USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 27 SER OG : rot -150:sc= 0.0131 USER MOD Set 1.2: B 31 HIS : no HE2:sc= -0.741 X(o=-0.73,f=-1.2) USER MOD Single : B 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 MET CE :methyl 165:sc= -0.0606 (180deg=-0.408) USER MOD Single : B 5 MET CE :methyl 163:sc= -0.0904 (180deg=-0.467) USER MOD Single : B 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 HIS : no HE2:sc= -4.6! C(o=-4.6!,f=-6.2!) USER MOD Single : B 44 THR OG1 : rot 51:sc= 0.49 USER MOD Single : B 47 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : B 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 54 LYS NZ :NH3+ 171:sc=-0.00848 (180deg=-0.111) USER MOD Single : B 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY B 1 18.001 -6.935 6.237 1.00 8.90 N ATOM 2 CA GLY B 1 19.418 -6.941 5.803 1.00 8.68 C ATOM 3 C GLY B 1 19.553 -7.255 4.330 1.00 8.26 C ATOM 4 O GLY B 1 19.637 -8.420 3.942 1.00 8.36 O ATOM 0 H1 GLY B 1 17.950 -6.716 7.252 1.00 8.90 H new ATOM 0 H2 GLY B 1 17.477 -6.215 5.701 1.00 8.90 H new ATOM 0 H3 GLY B 1 17.581 -7.870 6.063 1.00 8.90 H new ATOM 0 HA2 GLY B 1 19.866 -5.969 6.010 1.00 8.68 H new ATOM 0 HA3 GLY B 1 19.973 -7.678 6.384 1.00 8.68 H new ATOM 10 N ALA B 2 19.559 -6.221 3.504 1.00 8.09 N ATOM 11 CA ALA B 2 19.666 -6.390 2.063 1.00 8.03 C ATOM 12 C ALA B 2 20.565 -5.317 1.463 1.00 7.56 C ATOM 13 O ALA B 2 20.162 -4.597 0.547 1.00 7.82 O ATOM 14 CB ALA B 2 18.283 -6.354 1.423 1.00 9.03 C ATOM 0 H ALA B 2 19.491 -5.250 3.809 1.00 8.09 H new ATOM 0 HA ALA B 2 20.116 -7.362 1.860 1.00 8.03 H new ATOM 0 HB1 ALA B 2 18.378 -6.482 0.345 1.00 9.03 H new ATOM 0 HB2 ALA B 2 17.672 -7.159 1.831 1.00 9.03 H new ATOM 0 HB3 ALA B 2 17.809 -5.396 1.635 1.00 9.03 H new ATOM 20 N MET B 3 21.777 -5.205 2.008 1.00 7.17 N ATOM 21 CA MET B 3 22.778 -4.258 1.517 1.00 7.06 C ATOM 22 C MET B 3 22.322 -2.820 1.775 1.00 6.23 C ATOM 23 O MET B 3 22.094 -2.040 0.846 1.00 6.40 O ATOM 24 CB MET B 3 23.067 -4.499 0.023 1.00 7.92 C ATOM 25 CG MET B 3 24.212 -3.663 -0.538 1.00 8.62 C ATOM 26 SD MET B 3 24.671 -4.153 -2.215 1.00 9.67 S ATOM 27 CE MET B 3 23.132 -3.883 -3.093 1.00 10.07 C ATOM 0 H MET B 3 22.091 -5.766 2.800 1.00 7.17 H new ATOM 0 HA MET B 3 23.708 -4.417 2.062 1.00 7.06 H new ATOM 0 HB2 MET B 3 23.297 -5.554 -0.125 1.00 7.92 H new ATOM 0 HB3 MET B 3 22.164 -4.286 -0.549 1.00 7.92 H new ATOM 0 HG2 MET B 3 23.924 -2.612 -0.536 1.00 8.62 H new ATOM 0 HG3 MET B 3 25.080 -3.757 0.115 1.00 8.62 H new ATOM 0 HE1 MET B 3 23.321 -3.883 -4.167 1.00 10.07 H new ATOM 0 HE2 MET B 3 22.429 -4.679 -2.848 1.00 10.07 H new ATOM 0 HE3 MET B 3 22.709 -2.923 -2.799 1.00 10.07 H new ATOM 37 N GLY B 4 22.175 -2.487 3.052 1.00 5.65 N ATOM 38 CA GLY B 4 21.759 -1.156 3.442 1.00 5.18 C ATOM 39 C GLY B 4 21.084 -1.166 4.798 1.00 4.21 C ATOM 40 O GLY B 4 21.304 -2.081 5.593 1.00 4.11 O ATOM 0 H GLY B 4 22.339 -3.124 3.831 1.00 5.65 H new ATOM 0 HA2 GLY B 4 22.625 -0.495 3.469 1.00 5.18 H new ATOM 0 HA3 GLY B 4 21.074 -0.753 2.696 1.00 5.18 H new ATOM 44 N MET B 5 20.270 -0.155 5.070 1.00 3.94 N ATOM 45 CA MET B 5 19.504 -0.105 6.312 1.00 3.47 C ATOM 46 C MET B 5 18.014 -0.142 6.008 1.00 3.07 C ATOM 47 O MET B 5 17.344 -1.142 6.258 1.00 3.39 O ATOM 48 CB MET B 5 19.851 1.144 7.132 1.00 4.25 C ATOM 49 CG MET B 5 21.196 1.057 7.842 1.00 4.77 C ATOM 50 SD MET B 5 21.638 2.584 8.702 1.00 5.61 S ATOM 51 CE MET B 5 20.284 2.737 9.868 1.00 5.97 C ATOM 0 H MET B 5 20.122 0.641 4.450 1.00 3.94 H new ATOM 0 HA MET B 5 19.768 -0.978 6.908 1.00 3.47 H new ATOM 0 HB2 MET B 5 19.854 2.012 6.472 1.00 4.25 H new ATOM 0 HB3 MET B 5 19.069 1.310 7.873 1.00 4.25 H new ATOM 0 HG2 MET B 5 21.170 0.237 8.559 1.00 4.77 H new ATOM 0 HG3 MET B 5 21.971 0.819 7.113 1.00 4.77 H new ATOM 0 HE1 MET B 5 20.559 3.439 10.655 1.00 5.97 H new ATOM 0 HE2 MET B 5 19.397 3.102 9.350 1.00 5.97 H new ATOM 0 HE3 MET B 5 20.072 1.763 10.309 1.00 5.97 H new ATOM 61 N ARG B 6 17.498 0.947 5.457 1.00 2.83 N ATOM 62 CA ARG B 6 16.114 0.993 5.020 1.00 2.56 C ATOM 63 C ARG B 6 16.056 1.089 3.506 1.00 2.34 C ATOM 64 O ARG B 6 15.592 2.083 2.948 1.00 2.51 O ATOM 65 CB ARG B 6 15.371 2.175 5.648 1.00 2.87 C ATOM 66 CG ARG B 6 15.247 2.091 7.160 1.00 3.36 C ATOM 67 CD ARG B 6 14.442 3.254 7.715 1.00 3.66 C ATOM 68 NE ARG B 6 14.233 3.134 9.154 1.00 4.15 N ATOM 69 CZ ARG B 6 13.354 3.857 9.842 1.00 4.78 C ATOM 70 NH1 ARG B 6 12.610 4.769 9.228 1.00 4.92 N ATOM 71 NH2 ARG B 6 13.218 3.665 11.148 1.00 5.55 N ATOM 0 H ARG B 6 18.019 1.810 5.303 1.00 2.83 H new ATOM 0 HA ARG B 6 15.624 0.076 5.346 1.00 2.56 H new ATOM 0 HB2 ARG B 6 15.889 3.098 5.386 1.00 2.87 H new ATOM 0 HB3 ARG B 6 14.373 2.236 5.214 1.00 2.87 H new ATOM 0 HG2 ARG B 6 14.769 1.151 7.436 1.00 3.36 H new ATOM 0 HG3 ARG B 6 16.240 2.087 7.609 1.00 3.36 H new ATOM 0 HD2 ARG B 6 14.960 4.189 7.500 1.00 3.66 H new ATOM 0 HD3 ARG B 6 13.477 3.301 7.211 1.00 3.66 H new ATOM 0 HE ARG B 6 14.796 2.453 9.664 1.00 4.15 H new ATOM 0 HH11 ARG B 6 12.711 4.918 8.224 1.00 4.92 H new ATOM 0 HH12 ARG B 6 11.937 5.321 9.760 1.00 4.92 H new ATOM 0 HH21 ARG B 6 13.787 2.964 11.622 1.00 5.55 H new ATOM 0 HH22 ARG B 6 12.544 4.219 11.677 1.00 5.55 H new ATOM 85 N ASN B 7 16.539 0.050 2.844 1.00 2.19 N ATOM 86 CA ASN B 7 16.571 0.026 1.388 1.00 2.08 C ATOM 87 C ASN B 7 15.199 -0.369 0.853 1.00 1.65 C ATOM 88 O ASN B 7 14.890 -0.168 -0.321 1.00 1.77 O ATOM 89 CB ASN B 7 17.663 -0.924 0.875 1.00 2.41 C ATOM 90 CG ASN B 7 18.013 -0.679 -0.586 1.00 2.64 C ATOM 91 OD1 ASN B 7 18.871 0.147 -0.897 1.00 3.41 O ATOM 92 ND2 ASN B 7 17.370 -1.398 -1.489 1.00 2.39 N ATOM 0 H ASN B 7 16.914 -0.787 3.290 1.00 2.19 H new ATOM 0 HA ASN B 7 16.815 1.024 1.023 1.00 2.08 H new ATOM 0 HB2 ASN B 7 18.559 -0.805 1.484 1.00 2.41 H new ATOM 0 HB3 ASN B 7 17.330 -1.955 0.997 1.00 2.41 H new ATOM 0 HD21 ASN B 7 17.579 -1.277 -2.480 1.00 2.39 H new ATOM 0 HD22 ASN B 7 16.665 -2.074 -1.195 1.00 2.39 H new ATOM 99 N LEU B 8 14.383 -0.935 1.748 1.00 1.35 N ATOM 100 CA LEU B 8 12.964 -1.187 1.488 1.00 1.05 C ATOM 101 C LEU B 8 12.752 -2.231 0.392 1.00 0.94 C ATOM 102 O LEU B 8 13.692 -2.885 -0.065 1.00 1.20 O ATOM 103 CB LEU B 8 12.262 0.124 1.111 1.00 1.07 C ATOM 104 CG LEU B 8 12.377 1.254 2.146 1.00 1.19 C ATOM 105 CD1 LEU B 8 11.775 2.537 1.597 1.00 1.32 C ATOM 106 CD2 LEU B 8 11.695 0.870 3.454 1.00 1.43 C ATOM 0 H LEU B 8 14.690 -1.231 2.675 1.00 1.35 H new ATOM 0 HA LEU B 8 12.529 -1.588 2.404 1.00 1.05 H new ATOM 0 HB2 LEU B 8 12.673 0.477 0.165 1.00 1.07 H new ATOM 0 HB3 LEU B 8 11.206 -0.085 0.942 1.00 1.07 H new ATOM 0 HG LEU B 8 13.435 1.419 2.350 1.00 1.19 H new ATOM 0 HD11 LEU B 8 11.864 3.328 2.341 1.00 1.32 H new ATOM 0 HD12 LEU B 8 12.306 2.830 0.691 1.00 1.32 H new ATOM 0 HD13 LEU B 8 10.723 2.375 1.364 1.00 1.32 H new ATOM 0 HD21 LEU B 8 11.792 1.688 4.168 1.00 1.43 H new ATOM 0 HD22 LEU B 8 10.639 0.672 3.269 1.00 1.43 H new ATOM 0 HD23 LEU B 8 12.166 -0.025 3.861 1.00 1.43 H new ATOM 118 N ASP B 9 11.497 -2.378 -0.016 1.00 0.94 N ATOM 119 CA ASP B 9 11.100 -3.342 -1.039 1.00 1.23 C ATOM 120 C ASP B 9 11.261 -2.737 -2.437 1.00 1.14 C ATOM 121 O ASP B 9 10.701 -3.240 -3.409 1.00 1.47 O ATOM 122 CB ASP B 9 9.650 -3.796 -0.798 1.00 1.62 C ATOM 123 CG ASP B 9 9.190 -4.895 -1.746 1.00 2.10 C ATOM 124 OD1 ASP B 9 9.774 -5.999 -1.720 1.00 2.61 O ATOM 125 OD2 ASP B 9 8.233 -4.661 -2.521 1.00 2.46 O ATOM 0 H ASP B 9 10.721 -1.830 0.355 1.00 0.94 H new ATOM 0 HA ASP B 9 11.750 -4.215 -0.975 1.00 1.23 H new ATOM 0 HB2 ASP B 9 9.555 -4.150 0.229 1.00 1.62 H new ATOM 0 HB3 ASP B 9 8.987 -2.937 -0.902 1.00 1.62 H new ATOM 130 N GLU B 10 12.030 -1.642 -2.511 1.00 0.84 N ATOM 131 CA GLU B 10 12.198 -0.838 -3.735 1.00 0.80 C ATOM 132 C GLU B 10 11.005 0.084 -3.923 1.00 0.65 C ATOM 133 O GLU B 10 10.594 0.394 -5.043 1.00 0.75 O ATOM 134 CB GLU B 10 12.414 -1.713 -4.975 1.00 0.91 C ATOM 135 CG GLU B 10 13.620 -2.633 -4.871 1.00 1.39 C ATOM 136 CD GLU B 10 14.934 -1.884 -4.832 1.00 2.01 C ATOM 137 OE1 GLU B 10 15.368 -1.494 -3.729 1.00 2.67 O ATOM 138 OE2 GLU B 10 15.546 -1.692 -5.900 1.00 2.28 O ATOM 0 H GLU B 10 12.559 -1.284 -1.716 1.00 0.84 H new ATOM 0 HA GLU B 10 13.097 -0.234 -3.614 1.00 0.80 H new ATOM 0 HB2 GLU B 10 11.522 -2.316 -5.143 1.00 0.91 H new ATOM 0 HB3 GLU B 10 12.533 -1.069 -5.847 1.00 0.91 H new ATOM 0 HG2 GLU B 10 13.529 -3.242 -3.972 1.00 1.39 H new ATOM 0 HG3 GLU B 10 13.623 -3.316 -5.720 1.00 1.39 H new ATOM 145 N CYS B 11 10.458 0.515 -2.803 1.00 0.50 N ATOM 146 CA CYS B 11 9.328 1.416 -2.787 1.00 0.37 C ATOM 147 C CYS B 11 9.797 2.819 -2.424 1.00 0.30 C ATOM 148 O CYS B 11 9.873 3.177 -1.246 1.00 0.30 O ATOM 149 CB CYS B 11 8.316 0.903 -1.774 1.00 0.34 C ATOM 150 SG CYS B 11 6.789 1.857 -1.626 1.00 0.26 S ATOM 0 H CYS B 11 10.788 0.247 -1.876 1.00 0.50 H new ATOM 0 HA CYS B 11 8.861 1.460 -3.771 1.00 0.37 H new ATOM 0 HB2 CYS B 11 8.056 -0.122 -2.037 1.00 0.34 H new ATOM 0 HB3 CYS B 11 8.796 0.869 -0.796 1.00 0.34 H new ATOM 155 N GLU B 12 10.102 3.614 -3.438 1.00 0.31 N ATOM 156 CA GLU B 12 10.621 4.959 -3.226 1.00 0.32 C ATOM 157 C GLU B 12 9.589 5.862 -2.573 1.00 0.24 C ATOM 158 O GLU B 12 9.939 6.853 -1.935 1.00 0.27 O ATOM 159 CB GLU B 12 11.116 5.572 -4.533 1.00 0.45 C ATOM 160 CG GLU B 12 12.434 4.982 -5.016 1.00 1.12 C ATOM 161 CD GLU B 12 13.563 5.192 -4.024 1.00 1.78 C ATOM 162 OE1 GLU B 12 14.221 6.254 -4.077 1.00 2.04 O ATOM 163 OE2 GLU B 12 13.794 4.302 -3.180 1.00 2.54 O ATOM 0 H GLU B 12 9.999 3.352 -4.418 1.00 0.31 H new ATOM 0 HA GLU B 12 11.468 4.872 -2.545 1.00 0.32 H new ATOM 0 HB2 GLU B 12 10.358 5.428 -5.303 1.00 0.45 H new ATOM 0 HB3 GLU B 12 11.235 6.647 -4.399 1.00 0.45 H new ATOM 0 HG2 GLU B 12 12.306 3.914 -5.196 1.00 1.12 H new ATOM 0 HG3 GLU B 12 12.704 5.436 -5.970 1.00 1.12 H new ATOM 170 N VAL B 13 8.318 5.526 -2.722 1.00 0.23 N ATOM 171 CA VAL B 13 7.271 6.299 -2.080 1.00 0.22 C ATOM 172 C VAL B 13 7.279 6.057 -0.565 1.00 0.19 C ATOM 173 O VAL B 13 6.964 6.952 0.213 1.00 0.22 O ATOM 174 CB VAL B 13 5.880 6.021 -2.700 1.00 0.27 C ATOM 175 CG1 VAL B 13 5.525 4.552 -2.653 1.00 0.64 C ATOM 176 CG2 VAL B 13 4.805 6.846 -2.012 1.00 0.81 C ATOM 0 H VAL B 13 7.990 4.734 -3.275 1.00 0.23 H new ATOM 0 HA VAL B 13 7.479 7.354 -2.255 1.00 0.22 H new ATOM 0 HB VAL B 13 5.932 6.316 -3.748 1.00 0.27 H new ATOM 0 HG11 VAL B 13 4.542 4.401 -3.098 1.00 0.64 H new ATOM 0 HG12 VAL B 13 6.267 3.980 -3.210 1.00 0.64 H new ATOM 0 HG13 VAL B 13 5.510 4.214 -1.617 1.00 0.64 H new ATOM 0 HG21 VAL B 13 3.837 6.633 -2.465 1.00 0.81 H new ATOM 0 HG22 VAL B 13 4.773 6.592 -0.953 1.00 0.81 H new ATOM 0 HG23 VAL B 13 5.033 7.906 -2.124 1.00 0.81 H new ATOM 186 N CYS B 14 7.683 4.857 -0.143 1.00 0.20 N ATOM 187 CA CYS B 14 7.899 4.589 1.280 1.00 0.22 C ATOM 188 C CYS B 14 9.070 5.418 1.795 1.00 0.22 C ATOM 189 O CYS B 14 9.093 5.840 2.951 1.00 0.28 O ATOM 190 CB CYS B 14 8.172 3.107 1.534 1.00 0.29 C ATOM 191 SG CYS B 14 6.733 2.167 2.088 1.00 0.37 S ATOM 0 H CYS B 14 7.865 4.064 -0.758 1.00 0.20 H new ATOM 0 HA CYS B 14 6.989 4.865 1.813 1.00 0.22 H new ATOM 0 HB2 CYS B 14 8.553 2.658 0.617 1.00 0.29 H new ATOM 0 HB3 CYS B 14 8.959 3.018 2.283 1.00 0.29 H new ATOM 196 N ARG B 15 10.029 5.653 0.914 1.00 0.22 N ATOM 197 CA ARG B 15 11.174 6.499 1.221 1.00 0.28 C ATOM 198 C ARG B 15 10.702 7.929 1.469 1.00 0.26 C ATOM 199 O ARG B 15 11.228 8.636 2.329 1.00 0.32 O ATOM 200 CB ARG B 15 12.168 6.448 0.059 1.00 0.38 C ATOM 201 CG ARG B 15 13.421 7.283 0.253 1.00 1.13 C ATOM 202 CD ARG B 15 14.283 7.243 -0.998 1.00 1.15 C ATOM 203 NE ARG B 15 15.547 7.958 -0.839 1.00 1.70 N ATOM 204 CZ ARG B 15 16.552 7.892 -1.712 1.00 1.95 C ATOM 205 NH1 ARG B 15 16.437 7.154 -2.812 1.00 1.61 N ATOM 206 NH2 ARG B 15 17.666 8.577 -1.492 1.00 2.84 N ATOM 0 H ARG B 15 10.037 5.266 -0.030 1.00 0.22 H new ATOM 0 HA ARG B 15 11.671 6.139 2.122 1.00 0.28 H new ATOM 0 HB2 ARG B 15 12.462 5.411 -0.104 1.00 0.38 H new ATOM 0 HB3 ARG B 15 11.663 6.782 -0.847 1.00 0.38 H new ATOM 0 HG2 ARG B 15 13.148 8.313 0.481 1.00 1.13 H new ATOM 0 HG3 ARG B 15 13.988 6.907 1.105 1.00 1.13 H new ATOM 0 HD2 ARG B 15 14.489 6.205 -1.259 1.00 1.15 H new ATOM 0 HD3 ARG B 15 13.728 7.677 -1.830 1.00 1.15 H new ATOM 0 HE ARG B 15 15.667 8.542 -0.011 1.00 1.70 H new ATOM 0 HH11 ARG B 15 15.577 6.635 -2.991 1.00 1.61 H new ATOM 0 HH12 ARG B 15 17.209 7.107 -3.477 1.00 1.61 H new ATOM 0 HH21 ARG B 15 17.753 9.154 -0.655 1.00 2.84 H new ATOM 0 HH22 ARG B 15 18.436 8.527 -2.160 1.00 2.84 H new ATOM 220 N ASP B 16 9.692 8.332 0.705 1.00 0.24 N ATOM 221 CA ASP B 16 9.051 9.635 0.879 1.00 0.31 C ATOM 222 C ASP B 16 8.154 9.655 2.116 1.00 0.35 C ATOM 223 O ASP B 16 7.632 10.703 2.499 1.00 0.50 O ATOM 224 CB ASP B 16 8.215 9.992 -0.355 1.00 0.36 C ATOM 225 CG ASP B 16 9.041 10.102 -1.618 1.00 1.14 C ATOM 226 OD1 ASP B 16 10.079 10.796 -1.595 1.00 1.16 O ATOM 227 OD2 ASP B 16 8.665 9.490 -2.640 1.00 2.12 O ATOM 0 H ASP B 16 9.295 7.770 -0.048 1.00 0.24 H new ATOM 0 HA ASP B 16 9.844 10.372 1.010 1.00 0.31 H new ATOM 0 HB2 ASP B 16 7.444 9.234 -0.496 1.00 0.36 H new ATOM 0 HB3 ASP B 16 7.703 10.938 -0.179 1.00 0.36 H new ATOM 232 N GLY B 17 7.978 8.495 2.737 1.00 0.30 N ATOM 233 CA GLY B 17 7.130 8.397 3.911 1.00 0.37 C ATOM 234 C GLY B 17 5.675 8.171 3.550 1.00 0.43 C ATOM 235 O GLY B 17 4.779 8.469 4.343 1.00 0.70 O ATOM 0 H GLY B 17 8.409 7.617 2.448 1.00 0.30 H new ATOM 0 HA2 GLY B 17 7.478 7.578 4.541 1.00 0.37 H new ATOM 0 HA3 GLY B 17 7.219 9.311 4.499 1.00 0.37 H new ATOM 239 N GLY B 18 5.447 7.650 2.349 1.00 0.29 N ATOM 240 CA GLY B 18 4.100 7.408 1.870 1.00 0.44 C ATOM 241 C GLY B 18 3.314 6.458 2.749 1.00 0.35 C ATOM 242 O GLY B 18 3.872 5.527 3.336 1.00 0.47 O ATOM 0 H GLY B 18 6.182 7.388 1.692 1.00 0.29 H new ATOM 0 HA2 GLY B 18 3.568 8.357 1.806 1.00 0.44 H new ATOM 0 HA3 GLY B 18 4.148 7.002 0.860 1.00 0.44 H new ATOM 246 N GLU B 19 2.015 6.692 2.820 1.00 0.34 N ATOM 247 CA GLU B 19 1.130 5.906 3.666 1.00 0.38 C ATOM 248 C GLU B 19 0.549 4.714 2.914 1.00 0.31 C ATOM 249 O GLU B 19 0.494 4.706 1.684 1.00 0.36 O ATOM 250 CB GLU B 19 0.006 6.790 4.202 1.00 0.56 C ATOM 251 CG GLU B 19 0.449 7.735 5.308 1.00 0.77 C ATOM 252 CD GLU B 19 0.902 6.997 6.547 1.00 1.52 C ATOM 253 OE1 GLU B 19 0.044 6.666 7.391 1.00 1.89 O ATOM 254 OE2 GLU B 19 2.118 6.745 6.688 1.00 2.31 O ATOM 0 H GLU B 19 1.544 7.429 2.295 1.00 0.34 H new ATOM 0 HA GLU B 19 1.716 5.518 4.499 1.00 0.38 H new ATOM 0 HB2 GLU B 19 -0.408 7.375 3.381 1.00 0.56 H new ATOM 0 HB3 GLU B 19 -0.796 6.155 4.578 1.00 0.56 H new ATOM 0 HG2 GLU B 19 1.263 8.361 4.943 1.00 0.77 H new ATOM 0 HG3 GLU B 19 -0.375 8.401 5.565 1.00 0.77 H new ATOM 261 N LEU B 20 0.116 3.716 3.670 1.00 0.34 N ATOM 262 CA LEU B 20 -0.470 2.509 3.105 1.00 0.30 C ATOM 263 C LEU B 20 -1.981 2.520 3.269 1.00 0.29 C ATOM 264 O LEU B 20 -2.494 2.859 4.336 1.00 0.36 O ATOM 265 CB LEU B 20 0.104 1.266 3.784 1.00 0.34 C ATOM 266 CG LEU B 20 1.476 0.812 3.288 1.00 0.38 C ATOM 267 CD1 LEU B 20 2.061 -0.224 4.235 1.00 0.73 C ATOM 268 CD2 LEU B 20 1.369 0.229 1.883 1.00 0.54 C ATOM 0 H LEU B 20 0.161 3.719 4.689 1.00 0.34 H new ATOM 0 HA LEU B 20 -0.226 2.483 2.043 1.00 0.30 H new ATOM 0 HB2 LEU B 20 0.171 1.458 4.855 1.00 0.34 H new ATOM 0 HB3 LEU B 20 -0.600 0.444 3.651 1.00 0.34 H new ATOM 0 HG LEU B 20 2.136 1.679 3.259 1.00 0.38 H new ATOM 0 HD11 LEU B 20 3.039 -0.539 3.870 1.00 0.73 H new ATOM 0 HD12 LEU B 20 2.167 0.211 5.229 1.00 0.73 H new ATOM 0 HD13 LEU B 20 1.397 -1.087 4.285 1.00 0.73 H new ATOM 0 HD21 LEU B 20 2.355 -0.089 1.545 1.00 0.54 H new ATOM 0 HD22 LEU B 20 0.695 -0.628 1.895 1.00 0.54 H new ATOM 0 HD23 LEU B 20 0.980 0.987 1.203 1.00 0.54 H new ATOM 280 N PHE B 21 -2.688 2.147 2.216 1.00 0.28 N ATOM 281 CA PHE B 21 -4.143 2.106 2.250 1.00 0.32 C ATOM 282 C PHE B 21 -4.630 0.680 2.015 1.00 0.27 C ATOM 283 O PHE B 21 -5.669 0.441 1.398 1.00 0.31 O ATOM 284 CB PHE B 21 -4.709 3.070 1.201 1.00 0.42 C ATOM 285 CG PHE B 21 -4.117 4.450 1.315 1.00 0.57 C ATOM 286 CD1 PHE B 21 -4.608 5.354 2.245 1.00 0.69 C ATOM 287 CD2 PHE B 21 -3.092 4.855 0.472 1.00 0.71 C ATOM 288 CE1 PHE B 21 -4.089 6.629 2.332 1.00 0.86 C ATOM 289 CE2 PHE B 21 -2.567 6.129 0.560 1.00 0.88 C ATOM 290 CZ PHE B 21 -2.982 6.973 1.563 1.00 0.95 C ATOM 0 H PHE B 21 -2.279 1.867 1.325 1.00 0.28 H new ATOM 0 HA PHE B 21 -4.497 2.423 3.231 1.00 0.32 H new ATOM 0 HB2 PHE B 21 -4.514 2.674 0.204 1.00 0.42 H new ATOM 0 HB3 PHE B 21 -5.791 3.131 1.313 1.00 0.42 H new ATOM 0 HD1 PHE B 21 -5.406 5.056 2.909 1.00 0.69 H new ATOM 0 HD2 PHE B 21 -2.700 4.166 -0.261 1.00 0.71 H new ATOM 0 HE1 PHE B 21 -4.539 7.355 2.993 1.00 0.86 H new ATOM 0 HE2 PHE B 21 -1.832 6.462 -0.158 1.00 0.88 H new ATOM 0 HZ PHE B 21 -2.453 7.895 1.752 1.00 0.95 H new ATOM 300 N CYS B 22 -3.859 -0.268 2.524 1.00 0.22 N ATOM 301 CA CYS B 22 -4.154 -1.679 2.357 1.00 0.20 C ATOM 302 C CYS B 22 -3.981 -2.423 3.666 1.00 0.22 C ATOM 303 O CYS B 22 -3.356 -1.919 4.602 1.00 0.28 O ATOM 304 CB CYS B 22 -3.234 -2.302 1.308 1.00 0.25 C ATOM 305 SG CYS B 22 -3.757 -2.036 -0.409 1.00 0.61 S ATOM 0 H CYS B 22 -3.014 -0.080 3.063 1.00 0.22 H new ATOM 0 HA CYS B 22 -5.190 -1.762 2.028 1.00 0.20 H new ATOM 0 HB2 CYS B 22 -2.231 -1.895 1.436 1.00 0.25 H new ATOM 0 HB3 CYS B 22 -3.169 -3.374 1.492 1.00 0.25 H new ATOM 310 N CYS B 23 -4.535 -3.624 3.723 1.00 0.22 N ATOM 311 CA CYS B 23 -4.328 -4.494 4.858 1.00 0.28 C ATOM 312 C CYS B 23 -2.965 -5.164 4.705 1.00 0.25 C ATOM 313 O CYS B 23 -2.408 -5.159 3.602 1.00 0.27 O ATOM 314 CB CYS B 23 -5.450 -5.541 4.951 1.00 0.44 C ATOM 315 SG CYS B 23 -5.354 -6.863 3.717 1.00 0.96 S ATOM 0 H CYS B 23 -5.131 -4.014 2.993 1.00 0.22 H new ATOM 0 HA CYS B 23 -4.350 -3.915 5.781 1.00 0.28 H new ATOM 0 HB2 CYS B 23 -5.430 -5.988 5.945 1.00 0.44 H new ATOM 0 HB3 CYS B 23 -6.410 -5.035 4.848 1.00 0.44 H new ATOM 320 N ASP B 24 -2.430 -5.728 5.779 1.00 0.29 N ATOM 321 CA ASP B 24 -1.081 -6.301 5.747 1.00 0.36 C ATOM 322 C ASP B 24 -0.940 -7.323 4.624 1.00 0.38 C ATOM 323 O ASP B 24 0.057 -7.332 3.897 1.00 0.40 O ATOM 324 CB ASP B 24 -0.722 -6.943 7.090 1.00 0.45 C ATOM 325 CG ASP B 24 -0.470 -5.918 8.177 1.00 0.92 C ATOM 326 OD1 ASP B 24 0.580 -5.243 8.139 1.00 1.15 O ATOM 327 OD2 ASP B 24 -1.327 -5.773 9.075 1.00 1.44 O ATOM 0 H ASP B 24 -2.901 -5.804 6.680 1.00 0.29 H new ATOM 0 HA ASP B 24 -0.386 -5.483 5.557 1.00 0.36 H new ATOM 0 HB2 ASP B 24 -1.531 -7.605 7.400 1.00 0.45 H new ATOM 0 HB3 ASP B 24 0.167 -7.562 6.967 1.00 0.45 H new ATOM 332 N THR B 25 -1.968 -8.146 4.462 1.00 0.42 N ATOM 333 CA THR B 25 -1.975 -9.193 3.455 1.00 0.46 C ATOM 334 C THR B 25 -1.797 -8.620 2.043 1.00 0.35 C ATOM 335 O THR B 25 -0.937 -9.079 1.287 1.00 0.37 O ATOM 336 CB THR B 25 -3.285 -9.993 3.529 1.00 0.59 C ATOM 337 OG1 THR B 25 -3.524 -10.396 4.883 1.00 0.72 O ATOM 338 CG2 THR B 25 -3.232 -11.222 2.635 1.00 0.64 C ATOM 0 H THR B 25 -2.818 -8.105 5.025 1.00 0.42 H new ATOM 0 HA THR B 25 -1.133 -9.853 3.661 1.00 0.46 H new ATOM 0 HB THR B 25 -4.096 -9.353 3.181 1.00 0.59 H new ATOM 0 HG1 THR B 25 -4.360 -10.905 4.930 1.00 0.72 H new ATOM 0 HG21 THR B 25 -4.173 -11.767 2.709 1.00 0.64 H new ATOM 0 HG22 THR B 25 -3.072 -10.914 1.602 1.00 0.64 H new ATOM 0 HG23 THR B 25 -2.413 -11.868 2.952 1.00 0.64 H new ATOM 346 N CYS B 26 -2.582 -7.601 1.700 1.00 0.30 N ATOM 347 CA CYS B 26 -2.510 -7.013 0.363 1.00 0.28 C ATOM 348 C CYS B 26 -1.254 -6.165 0.199 1.00 0.22 C ATOM 349 O CYS B 26 -0.698 -6.085 -0.889 1.00 0.25 O ATOM 350 CB CYS B 26 -3.739 -6.153 0.060 1.00 0.41 C ATOM 351 SG CYS B 26 -5.301 -7.053 0.008 1.00 0.59 S ATOM 0 H CYS B 26 -3.267 -7.169 2.320 1.00 0.30 H new ATOM 0 HA CYS B 26 -2.477 -7.843 -0.343 1.00 0.28 H new ATOM 0 HB2 CYS B 26 -3.812 -5.371 0.815 1.00 0.41 H new ATOM 0 HB3 CYS B 26 -3.590 -5.657 -0.899 1.00 0.41 H new ATOM 356 N SER B 27 -0.804 -5.543 1.283 1.00 0.19 N ATOM 357 CA SER B 27 0.368 -4.675 1.232 1.00 0.20 C ATOM 358 C SER B 27 1.622 -5.472 0.891 1.00 0.24 C ATOM 359 O SER B 27 2.594 -4.932 0.371 1.00 0.33 O ATOM 360 CB SER B 27 0.558 -3.953 2.566 1.00 0.24 C ATOM 361 OG SER B 27 1.690 -3.101 2.532 1.00 1.21 O ATOM 0 H SER B 27 -1.231 -5.623 2.206 1.00 0.19 H new ATOM 0 HA SER B 27 0.203 -3.936 0.448 1.00 0.20 H new ATOM 0 HB2 SER B 27 -0.333 -3.369 2.796 1.00 0.24 H new ATOM 0 HB3 SER B 27 0.675 -4.685 3.365 1.00 0.24 H new ATOM 0 HG SER B 27 2.074 -3.032 3.431 1.00 1.21 H new ATOM 367 N ARG B 28 1.610 -6.759 1.200 1.00 0.23 N ATOM 368 CA ARG B 28 2.734 -7.620 0.874 1.00 0.29 C ATOM 369 C ARG B 28 2.667 -8.088 -0.576 1.00 0.25 C ATOM 370 O ARG B 28 3.671 -8.509 -1.146 1.00 0.32 O ATOM 371 CB ARG B 28 2.778 -8.818 1.826 1.00 0.41 C ATOM 372 CG ARG B 28 3.107 -8.436 3.262 1.00 1.16 C ATOM 373 CD ARG B 28 3.075 -9.642 4.186 1.00 1.29 C ATOM 374 NE ARG B 28 4.108 -10.623 3.855 1.00 1.92 N ATOM 375 CZ ARG B 28 4.277 -11.772 4.507 1.00 2.37 C ATOM 376 NH1 ARG B 28 3.462 -12.098 5.505 1.00 2.25 N ATOM 377 NH2 ARG B 28 5.258 -12.597 4.155 1.00 3.35 N ATOM 0 H ARG B 28 0.838 -7.228 1.674 1.00 0.23 H new ATOM 0 HA ARG B 28 3.651 -7.043 0.995 1.00 0.29 H new ATOM 0 HB2 ARG B 28 1.814 -9.326 1.805 1.00 0.41 H new ATOM 0 HB3 ARG B 28 3.521 -9.530 1.468 1.00 0.41 H new ATOM 0 HG2 ARG B 28 4.094 -7.975 3.299 1.00 1.16 H new ATOM 0 HG3 ARG B 28 2.394 -7.690 3.613 1.00 1.16 H new ATOM 0 HD2 ARG B 28 3.208 -9.311 5.216 1.00 1.29 H new ATOM 0 HD3 ARG B 28 2.095 -10.116 4.127 1.00 1.29 H new ATOM 0 HE ARG B 28 4.736 -10.415 3.079 1.00 1.92 H new ATOM 0 HH11 ARG B 28 2.706 -11.468 5.773 1.00 2.25 H new ATOM 0 HH12 ARG B 28 3.593 -12.978 6.003 1.00 2.25 H new ATOM 0 HH21 ARG B 28 5.881 -12.350 3.386 1.00 3.35 H new ATOM 0 HH22 ARG B 28 5.388 -13.477 4.654 1.00 3.35 H new ATOM 391 N VAL B 29 1.482 -8.008 -1.171 1.00 0.21 N ATOM 392 CA VAL B 29 1.288 -8.471 -2.539 1.00 0.22 C ATOM 393 C VAL B 29 1.297 -7.305 -3.532 1.00 0.20 C ATOM 394 O VAL B 29 2.005 -7.341 -4.537 1.00 0.24 O ATOM 395 CB VAL B 29 -0.029 -9.261 -2.689 1.00 0.26 C ATOM 396 CG1 VAL B 29 -0.138 -9.868 -4.078 1.00 0.30 C ATOM 397 CG2 VAL B 29 -0.134 -10.346 -1.630 1.00 0.30 C ATOM 0 H VAL B 29 0.645 -7.628 -0.729 1.00 0.21 H new ATOM 0 HA VAL B 29 2.123 -9.134 -2.765 1.00 0.22 H new ATOM 0 HB VAL B 29 -0.855 -8.564 -2.550 1.00 0.26 H new ATOM 0 HG11 VAL B 29 -1.074 -10.420 -4.161 1.00 0.30 H new ATOM 0 HG12 VAL B 29 -0.117 -9.074 -4.825 1.00 0.30 H new ATOM 0 HG13 VAL B 29 0.699 -10.546 -4.246 1.00 0.30 H new ATOM 0 HG21 VAL B 29 -1.071 -10.889 -1.757 1.00 0.30 H new ATOM 0 HG22 VAL B 29 0.703 -11.037 -1.733 1.00 0.30 H new ATOM 0 HG23 VAL B 29 -0.109 -9.891 -0.640 1.00 0.30 H new ATOM 407 N PHE B 30 0.536 -6.260 -3.232 1.00 0.18 N ATOM 408 CA PHE B 30 0.400 -5.127 -4.142 1.00 0.21 C ATOM 409 C PHE B 30 0.928 -3.863 -3.478 1.00 0.18 C ATOM 410 O PHE B 30 0.319 -2.800 -3.587 1.00 0.21 O ATOM 411 CB PHE B 30 -1.066 -4.907 -4.544 1.00 0.25 C ATOM 412 CG PHE B 30 -1.774 -6.137 -5.054 1.00 0.33 C ATOM 413 CD1 PHE B 30 -1.431 -6.709 -6.271 1.00 0.42 C ATOM 414 CD2 PHE B 30 -2.797 -6.711 -4.316 1.00 0.37 C ATOM 415 CE1 PHE B 30 -2.092 -7.830 -6.735 1.00 0.50 C ATOM 416 CE2 PHE B 30 -3.461 -7.832 -4.775 1.00 0.46 C ATOM 417 CZ PHE B 30 -3.109 -8.393 -5.986 1.00 0.53 C ATOM 0 H PHE B 30 0.003 -6.172 -2.367 1.00 0.18 H new ATOM 0 HA PHE B 30 0.978 -5.349 -5.039 1.00 0.21 H new ATOM 0 HB2 PHE B 30 -1.611 -4.523 -3.682 1.00 0.25 H new ATOM 0 HB3 PHE B 30 -1.105 -4.137 -5.314 1.00 0.25 H new ATOM 0 HD1 PHE B 30 -0.639 -6.273 -6.862 1.00 0.42 H new ATOM 0 HD2 PHE B 30 -3.079 -6.276 -3.369 1.00 0.37 H new ATOM 0 HE1 PHE B 30 -1.814 -8.267 -7.683 1.00 0.50 H new ATOM 0 HE2 PHE B 30 -4.255 -8.269 -4.187 1.00 0.46 H new ATOM 0 HZ PHE B 30 -3.626 -9.269 -6.348 1.00 0.53 H new ATOM 427 N HIS B 31 2.064 -3.995 -2.800 1.00 0.18 N ATOM 428 CA HIS B 31 2.646 -2.906 -2.012 1.00 0.19 C ATOM 429 C HIS B 31 2.675 -1.592 -2.787 1.00 0.22 C ATOM 430 O HIS B 31 2.218 -0.569 -2.292 1.00 0.25 O ATOM 431 CB HIS B 31 4.064 -3.291 -1.575 1.00 0.23 C ATOM 432 CG HIS B 31 4.707 -2.323 -0.622 1.00 0.25 C ATOM 433 ND1 HIS B 31 4.217 -2.035 0.633 1.00 0.27 N ATOM 434 CD2 HIS B 31 5.840 -1.589 -0.758 1.00 0.29 C ATOM 435 CE1 HIS B 31 5.052 -1.148 1.208 1.00 0.31 C ATOM 436 NE2 HIS B 31 6.054 -0.844 0.402 1.00 0.32 N ATOM 0 H HIS B 31 2.609 -4.857 -2.779 1.00 0.18 H new ATOM 0 HA HIS B 31 2.016 -2.752 -1.136 1.00 0.19 H new ATOM 0 HB2 HIS B 31 4.032 -4.275 -1.107 1.00 0.23 H new ATOM 0 HB3 HIS B 31 4.692 -3.380 -2.461 1.00 0.23 H new ATOM 0 HD1 HIS B 31 3.372 -2.424 1.052 1.00 0.27 H new ATOM 0 HD2 HIS B 31 6.478 -1.582 -1.630 1.00 0.29 H new ATOM 0 HE1 HIS B 31 4.920 -0.739 2.199 1.00 0.31 H new ATOM 444 N GLU B 32 3.148 -1.646 -4.018 1.00 0.27 N ATOM 445 CA GLU B 32 3.367 -0.443 -4.813 1.00 0.34 C ATOM 446 C GLU B 32 2.051 0.260 -5.136 1.00 0.35 C ATOM 447 O GLU B 32 1.952 1.484 -5.049 1.00 0.41 O ATOM 448 CB GLU B 32 4.102 -0.800 -6.101 1.00 0.42 C ATOM 449 CG GLU B 32 5.490 -1.373 -5.866 1.00 0.77 C ATOM 450 CD GLU B 32 6.079 -1.984 -7.114 1.00 1.41 C ATOM 451 OE1 GLU B 32 5.712 -3.129 -7.458 1.00 2.31 O ATOM 452 OE2 GLU B 32 6.914 -1.318 -7.762 1.00 1.50 O ATOM 0 H GLU B 32 3.391 -2.514 -4.495 1.00 0.27 H new ATOM 0 HA GLU B 32 3.976 0.244 -4.226 1.00 0.34 H new ATOM 0 HB2 GLU B 32 3.509 -1.523 -6.660 1.00 0.42 H new ATOM 0 HB3 GLU B 32 4.186 0.092 -6.722 1.00 0.42 H new ATOM 0 HG2 GLU B 32 6.150 -0.584 -5.505 1.00 0.77 H new ATOM 0 HG3 GLU B 32 5.440 -2.130 -5.083 1.00 0.77 H new ATOM 459 N ASP B 33 1.039 -0.519 -5.495 1.00 0.32 N ATOM 460 CA ASP B 33 -0.271 0.038 -5.832 1.00 0.36 C ATOM 461 C ASP B 33 -1.029 0.435 -4.574 1.00 0.33 C ATOM 462 O ASP B 33 -1.907 1.295 -4.610 1.00 0.39 O ATOM 463 CB ASP B 33 -1.109 -0.956 -6.642 1.00 0.38 C ATOM 464 CG ASP B 33 -0.638 -1.096 -8.074 1.00 1.02 C ATOM 465 OD1 ASP B 33 -0.970 -0.227 -8.901 1.00 1.80 O ATOM 466 OD2 ASP B 33 0.061 -2.082 -8.381 1.00 1.51 O ATOM 0 H ASP B 33 1.096 -1.535 -5.561 1.00 0.32 H new ATOM 0 HA ASP B 33 -0.098 0.925 -6.442 1.00 0.36 H new ATOM 0 HB2 ASP B 33 -1.075 -1.932 -6.157 1.00 0.38 H new ATOM 0 HB3 ASP B 33 -2.150 -0.634 -6.637 1.00 0.38 H new ATOM 471 N CYS B 34 -0.677 -0.195 -3.461 1.00 0.27 N ATOM 472 CA CYS B 34 -1.324 0.064 -2.180 1.00 0.30 C ATOM 473 C CYS B 34 -0.895 1.401 -1.582 1.00 0.44 C ATOM 474 O CYS B 34 -1.373 1.800 -0.517 1.00 0.65 O ATOM 475 CB CYS B 34 -1.029 -1.077 -1.207 1.00 0.33 C ATOM 476 SG CYS B 34 -2.095 -2.530 -1.455 1.00 1.14 S ATOM 0 H CYS B 34 0.062 -0.897 -3.420 1.00 0.27 H new ATOM 0 HA CYS B 34 -2.398 0.120 -2.356 1.00 0.30 H new ATOM 0 HB2 CYS B 34 0.013 -1.377 -1.316 1.00 0.33 H new ATOM 0 HB3 CYS B 34 -1.152 -0.715 -0.186 1.00 0.33 H new ATOM 481 N HIS B 35 0.012 2.084 -2.264 1.00 0.39 N ATOM 482 CA HIS B 35 0.414 3.426 -1.869 1.00 0.50 C ATOM 483 C HIS B 35 -0.387 4.472 -2.632 1.00 0.65 C ATOM 484 O HIS B 35 -0.244 5.674 -2.405 1.00 0.78 O ATOM 485 CB HIS B 35 1.912 3.620 -2.097 1.00 0.43 C ATOM 486 CG HIS B 35 2.735 2.970 -1.031 1.00 0.37 C ATOM 487 ND1 HIS B 35 3.085 3.585 0.149 1.00 0.37 N ATOM 488 CD2 HIS B 35 3.181 1.698 -0.937 1.00 0.33 C ATOM 489 CE1 HIS B 35 3.719 2.681 0.908 1.00 0.35 C ATOM 490 NE2 HIS B 35 3.799 1.511 0.292 1.00 0.32 N ATOM 0 H HIS B 35 0.485 1.730 -3.096 1.00 0.39 H new ATOM 0 HA HIS B 35 0.208 3.551 -0.806 1.00 0.50 H new ATOM 0 HB2 HIS B 35 2.186 3.207 -3.068 1.00 0.43 H new ATOM 0 HB3 HIS B 35 2.138 4.686 -2.129 1.00 0.43 H new ATOM 0 HD1 HIS B 35 2.896 4.555 0.401 1.00 0.37 H new ATOM 0 HD2 HIS B 35 3.073 0.942 -1.701 1.00 0.33 H new ATOM 0 HE1 HIS B 35 4.113 2.880 1.893 1.00 0.35 H new ATOM 498 N ILE B 36 -1.238 3.998 -3.531 1.00 0.84 N ATOM 499 CA ILE B 36 -2.087 4.866 -4.330 1.00 1.05 C ATOM 500 C ILE B 36 -3.550 4.659 -3.942 1.00 1.43 C ATOM 501 O ILE B 36 -3.985 3.523 -3.763 1.00 1.74 O ATOM 502 CB ILE B 36 -1.910 4.565 -5.838 1.00 1.38 C ATOM 503 CG1 ILE B 36 -0.430 4.640 -6.227 1.00 1.29 C ATOM 504 CG2 ILE B 36 -2.733 5.528 -6.686 1.00 1.85 C ATOM 505 CD1 ILE B 36 -0.167 4.320 -7.684 1.00 1.59 C ATOM 0 H ILE B 36 -1.358 3.004 -3.726 1.00 0.84 H new ATOM 0 HA ILE B 36 -1.798 5.900 -4.140 1.00 1.05 H new ATOM 0 HB ILE B 36 -2.270 3.554 -6.028 1.00 1.38 H new ATOM 0 HG12 ILE B 36 -0.057 5.641 -6.011 1.00 1.29 H new ATOM 0 HG13 ILE B 36 0.136 3.947 -5.604 1.00 1.29 H new ATOM 0 HG21 ILE B 36 -2.591 5.296 -7.741 1.00 1.85 H new ATOM 0 HG22 ILE B 36 -3.788 5.427 -6.431 1.00 1.85 H new ATOM 0 HG23 ILE B 36 -2.409 6.551 -6.493 1.00 1.85 H new ATOM 0 HD11 ILE B 36 0.902 4.393 -7.885 1.00 1.59 H new ATOM 0 HD12 ILE B 36 -0.509 3.308 -7.902 1.00 1.59 H new ATOM 0 HD13 ILE B 36 -0.704 5.028 -8.315 1.00 1.59 H new ATOM 517 N PRO B 37 -4.334 5.740 -3.787 1.00 1.52 N ATOM 518 CA PRO B 37 -3.877 7.123 -3.928 1.00 1.26 C ATOM 519 C PRO B 37 -3.307 7.667 -2.620 1.00 1.31 C ATOM 520 O PRO B 37 -3.892 7.461 -1.558 1.00 1.67 O ATOM 521 CB PRO B 37 -5.166 7.886 -4.298 1.00 1.57 C ATOM 522 CG PRO B 37 -6.279 6.880 -4.248 1.00 1.96 C ATOM 523 CD PRO B 37 -5.759 5.700 -3.476 1.00 2.02 C ATOM 0 HA PRO B 37 -3.078 7.220 -4.663 1.00 1.26 H new ATOM 0 HB2 PRO B 37 -5.348 8.703 -3.600 1.00 1.57 H new ATOM 0 HB3 PRO B 37 -5.085 8.328 -5.291 1.00 1.57 H new ATOM 0 HG2 PRO B 37 -7.160 7.301 -3.764 1.00 1.96 H new ATOM 0 HG3 PRO B 37 -6.578 6.584 -5.253 1.00 1.96 H new ATOM 0 HD2 PRO B 37 -5.946 5.797 -2.407 1.00 2.02 H new ATOM 0 HD3 PRO B 37 -6.221 4.766 -3.797 1.00 2.02 H new ATOM 531 N PRO B 38 -2.160 8.372 -2.689 1.00 1.27 N ATOM 532 CA PRO B 38 -1.495 8.947 -1.506 1.00 1.71 C ATOM 533 C PRO B 38 -2.420 9.845 -0.683 1.00 1.99 C ATOM 534 O PRO B 38 -3.423 10.355 -1.188 1.00 1.85 O ATOM 535 CB PRO B 38 -0.351 9.771 -2.102 1.00 1.88 C ATOM 536 CG PRO B 38 -0.081 9.144 -3.427 1.00 1.65 C ATOM 537 CD PRO B 38 -1.416 8.660 -3.930 1.00 1.19 C ATOM 0 HA PRO B 38 -1.169 8.170 -0.815 1.00 1.71 H new ATOM 0 HB2 PRO B 38 -0.632 10.819 -2.210 1.00 1.88 H new ATOM 0 HB3 PRO B 38 0.532 9.742 -1.463 1.00 1.88 H new ATOM 0 HG2 PRO B 38 0.360 9.863 -4.117 1.00 1.65 H new ATOM 0 HG3 PRO B 38 0.624 8.318 -3.333 1.00 1.65 H new ATOM 0 HD2 PRO B 38 -1.917 9.417 -4.534 1.00 1.19 H new ATOM 0 HD3 PRO B 38 -1.313 7.772 -4.553 1.00 1.19 H new ATOM 545 N VAL B 39 -2.078 10.034 0.585 1.00 2.53 N ATOM 546 CA VAL B 39 -2.915 10.807 1.489 1.00 2.92 C ATOM 547 C VAL B 39 -2.750 12.313 1.275 1.00 2.94 C ATOM 548 O VAL B 39 -1.816 12.939 1.775 1.00 3.39 O ATOM 549 CB VAL B 39 -2.660 10.444 2.975 1.00 3.68 C ATOM 550 CG1 VAL B 39 -1.182 10.513 3.335 1.00 4.52 C ATOM 551 CG2 VAL B 39 -3.472 11.342 3.896 1.00 3.96 C ATOM 0 H VAL B 39 -1.228 9.663 1.009 1.00 2.53 H new ATOM 0 HA VAL B 39 -3.945 10.541 1.250 1.00 2.92 H new ATOM 0 HB VAL B 39 -2.983 9.412 3.113 1.00 3.68 H new ATOM 0 HG11 VAL B 39 -1.051 10.251 4.385 1.00 4.52 H new ATOM 0 HG12 VAL B 39 -0.623 9.813 2.714 1.00 4.52 H new ATOM 0 HG13 VAL B 39 -0.813 11.524 3.164 1.00 4.52 H new ATOM 0 HG21 VAL B 39 -3.278 11.070 4.933 1.00 3.96 H new ATOM 0 HG22 VAL B 39 -3.187 12.382 3.734 1.00 3.96 H new ATOM 0 HG23 VAL B 39 -4.533 11.219 3.681 1.00 3.96 H new ATOM 561 N GLU B 40 -3.662 12.885 0.510 1.00 2.65 N ATOM 562 CA GLU B 40 -3.727 14.331 0.358 1.00 2.74 C ATOM 563 C GLU B 40 -4.792 14.899 1.285 1.00 3.10 C ATOM 564 O GLU B 40 -4.777 16.082 1.625 1.00 3.45 O ATOM 565 CB GLU B 40 -4.024 14.734 -1.093 1.00 2.44 C ATOM 566 CG GLU B 40 -2.793 14.863 -1.983 1.00 2.64 C ATOM 567 CD GLU B 40 -2.058 13.559 -2.199 1.00 2.87 C ATOM 568 OE1 GLU B 40 -2.475 12.771 -3.079 1.00 3.47 O ATOM 569 OE2 GLU B 40 -1.081 13.301 -1.465 1.00 2.98 O ATOM 0 H GLU B 40 -4.369 12.372 -0.017 1.00 2.65 H new ATOM 0 HA GLU B 40 -2.753 14.742 0.624 1.00 2.74 H new ATOM 0 HB2 GLU B 40 -4.696 13.996 -1.530 1.00 2.44 H new ATOM 0 HB3 GLU B 40 -4.555 15.686 -1.090 1.00 2.44 H new ATOM 0 HG2 GLU B 40 -3.096 15.263 -2.951 1.00 2.64 H new ATOM 0 HG3 GLU B 40 -2.109 15.586 -1.539 1.00 2.64 H new ATOM 576 N ALA B 41 -5.708 14.039 1.699 1.00 3.25 N ATOM 577 CA ALA B 41 -6.785 14.435 2.588 1.00 3.66 C ATOM 578 C ALA B 41 -6.817 13.565 3.840 1.00 3.50 C ATOM 579 O ALA B 41 -6.505 14.033 4.935 1.00 3.77 O ATOM 580 CB ALA B 41 -8.121 14.378 1.862 1.00 4.09 C ATOM 0 H ALA B 41 -5.726 13.055 1.431 1.00 3.25 H new ATOM 0 HA ALA B 41 -6.602 15.463 2.901 1.00 3.66 H new ATOM 0 HB1 ALA B 41 -8.918 14.678 2.542 1.00 4.09 H new ATOM 0 HB2 ALA B 41 -8.100 15.054 1.007 1.00 4.09 H new ATOM 0 HB3 ALA B 41 -8.304 13.361 1.515 1.00 4.09 H new ATOM 586 N GLU B 42 -7.177 12.298 3.676 1.00 3.29 N ATOM 587 CA GLU B 42 -7.327 11.392 4.812 1.00 3.23 C ATOM 588 C GLU B 42 -6.585 10.081 4.580 1.00 2.80 C ATOM 589 O GLU B 42 -6.426 9.638 3.441 1.00 3.07 O ATOM 590 CB GLU B 42 -8.806 11.097 5.072 1.00 3.77 C ATOM 591 CG GLU B 42 -9.617 12.320 5.460 1.00 4.31 C ATOM 592 CD GLU B 42 -11.068 11.988 5.732 1.00 4.93 C ATOM 593 OE1 GLU B 42 -11.879 12.015 4.779 1.00 5.32 O ATOM 594 OE2 GLU B 42 -11.408 11.703 6.899 1.00 5.23 O ATOM 0 H GLU B 42 -7.371 11.873 2.769 1.00 3.29 H new ATOM 0 HA GLU B 42 -6.896 11.887 5.682 1.00 3.23 H new ATOM 0 HB2 GLU B 42 -9.241 10.654 4.176 1.00 3.77 H new ATOM 0 HB3 GLU B 42 -8.884 10.354 5.866 1.00 3.77 H new ATOM 0 HG2 GLU B 42 -9.179 12.776 6.348 1.00 4.31 H new ATOM 0 HG3 GLU B 42 -9.560 13.059 4.661 1.00 4.31 H new ATOM 601 N ARG B 43 -6.128 9.470 5.666 1.00 2.49 N ATOM 602 CA ARG B 43 -5.458 8.183 5.599 1.00 2.34 C ATOM 603 C ARG B 43 -6.140 7.186 6.529 1.00 2.04 C ATOM 604 O ARG B 43 -6.273 7.429 7.730 1.00 2.30 O ATOM 605 CB ARG B 43 -3.971 8.319 5.957 1.00 2.80 C ATOM 606 CG ARG B 43 -3.711 8.936 7.325 1.00 3.35 C ATOM 607 CD ARG B 43 -2.226 8.964 7.662 1.00 4.31 C ATOM 608 NE ARG B 43 -1.978 9.589 8.962 1.00 4.98 N ATOM 609 CZ ARG B 43 -0.858 9.444 9.675 1.00 5.90 C ATOM 610 NH1 ARG B 43 0.124 8.659 9.248 1.00 6.19 N ATOM 611 NH2 ARG B 43 -0.726 10.079 10.830 1.00 6.74 N ATOM 0 H ARG B 43 -6.211 9.851 6.609 1.00 2.49 H new ATOM 0 HA ARG B 43 -5.527 7.814 4.576 1.00 2.34 H new ATOM 0 HB2 ARG B 43 -3.509 7.332 5.922 1.00 2.80 H new ATOM 0 HB3 ARG B 43 -3.480 8.928 5.197 1.00 2.80 H new ATOM 0 HG2 ARG B 43 -4.107 9.951 7.347 1.00 3.35 H new ATOM 0 HG3 ARG B 43 -4.246 8.369 8.087 1.00 3.35 H new ATOM 0 HD2 ARG B 43 -1.835 7.947 7.667 1.00 4.31 H new ATOM 0 HD3 ARG B 43 -1.687 9.509 6.887 1.00 4.31 H new ATOM 0 HE ARG B 43 -2.714 10.178 9.352 1.00 4.98 H new ATOM 0 HH11 ARG B 43 0.029 8.157 8.365 1.00 6.19 H new ATOM 0 HH12 ARG B 43 0.974 8.558 9.803 1.00 6.19 H new ATOM 0 HH21 ARG B 43 -1.478 10.677 11.172 1.00 6.74 H new ATOM 0 HH22 ARG B 43 0.128 9.970 11.377 1.00 6.74 H new ATOM 625 N THR B 44 -6.590 6.075 5.971 1.00 1.74 N ATOM 626 CA THR B 44 -7.252 5.049 6.758 1.00 1.49 C ATOM 627 C THR B 44 -6.555 3.696 6.603 1.00 1.26 C ATOM 628 O THR B 44 -6.996 2.849 5.826 1.00 1.13 O ATOM 629 CB THR B 44 -8.735 4.917 6.354 1.00 1.47 C ATOM 630 OG1 THR B 44 -8.841 4.676 4.944 1.00 1.56 O ATOM 631 CG2 THR B 44 -9.508 6.180 6.707 1.00 1.71 C ATOM 0 H THR B 44 -6.509 5.861 4.977 1.00 1.74 H new ATOM 0 HA THR B 44 -7.194 5.353 7.803 1.00 1.49 H new ATOM 0 HB THR B 44 -9.161 4.078 6.904 1.00 1.47 H new ATOM 0 HG1 THR B 44 -8.251 3.935 4.694 1.00 1.56 H new ATOM 0 HG21 THR B 44 -10.551 6.063 6.412 1.00 1.71 H new ATOM 0 HG22 THR B 44 -9.452 6.353 7.782 1.00 1.71 H new ATOM 0 HG23 THR B 44 -9.076 7.030 6.180 1.00 1.71 H new ATOM 639 N PRO B 45 -5.457 3.470 7.345 1.00 1.32 N ATOM 640 CA PRO B 45 -4.686 2.219 7.266 1.00 1.21 C ATOM 641 C PRO B 45 -5.455 1.017 7.812 1.00 1.05 C ATOM 642 O PRO B 45 -5.048 -0.129 7.629 1.00 1.03 O ATOM 643 CB PRO B 45 -3.445 2.494 8.130 1.00 1.51 C ATOM 644 CG PRO B 45 -3.427 3.972 8.338 1.00 1.74 C ATOM 645 CD PRO B 45 -4.864 4.411 8.301 1.00 1.61 C ATOM 0 HA PRO B 45 -4.453 1.962 6.233 1.00 1.21 H new ATOM 0 HB2 PRO B 45 -3.503 1.964 9.081 1.00 1.51 H new ATOM 0 HB3 PRO B 45 -2.536 2.156 7.632 1.00 1.51 H new ATOM 0 HG2 PRO B 45 -2.965 4.227 9.292 1.00 1.74 H new ATOM 0 HG3 PRO B 45 -2.847 4.469 7.560 1.00 1.74 H new ATOM 0 HD2 PRO B 45 -5.335 4.344 9.282 1.00 1.61 H new ATOM 0 HD3 PRO B 45 -4.965 5.444 7.969 1.00 1.61 H new ATOM 653 N TRP B 46 -6.569 1.288 8.484 1.00 1.03 N ATOM 654 CA TRP B 46 -7.419 0.230 9.022 1.00 1.02 C ATOM 655 C TRP B 46 -8.471 -0.195 8.000 1.00 0.92 C ATOM 656 O TRP B 46 -9.321 -1.041 8.282 1.00 1.16 O ATOM 657 CB TRP B 46 -8.098 0.693 10.321 1.00 1.17 C ATOM 658 CG TRP B 46 -8.877 1.969 10.169 1.00 1.26 C ATOM 659 CD1 TRP B 46 -10.187 2.094 9.801 1.00 1.50 C ATOM 660 CD2 TRP B 46 -8.392 3.300 10.377 1.00 1.48 C ATOM 661 NE1 TRP B 46 -10.541 3.419 9.766 1.00 1.88 N ATOM 662 CE2 TRP B 46 -9.459 4.179 10.117 1.00 1.82 C ATOM 663 CE3 TRP B 46 -7.157 3.836 10.761 1.00 1.64 C ATOM 664 CZ2 TRP B 46 -9.329 5.559 10.226 1.00 2.19 C ATOM 665 CZ3 TRP B 46 -7.031 5.208 10.868 1.00 1.96 C ATOM 666 CH2 TRP B 46 -8.111 6.055 10.601 1.00 2.19 C ATOM 0 H TRP B 46 -6.905 2.233 8.670 1.00 1.03 H new ATOM 0 HA TRP B 46 -6.788 -0.630 9.244 1.00 1.02 H new ATOM 0 HB2 TRP B 46 -8.768 -0.092 10.671 1.00 1.17 H new ATOM 0 HB3 TRP B 46 -7.338 0.830 11.090 1.00 1.17 H new ATOM 0 HD1 TRP B 46 -10.847 1.271 9.571 1.00 1.50 H new ATOM 0 HE1 TRP B 46 -11.462 3.779 9.518 1.00 1.88 H new ATOM 0 HE3 TRP B 46 -6.318 3.189 10.970 1.00 1.64 H new ATOM 0 HZ2 TRP B 46 -10.161 6.216 10.022 1.00 2.19 H new ATOM 0 HZ3 TRP B 46 -6.083 5.633 11.163 1.00 1.96 H new ATOM 0 HH2 TRP B 46 -7.981 7.123 10.693 1.00 2.19 H new ATOM 677 N ASN B 47 -8.402 0.387 6.812 1.00 0.78 N ATOM 678 CA ASN B 47 -9.346 0.075 5.749 1.00 0.85 C ATOM 679 C ASN B 47 -8.587 -0.291 4.483 1.00 0.71 C ATOM 680 O ASN B 47 -7.752 0.479 4.010 1.00 0.73 O ATOM 681 CB ASN B 47 -10.274 1.265 5.470 1.00 1.10 C ATOM 682 CG ASN B 47 -11.352 0.930 4.451 1.00 1.54 C ATOM 683 OD1 ASN B 47 -11.818 -0.209 4.372 1.00 1.79 O ATOM 684 ND2 ASN B 47 -11.752 1.916 3.661 1.00 2.31 N ATOM 0 H ASN B 47 -7.699 1.081 6.559 1.00 0.78 H new ATOM 0 HA ASN B 47 -9.958 -0.769 6.069 1.00 0.85 H new ATOM 0 HB2 ASN B 47 -10.743 1.583 6.401 1.00 1.10 H new ATOM 0 HB3 ASN B 47 -9.683 2.106 5.107 1.00 1.10 H new ATOM 0 HD21 ASN B 47 -12.470 1.746 2.957 1.00 2.31 H new ATOM 0 HD22 ASN B 47 -11.342 2.845 3.757 1.00 2.31 H new ATOM 691 N CYS B 48 -8.861 -1.464 3.940 1.00 0.60 N ATOM 692 CA CYS B 48 -8.155 -1.922 2.762 1.00 0.48 C ATOM 693 C CYS B 48 -8.980 -1.658 1.505 1.00 0.49 C ATOM 694 O CYS B 48 -10.102 -2.151 1.374 1.00 0.54 O ATOM 695 CB CYS B 48 -7.849 -3.419 2.895 1.00 0.43 C ATOM 696 SG CYS B 48 -6.783 -4.073 1.593 1.00 0.35 S ATOM 0 H CYS B 48 -9.564 -2.112 4.295 1.00 0.60 H new ATOM 0 HA CYS B 48 -7.218 -1.372 2.675 1.00 0.48 H new ATOM 0 HB2 CYS B 48 -7.376 -3.598 3.861 1.00 0.43 H new ATOM 0 HB3 CYS B 48 -8.788 -3.972 2.893 1.00 0.43 H new ATOM 701 N ILE B 49 -8.408 -0.904 0.570 1.00 0.48 N ATOM 702 CA ILE B 49 -9.094 -0.594 -0.682 1.00 0.53 C ATOM 703 C ILE B 49 -9.026 -1.769 -1.653 1.00 0.46 C ATOM 704 O ILE B 49 -9.891 -1.927 -2.513 1.00 0.51 O ATOM 705 CB ILE B 49 -8.531 0.676 -1.373 1.00 0.63 C ATOM 706 CG1 ILE B 49 -7.006 0.607 -1.509 1.00 0.55 C ATOM 707 CG2 ILE B 49 -8.940 1.930 -0.610 1.00 0.78 C ATOM 708 CD1 ILE B 49 -6.419 1.708 -2.369 1.00 0.68 C ATOM 0 H ILE B 49 -7.476 -0.498 0.654 1.00 0.48 H new ATOM 0 HA ILE B 49 -10.133 -0.400 -0.416 1.00 0.53 H new ATOM 0 HB ILE B 49 -8.956 0.723 -2.375 1.00 0.63 H new ATOM 0 HG12 ILE B 49 -6.559 0.657 -0.516 1.00 0.55 H new ATOM 0 HG13 ILE B 49 -6.732 -0.359 -1.934 1.00 0.55 H new ATOM 0 HG21 ILE B 49 -8.535 2.809 -1.111 1.00 0.78 H new ATOM 0 HG22 ILE B 49 -10.027 1.999 -0.579 1.00 0.78 H new ATOM 0 HG23 ILE B 49 -8.551 1.880 0.407 1.00 0.78 H new ATOM 0 HD11 ILE B 49 -5.336 1.593 -2.418 1.00 0.68 H new ATOM 0 HD12 ILE B 49 -6.837 1.646 -3.374 1.00 0.68 H new ATOM 0 HD13 ILE B 49 -6.661 2.678 -1.934 1.00 0.68 H new ATOM 720 N PHE B 50 -8.004 -2.606 -1.499 1.00 0.40 N ATOM 721 CA PHE B 50 -7.836 -3.760 -2.375 1.00 0.44 C ATOM 722 C PHE B 50 -8.765 -4.892 -1.970 1.00 0.49 C ATOM 723 O PHE B 50 -9.218 -5.658 -2.807 1.00 0.65 O ATOM 724 CB PHE B 50 -6.380 -4.229 -2.435 1.00 0.48 C ATOM 725 CG PHE B 50 -5.622 -3.576 -3.553 1.00 0.42 C ATOM 726 CD1 PHE B 50 -5.141 -2.286 -3.420 1.00 0.55 C ATOM 727 CD2 PHE B 50 -5.418 -4.244 -4.748 1.00 0.49 C ATOM 728 CE1 PHE B 50 -4.462 -1.675 -4.454 1.00 0.69 C ATOM 729 CE2 PHE B 50 -4.742 -3.640 -5.789 1.00 0.59 C ATOM 730 CZ PHE B 50 -4.264 -2.353 -5.643 1.00 0.67 C ATOM 0 H PHE B 50 -7.285 -2.508 -0.782 1.00 0.40 H new ATOM 0 HA PHE B 50 -8.109 -3.444 -3.382 1.00 0.44 H new ATOM 0 HB2 PHE B 50 -5.889 -4.008 -1.487 1.00 0.48 H new ATOM 0 HB3 PHE B 50 -6.353 -5.311 -2.563 1.00 0.48 H new ATOM 0 HD1 PHE B 50 -5.299 -1.751 -2.495 1.00 0.55 H new ATOM 0 HD2 PHE B 50 -5.792 -5.250 -4.867 1.00 0.49 H new ATOM 0 HE1 PHE B 50 -4.086 -0.670 -4.335 1.00 0.69 H new ATOM 0 HE2 PHE B 50 -4.587 -4.173 -6.716 1.00 0.59 H new ATOM 0 HZ PHE B 50 -3.736 -1.877 -6.456 1.00 0.67 H new ATOM 740 N CYS B 51 -9.053 -5.000 -0.681 1.00 0.43 N ATOM 741 CA CYS B 51 -10.007 -6.000 -0.222 1.00 0.54 C ATOM 742 C CYS B 51 -11.428 -5.608 -0.620 1.00 0.72 C ATOM 743 O CYS B 51 -12.244 -6.466 -0.955 1.00 0.99 O ATOM 744 CB CYS B 51 -9.910 -6.217 1.291 1.00 0.44 C ATOM 745 SG CYS B 51 -8.614 -7.376 1.792 1.00 0.48 S ATOM 0 H CYS B 51 -8.649 -4.420 0.054 1.00 0.43 H new ATOM 0 HA CYS B 51 -9.757 -6.944 -0.707 1.00 0.54 H new ATOM 0 HB2 CYS B 51 -9.729 -5.257 1.774 1.00 0.44 H new ATOM 0 HB3 CYS B 51 -10.870 -6.582 1.657 1.00 0.44 H new ATOM 750 N ARG B 52 -11.723 -4.309 -0.608 1.00 0.70 N ATOM 751 CA ARG B 52 -13.042 -3.825 -1.009 1.00 0.95 C ATOM 752 C ARG B 52 -13.228 -3.826 -2.528 1.00 1.06 C ATOM 753 O ARG B 52 -14.153 -3.198 -3.039 1.00 1.24 O ATOM 754 CB ARG B 52 -13.298 -2.414 -0.464 1.00 1.08 C ATOM 755 CG ARG B 52 -13.538 -2.347 1.041 1.00 1.39 C ATOM 756 CD ARG B 52 -14.823 -3.061 1.458 1.00 1.65 C ATOM 757 NE ARG B 52 -14.686 -4.519 1.442 1.00 2.26 N ATOM 758 CZ ARG B 52 -15.686 -5.368 1.200 1.00 2.98 C ATOM 759 NH1 ARG B 52 -16.892 -4.913 0.874 1.00 3.10 N ATOM 760 NH2 ARG B 52 -15.471 -6.677 1.262 1.00 4.00 N ATOM 0 H ARG B 52 -11.071 -3.577 -0.327 1.00 0.70 H new ATOM 0 HA ARG B 52 -13.766 -4.518 -0.581 1.00 0.95 H new ATOM 0 HB2 ARG B 52 -12.444 -1.783 -0.711 1.00 1.08 H new ATOM 0 HB3 ARG B 52 -14.164 -1.993 -0.976 1.00 1.08 H new ATOM 0 HG2 ARG B 52 -12.691 -2.795 1.562 1.00 1.39 H new ATOM 0 HG3 ARG B 52 -13.588 -1.304 1.352 1.00 1.39 H new ATOM 0 HD2 ARG B 52 -15.106 -2.737 2.460 1.00 1.65 H new ATOM 0 HD3 ARG B 52 -15.631 -2.768 0.788 1.00 1.65 H new ATOM 0 HE ARG B 52 -13.763 -4.912 1.629 1.00 2.26 H new ATOM 0 HH11 ARG B 52 -17.057 -3.909 0.808 1.00 3.10 H new ATOM 0 HH12 ARG B 52 -17.652 -5.568 0.690 1.00 3.10 H new ATOM 0 HH21 ARG B 52 -14.543 -7.031 1.494 1.00 4.00 H new ATOM 0 HH22 ARG B 52 -16.234 -7.328 1.077 1.00 4.00 H new ATOM 774 N MET B 53 -12.357 -4.516 -3.252 1.00 1.05 N ATOM 775 CA MET B 53 -12.547 -4.674 -4.693 1.00 1.25 C ATOM 776 C MET B 53 -13.413 -5.898 -4.967 1.00 1.89 C ATOM 777 O MET B 53 -13.751 -6.199 -6.110 1.00 2.26 O ATOM 778 CB MET B 53 -11.206 -4.796 -5.434 1.00 1.60 C ATOM 779 CG MET B 53 -10.575 -6.182 -5.374 1.00 2.25 C ATOM 780 SD MET B 53 -9.011 -6.271 -6.269 1.00 3.15 S ATOM 781 CE MET B 53 -8.521 -7.959 -5.921 1.00 3.89 C ATOM 0 H MET B 53 -11.524 -4.970 -2.876 1.00 1.05 H new ATOM 0 HA MET B 53 -13.048 -3.781 -5.066 1.00 1.25 H new ATOM 0 HB2 MET B 53 -11.356 -4.524 -6.479 1.00 1.60 H new ATOM 0 HB3 MET B 53 -10.506 -4.073 -5.014 1.00 1.60 H new ATOM 0 HG2 MET B 53 -10.410 -6.457 -4.332 1.00 2.25 H new ATOM 0 HG3 MET B 53 -11.270 -6.912 -5.790 1.00 2.25 H new ATOM 0 HE1 MET B 53 -7.568 -8.169 -6.407 1.00 3.89 H new ATOM 0 HE2 MET B 53 -8.416 -8.093 -4.844 1.00 3.89 H new ATOM 0 HE3 MET B 53 -9.280 -8.644 -6.299 1.00 3.89 H new ATOM 791 N LYS B 54 -13.766 -6.600 -3.902 1.00 2.40 N ATOM 792 CA LYS B 54 -14.592 -7.789 -3.998 1.00 3.39 C ATOM 793 C LYS B 54 -15.973 -7.512 -3.401 1.00 3.99 C ATOM 794 O LYS B 54 -16.390 -8.152 -2.436 1.00 4.56 O ATOM 795 CB LYS B 54 -13.901 -8.948 -3.261 1.00 4.01 C ATOM 796 CG LYS B 54 -14.549 -10.313 -3.467 1.00 5.08 C ATOM 797 CD LYS B 54 -13.902 -11.364 -2.579 1.00 5.72 C ATOM 798 CE LYS B 54 -14.549 -12.730 -2.753 1.00 6.67 C ATOM 799 NZ LYS B 54 -14.370 -13.264 -4.130 1.00 7.25 N ATOM 0 H LYS B 54 -13.488 -6.361 -2.950 1.00 2.40 H new ATOM 0 HA LYS B 54 -14.722 -8.065 -5.044 1.00 3.39 H new ATOM 0 HB2 LYS B 54 -12.863 -9.001 -3.589 1.00 4.01 H new ATOM 0 HB3 LYS B 54 -13.887 -8.725 -2.194 1.00 4.01 H new ATOM 0 HG2 LYS B 54 -15.614 -10.251 -3.245 1.00 5.08 H new ATOM 0 HG3 LYS B 54 -14.458 -10.609 -4.512 1.00 5.08 H new ATOM 0 HD2 LYS B 54 -12.840 -11.433 -2.813 1.00 5.72 H new ATOM 0 HD3 LYS B 54 -13.979 -11.056 -1.536 1.00 5.72 H new ATOM 0 HE2 LYS B 54 -14.119 -13.428 -2.035 1.00 6.67 H new ATOM 0 HE3 LYS B 54 -15.613 -12.658 -2.528 1.00 6.67 H new ATOM 0 HZ1 LYS B 54 -14.689 -14.253 -4.163 1.00 7.25 H new ATOM 0 HZ2 LYS B 54 -14.930 -12.697 -4.798 1.00 7.25 H new ATOM 0 HZ3 LYS B 54 -13.365 -13.216 -4.393 1.00 7.25 H new ATOM 813 N GLU B 55 -16.671 -6.537 -3.967 1.00 4.33 N ATOM 814 CA GLU B 55 -18.003 -6.188 -3.493 1.00 5.27 C ATOM 815 C GLU B 55 -19.053 -6.610 -4.511 1.00 5.96 C ATOM 816 O GLU B 55 -19.833 -5.791 -5.005 1.00 6.43 O ATOM 817 CB GLU B 55 -18.112 -4.689 -3.213 1.00 5.69 C ATOM 818 CG GLU B 55 -17.066 -4.173 -2.239 1.00 6.52 C ATOM 819 CD GLU B 55 -17.329 -2.750 -1.799 1.00 7.29 C ATOM 820 OE1 GLU B 55 -17.283 -1.836 -2.649 1.00 7.63 O ATOM 821 OE2 GLU B 55 -17.583 -2.533 -0.594 1.00 7.78 O ATOM 0 H GLU B 55 -16.339 -5.976 -4.751 1.00 4.33 H new ATOM 0 HA GLU B 55 -18.180 -6.722 -2.559 1.00 5.27 H new ATOM 0 HB2 GLU B 55 -18.020 -4.145 -4.153 1.00 5.69 H new ATOM 0 HB3 GLU B 55 -19.104 -4.474 -2.815 1.00 5.69 H new ATOM 0 HG2 GLU B 55 -17.040 -4.821 -1.363 1.00 6.52 H new ATOM 0 HG3 GLU B 55 -16.082 -4.229 -2.705 1.00 6.52 H new ATOM 828 N SER B 56 -19.062 -7.894 -4.820 1.00 6.33 N ATOM 829 CA SER B 56 -19.987 -8.445 -5.793 1.00 7.22 C ATOM 830 C SER B 56 -20.795 -9.573 -5.164 1.00 7.88 C ATOM 831 O SER B 56 -21.944 -9.325 -4.751 1.00 8.36 O ATOM 832 CB SER B 56 -19.220 -8.952 -7.017 1.00 7.53 C ATOM 833 OG SER B 56 -18.359 -7.947 -7.530 1.00 7.88 O ATOM 834 OXT SER B 56 -20.267 -10.697 -5.052 1.00 8.15 O ATOM 0 H SER B 56 -18.432 -8.581 -4.406 1.00 6.33 H new ATOM 0 HA SER B 56 -20.675 -7.663 -6.114 1.00 7.22 H new ATOM 0 HB2 SER B 56 -18.637 -9.832 -6.746 1.00 7.53 H new ATOM 0 HB3 SER B 56 -19.924 -9.262 -7.789 1.00 7.53 H new ATOM 0 HG SER B 56 -17.879 -8.295 -8.310 1.00 7.88 H new TER 840 SER B 56 HETATM 841 ZN ZN B 101 -6.548 -6.356 1.805 1.00 0.41 ZN HETATM 842 ZN ZN B 102 5.761 1.133 0.289 1.00 0.28 ZN