ATOM 0 HA LYS A 26 0.491 5.808 -8.178 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.265 6.211 -9.320 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -0.704 6.567 -10.034 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -1.181 4.693 -11.253 1.00 0.43 H new ATOM 0 HG3 LYS A 26 -0.458 3.885 -9.876 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -2.962 4.137 -8.921 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -3.339 4.151 -10.632 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -2.231 1.994 -10.949 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -1.668 1.995 -9.290 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -3.588 0.646 -9.365 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -4.077 2.090 -8.617 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -4.478 1.797 -10.241 1.00 2.63 H new ATOM 415 N LYS A 27 -0.426 8.053 -7.308 1.00 0.20 N ATOM 416 CA LYS A 27 -0.809 9.232 -6.544 1.00 0.21 C ATOM 417 C LYS A 27 -2.252 9.618 -6.866 1.00 0.20 C ATOM 418 O LYS A 27 -2.612 9.787 -8.032 1.00 0.23 O ATOM 419 CB LYS A 27 0.143 10.396 -6.855 1.00 0.28 C ATOM 420 CG LYS A 27 -0.421 11.773 -6.530 1.00 0.30 C ATOM 421 CD LYS A 27 0.075 12.283 -5.190 1.00 0.43 C ATOM 422 CE LYS A 27 0.968 13.502 -5.359 1.00 0.98 C ATOM 423 NZ LYS A 27 1.876 13.692 -4.198 1.00 1.29 N ATOM 0 H LYS A 27 0.367 8.194 -7.933 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.739 9.004 -5.480 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.067 10.254 -6.295 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.404 10.364 -7.913 1.00 0.28 H new ATOM 0 HG2 LYS A 27 -0.138 12.476 -7.314 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.510 11.727 -6.521 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -0.776 12.538 -4.558 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.626 11.493 -4.679 1.00 0.43 H new ATOM 0 HE2 LYS A 27 1.560 13.395 -6.268 1.00 0.98 H new ATOM 0 HE3 LYS A 27 0.349 14.390 -5.484 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 2.831 13.923 -4.538 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 1.523 14.470 -3.605 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 1.910 12.817 -3.637 1.00 1.29 H new ATOM 437 N GLY A 28 -3.077 9.730 -5.837 1.00 0.21 N ATOM 438 CA GLY A 28 -4.471 10.090 -6.051 1.00 0.23 C ATOM 439 C GLY A 28 -5.380 8.877 -6.038 1.00 0.23 C ATOM 440 O GLY A 28 -6.594 8.997 -6.198 1.00 0.29 O ATOM 0 H GLY A 28 -2.814 9.580 -4.863 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.788 10.789 -5.277 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.569 10.606 -7.006 1.00 0.23 H new ATOM 444 N ASP A 29 -4.790 7.707 -5.840 1.00 0.21 N ATOM 445 CA ASP A 29 -5.538 6.458 -5.816 1.00 0.22 C ATOM 446 C ASP A 29 -5.987 6.156 -4.398 1.00 0.19 C ATOM 447 O ASP A 29 -5.216 6.324 -3.449 1.00 0.20 O ATOM 448 CB ASP A 29 -4.671 5.304 -6.331 1.00 0.24 C ATOM 449 CG ASP A 29 -5.339 4.483 -7.418 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.387 4.924 -7.934 1.00 0.80 O ATOM 451 OD2 ASP A 29 -4.829 3.395 -7.759 1.00 0.77 O ATOM 0 H ASP A 29 -3.787 7.596 -5.692 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.409 6.563 -6.463 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.734 5.707 -6.715 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.418 4.650 -5.497 1.00 0.24 H new ATOM 456 N ILE A 30 -7.228 5.731 -4.250 1.00 0.19 N ATOM 457 CA ILE A 30 -7.754 5.398 -2.938 1.00 0.18 C ATOM 458 C ILE A 30 -7.558 3.906 -2.700 1.00 0.17 C ATOM 459 O ILE A 30 -8.139 3.062 -3.391 1.00 0.23 O ATOM 460 CB ILE A 30 -9.250 5.802 -2.785 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.386 7.288 -2.405 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.948 4.942 -1.741 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.633 8.245 -3.310 1.00 0.22 C ATOM 0 H ILE A 30 -7.888 5.608 -5.018 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.209 5.967 -2.185 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.729 5.639 -3.751 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.442 7.556 -2.414 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -9.032 7.422 -1.383 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.991 5.247 -1.656 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.900 3.895 -2.041 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.454 5.067 -0.777 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.787 9.268 -2.966 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.569 8.009 -3.284 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.001 8.146 -4.331 1.00 0.22 H new ATOM 475 N LEU A 31 -6.707 3.592 -1.743 1.00 0.15 N ATOM 476 CA LEU A 31 -6.390 2.215 -1.425 1.00 0.15 C ATOM 477 C LEU A 31 -7.207 1.730 -0.246 1.00 0.14 C ATOM 478 O LEU A 31 -7.576 2.508 0.633 1.00 0.17 O ATOM 479 CB LEU A 31 -4.901 2.071 -1.097 1.00 0.16 C ATOM 480 CG LEU A 31 -3.947 1.888 -2.285 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.106 0.509 -2.894 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.156 2.966 -3.340 1.00 0.18 C ATOM 0 H LEU A 31 -6.219 4.279 -1.168 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.632 1.609 -2.298 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.588 2.956 -0.543 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.781 1.218 -0.430 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.929 1.985 -1.907 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.420 0.401 -3.734 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.882 -0.248 -2.143 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.131 0.381 -3.243 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.464 2.805 -4.167 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.180 2.919 -3.710 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.974 3.946 -2.900 1.00 0.18 H new ATOM 494 N THR A 32 -7.495 0.447 -0.245 1.00 0.16 N ATOM 495 CA THR A 32 -8.238 -0.168 0.835 1.00 0.16 C ATOM 496 C THR A 32 -7.269 -0.869 1.771 1.00 0.14 C ATOM 497 O THR A 32 -6.528 -1.751 1.348 1.00 0.15 O ATOM 498 CB THR A 32 -9.261 -1.190 0.312 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.897 -0.687 -0.870 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.303 -1.484 1.378 1.00 0.20 C ATOM 0 H THR A 32 -7.223 -0.197 -0.988 1.00 0.16 H new ATOM 0 HA THR A 32 -8.782 0.617 1.361 1.00 0.16 H new ATOM 0 HB THR A 32 -8.739 -2.115 0.068 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.546 -1.345 -1.198 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.021 -2.209 0.995 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.814 -1.891 2.263 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.823 -0.563 1.642 1.00 0.20 H new ATOM 508 N LEU A 33 -7.271 -0.474 3.032 1.00 0.13 N ATOM 509 CA LEU A 33 -6.371 -1.064 4.010 1.00 0.12 C ATOM 510 C LEU A 33 -6.832 -2.458 4.395 1.00 0.13 C ATOM 511 O LEU A 33 -7.976 -2.657 4.800 1.00 0.20 O ATOM 512 CB LEU A 33 -6.274 -0.200 5.263 1.00 0.13 C ATOM 513 CG LEU A 33 -4.970 0.575 5.432 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.981 1.313 6.756 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.760 -0.348 5.358 1.00 0.13 C ATOM 0 H LEU A 33 -7.884 0.251 3.403 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.386 -1.126 3.548 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.100 0.511 5.257 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.411 -0.840 6.135 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.893 1.292 4.615 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.048 1.865 6.873 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.820 2.009 6.778 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -5.083 0.597 7.571 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.848 0.237 5.482 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.823 -1.095 6.150 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.742 -0.847 4.389 1.00 0.13 H new ATOM 527 N LEU A 34 -5.938 -3.415 4.255 1.00 0.13 N ATOM 528 CA LEU A 34 -6.232 -4.793 4.592 1.00 0.14 C ATOM 529 C LEU A 34 -5.478 -5.195 5.854 1.00 0.16 C ATOM 530 O LEU A 34 -6.001 -5.915 6.703 1.00 0.19 O ATOM 531 CB LEU A 34 -5.847 -5.708 3.427 1.00 0.15 C ATOM 532 CG LEU A 34 -6.392 -5.283 2.058 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.969 -6.272 0.985 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.909 -5.154 2.098 1.00 0.20 C ATOM 0 H LEU A 34 -4.992 -3.261 3.906 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.301 -4.894 4.779 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.760 -5.758 3.368 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.201 -6.716 3.645 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.973 -4.307 1.812 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.365 -5.954 0.021 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.881 -6.312 0.935 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.357 -7.261 1.228 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.274 -4.852 1.117 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.349 -6.114 2.369 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.191 -4.404 2.837 1.00 0.20 H new ATOM 546 N ASN A 35 -4.244 -4.717 5.972 1.00 0.15 N ATOM 547 CA ASN A 35 -3.410 -5.013 7.132 1.00 0.17 C ATOM 548 C ASN A 35 -2.382 -3.911 7.349 1.00 0.16 C ATOM 549 O ASN A 35 -1.694 -3.507 6.413 1.00 0.24 O ATOM 550 CB ASN A 35 -2.692 -6.351 6.955 1.00 0.20 C ATOM 551 CG ASN A 35 -1.987 -6.803 8.220 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.856 -6.396 8.492 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.645 -7.648 8.997 1.00 0.56 N ATOM 0 H ASN A 35 -3.797 -4.120 5.276 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.061 -5.071 8.004 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.414 -7.110 6.654 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.964 -6.265 6.148 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.217 -7.987 9.859 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.580 -7.960 8.734 1.00 0.56 H new ATOM 560 N SER A 36 -2.282 -3.426 8.576 1.00 0.17 N ATOM 561 CA SER A 36 -1.337 -2.374 8.907 1.00 0.17 C ATOM 562 C SER A 36 -0.568 -2.714 10.187 1.00 0.21 C ATOM 563 O SER A 36 -0.234 -1.828 10.975 1.00 0.26 O ATOM 564 CB SER A 36 -2.089 -1.046 9.069 1.00 0.21 C ATOM 565 OG SER A 36 -3.261 -1.218 9.852 1.00 0.29 O ATOM 0 H SER A 36 -2.847 -3.747 9.362 1.00 0.17 H new ATOM 0 HA SER A 36 -0.613 -2.282 8.098 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.437 -0.310 9.540 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.357 -0.653 8.088 1.00 0.21 H new ATOM 0 HG SER A 36 -3.723 -0.358 9.943 1.00 0.29 H new ATOM 571 N THR A 37 -0.267 -3.999 10.381 1.00 0.23 N ATOM 572 CA THR A 37 0.456 -4.434 11.574 1.00 0.30 C ATOM 573 C THR A 37 1.941 -4.067 11.483 1.00 0.28 C ATOM 574 O THR A 37 2.698 -4.193 12.451 1.00 0.32 O ATOM 575 CB THR A 37 0.284 -5.948 11.826 1.00 0.36 C ATOM 576 OG1 THR A 37 0.551 -6.246 13.203 1.00 0.44 O ATOM 577 CG2 THR A 37 1.198 -6.782 10.937 1.00 0.37 C ATOM 0 H THR A 37 -0.510 -4.749 9.734 1.00 0.23 H new ATOM 0 HA THR A 37 0.023 -3.906 12.424 1.00 0.30 H new ATOM 0 HB THR A 37 -0.746 -6.206 11.581 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.324 -5.725 13.507 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.044 -7.840 11.148 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.968 -6.583 9.890 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.237 -6.520 11.136 1.00 0.37 H new ATOM 585 N ASN A 38 2.342 -3.607 10.314 1.00 0.22 N ATOM 586 CA ASN A 38 3.709 -3.189 10.063 1.00 0.21 C ATOM 587 C ASN A 38 3.707 -1.666 9.949 1.00 0.20 C ATOM 588 O ASN A 38 2.700 -1.088 9.558 1.00 0.23 O ATOM 589 CB ASN A 38 4.205 -3.861 8.774 1.00 0.21 C ATOM 590 CG ASN A 38 5.693 -3.677 8.496 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.314 -2.719 8.939 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.270 -4.595 7.735 1.00 0.27 N ATOM 0 H ASN A 38 1.726 -3.512 9.507 1.00 0.22 H new ATOM 0 HA ASN A 38 4.383 -3.484 10.868 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.988 -4.928 8.829 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.639 -3.464 7.931 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.260 -4.516 7.502 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.724 -5.381 7.382 1.00 0.27 H new ATOM 599 N LYS A 39 4.797 -1.010 10.309 1.00 0.20 N ATOM 600 CA LYS A 39 4.839 0.450 10.237 1.00 0.23 C ATOM 601 C LYS A 39 5.613 0.929 9.017 1.00 0.18 C ATOM 602 O LYS A 39 5.695 2.133 8.753 1.00 0.25 O ATOM 603 CB LYS A 39 5.426 1.066 11.517 1.00 0.38 C ATOM 604 CG LYS A 39 6.822 0.587 11.888 1.00 1.06 C ATOM 605 CD LYS A 39 7.693 1.733 12.374 1.00 1.56 C ATOM 606 CE LYS A 39 8.061 2.670 11.231 1.00 2.65 C ATOM 607 NZ LYS A 39 9.316 3.420 11.497 1.00 3.36 N ATOM 0 H LYS A 39 5.652 -1.450 10.649 1.00 0.20 H new ATOM 0 HA LYS A 39 3.807 0.789 10.141 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.450 2.150 11.401 1.00 0.38 H new ATOM 0 HB3 LYS A 39 4.753 0.849 12.347 1.00 0.38 H new ATOM 0 HG2 LYS A 39 6.752 -0.173 12.666 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.288 0.116 11.023 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.166 2.290 13.149 1.00 1.56 H new ATOM 0 HD3 LYS A 39 8.601 1.336 12.828 1.00 1.56 H new ATOM 0 HE2 LYS A 39 8.173 2.093 10.313 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.247 3.376 11.066 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.525 4.044 10.692 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 9.203 3.992 12.358 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.100 2.749 11.628 1.00 3.36 H new ATOM 621 N ASP A 40 6.173 -0.005 8.268 1.00 0.17 N ATOM 622 CA ASP A 40 6.930 0.338 7.075 1.00 0.16 C ATOM 623 C ASP A 40 6.178 -0.099 5.827 1.00 0.13 C ATOM 624 O ASP A 40 6.260 0.541 4.778 1.00 0.14 O ATOM 625 CB ASP A 40 8.308 -0.328 7.093 1.00 0.22 C ATOM 626 CG ASP A 40 9.173 0.103 8.261 1.00 0.39 C ATOM 627 OD1 ASP A 40 8.958 -0.388 9.387 1.00 0.64 O ATOM 628 OD2 ASP A 40 10.096 0.916 8.053 1.00 0.56 O ATOM 0 H ASP A 40 6.119 -1.005 8.463 1.00 0.17 H new ATOM 0 HA ASP A 40 7.060 1.420 7.062 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.179 -1.410 7.126 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.827 -0.097 6.162 1.00 0.22 H new ATOM 633 N TRP A 41 5.425 -1.177 5.957 1.00 0.11 N ATOM 634 CA TRP A 41 4.673 -1.736 4.843 1.00 0.11 C ATOM 635 C TRP A 41 3.226 -2.009 5.239 1.00 0.10 C ATOM 636 O TRP A 41 2.964 -2.639 6.263 1.00 0.13 O ATOM 637 CB TRP A 41 5.334 -3.036 4.376 1.00 0.11 C ATOM 638 CG TRP A 41 6.723 -2.853 3.840 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.888 -2.890 4.553 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.094 -2.607 2.477 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.960 -2.694 3.715 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.498 -2.513 2.438 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.375 -2.460 1.286 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.196 -2.280 1.256 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.069 -2.227 0.117 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.466 -2.138 0.108 1.00 0.20 C ATOM 0 H TRP A 41 5.316 -1.689 6.833 1.00 0.11 H new ATOM 0 HA TRP A 41 4.674 -1.009 4.031 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.367 -3.736 5.211 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.714 -3.490 3.603 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.957 -3.050 5.619 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.940 -2.685 3.998 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.297 -2.528 1.282 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.274 -2.214 1.246 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.525 -2.111 -0.808 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.978 -1.953 -0.825 1.00 0.20 H new ATOM 657 N TRP A 42 2.295 -1.542 4.419 1.00 0.09 N ATOM 658 CA TRP A 42 0.875 -1.738 4.675 1.00 0.10 C ATOM 659 C TRP A 42 0.247 -2.528 3.537 1.00 0.11 C ATOM 660 O TRP A 42 0.506 -2.244 2.368 1.00 0.12 O ATOM 661 CB TRP A 42 0.151 -0.390 4.824 1.00 0.10 C ATOM 662 CG TRP A 42 0.315 0.230 6.179 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.092 -0.237 7.188 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.307 1.423 6.680 1.00 0.12 C ATOM 665 NE1 TRP A 42 0.993 0.579 8.283 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.141 1.605 7.996 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.198 2.351 6.145 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.271 2.676 8.782 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.607 3.419 6.928 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.142 3.569 8.233 1.00 0.19 C ATOM 0 H TRP A 42 2.499 -1.022 3.566 1.00 0.09 H new ATOM 0 HA TRP A 42 0.772 -2.293 5.608 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.527 0.301 4.069 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.911 -0.533 4.625 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.702 -1.126 7.135 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.478 0.442 9.170 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.564 2.240 5.135 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.087 2.796 9.794 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.295 4.145 6.521 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.479 4.410 8.821 1.00 0.19 H new ATOM 681 N LYS A 43 -0.553 -3.531 3.869 1.00 0.12 N ATOM 682 CA LYS A 43 -1.214 -4.321 2.845 1.00 0.15 C ATOM 683 C LYS A 43 -2.510 -3.639 2.455 1.00 0.12 C ATOM 684 O LYS A 43 -3.361 -3.373 3.306 1.00 0.13 O ATOM 685 CB LYS A 43 -1.501 -5.755 3.303 1.00 0.22 C ATOM 686 CG LYS A 43 -2.104 -6.614 2.189 1.00 0.27 C ATOM 687 CD LYS A 43 -2.364 -8.063 2.611 1.00 0.43 C ATOM 688 CE LYS A 43 -2.508 -8.242 4.115 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.622 -9.677 4.479 1.00 1.83 N ATOM 0 H LYS A 43 -0.757 -3.813 4.828 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.541 -4.388 1.990 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.576 -6.214 3.652 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.185 -5.732 4.151 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.042 -6.165 1.861 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.431 -6.608 1.331 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.272 -8.418 2.123 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.545 -8.689 2.256 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.647 -7.804 4.620 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.390 -7.705 4.465 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.719 -9.767 5.511 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.458 -10.087 4.016 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.769 -10.183 4.166 1.00 1.83 H new ATOM 703 N VAL A 44 -2.654 -3.356 1.176 1.00 0.12 N ATOM 704 CA VAL A 44 -3.831 -2.683 0.665 1.00 0.12 C ATOM 705 C VAL A 44 -4.330 -3.350 -0.608 1.00 0.12 C ATOM 706 O VAL A 44 -3.640 -4.182 -1.200 1.00 0.17 O ATOM 707 CB VAL A 44 -3.538 -1.198 0.368 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.365 -0.408 1.657 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.302 -1.072 -0.513 1.00 0.17 C ATOM 0 H VAL A 44 -1.961 -3.585 0.464 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.599 -2.751 1.436 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.391 -0.780 -0.167 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.159 0.636 1.419 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.278 -0.472 2.249 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.533 -0.821 2.228 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.105 -0.019 -0.716 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.445 -1.509 -0.002 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.470 -1.597 -1.453 1.00 0.17 H new ATOM 719 N GLU A 45 -5.537 -2.993 -1.010 1.00 0.13 N ATOM 720 CA GLU A 45 -6.131 -3.537 -2.218 1.00 0.16 C ATOM 721 C GLU A 45 -6.542 -2.416 -3.168 1.00 0.16 C ATOM 722 O GLU A 45 -7.251 -1.483 -2.776 1.00 0.18 O ATOM 723 CB GLU A 45 -7.353 -4.399 -1.881 1.00 0.27 C ATOM 724 CG GLU A 45 -7.978 -5.059 -3.101 1.00 0.40 C ATOM 725 CD GLU A 45 -9.141 -5.962 -2.756 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.168 -6.517 -1.640 1.00 1.35 O ATOM 727 OE2 GLU A 45 -10.034 -6.142 -3.611 1.00 0.93 O ATOM 0 H GLU A 45 -6.128 -2.325 -0.514 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.382 -4.160 -2.707 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.060 -5.171 -1.169 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.102 -3.779 -1.388 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.318 -4.286 -3.791 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.217 -5.640 -3.622 1.00 0.40 H new ATOM 734 N VAL A 46 -6.074 -2.509 -4.405 1.00 0.18 N ATOM 735 CA VAL A 46 -6.409 -1.536 -5.435 1.00 0.21 C ATOM 736 C VAL A 46 -7.251 -2.199 -6.484 1.00 0.24 C ATOM 737 O VAL A 46 -6.756 -3.083 -7.170 1.00 0.25 O ATOM 738 CB VAL A 46 -5.192 -0.964 -6.181 1.00 0.21 C ATOM 739 CG1 VAL A 46 -5.099 0.533 -5.991 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.921 -1.673 -5.775 1.00 0.26 C ATOM 0 H VAL A 46 -5.455 -3.256 -4.721 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.914 -0.725 -4.911 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.327 -1.145 -7.247 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.231 0.915 -6.528 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -6.002 1.006 -6.378 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.998 0.759 -4.930 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -3.077 -1.247 -6.319 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.762 -1.550 -4.704 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -4.006 -2.734 -6.009 1.00 0.26 H new ATOM 750 N ASN A 47 -8.501 -1.763 -6.582 1.00 0.31 N ATOM 751 CA ASN A 47 -9.499 -2.245 -7.551 1.00 0.40 C ATOM 752 C ASN A 47 -9.763 -3.747 -7.476 1.00 0.46 C ATOM 753 O ASN A 47 -10.902 -4.189 -7.287 1.00 0.94 O ATOM 754 CB ASN A 47 -9.142 -1.813 -8.992 1.00 0.46 C ATOM 755 CG ASN A 47 -7.875 -2.415 -9.597 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.891 -3.540 -10.092 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.777 -1.661 -9.590 1.00 0.88 N ATOM 0 H ASN A 47 -8.869 -1.036 -5.969 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.435 -1.766 -7.265 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.981 -2.065 -9.640 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -9.043 -0.728 -9.007 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.914 -2.013 -10.004 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.799 -0.732 -9.170 1.00 0.88 H new ATOM 764 N ASP A 48 -8.717 -4.505 -7.617 1.00 0.33 N ATOM 765 CA ASP A 48 -8.790 -5.966 -7.600 1.00 0.32 C ATOM 766 C ASP A 48 -7.466 -6.606 -7.168 1.00 0.28 C ATOM 767 O ASP A 48 -7.420 -7.796 -6.861 1.00 0.33 O ATOM 768 CB ASP A 48 -9.171 -6.472 -8.998 1.00 0.38 C ATOM 769 CG ASP A 48 -9.637 -7.912 -9.002 1.00 0.47 C ATOM 770 OD1 ASP A 48 -8.788 -8.819 -9.106 1.00 0.52 O ATOM 771 OD2 ASP A 48 -10.862 -8.141 -8.918 1.00 0.62 O ATOM 0 H ASP A 48 -7.774 -4.140 -7.749 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.548 -6.252 -6.871 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.961 -5.840 -9.404 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.311 -6.373 -9.661 1.00 0.38 H new ATOM 776 N ARG A 49 -6.399 -5.817 -7.103 1.00 0.23 N ATOM 777 CA ARG A 49 -5.084 -6.344 -6.746 1.00 0.21 C ATOM 778 C ARG A 49 -4.806 -6.181 -5.257 1.00 0.19 C ATOM 779 O ARG A 49 -4.981 -5.096 -4.701 1.00 0.30 O ATOM 780 CB ARG A 49 -3.989 -5.649 -7.561 1.00 0.25 C ATOM 781 CG ARG A 49 -4.100 -5.844 -9.073 1.00 0.31 C ATOM 782 CD ARG A 49 -3.941 -7.306 -9.477 1.00 0.35 C ATOM 783 NE ARG A 49 -5.177 -8.072 -9.305 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.217 -9.387 -9.093 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.093 -10.093 -9.063 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.382 -9.993 -8.914 1.00 0.51 N ATOM 0 H ARG A 49 -6.417 -4.815 -7.292 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.081 -7.409 -6.978 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.014 -4.581 -7.343 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.018 -6.019 -7.231 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.068 -5.477 -9.415 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.338 -5.246 -9.572 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.626 -7.360 -10.519 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.150 -7.760 -8.881 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.062 -7.568 -9.350 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.195 -9.629 -9.202 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.127 -11.099 -8.900 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.247 -9.453 -8.939 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.414 -11.000 -8.752 1.00 0.51 H new ATOM 800 N GLN A 50 -4.356 -7.260 -4.625 1.00 0.15 N ATOM 801 CA GLN A 50 -4.050 -7.248 -3.197 1.00 0.14 C ATOM 802 C GLN A 50 -2.552 -7.410 -2.960 1.00 0.12 C ATOM 803 O GLN A 50 -1.895 -8.241 -3.595 1.00 0.18 O ATOM 804 CB GLN A 50 -4.791 -8.377 -2.473 1.00 0.18 C ATOM 805 CG GLN A 50 -6.304 -8.271 -2.530 1.00 0.24 C ATOM 806 CD GLN A 50 -6.988 -9.549 -2.090 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.036 -9.919 -2.615 1.00 1.21 O ATOM 808 NE2 GLN A 50 -6.407 -10.235 -1.121 1.00 1.19 N ATOM 0 H GLN A 50 -4.194 -8.158 -5.081 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.377 -6.286 -2.802 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.489 -9.330 -2.907 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.479 -8.389 -1.429 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.632 -7.449 -1.894 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.611 -8.029 -3.548 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -5.537 -9.898 -0.708 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.828 -11.101 -0.786 1.00 1.19 H new ATOM 817 N GLY A 51 -2.014 -6.610 -2.051 1.00 0.10 N ATOM 818 CA GLY A 51 -0.603 -6.696 -1.726 1.00 0.10 C ATOM 819 C GLY A 51 -0.117 -5.559 -0.866 1.00 0.09 C ATOM 820 O GLY A 51 -0.901 -4.722 -0.426 1.00 0.11 O ATOM 0 H GLY A 51 -2.530 -5.901 -1.531 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.413 -7.638 -1.211 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.025 -6.715 -2.650 1.00 0.10 H new ATOM 824 N PHE A 52 1.174 -5.542 -0.622 1.00 0.09 N ATOM 825 CA PHE A 52 1.790 -4.557 0.248 1.00 0.09 C ATOM 826 C PHE A 52 2.349 -3.346 -0.487 1.00 0.09 C ATOM 827 O PHE A 52 2.763 -3.426 -1.647 1.00 0.09 O ATOM 828 CB PHE A 52 2.915 -5.230 1.022 1.00 0.11 C ATOM 829 CG PHE A 52 2.436 -6.162 2.095 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.855 -7.380 1.768 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.568 -5.818 3.427 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.420 -8.237 2.758 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.134 -6.674 4.423 1.00 0.16 C ATOM 834 CZ PHE A 52 1.559 -7.885 4.086 1.00 0.19 C ATOM 0 H PHE A 52 1.831 -6.212 -1.021 1.00 0.09 H new ATOM 0 HA PHE A 52 1.007 -4.183 0.907 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.542 -5.785 0.325 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.543 -4.462 1.474 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.743 -7.659 0.731 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.015 -4.871 3.693 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.971 -9.183 2.494 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.244 -6.397 5.461 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.219 -8.556 4.861 1.00 0.19 H new ATOM 844 N VAL A 53 2.326 -2.221 0.220 1.00 0.10 N ATOM 845 CA VAL A 53 2.861 -0.955 -0.257 1.00 0.10 C ATOM 846 C VAL A 53 3.526 -0.237 0.910 1.00 0.10 C ATOM 847 O VAL A 53 3.256 -0.556 2.070 1.00 0.10 O ATOM 848 CB VAL A 53 1.769 -0.023 -0.832 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.014 -0.702 -1.951 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.811 0.432 0.263 1.00 0.11 C ATOM 0 H VAL A 53 1.927 -2.165 1.157 1.00 0.10 H new ATOM 0 HA VAL A 53 3.566 -1.181 -1.057 1.00 0.10 H new ATOM 0 HB VAL A 53 2.263 0.859 -1.241 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.252 -0.026 -2.338 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.707 -0.964 -2.751 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.538 -1.607 -1.572 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.052 1.086 -0.166 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.329 -0.438 0.710 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.365 0.973 1.030 1.00 0.11 H new ATOM 860 N PRO A 54 4.423 0.710 0.635 1.00 0.10 N ATOM 861 CA PRO A 54 5.089 1.484 1.681 1.00 0.11 C ATOM 862 C PRO A 54 4.089 2.295 2.495 1.00 0.10 C ATOM 863 O PRO A 54 3.295 3.050 1.935 1.00 0.10 O ATOM 864 CB PRO A 54 6.004 2.429 0.900 1.00 0.11 C ATOM 865 CG PRO A 54 6.197 1.764 -0.414 1.00 0.12 C ATOM 866 CD PRO A 54 4.892 1.086 -0.705 1.00 0.12 C ATOM 0 HA PRO A 54 5.617 0.847 2.391 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.550 3.413 0.783 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.954 2.575 1.414 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.446 2.488 -1.189 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.015 1.044 -0.375 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.192 1.753 -1.208 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.021 0.216 -1.349 1.00 0.12 H new ATOM 874 N ALA A 55 4.129 2.144 3.812 1.00 0.11 N ATOM 875 CA ALA A 55 3.227 2.878 4.691 1.00 0.11 C ATOM 876 C ALA A 55 3.491 4.378 4.592 1.00 0.12 C ATOM 877 O ALA A 55 2.619 5.193 4.870 1.00 0.16 O ATOM 878 CB ALA A 55 3.397 2.413 6.122 1.00 0.12 C ATOM 0 H ALA A 55 4.776 1.521 4.295 1.00 0.11 H new ATOM 0 HA ALA A 55 2.202 2.683 4.377 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.718 2.969 6.768 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.171 1.349 6.188 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.425 2.586 6.441 1.00 0.12 H new ATOM 884 N ALA A 56 4.708 4.732 4.190 1.00 0.12 N ATOM 885 CA ALA A 56 5.095 6.130 4.036 1.00 0.15 C ATOM 886 C ALA A 56 4.549 6.701 2.733 1.00 0.14 C ATOM 887 O ALA A 56 4.646 7.900 2.475 1.00 0.17 O ATOM 888 CB ALA A 56 6.610 6.268 4.070 1.00 0.17 C ATOM 0 H ALA A 56 5.447 4.066 3.964 1.00 0.12 H new ATOM 0 HA ALA A 56 4.670 6.693 4.867 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.882 7.317 3.954 1.00 0.17 H new ATOM 0 HB2 ALA A 56 6.988 5.898 5.023 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.047 5.688 3.257 1.00 0.17 H new ATOM 894 N TYR A 57 3.972 5.830 1.919 1.00 0.12 N ATOM 895 CA TYR A 57 3.410 6.236 0.630 1.00 0.12 C ATOM 896 C TYR A 57 1.905 6.314 0.725 1.00 0.12 C ATOM 897 O TYR A 57 1.222 6.624 -0.248 1.00 0.13 O ATOM 898 CB TYR A 57 3.777 5.237 -0.474 1.00 0.11 C ATOM 899 CG TYR A 57 5.169 5.409 -1.035 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.277 5.461 -0.200 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.374 5.516 -2.407 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.546 5.611 -0.710 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.643 5.664 -2.927 1.00 0.14 C ATOM 904 CZ TYR A 57 7.727 5.715 -2.071 1.00 0.14 C ATOM 905 OH TYR A 57 8.999 5.860 -2.572 1.00 0.17 O ATOM 0 H TYR A 57 3.878 4.835 2.124 1.00 0.12 H new ATOM 0 HA TYR A 57 3.826 7.212 0.381 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.680 4.226 -0.079 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.057 5.332 -1.287 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.140 5.382 0.868 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.526 5.483 -3.075 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.397 5.647 -0.046 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.788 5.739 -3.995 1.00 0.14 H new ATOM 0 HH TYR A 57 9.650 5.571 -1.900 1.00 0.17 H new ATOM 915 N VAL A 58 1.393 6.050 1.908 1.00 0.13 N ATOM 916 CA VAL A 58 -0.030 6.042 2.120 1.00 0.13 C ATOM 917 C VAL A 58 -0.393 6.782 3.408 1.00 0.16 C ATOM 918 O VAL A 58 0.395 6.833 4.353 1.00 0.19 O ATOM 919 CB VAL A 58 -0.526 4.579 2.132 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.202 4.211 3.434 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.441 4.311 0.953 1.00 0.12 C ATOM 0 H VAL A 58 1.947 5.838 2.738 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.528 6.571 1.307 1.00 0.13 H new ATOM 0 HB VAL A 58 0.354 3.943 2.041 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.532 3.173 3.392 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.498 4.335 4.257 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.063 4.860 3.593 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.778 3.275 0.982 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.304 4.975 1.004 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.900 4.491 0.024 1.00 0.12 H new ATOM 931 N LYS A 59 -1.570 7.387 3.423 1.00 0.16 N ATOM 932 CA LYS A 59 -2.035 8.135 4.582 1.00 0.21 C ATOM 933 C LYS A 59 -3.484 7.784 4.906 1.00 0.17 C ATOM 934 O LYS A 59 -4.302 7.617 3.998 1.00 0.16 O ATOM 935 CB LYS A 59 -1.898 9.647 4.306 1.00 0.28 C ATOM 936 CG LYS A 59 -2.970 10.511 4.955 1.00 0.25 C ATOM 937 CD LYS A 59 -3.558 11.498 3.957 1.00 0.43 C ATOM 938 CE LYS A 59 -5.080 11.519 4.011 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.584 12.122 5.271 1.00 0.53 N ATOM 0 H LYS A 59 -2.225 7.375 2.641 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.423 7.868 5.444 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.921 9.980 4.657 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.922 9.810 3.228 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.762 9.876 5.352 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.543 11.053 5.799 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.173 12.497 4.164 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.234 11.234 2.950 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.465 12.082 3.161 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.460 10.502 3.919 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.410 12.719 5.064 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.859 11.367 5.931 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.836 12.703 5.701 1.00 0.53 H new ATOM 953 N LYS A 60 -3.783 7.661 6.197 1.00 0.18 N ATOM 954 CA LYS A 60 -5.147 7.361 6.653 1.00 0.18 C ATOM 955 C LYS A 60 -6.070 8.469 6.182 1.00 0.20 C ATOM 956 O LYS A 60 -5.824 9.649 6.448 1.00 0.25 O ATOM 957 CB LYS A 60 -5.260 7.269 8.195 1.00 0.20 C ATOM 958 CG LYS A 60 -5.572 5.890 8.779 1.00 0.59 C ATOM 959 CD LYS A 60 -4.486 4.882 8.493 1.00 0.19 C ATOM 960 CE LYS A 60 -4.446 3.794 9.560 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.705 2.999 9.590 1.00 0.84 N ATOM 0 H LYS A 60 -3.102 7.764 6.950 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.421 6.391 6.238 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.321 7.617 8.626 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.037 7.961 8.521 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.707 5.978 9.857 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.515 5.530 8.368 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.655 4.430 7.516 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.521 5.387 8.449 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.602 3.131 9.371 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.281 4.249 10.537 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -6.147 3.084 10.528 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.359 3.357 8.865 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.489 2.000 9.398 1.00 0.84 H new ATOM 975 N LEU A 61 -7.123 8.100 5.488 1.00 0.22 N ATOM 976 CA LEU A 61 -8.070 9.083 4.983 1.00 0.27 C ATOM 977 C LEU A 61 -9.015 9.530 6.085 1.00 0.42 C ATOM 978 O LEU A 61 -9.597 10.612 6.024 1.00 0.54 O ATOM 979 CB LEU A 61 -8.862 8.514 3.808 1.00 0.24 C ATOM 980 CG LEU A 61 -8.149 8.547 2.456 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.852 7.628 1.475 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.095 9.964 1.902 1.00 0.26 C ATOM 0 H LEU A 61 -7.349 7.132 5.258 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.507 9.949 4.635 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.124 7.481 4.036 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.796 9.068 3.720 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.126 8.200 2.600 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.337 7.658 0.515 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.842 6.608 1.860 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.883 7.956 1.344 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.583 9.959 0.940 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.109 10.343 1.771 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.555 10.606 2.597 1.00 0.26 H new ATOM 994 N ASP A 62 -9.154 8.698 7.097 1.00 0.47 N ATOM 995 CA ASP A 62 -10.025 9.003 8.224 1.00 0.63 C ATOM 996 C ASP A 62 -9.511 8.340 9.494 1.00 1.06 C ATOM 997 O ASP A 62 -8.871 9.039 10.305 1.00 1.65 O ATOM 998 CB ASP A 62 -11.458 8.555 7.936 1.00 1.20 C ATOM 999 CG ASP A 62 -12.390 8.793 9.108 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -12.187 9.783 9.839 1.00 2.41 O ATOM 1001 OD2 ASP A 62 -13.318 7.984 9.319 1.00 1.72 O ATOM 1002 OXT ASP A 62 -9.727 7.122 9.671 1.00 1.83 O ATOM 0 H ASP A 62 -8.674 7.800 7.166 1.00 0.47 H new ATOM 0 HA ASP A 62 -10.023 10.083 8.371 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.833 9.090 7.064 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -11.460 7.494 7.685 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 4.721 -9.975 3.192 1.00 0.52 C HETATM 1009 O ACE B 0 4.950 -9.217 2.249 1.00 1.02 O HETATM 1010 CH3 ACE B 0 4.085 -11.315 2.969 1.00 0.57 C HETATM 0 H1 ACE B 0 4.755 -12.099 3.321 1.00 0.57 H new HETATM 0 H2 ACE B 0 3.145 -11.367 3.518 1.00 0.57 H new HETATM 0 H3 ACE B 0 3.892 -11.454 1.905 1.00 0.57 H new ATOM 1014 N ALA B 1 5.016 -9.671 4.447 1.00 0.54 N ATOM 1015 CA ALA B 1 5.632 -8.402 4.795 1.00 0.46 C ATOM 1016 C ALA B 1 7.122 -8.430 4.480 1.00 0.42 C ATOM 1017 O ALA B 1 7.845 -9.304 4.963 1.00 0.44 O ATOM 1018 CB ALA B 1 5.404 -8.083 6.266 1.00 0.60 C ATOM 0 H ALA B 1 4.838 -10.287 5.241 1.00 0.54 H new ATOM 0 HA ALA B 1 5.167 -7.618 4.197 1.00 0.46 H new ATOM 0 HB1 ALA B 1 5.872 -7.129 6.508 1.00 0.60 H new ATOM 0 HB2 ALA B 1 4.334 -8.022 6.463 1.00 0.60 H new ATOM 0 HB3 ALA B 1 5.842 -8.869 6.881 1.00 0.60 H new ATOM 1024 N PRO B 2 7.592 -7.490 3.646 1.00 0.45 N ATOM 1025 CA PRO B 2 9.005 -7.398 3.260 1.00 0.49 C ATOM 1026 C PRO B 2 9.915 -7.177 4.464 1.00 0.52 C ATOM 1027 O PRO B 2 9.619 -6.367 5.343 1.00 0.56 O ATOM 1028 CB PRO B 2 9.047 -6.183 2.323 1.00 0.54 C ATOM 1029 CG PRO B 2 7.646 -6.020 1.848 1.00 0.54 C ATOM 1030 CD PRO B 2 6.781 -6.450 2.995 1.00 0.50 C ATOM 0 HA PRO B 2 9.361 -8.317 2.795 1.00 0.49 H new ATOM 0 HB2 PRO B 2 9.393 -5.292 2.846 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.730 -6.349 1.490 1.00 0.54 H new ATOM 0 HG2 PRO B 2 7.444 -4.986 1.570 1.00 0.54 H new ATOM 0 HG3 PRO B 2 7.458 -6.630 0.964 1.00 0.54 H new ATOM 0 HD2 PRO B 2 6.566 -5.623 3.671 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.822 -6.840 2.654 1.00 0.50 H new ATOM 1038 N SER B 3 11.021 -7.901 4.495 1.00 0.58 N ATOM 1039 CA SER B 3 11.975 -7.803 5.589 1.00 0.65 C ATOM 1040 C SER B 3 13.065 -6.773 5.297 1.00 0.60 C ATOM 1041 O SER B 3 14.238 -6.992 5.603 1.00 0.80 O ATOM 1042 CB SER B 3 12.605 -9.173 5.837 1.00 0.81 C ATOM 1043 OG SER B 3 11.681 -10.210 5.554 1.00 0.95 O ATOM 0 H SER B 3 11.283 -8.568 3.769 1.00 0.58 H new ATOM 0 HA SER B 3 11.439 -7.473 6.479 1.00 0.65 H new ATOM 0 HB2 SER B 3 13.491 -9.289 5.213 1.00 0.81 H new ATOM 0 HB3 SER B 3 12.933 -9.245 6.874 1.00 0.81 H new ATOM 0 HG SER B 3 12.104 -11.079 5.717 1.00 0.95 H new ATOM 1049 N TYR B 4 12.679 -5.645 4.717 1.00 0.49 N ATOM 1050 CA TYR B 4 13.632 -4.594 4.402 1.00 0.47 C ATOM 1051 C TYR B 4 12.944 -3.236 4.386 1.00 0.40 C ATOM 1052 O TYR B 4 11.713 -3.154 4.406 1.00 0.41 O ATOM 1053 CB TYR B 4 14.337 -4.866 3.067 1.00 0.51 C ATOM 1054 CG TYR B 4 13.415 -5.173 1.905 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.853 -4.152 1.149 1.00 0.48 C ATOM 1056 CD2 TYR B 4 13.125 -6.484 1.550 1.00 0.59 C ATOM 1057 CE1 TYR B 4 12.033 -4.429 0.075 1.00 0.52 C ATOM 1058 CE2 TYR B 4 12.301 -6.769 0.477 1.00 0.63 C ATOM 1059 CZ TYR B 4 11.758 -5.737 -0.256 1.00 0.59 C ATOM 1060 OH TYR B 4 10.941 -6.011 -1.331 1.00 0.67 O ATOM 0 H TYR B 4 11.715 -5.436 4.456 1.00 0.49 H new ATOM 0 HA TYR B 4 14.393 -4.584 5.182 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.943 -3.997 2.810 1.00 0.51 H new ATOM 0 HB3 TYR B 4 15.021 -5.704 3.199 1.00 0.51 H new ATOM 0 HD1 TYR B 4 13.062 -3.124 1.406 1.00 0.48 H new ATOM 0 HD2 TYR B 4 13.551 -7.295 2.122 1.00 0.59 H new ATOM 0 HE1 TYR B 4 11.608 -3.623 -0.504 1.00 0.52 H new ATOM 0 HE2 TYR B 4 12.084 -7.794 0.215 1.00 0.63 H new ATOM 0 HH TYR B 4 10.848 -6.981 -1.432 1.00 0.67 H new ATOM 1070 N SER B 5 13.741 -2.181 4.346 1.00 0.45 N ATOM 1071 CA SER B 5 13.224 -0.823 4.349 1.00 0.46 C ATOM 1072 C SER B 5 12.586 -0.466 3.010 1.00 0.33 C ATOM 1073 O SER B 5 13.039 -0.920 1.957 1.00 0.41 O ATOM 1074 CB SER B 5 14.355 0.154 4.652 1.00 0.67 C ATOM 1075 OG SER B 5 15.102 -0.257 5.787 1.00 0.90 O ATOM 0 H SER B 5 14.759 -2.241 4.311 1.00 0.45 H new ATOM 0 HA SER B 5 12.456 -0.755 5.119 1.00 0.46 H new ATOM 0 HB2 SER B 5 15.015 0.229 3.788 1.00 0.67 H new ATOM 0 HB3 SER B 5 13.943 1.148 4.826 1.00 0.67 H new ATOM 0 HG SER B 5 15.821 0.387 5.956 1.00 0.90 H new ATOM 1081 N PRO B 6 11.514 0.340 3.039 1.00 0.27 N ATOM 1082 CA PRO B 6 10.816 0.782 1.831 1.00 0.25 C ATOM 1083 C PRO B 6 11.600 1.865 1.085 1.00 0.23 C ATOM 1084 O PRO B 6 12.484 2.512 1.661 1.00 0.29 O ATOM 1085 CB PRO B 6 9.486 1.348 2.360 1.00 0.38 C ATOM 1086 CG PRO B 6 9.447 0.999 3.814 1.00 0.50 C ATOM 1087 CD PRO B 6 10.874 0.864 4.246 1.00 0.44 C ATOM 0 HA PRO B 6 10.685 -0.030 1.115 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.434 2.427 2.215 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.638 0.914 1.830 1.00 0.38 H new ATOM 0 HG2 PRO B 6 8.938 1.774 4.387 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.901 0.070 3.978 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.300 1.820 4.550 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.981 0.184 5.091 1.00 0.44 H new ATOM 1095 N PRO B 7 11.296 2.068 -0.208 1.00 0.31 N ATOM 1096 CA PRO B 7 11.970 3.078 -1.034 1.00 0.38 C ATOM 1097 C PRO B 7 11.728 4.497 -0.522 1.00 0.30 C ATOM 1098 O PRO B 7 10.602 4.848 -0.162 1.00 0.32 O ATOM 1099 CB PRO B 7 11.341 2.894 -2.421 1.00 0.54 C ATOM 1100 CG PRO B 7 10.048 2.201 -2.170 1.00 0.61 C ATOM 1101 CD PRO B 7 10.281 1.325 -0.974 1.00 0.47 C ATOM 0 HA PRO B 7 13.052 2.950 -1.027 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.185 3.854 -2.914 1.00 0.54 H new ATOM 0 HB3 PRO B 7 11.986 2.303 -3.071 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.250 2.919 -1.980 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.746 1.610 -3.035 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.368 1.179 -0.397 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.637 0.336 -1.262 1.00 0.47 H new ATOM 1109 N PRO B 8 12.781 5.328 -0.491 1.00 0.36 N ATOM 1110 CA PRO B 8 12.697 6.715 -0.011 1.00 0.40 C ATOM 1111 C PRO B 8 11.663 7.545 -0.774 1.00 0.37 C ATOM 1112 O PRO B 8 11.781 7.743 -1.987 1.00 0.43 O ATOM 1113 CB PRO B 8 14.110 7.271 -0.240 1.00 0.56 C ATOM 1114 CG PRO B 8 14.757 6.329 -1.199 1.00 0.67 C ATOM 1115 CD PRO B 8 14.145 4.986 -0.929 1.00 0.53 C ATOM 0 HA PRO B 8 12.375 6.756 1.030 1.00 0.40 H new ATOM 0 HB2 PRO B 8 14.073 8.282 -0.647 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.668 7.324 0.695 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.582 6.638 -2.229 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.837 6.303 -1.053 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.138 4.359 -1.820 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.691 4.440 -0.160 1.00 0.53 H new ATOM 1123 N PRO B 9 10.626 8.022 -0.069 1.00 0.45 N ATOM 1124 CA PRO B 9 9.562 8.834 -0.662 1.00 0.57 C ATOM 1125 C PRO B 9 10.069 10.191 -1.139 1.00 0.65 C ATOM 1126 O PRO B 9 10.824 10.864 -0.431 1.00 0.72 O ATOM 1127 CB PRO B 9 8.555 9.019 0.483 1.00 0.74 C ATOM 1128 CG PRO B 9 8.924 8.001 1.506 1.00 0.76 C ATOM 1129 CD PRO B 9 10.401 7.792 1.364 1.00 0.57 C ATOM 0 HA PRO B 9 9.137 8.354 -1.544 1.00 0.57 H new ATOM 0 HB2 PRO B 9 8.610 10.027 0.895 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.533 8.872 0.134 1.00 0.74 H new ATOM 0 HG2 PRO B 9 8.673 8.346 2.509 1.00 0.76 H new ATOM 0 HG3 PRO B 9 8.381 7.070 1.344 1.00 0.76 H new ATOM 0 HD2 PRO B 9 10.969 8.489 1.980 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.698 6.787 1.664 1.00 0.57 H new ATOM 1137 N PRO B 10 9.668 10.602 -2.349 1.00 0.79 N ATOM 1138 CA PRO B 10 10.068 11.879 -2.934 1.00 0.99 C ATOM 1139 C PRO B 10 9.289 13.048 -2.338 1.00 1.14 C ATOM 1140 O PRO B 10 8.130 13.269 -2.748 1.00 1.49 O ATOM 1141 CB PRO B 10 9.739 11.719 -4.429 1.00 1.20 C ATOM 1142 CG PRO B 10 9.265 10.311 -4.602 1.00 1.21 C ATOM 1143 CD PRO B 10 8.793 9.856 -3.254 1.00 0.89 C ATOM 1144 OXT PRO B 10 9.839 13.747 -1.460 1.00 1.75 O ATOM 0 HA PRO B 10 11.118 12.102 -2.744 1.00 0.99 H new ATOM 0 HB2 PRO B 10 8.972 12.429 -4.737 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.618 11.913 -5.044 1.00 1.20 H new ATOM 0 HG2 PRO B 10 8.459 10.260 -5.334 1.00 1.21 H new ATOM 0 HG3 PRO B 10 10.069 9.673 -4.968 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.742 10.093 -3.090 1.00 0.89 H new ATOM 0 HD3 PRO B 10 8.901 8.779 -3.128 1.00 0.89 H new TER 1152 PRO B 10