USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 563 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 Single : A 1 MET CE :methyl 138:sc= -0.312 (180deg=-1.14) USER MOD Single : A 1 MET N :NH3+ 163:sc= 0.631 (180deg=0.155) USER MOD Single : A 5 HIS : no HE2:sc= -7.86! C(o=-7.9!,f=-5!) USER MOD Single : A 6 LYS NZ :NH3+ 139:sc= -0.018 (180deg=-0.463) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.435 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -1.55 K(o=-1.6,f=-4.8!) USER MOD Single : A 43 THR OG1 : rot -64:sc= -0.625 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 67:sc= 0.172 USER MOD Single : A 52 ASN : amide:sc= -1.24 X(o=-1.2,f=-1.1) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.24 USER MOD Single : A 55 GLN : amide:sc= -0.225 K(o=-0.22,f=-6.5!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 168:sc= -4.67! (180deg=-6.14!) USER MOD Single : A 64 SER OG : rot 180:sc= -0.951 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN : amide:sc= -0.286 K(o=-0.29,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.580 6.357 16.592 1.00 10.15 N ATOM 2 CA MET A 1 9.682 5.553 15.347 1.00 9.29 C ATOM 3 C MET A 1 8.329 5.452 14.650 1.00 8.34 C ATOM 4 O MET A 1 8.260 5.288 13.432 1.00 7.76 O ATOM 5 CB MET A 1 10.202 4.146 15.660 1.00 9.20 C ATOM 6 CG MET A 1 11.553 4.128 16.360 1.00 10.16 C ATOM 7 SD MET A 1 11.434 4.486 18.124 1.00 10.60 S ATOM 8 CE MET A 1 10.429 3.113 18.683 1.00 10.46 C ATOM 0 H1 MET A 1 10.413 6.179 17.189 1.00 10.15 H new ATOM 0 H2 MET A 1 9.537 7.368 16.350 1.00 10.15 H new ATOM 0 H3 MET A 1 8.719 6.088 17.109 1.00 10.15 H new ATOM 0 HA MET A 1 10.383 6.057 14.681 1.00 9.29 H new ATOM 0 HB2 MET A 1 9.473 3.631 16.286 1.00 9.20 H new ATOM 0 HB3 MET A 1 10.278 3.583 14.730 1.00 9.20 H new ATOM 0 HG2 MET A 1 12.015 3.150 16.223 1.00 10.16 H new ATOM 0 HG3 MET A 1 12.210 4.859 15.889 1.00 10.16 H new ATOM 0 HE1 MET A 1 10.825 2.732 19.624 1.00 10.46 H new ATOM 0 HE2 MET A 1 9.403 3.450 18.831 1.00 10.46 H new ATOM 0 HE3 MET A 1 10.447 2.321 17.935 1.00 10.46 H new ATOM 18 N ASP A 2 7.255 5.558 15.427 1.00 8.30 N ATOM 19 CA ASP A 2 5.904 5.476 14.882 1.00 7.59 C ATOM 20 C ASP A 2 5.678 6.547 13.819 1.00 7.57 C ATOM 21 O ASP A 2 4.933 6.337 12.862 1.00 6.80 O ATOM 22 CB ASP A 2 4.872 5.626 16.001 1.00 7.98 C ATOM 23 CG ASP A 2 5.005 4.549 17.059 1.00 8.24 C ATOM 24 OD1 ASP A 2 5.756 4.763 18.033 1.00 8.51 O ATOM 25 OD2 ASP A 2 4.356 3.491 16.914 1.00 8.43 O1- ATOM 0 H ASP A 2 7.294 5.701 16.436 1.00 8.30 H new ATOM 0 HA ASP A 2 5.786 4.498 14.415 1.00 7.59 H new ATOM 0 HB2 ASP A 2 4.985 6.605 16.467 1.00 7.98 H new ATOM 0 HB3 ASP A 2 3.870 5.590 15.574 1.00 7.98 H new ATOM 30 N TRP A 3 6.328 7.693 13.993 1.00 8.50 N ATOM 31 CA TRP A 3 6.196 8.795 13.048 1.00 8.71 C ATOM 32 C TRP A 3 6.819 8.440 11.703 1.00 8.22 C ATOM 33 O TRP A 3 6.265 8.754 10.651 1.00 7.87 O ATOM 34 CB TRP A 3 6.848 10.059 13.610 1.00 9.94 C ATOM 35 CG TRP A 3 8.236 9.827 14.122 1.00 10.24 C ATOM 36 CD1 TRP A 3 8.587 9.443 15.383 1.00 10.46 C ATOM 37 CD2 TRP A 3 9.457 9.964 13.387 1.00 10.62 C ATOM 38 NE1 TRP A 3 9.950 9.326 15.477 1.00 10.93 N ATOM 39 CE2 TRP A 3 10.509 9.643 14.266 1.00 11.03 C ATOM 40 CE3 TRP A 3 9.764 10.325 12.072 1.00 10.86 C ATOM 41 CZ2 TRP A 3 11.844 9.672 13.871 1.00 11.64 C ATOM 42 CZ3 TRP A 3 11.090 10.353 11.681 1.00 11.49 C ATOM 43 CH2 TRP A 3 12.116 10.029 12.578 1.00 11.85 C ATOM 0 H TRP A 3 6.950 7.882 14.779 1.00 8.50 H new ATOM 0 HA TRP A 3 5.133 8.981 12.895 1.00 8.71 H new ATOM 0 HB2 TRP A 3 6.877 10.822 12.832 1.00 9.94 H new ATOM 0 HB3 TRP A 3 6.230 10.451 14.418 1.00 9.94 H new ATOM 0 HD1 TRP A 3 7.893 9.258 16.189 1.00 10.46 H new ATOM 0 HE1 TRP A 3 10.465 9.048 16.313 1.00 10.93 H new ATOM 0 HE3 TRP A 3 8.980 10.578 11.374 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 12.637 9.422 14.560 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 11.339 10.629 10.667 1.00 11.49 H new ATOM 0 HH2 TRP A 3 13.142 10.062 12.243 1.00 11.85 H new ATOM 54 N ARG A 4 7.974 7.780 11.745 1.00 8.33 N ATOM 55 CA ARG A 4 8.673 7.383 10.527 1.00 8.12 C ATOM 56 C ARG A 4 7.898 6.303 9.778 1.00 6.96 C ATOM 57 O ARG A 4 7.789 6.336 8.549 1.00 6.66 O ATOM 58 CB ARG A 4 10.078 6.878 10.863 1.00 8.77 C ATOM 59 CG ARG A 4 10.883 6.462 9.643 1.00 9.20 C ATOM 60 CD ARG A 4 12.259 5.947 10.032 1.00 9.68 C ATOM 61 NE ARG A 4 13.044 6.958 10.736 1.00 10.56 N ATOM 62 CZ ARG A 4 14.283 6.758 11.180 1.00 11.36 C ATOM 63 NH1 ARG A 4 14.880 5.587 10.996 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 14.926 7.732 11.811 1.00 12.22 N ATOM 0 H ARG A 4 8.445 7.509 12.609 1.00 8.33 H new ATOM 0 HA ARG A 4 8.752 8.259 9.883 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.619 7.661 11.395 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.997 6.029 11.541 1.00 8.77 H new ATOM 0 HG2 ARG A 4 10.344 5.687 9.097 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.989 7.312 8.969 1.00 9.20 H new ATOM 0 HD2 ARG A 4 12.151 5.067 10.665 1.00 9.68 H new ATOM 0 HD3 ARG A 4 12.794 5.631 9.136 1.00 9.68 H new ATOM 0 HE ARG A 4 12.618 7.871 10.897 1.00 10.56 H new ATOM 0 HH11 ARG A 4 14.389 4.835 10.512 1.00 11.43 H new ATOM 0 HH12 ARG A 4 15.829 5.439 11.338 1.00 11.43 H new ATOM 0 HH21 ARG A 4 14.471 8.633 11.956 1.00 12.22 H new ATOM 0 HH22 ARG A 4 15.875 7.579 12.151 1.00 12.22 H new ATOM 78 N HIS A 5 7.346 5.352 10.525 1.00 6.40 N ATOM 79 CA HIS A 5 6.586 4.265 9.924 1.00 5.38 C ATOM 80 C HIS A 5 5.346 4.812 9.220 1.00 4.78 C ATOM 81 O HIS A 5 4.956 4.348 8.134 1.00 4.11 O ATOM 82 CB HIS A 5 6.178 3.258 10.995 1.00 5.14 C ATOM 83 CG HIS A 5 7.339 2.672 11.738 1.00 5.76 C ATOM 84 ND1 HIS A 5 8.377 2.009 11.119 1.00 6.25 N ATOM 85 CD2 HIS A 5 7.624 2.658 13.062 1.00 6.22 C ATOM 86 CE1 HIS A 5 9.248 1.611 12.031 1.00 6.80 C ATOM 87 NE2 HIS A 5 8.814 1.994 13.217 1.00 6.78 N ATOM 0 H HIS A 5 7.411 5.313 11.542 1.00 6.40 H new ATOM 0 HA HIS A 5 7.214 3.764 9.187 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.511 3.746 11.706 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.612 2.452 10.528 1.00 5.14 H new ATOM 0 HD1 HIS A 5 8.460 1.850 10.115 1.00 6.25 H new ATOM 0 HD2 HIS A 5 7.025 3.090 13.850 1.00 6.22 H new ATOM 0 HE1 HIS A 5 10.160 1.065 11.838 1.00 6.80 H new ATOM 96 N LYS A 6 4.767 5.855 9.794 1.00 5.27 N ATOM 97 CA LYS A 6 3.591 6.453 9.197 1.00 5.05 C ATOM 98 C LYS A 6 4.039 7.580 8.283 1.00 5.54 C ATOM 99 O LYS A 6 3.239 8.189 7.559 1.00 5.47 O ATOM 100 CB LYS A 6 2.643 6.983 10.274 1.00 5.70 C ATOM 101 CG LYS A 6 2.112 5.903 11.202 1.00 5.45 C ATOM 102 CD LYS A 6 1.163 6.479 12.240 1.00 6.10 C ATOM 103 CE LYS A 6 0.614 5.394 13.153 1.00 6.27 C ATOM 104 NZ LYS A 6 1.697 4.690 13.893 1.00 6.56 N1+ ATOM 0 H LYS A 6 5.087 6.296 10.656 1.00 5.27 H new ATOM 0 HA LYS A 6 3.049 5.701 8.624 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.164 7.735 10.866 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.802 7.482 9.792 1.00 5.70 H new ATOM 0 HG2 LYS A 6 1.595 5.141 10.618 1.00 5.45 H new ATOM 0 HG3 LYS A 6 2.945 5.410 11.703 1.00 5.45 H new ATOM 0 HD2 LYS A 6 1.684 7.228 12.836 1.00 6.10 H new ATOM 0 HD3 LYS A 6 0.339 6.987 11.739 1.00 6.10 H new ATOM 0 HE2 LYS A 6 -0.083 5.837 13.864 1.00 6.27 H new ATOM 0 HE3 LYS A 6 0.050 4.673 12.561 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 1.396 4.525 14.875 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 1.895 3.778 13.434 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 2.557 5.274 13.888 1.00 6.56 H new ATOM 118 N ALA A 7 5.344 7.820 8.301 1.00 6.18 N ATOM 119 CA ALA A 7 5.942 8.822 7.446 1.00 6.81 C ATOM 120 C ALA A 7 5.861 8.308 6.038 1.00 6.18 C ATOM 121 O ALA A 7 5.488 9.025 5.114 1.00 6.24 O ATOM 122 CB ALA A 7 7.383 9.108 7.842 1.00 7.83 C ATOM 0 H ALA A 7 6.006 7.329 8.903 1.00 6.18 H new ATOM 0 HA ALA A 7 5.407 9.767 7.543 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.799 9.865 7.178 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.413 9.470 8.870 1.00 7.83 H new ATOM 0 HB3 ALA A 7 7.971 8.193 7.763 1.00 7.83 H new ATOM 128 N VAL A 8 6.210 7.033 5.891 1.00 5.69 N ATOM 129 CA VAL A 8 6.137 6.390 4.605 1.00 5.34 C ATOM 130 C VAL A 8 4.681 6.019 4.333 1.00 4.24 C ATOM 131 O VAL A 8 4.292 5.802 3.185 1.00 4.15 O ATOM 132 CB VAL A 8 7.062 5.159 4.503 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.371 4.852 3.044 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.354 5.391 5.280 1.00 6.55 C ATOM 0 H VAL A 8 6.543 6.437 6.649 1.00 5.69 H new ATOM 0 HA VAL A 8 6.492 7.086 3.845 1.00 5.34 H new ATOM 0 HB VAL A 8 6.547 4.304 4.941 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.024 3.981 2.986 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.443 4.645 2.511 1.00 5.75 H new ATOM 0 HG13 VAL A 8 7.867 5.709 2.589 1.00 5.75 H new ATOM 0 HG21 VAL A 8 8.992 4.512 5.196 1.00 6.55 H new ATOM 0 HG22 VAL A 8 8.874 6.257 4.871 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.120 5.570 6.329 1.00 6.55 H new ATOM 144 N CYS A 9 3.865 5.949 5.408 1.00 3.54 N ATOM 145 CA CYS A 9 2.432 5.677 5.249 1.00 2.62 C ATOM 146 C CYS A 9 1.845 6.664 4.247 1.00 2.96 C ATOM 147 O CYS A 9 1.473 6.300 3.133 1.00 2.62 O ATOM 148 CB CYS A 9 1.667 5.851 6.574 1.00 2.45 C ATOM 149 SG CYS A 9 1.338 4.322 7.500 1.00 1.43 S ATOM 0 H CYS A 9 4.172 6.075 6.373 1.00 3.54 H new ATOM 0 HA CYS A 9 2.329 4.646 4.910 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.234 6.527 7.214 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.715 6.337 6.362 1.00 2.45 H new ATOM 154 N ARG A 10 1.772 7.925 4.673 1.00 3.85 N ATOM 155 CA ARG A 10 1.226 9.003 3.842 1.00 4.48 C ATOM 156 C ARG A 10 2.142 9.356 2.668 1.00 4.75 C ATOM 157 O ARG A 10 1.693 9.910 1.665 1.00 4.85 O ATOM 158 CB ARG A 10 0.976 10.248 4.695 1.00 5.52 C ATOM 159 CG ARG A 10 2.229 10.791 5.361 1.00 6.10 C ATOM 160 CD ARG A 10 1.924 12.021 6.202 1.00 6.70 C ATOM 161 NE ARG A 10 1.362 13.106 5.401 1.00 6.91 N ATOM 162 CZ ARG A 10 1.018 14.292 5.897 1.00 7.57 C ATOM 163 NH1 ARG A 10 1.177 14.550 7.190 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 0.513 15.223 5.099 1.00 7.93 N ATOM 0 H ARG A 10 2.086 8.228 5.595 1.00 3.85 H new ATOM 0 HA ARG A 10 0.285 8.642 3.426 1.00 4.48 H new ATOM 0 HB2 ARG A 10 0.542 11.027 4.068 1.00 5.52 H new ATOM 0 HB3 ARG A 10 0.240 10.010 5.463 1.00 5.52 H new ATOM 0 HG2 ARG A 10 2.672 10.019 5.990 1.00 6.10 H new ATOM 0 HG3 ARG A 10 2.967 11.043 4.600 1.00 6.10 H new ATOM 0 HD2 ARG A 10 1.224 11.754 6.994 1.00 6.70 H new ATOM 0 HD3 ARG A 10 2.838 12.364 6.687 1.00 6.70 H new ATOM 0 HE ARG A 10 1.225 12.945 4.403 1.00 6.91 H new ATOM 0 HH11 ARG A 10 1.565 13.837 7.808 1.00 8.09 H new ATOM 0 HH12 ARG A 10 0.912 15.461 7.565 1.00 8.09 H new ATOM 0 HH21 ARG A 10 0.388 15.030 4.105 1.00 7.93 H new ATOM 0 HH22 ARG A 10 0.249 16.132 5.479 1.00 7.93 H new ATOM 178 N ASP A 11 3.421 9.030 2.799 1.00 5.06 N ATOM 179 CA ASP A 11 4.411 9.331 1.763 1.00 5.61 C ATOM 180 C ASP A 11 4.437 8.274 0.658 1.00 5.08 C ATOM 181 O ASP A 11 5.346 8.270 -0.173 1.00 5.61 O ATOM 182 CB ASP A 11 5.805 9.484 2.371 1.00 6.59 C ATOM 183 CG ASP A 11 5.967 10.792 3.121 1.00 7.41 C ATOM 184 OD1 ASP A 11 5.078 11.127 3.931 1.00 7.77 O ATOM 185 OD2 ASP A 11 6.986 11.481 2.899 1.00 7.89 O1- ATOM 0 H ASP A 11 3.803 8.554 3.616 1.00 5.06 H new ATOM 0 HA ASP A 11 4.111 10.276 1.309 1.00 5.61 H new ATOM 0 HB2 ASP A 11 5.996 8.653 3.050 1.00 6.59 H new ATOM 0 HB3 ASP A 11 6.552 9.427 1.579 1.00 6.59 H new ATOM 190 N GLU A 12 3.449 7.385 0.641 1.00 4.19 N ATOM 191 CA GLU A 12 3.399 6.336 -0.361 1.00 3.98 C ATOM 192 C GLU A 12 2.822 6.888 -1.669 1.00 3.29 C ATOM 193 O GLU A 12 3.127 8.019 -2.047 1.00 3.16 O ATOM 194 CB GLU A 12 2.555 5.170 0.168 1.00 3.93 C ATOM 195 CG GLU A 12 1.091 5.523 0.392 1.00 4.52 C ATOM 196 CD GLU A 12 0.309 4.388 1.024 1.00 5.23 C ATOM 197 OE1 GLU A 12 -0.251 3.562 0.272 1.00 5.69 O ATOM 198 OE2 GLU A 12 0.256 4.324 2.270 1.00 5.68 O1- ATOM 0 H GLU A 12 2.677 7.373 1.308 1.00 4.19 H new ATOM 0 HA GLU A 12 4.406 5.972 -0.566 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.615 4.341 -0.537 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.983 4.821 1.108 1.00 3.93 H new ATOM 0 HG2 GLU A 12 1.027 6.404 1.031 1.00 4.52 H new ATOM 0 HG3 GLU A 12 0.634 5.787 -0.562 1.00 4.52 H new ATOM 205 N ASP A 13 1.997 6.109 -2.360 1.00 3.08 N ATOM 206 CA ASP A 13 1.426 6.556 -3.624 1.00 2.63 C ATOM 207 C ASP A 13 -0.054 6.869 -3.452 1.00 1.80 C ATOM 208 O ASP A 13 -0.825 6.018 -3.009 1.00 1.58 O ATOM 209 CB ASP A 13 1.635 5.505 -4.732 1.00 2.89 C ATOM 210 CG ASP A 13 1.414 6.084 -6.114 1.00 3.75 C ATOM 211 OD1 ASP A 13 0.577 5.539 -6.859 1.00 4.07 O ATOM 212 OD2 ASP A 13 2.078 7.087 -6.451 1.00 4.38 O1- ATOM 0 H ASP A 13 1.711 5.174 -2.070 1.00 3.08 H new ATOM 0 HA ASP A 13 1.943 7.466 -3.928 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.646 5.104 -4.665 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.950 4.672 -4.575 1.00 2.89 H new ATOM 217 N PRO A 14 -0.480 8.100 -3.797 1.00 1.83 N ATOM 218 CA PRO A 14 -1.877 8.508 -3.666 1.00 1.75 C ATOM 219 C PRO A 14 -2.815 7.517 -4.341 1.00 1.81 C ATOM 220 O PRO A 14 -3.990 7.420 -3.990 1.00 2.21 O ATOM 221 CB PRO A 14 -1.939 9.876 -4.361 1.00 2.45 C ATOM 222 CG PRO A 14 -0.641 10.023 -5.086 1.00 2.84 C ATOM 223 CD PRO A 14 0.353 9.181 -4.343 1.00 2.56 C ATOM 0 HA PRO A 14 -2.194 8.550 -2.624 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -2.781 9.926 -5.052 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.074 10.678 -3.635 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -0.734 9.693 -6.121 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.325 11.066 -5.111 1.00 2.84 H new ATOM 0 HD2 PRO A 14 1.132 8.798 -5.002 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.852 9.745 -3.555 1.00 2.56 H new ATOM 231 N GLU A 15 -2.285 6.783 -5.313 1.00 1.83 N ATOM 232 CA GLU A 15 -3.072 5.791 -6.025 1.00 2.05 C ATOM 233 C GLU A 15 -3.347 4.577 -5.131 1.00 1.84 C ATOM 234 O GLU A 15 -4.283 3.817 -5.378 1.00 2.30 O ATOM 235 CB GLU A 15 -2.369 5.365 -7.321 1.00 2.31 C ATOM 236 CG GLU A 15 -2.270 6.473 -8.362 1.00 3.05 C ATOM 237 CD GLU A 15 -1.511 7.687 -7.864 1.00 4.04 C ATOM 238 OE1 GLU A 15 -0.262 7.654 -7.879 1.00 4.57 O ATOM 239 OE2 GLU A 15 -2.166 8.671 -7.462 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.316 6.858 -5.623 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.028 6.242 -6.292 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.365 5.015 -7.080 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.906 4.520 -7.753 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.778 6.084 -9.253 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -3.274 6.776 -8.659 1.00 3.05 H new ATOM 246 N LEU A 16 -2.526 4.398 -4.091 1.00 1.54 N ATOM 247 CA LEU A 16 -2.704 3.278 -3.162 1.00 1.99 C ATOM 248 C LEU A 16 -3.951 3.472 -2.307 1.00 2.62 C ATOM 249 O LEU A 16 -4.411 2.545 -1.641 1.00 3.26 O ATOM 250 CB LEU A 16 -1.454 3.090 -2.281 1.00 2.13 C ATOM 251 CG LEU A 16 -0.155 2.887 -3.070 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.774 1.862 -2.437 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.473 2.445 -4.467 1.00 2.38 C ATOM 0 H LEU A 16 -1.739 5.008 -3.873 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.839 2.371 -3.751 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.342 3.962 -1.637 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.608 2.230 -1.629 1.00 2.13 H new ATOM 0 HG LEU A 16 0.360 3.848 -3.069 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.675 1.764 -3.043 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.046 2.188 -1.433 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.268 0.898 -2.381 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.453 2.302 -5.023 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -1.025 1.506 -4.435 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -1.079 3.205 -4.960 1.00 2.38 H new ATOM 265 N PHE A 17 -4.494 4.683 -2.332 1.00 2.64 N ATOM 266 CA PHE A 17 -5.705 4.994 -1.589 1.00 3.41 C ATOM 267 C PHE A 17 -6.897 5.084 -2.541 1.00 3.84 C ATOM 268 O PHE A 17 -8.047 5.159 -2.107 1.00 4.59 O ATOM 269 CB PHE A 17 -5.541 6.309 -0.827 1.00 3.49 C ATOM 270 CG PHE A 17 -4.415 6.290 0.167 1.00 3.24 C ATOM 271 CD1 PHE A 17 -4.633 5.885 1.474 1.00 3.31 C ATOM 272 CD2 PHE A 17 -3.137 6.678 -0.206 1.00 3.50 C ATOM 273 CE1 PHE A 17 -3.598 5.867 2.390 1.00 3.33 C ATOM 274 CE2 PHE A 17 -2.099 6.661 0.705 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.330 6.255 2.005 1.00 3.33 C ATOM 0 H PHE A 17 -4.112 5.467 -2.861 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.886 4.195 -0.870 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.371 7.115 -1.541 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.471 6.536 -0.306 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -5.623 5.580 1.780 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -2.951 6.997 -1.221 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -3.781 5.550 3.406 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -1.108 6.965 0.401 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.520 6.241 2.719 1.00 3.33 H new ATOM 285 N PHE A 18 -6.613 5.076 -3.846 1.00 3.47 N ATOM 286 CA PHE A 18 -7.658 5.157 -4.861 1.00 3.96 C ATOM 287 C PHE A 18 -7.460 4.086 -5.935 1.00 3.55 C ATOM 288 O PHE A 18 -6.423 4.052 -6.597 1.00 2.91 O ATOM 289 CB PHE A 18 -7.663 6.544 -5.504 1.00 4.23 C ATOM 290 CG PHE A 18 -7.987 7.651 -4.541 1.00 4.89 C ATOM 291 CD1 PHE A 18 -9.194 8.328 -4.623 1.00 5.32 C ATOM 292 CD2 PHE A 18 -7.086 8.012 -3.553 1.00 5.32 C ATOM 293 CE1 PHE A 18 -9.495 9.345 -3.738 1.00 5.95 C ATOM 294 CE2 PHE A 18 -7.382 9.029 -2.664 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.588 9.696 -2.758 1.00 6.17 C ATOM 0 H PHE A 18 -5.667 5.014 -4.221 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.618 4.984 -4.374 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.685 6.734 -5.947 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.389 6.556 -6.317 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -9.907 8.057 -5.388 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -6.142 7.493 -3.476 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -10.439 9.865 -3.813 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -6.672 9.301 -1.898 1.00 5.93 H new ATOM 0 HZ PHE A 18 -8.821 10.491 -2.066 1.00 6.17 H new ATOM 305 N PRO A 19 -8.451 3.195 -6.128 1.00 4.05 N ATOM 306 CA PRO A 19 -8.363 2.127 -7.133 1.00 3.82 C ATOM 307 C PRO A 19 -8.186 2.672 -8.548 1.00 3.22 C ATOM 308 O PRO A 19 -8.871 3.611 -8.952 1.00 3.47 O ATOM 309 CB PRO A 19 -9.709 1.400 -7.011 1.00 4.70 C ATOM 310 CG PRO A 19 -10.228 1.763 -5.662 1.00 5.41 C ATOM 311 CD PRO A 19 -9.723 3.151 -5.387 1.00 5.00 C ATOM 0 HA PRO A 19 -7.499 1.485 -6.961 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.398 1.713 -7.795 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.584 0.322 -7.108 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.317 1.732 -5.641 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -9.875 1.062 -4.906 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.421 3.911 -5.738 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.575 3.322 -4.321 1.00 5.00 H new ATOM 319 N VAL A 20 -7.260 2.078 -9.299 1.00 2.75 N ATOM 320 CA VAL A 20 -6.994 2.498 -10.667 1.00 2.39 C ATOM 321 C VAL A 20 -8.025 1.931 -11.634 1.00 2.36 C ATOM 322 O VAL A 20 -8.630 0.889 -11.379 1.00 2.67 O ATOM 323 CB VAL A 20 -5.594 2.057 -11.122 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.274 2.608 -12.504 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.555 2.496 -10.108 1.00 2.90 C ATOM 0 H VAL A 20 -6.681 1.302 -8.978 1.00 2.75 H new ATOM 0 HA VAL A 20 -7.053 3.586 -10.677 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.576 0.969 -11.188 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.278 2.282 -12.804 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -6.008 2.240 -13.221 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.307 3.697 -12.478 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.566 2.179 -10.440 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.575 3.582 -10.013 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.776 2.043 -9.141 1.00 2.90 H new ATOM 335 N GLY A 21 -8.218 2.629 -12.745 1.00 2.42 N ATOM 336 CA GLY A 21 -9.172 2.186 -13.743 1.00 2.52 C ATOM 337 C GLY A 21 -9.219 3.084 -14.968 1.00 2.65 C ATOM 338 O GLY A 21 -9.891 2.761 -15.947 1.00 3.01 O ATOM 0 H GLY A 21 -7.730 3.495 -12.973 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.919 1.172 -14.053 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -10.164 2.143 -13.294 1.00 2.52 H new ATOM 342 N ASN A 22 -8.509 4.211 -14.927 1.00 2.69 N ATOM 343 CA ASN A 22 -8.499 5.139 -16.051 1.00 3.11 C ATOM 344 C ASN A 22 -7.086 5.402 -16.573 1.00 3.00 C ATOM 345 O ASN A 22 -6.923 5.946 -17.665 1.00 3.47 O ATOM 346 CB ASN A 22 -9.151 6.462 -15.645 1.00 3.74 C ATOM 347 CG ASN A 22 -10.593 6.286 -15.211 1.00 3.98 C ATOM 348 OD1 ASN A 22 -10.876 6.060 -14.034 1.00 4.04 O ATOM 349 ND2 ASN A 22 -11.515 6.388 -16.161 1.00 4.46 N ATOM 0 H ASN A 22 -7.938 4.500 -14.133 1.00 2.69 H new ATOM 0 HA ASN A 22 -9.068 4.675 -16.857 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.581 6.910 -14.831 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.109 7.157 -16.484 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -12.502 6.278 -15.928 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -11.236 6.576 -17.124 1.00 4.46 H new ATOM 356 N SER A 23 -6.061 5.020 -15.807 1.00 2.51 N ATOM 357 CA SER A 23 -4.687 5.245 -16.244 1.00 2.53 C ATOM 358 C SER A 23 -3.789 4.043 -15.986 1.00 2.10 C ATOM 359 O SER A 23 -4.057 3.220 -15.109 1.00 1.90 O ATOM 360 CB SER A 23 -4.109 6.468 -15.531 1.00 2.85 C ATOM 361 OG SER A 23 -4.104 6.285 -14.128 1.00 2.71 O ATOM 0 H SER A 23 -6.155 4.563 -14.900 1.00 2.51 H new ATOM 0 HA SER A 23 -4.717 5.411 -17.321 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.093 6.650 -15.881 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.696 7.351 -15.784 1.00 2.85 H new ATOM 0 HG SER A 23 -3.728 7.080 -13.696 1.00 2.71 H new ATOM 367 N GLY A 24 -2.718 3.960 -16.767 1.00 2.24 N ATOM 368 CA GLY A 24 -1.748 2.893 -16.609 1.00 1.95 C ATOM 369 C GLY A 24 -0.658 3.282 -15.634 1.00 1.72 C ATOM 370 O GLY A 24 -0.278 2.489 -14.774 1.00 1.47 O ATOM 0 H GLY A 24 -2.503 4.620 -17.514 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.250 1.992 -16.257 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.306 2.654 -17.576 1.00 1.95 H new ATOM 374 N PRO A 25 -0.129 4.513 -15.749 1.00 1.91 N ATOM 375 CA PRO A 25 0.895 5.022 -14.844 1.00 1.84 C ATOM 376 C PRO A 25 0.502 4.821 -13.397 1.00 1.53 C ATOM 377 O PRO A 25 1.359 4.725 -12.524 1.00 1.42 O ATOM 378 CB PRO A 25 0.991 6.507 -15.192 1.00 2.19 C ATOM 379 CG PRO A 25 0.570 6.577 -16.616 1.00 2.48 C ATOM 380 CD PRO A 25 -0.472 5.505 -16.790 1.00 2.31 C ATOM 0 HA PRO A 25 1.847 4.503 -14.959 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.342 7.108 -14.555 1.00 2.19 H new ATOM 0 HB3 PRO A 25 2.005 6.883 -15.058 1.00 2.19 H new ATOM 0 HG2 PRO A 25 0.164 7.560 -16.855 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.416 6.411 -17.282 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.479 5.899 -16.652 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.435 5.068 -17.788 1.00 2.31 H new ATOM 388 N ALA A 26 -0.797 4.760 -13.144 1.00 1.49 N ATOM 389 CA ALA A 26 -1.279 4.584 -11.780 1.00 1.32 C ATOM 390 C ALA A 26 -0.750 3.287 -11.205 1.00 1.06 C ATOM 391 O ALA A 26 -0.470 3.190 -10.017 1.00 0.93 O ATOM 392 CB ALA A 26 -2.797 4.566 -11.726 1.00 1.52 C ATOM 0 H ALA A 26 -1.528 4.828 -13.853 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.919 5.428 -11.192 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.123 4.433 -10.694 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.186 5.509 -12.111 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.173 3.743 -12.334 1.00 1.52 H new ATOM 398 N LEU A 27 -0.618 2.296 -12.058 1.00 1.12 N ATOM 399 CA LEU A 27 -0.106 1.004 -11.640 1.00 1.08 C ATOM 400 C LEU A 27 1.359 1.121 -11.284 1.00 1.01 C ATOM 401 O LEU A 27 1.820 0.549 -10.299 1.00 0.98 O ATOM 402 CB LEU A 27 -0.282 -0.016 -12.757 1.00 1.35 C ATOM 403 CG LEU A 27 -1.732 -0.312 -13.156 1.00 1.62 C ATOM 404 CD1 LEU A 27 -2.655 -0.190 -11.956 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.180 0.623 -14.266 1.00 2.05 C ATOM 0 H LEU A 27 -0.858 2.357 -13.048 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.664 0.672 -10.764 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.254 0.339 -13.637 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.190 -0.949 -12.451 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.782 -1.337 -13.524 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -3.679 -0.404 -12.261 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.349 -0.901 -11.188 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.600 0.822 -11.556 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.212 0.398 -14.537 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.111 1.655 -13.922 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.539 0.487 -15.137 1.00 2.05 H new ATOM 417 N ALA A 28 2.089 1.861 -12.100 1.00 1.16 N ATOM 418 CA ALA A 28 3.504 2.066 -11.854 1.00 1.33 C ATOM 419 C ALA A 28 3.683 2.937 -10.628 1.00 1.26 C ATOM 420 O ALA A 28 4.622 2.763 -9.852 1.00 1.31 O ATOM 421 CB ALA A 28 4.180 2.687 -13.067 1.00 1.68 C ATOM 0 H ALA A 28 1.728 2.327 -12.933 1.00 1.16 H new ATOM 0 HA ALA A 28 3.977 1.101 -11.673 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.240 2.831 -12.859 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.066 2.025 -13.926 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.719 3.650 -13.287 1.00 1.68 H new ATOM 427 N GLN A 29 2.759 3.871 -10.459 1.00 1.24 N ATOM 428 CA GLN A 29 2.798 4.779 -9.316 1.00 1.29 C ATOM 429 C GLN A 29 2.473 3.999 -8.053 1.00 1.03 C ATOM 430 O GLN A 29 3.192 4.051 -7.043 1.00 1.10 O ATOM 431 CB GLN A 29 1.781 5.911 -9.514 1.00 1.50 C ATOM 432 CG GLN A 29 2.201 6.927 -10.565 1.00 1.85 C ATOM 433 CD GLN A 29 1.163 8.012 -10.773 1.00 1.88 C ATOM 434 OE1 GLN A 29 0.268 7.879 -11.609 1.00 2.46 O ATOM 435 NE2 GLN A 29 1.276 9.094 -10.012 1.00 2.13 N ATOM 0 H GLN A 29 1.975 4.022 -11.094 1.00 1.24 H new ATOM 0 HA GLN A 29 3.792 5.217 -9.227 1.00 1.29 H new ATOM 0 HB2 GLN A 29 0.821 5.481 -9.799 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.631 6.424 -8.564 1.00 1.50 H new ATOM 0 HG2 GLN A 29 3.145 7.384 -10.267 1.00 1.85 H new ATOM 0 HG3 GLN A 29 2.380 6.414 -11.510 1.00 1.85 H new ATOM 0 HE21 GLN A 29 2.033 9.162 -9.332 1.00 2.13 H new ATOM 0 HE22 GLN A 29 0.606 9.857 -10.107 1.00 2.13 H new ATOM 444 N ILE A 30 1.391 3.243 -8.147 1.00 0.85 N ATOM 445 CA ILE A 30 0.946 2.400 -7.069 1.00 0.87 C ATOM 446 C ILE A 30 1.993 1.360 -6.712 1.00 0.85 C ATOM 447 O ILE A 30 2.281 1.119 -5.540 1.00 1.00 O ATOM 448 CB ILE A 30 -0.360 1.674 -7.451 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.542 2.640 -7.448 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.613 0.505 -6.521 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.876 1.977 -7.697 1.00 1.41 C ATOM 0 H ILE A 30 0.801 3.202 -8.978 1.00 0.85 H new ATOM 0 HA ILE A 30 0.774 3.045 -6.207 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.249 1.285 -8.463 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.576 3.153 -6.487 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.378 3.401 -8.210 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.539 0.006 -6.807 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.215 -0.200 -6.589 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.698 0.867 -5.496 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.665 2.729 -7.680 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.863 1.487 -8.671 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.064 1.235 -6.921 1.00 1.41 H new ATOM 463 N ALA A 31 2.554 0.757 -7.732 1.00 0.86 N ATOM 464 CA ALA A 31 3.559 -0.271 -7.553 1.00 1.12 C ATOM 465 C ALA A 31 4.761 0.289 -6.816 1.00 1.15 C ATOM 466 O ALA A 31 5.425 -0.414 -6.065 1.00 1.34 O ATOM 467 CB ALA A 31 3.979 -0.844 -8.897 1.00 1.36 C ATOM 0 H ALA A 31 2.331 0.961 -8.706 1.00 0.86 H new ATOM 0 HA ALA A 31 3.130 -1.075 -6.955 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.734 -1.615 -8.744 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.112 -1.279 -9.394 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.392 -0.049 -9.518 1.00 1.36 H new ATOM 473 N ASP A 32 5.010 1.573 -7.007 1.00 1.13 N ATOM 474 CA ASP A 32 6.172 2.204 -6.408 1.00 1.35 C ATOM 475 C ASP A 32 5.980 2.340 -4.923 1.00 1.35 C ATOM 476 O ASP A 32 6.901 2.107 -4.138 1.00 1.51 O ATOM 477 CB ASP A 32 6.444 3.573 -7.038 1.00 1.57 C ATOM 478 CG ASP A 32 6.889 3.469 -8.483 1.00 1.77 C ATOM 479 OD1 ASP A 32 7.681 2.555 -8.797 1.00 1.97 O ATOM 480 OD2 ASP A 32 6.450 4.305 -9.301 1.00 2.21 O1- ATOM 0 H ASP A 32 4.428 2.195 -7.568 1.00 1.13 H new ATOM 0 HA ASP A 32 7.038 1.570 -6.597 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.541 4.181 -6.982 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.212 4.089 -6.461 1.00 1.57 H new ATOM 485 N ALA A 33 4.777 2.705 -4.536 1.00 1.25 N ATOM 486 CA ALA A 33 4.480 2.854 -3.131 1.00 1.40 C ATOM 487 C ALA A 33 4.472 1.493 -2.450 1.00 1.47 C ATOM 488 O ALA A 33 4.876 1.362 -1.294 1.00 1.68 O ATOM 489 CB ALA A 33 3.170 3.580 -2.942 1.00 1.46 C ATOM 0 H ALA A 33 3.999 2.901 -5.166 1.00 1.25 H new ATOM 0 HA ALA A 33 5.259 3.457 -2.664 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.962 3.684 -1.877 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.233 4.568 -3.397 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.368 3.013 -3.415 1.00 1.46 H new ATOM 495 N LYS A 34 4.008 0.476 -3.175 1.00 1.40 N ATOM 496 CA LYS A 34 3.953 -0.875 -2.634 1.00 1.66 C ATOM 497 C LYS A 34 5.356 -1.389 -2.299 1.00 1.71 C ATOM 498 O LYS A 34 5.548 -2.020 -1.261 1.00 2.01 O ATOM 499 CB LYS A 34 3.220 -1.821 -3.601 1.00 1.75 C ATOM 500 CG LYS A 34 4.120 -2.583 -4.562 1.00 1.91 C ATOM 501 CD LYS A 34 4.600 -3.893 -3.958 1.00 2.07 C ATOM 502 CE LYS A 34 5.247 -4.784 -5.007 1.00 2.56 C ATOM 503 NZ LYS A 34 5.792 -6.035 -4.414 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.667 0.564 -4.132 1.00 1.40 H new ATOM 0 HA LYS A 34 3.385 -0.848 -1.704 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.647 -2.540 -3.016 1.00 1.75 H new ATOM 0 HB3 LYS A 34 2.504 -1.239 -4.182 1.00 1.75 H new ATOM 0 HG2 LYS A 34 3.579 -2.784 -5.486 1.00 1.91 H new ATOM 0 HG3 LYS A 34 4.979 -1.966 -4.824 1.00 1.91 H new ATOM 0 HD2 LYS A 34 5.315 -3.688 -3.162 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.758 -4.416 -3.503 1.00 2.07 H new ATOM 0 HE2 LYS A 34 4.513 -5.035 -5.773 1.00 2.56 H new ATOM 0 HE3 LYS A 34 6.050 -4.238 -5.502 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 6.224 -6.614 -5.162 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 6.511 -5.797 -3.701 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 5.022 -6.570 -3.963 1.00 2.85 H new ATOM 517 N LEU A 35 6.345 -1.122 -3.164 1.00 1.51 N ATOM 518 CA LEU A 35 7.710 -1.569 -2.880 1.00 1.62 C ATOM 519 C LEU A 35 8.254 -0.807 -1.687 1.00 1.70 C ATOM 520 O LEU A 35 8.873 -1.378 -0.790 1.00 1.88 O ATOM 521 CB LEU A 35 8.647 -1.355 -4.076 1.00 1.54 C ATOM 522 CG LEU A 35 8.559 -2.392 -5.199 1.00 1.68 C ATOM 523 CD1 LEU A 35 8.353 -3.791 -4.640 1.00 2.31 C ATOM 524 CD2 LEU A 35 7.449 -2.024 -6.160 1.00 1.65 C ATOM 0 H LEU A 35 6.229 -0.614 -4.041 1.00 1.51 H new ATOM 0 HA LEU A 35 7.668 -2.638 -2.669 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.441 -0.372 -4.500 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.673 -1.335 -3.708 1.00 1.54 H new ATOM 0 HG LEU A 35 9.504 -2.392 -5.742 1.00 1.68 H new ATOM 0 HD11 LEU A 35 8.294 -4.506 -5.461 1.00 2.31 H new ATOM 0 HD12 LEU A 35 9.190 -4.051 -3.992 1.00 2.31 H new ATOM 0 HD13 LEU A 35 7.427 -3.821 -4.066 1.00 2.31 H new ATOM 0 HD21 LEU A 35 7.395 -2.768 -6.955 1.00 1.65 H new ATOM 0 HD22 LEU A 35 6.500 -1.994 -5.625 1.00 1.65 H new ATOM 0 HD23 LEU A 35 7.652 -1.044 -6.593 1.00 1.65 H new ATOM 536 N VAL A 36 8.011 0.494 -1.694 1.00 1.67 N ATOM 537 CA VAL A 36 8.459 1.362 -0.611 1.00 1.92 C ATOM 538 C VAL A 36 7.800 0.967 0.711 1.00 2.27 C ATOM 539 O VAL A 36 8.399 1.097 1.777 1.00 2.56 O ATOM 540 CB VAL A 36 8.156 2.843 -0.917 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.566 3.731 0.249 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.862 3.277 -2.192 1.00 1.96 C ATOM 0 H VAL A 36 7.505 0.975 -2.438 1.00 1.67 H new ATOM 0 HA VAL A 36 9.538 1.239 -0.523 1.00 1.92 H new ATOM 0 HB VAL A 36 7.081 2.949 -1.063 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.343 4.771 0.010 1.00 2.44 H new ATOM 0 HG12 VAL A 36 8.014 3.437 1.142 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.635 3.622 0.431 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.638 4.324 -2.394 1.00 1.96 H new ATOM 0 HG22 VAL A 36 9.938 3.153 -2.072 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.517 2.665 -3.025 1.00 1.96 H new ATOM 552 N CYS A 37 6.562 0.486 0.629 1.00 2.30 N ATOM 553 CA CYS A 37 5.819 0.068 1.814 1.00 2.78 C ATOM 554 C CYS A 37 6.315 -1.287 2.331 1.00 3.05 C ATOM 555 O CYS A 37 6.067 -1.647 3.481 1.00 3.55 O ATOM 556 CB CYS A 37 4.321 -0.012 1.495 1.00 2.92 C ATOM 557 SG CYS A 37 3.314 1.297 2.269 1.00 2.70 S ATOM 0 H CYS A 37 6.052 0.376 -0.247 1.00 2.30 H new ATOM 0 HA CYS A 37 5.984 0.811 2.594 1.00 2.78 H new ATOM 0 HB2 CYS A 37 4.189 0.037 0.414 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.944 -0.982 1.819 1.00 2.92 H new ATOM 562 N ASN A 38 7.015 -2.031 1.475 1.00 2.91 N ATOM 563 CA ASN A 38 7.528 -3.348 1.846 1.00 3.45 C ATOM 564 C ASN A 38 8.828 -3.263 2.648 1.00 3.36 C ATOM 565 O ASN A 38 9.122 -4.148 3.451 1.00 3.83 O ATOM 566 CB ASN A 38 7.747 -4.202 0.596 1.00 3.70 C ATOM 567 CG ASN A 38 6.443 -4.664 -0.024 1.00 3.92 C ATOM 568 OD1 ASN A 38 5.405 -4.022 0.132 1.00 4.18 O ATOM 569 ND2 ASN A 38 6.490 -5.787 -0.733 1.00 4.10 N ATOM 0 H ASN A 38 7.239 -1.744 0.522 1.00 2.91 H new ATOM 0 HA ASN A 38 6.778 -3.814 2.485 1.00 3.45 H new ATOM 0 HB2 ASN A 38 8.312 -3.628 -0.138 1.00 3.70 H new ATOM 0 HB3 ASN A 38 8.351 -5.071 0.855 1.00 3.70 H new ATOM 0 HD21 ASN A 38 5.644 -6.148 -1.173 1.00 4.10 H new ATOM 0 HD22 ASN A 38 7.372 -6.288 -0.837 1.00 4.10 H new ATOM 576 N ARG A 39 9.606 -2.205 2.435 1.00 2.85 N ATOM 577 CA ARG A 39 10.873 -2.047 3.148 1.00 2.71 C ATOM 578 C ARG A 39 10.675 -1.359 4.499 1.00 2.32 C ATOM 579 O ARG A 39 11.613 -1.241 5.288 1.00 2.32 O ATOM 580 CB ARG A 39 11.860 -1.245 2.298 1.00 2.85 C ATOM 581 CG ARG A 39 12.179 -1.895 0.961 1.00 3.52 C ATOM 582 CD ARG A 39 13.161 -1.059 0.155 1.00 4.09 C ATOM 583 NE ARG A 39 14.431 -0.881 0.855 1.00 4.53 N ATOM 584 CZ ARG A 39 15.461 -0.198 0.359 1.00 5.23 C ATOM 585 NH1 ARG A 39 15.376 0.370 -0.837 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 16.580 -0.084 1.061 1.00 5.96 N ATOM 0 H ARG A 39 9.386 -1.452 1.783 1.00 2.85 H new ATOM 0 HA ARG A 39 11.276 -3.043 3.332 1.00 2.71 H new ATOM 0 HB2 ARG A 39 11.450 -0.251 2.121 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.786 -1.113 2.858 1.00 2.85 H new ATOM 0 HG2 ARG A 39 12.597 -2.888 1.128 1.00 3.52 H new ATOM 0 HG3 ARG A 39 11.259 -2.028 0.391 1.00 3.52 H new ATOM 0 HD2 ARG A 39 13.341 -1.539 -0.807 1.00 4.09 H new ATOM 0 HD3 ARG A 39 12.722 -0.083 -0.053 1.00 4.09 H new ATOM 0 HE ARG A 39 14.535 -1.304 1.777 1.00 4.53 H new ATOM 0 HH11 ARG A 39 14.518 0.285 -1.382 1.00 5.50 H new ATOM 0 HH12 ARG A 39 16.168 0.892 -1.211 1.00 5.50 H new ATOM 0 HH21 ARG A 39 16.652 -0.519 1.981 1.00 5.96 H new ATOM 0 HH22 ARG A 39 17.369 0.439 0.681 1.00 5.96 H new ATOM 600 N CYS A 40 9.454 -0.908 4.758 1.00 2.21 N ATOM 601 CA CYS A 40 9.124 -0.246 6.015 1.00 2.26 C ATOM 602 C CYS A 40 8.986 -1.282 7.139 1.00 2.61 C ATOM 603 O CYS A 40 8.236 -2.250 7.010 1.00 2.77 O ATOM 604 CB CYS A 40 7.845 0.572 5.811 1.00 2.34 C ATOM 605 SG CYS A 40 6.900 1.006 7.308 1.00 1.86 S ATOM 0 H CYS A 40 8.671 -0.989 4.110 1.00 2.21 H new ATOM 0 HA CYS A 40 9.922 0.433 6.315 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.111 1.496 5.297 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.188 0.014 5.144 1.00 2.34 H new ATOM 610 N PRO A 41 9.712 -1.087 8.259 1.00 2.99 N ATOM 611 CA PRO A 41 9.698 -2.015 9.403 1.00 3.58 C ATOM 612 C PRO A 41 8.305 -2.520 9.780 1.00 3.72 C ATOM 613 O PRO A 41 8.173 -3.587 10.379 1.00 4.42 O ATOM 614 CB PRO A 41 10.288 -1.171 10.528 1.00 4.16 C ATOM 615 CG PRO A 41 11.235 -0.254 9.837 1.00 3.79 C ATOM 616 CD PRO A 41 10.609 0.062 8.504 1.00 3.10 C ATOM 0 HA PRO A 41 10.249 -2.929 9.181 1.00 3.58 H new ATOM 0 HB2 PRO A 41 9.514 -0.618 11.059 1.00 4.16 H new ATOM 0 HB3 PRO A 41 10.799 -1.791 11.265 1.00 4.16 H new ATOM 0 HG2 PRO A 41 11.393 0.654 10.419 1.00 3.79 H new ATOM 0 HG3 PRO A 41 12.210 -0.724 9.709 1.00 3.79 H new ATOM 0 HD2 PRO A 41 10.058 1.002 8.533 1.00 3.10 H new ATOM 0 HD3 PRO A 41 11.361 0.158 7.721 1.00 3.10 H new ATOM 624 N VAL A 42 7.275 -1.752 9.438 1.00 3.42 N ATOM 625 CA VAL A 42 5.890 -2.123 9.740 1.00 3.71 C ATOM 626 C VAL A 42 5.530 -1.799 11.187 1.00 3.72 C ATOM 627 O VAL A 42 6.353 -1.938 12.092 1.00 4.29 O ATOM 628 CB VAL A 42 5.614 -3.619 9.474 1.00 4.48 C ATOM 629 CG1 VAL A 42 4.129 -3.920 9.613 1.00 4.82 C ATOM 630 CG2 VAL A 42 6.119 -4.021 8.097 1.00 5.23 C ATOM 0 H VAL A 42 7.371 -0.862 8.948 1.00 3.42 H new ATOM 0 HA VAL A 42 5.266 -1.531 9.070 1.00 3.71 H new ATOM 0 HB VAL A 42 6.153 -4.206 10.218 1.00 4.48 H new ATOM 0 HG11 VAL A 42 3.953 -4.979 9.422 1.00 4.82 H new ATOM 0 HG12 VAL A 42 3.801 -3.674 10.623 1.00 4.82 H new ATOM 0 HG13 VAL A 42 3.568 -3.323 8.894 1.00 4.82 H new ATOM 0 HG21 VAL A 42 5.915 -5.078 7.929 1.00 5.23 H new ATOM 0 HG22 VAL A 42 5.611 -3.428 7.336 1.00 5.23 H new ATOM 0 HG23 VAL A 42 7.193 -3.845 8.038 1.00 5.23 H new ATOM 640 N THR A 43 4.291 -1.365 11.390 1.00 3.43 N ATOM 641 CA THR A 43 3.799 -1.001 12.716 1.00 3.73 C ATOM 642 C THR A 43 2.432 -1.585 12.998 1.00 3.66 C ATOM 643 O THR A 43 1.778 -2.147 12.114 1.00 3.29 O ATOM 644 CB THR A 43 3.684 0.519 12.895 1.00 3.96 C ATOM 645 OG1 THR A 43 2.773 1.060 11.931 1.00 3.69 O ATOM 646 CG2 THR A 43 5.029 1.188 12.762 1.00 4.50 C ATOM 0 H THR A 43 3.602 -1.256 10.646 1.00 3.43 H new ATOM 0 HA THR A 43 4.535 -1.408 13.410 1.00 3.73 H new ATOM 0 HB THR A 43 3.306 0.712 13.899 1.00 3.96 H new ATOM 0 HG1 THR A 43 3.136 0.931 11.030 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.915 2.264 12.894 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.706 0.799 13.523 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.440 0.985 11.773 1.00 4.50 H new ATOM 654 N THR A 44 2.002 -1.438 14.245 1.00 4.35 N ATOM 655 CA THR A 44 0.692 -1.901 14.651 1.00 4.63 C ATOM 656 C THR A 44 -0.350 -1.287 13.728 1.00 3.94 C ATOM 657 O THR A 44 -1.426 -1.847 13.528 1.00 4.00 O ATOM 658 CB THR A 44 0.377 -1.518 16.111 1.00 5.70 C ATOM 659 OG1 THR A 44 1.389 -2.035 16.983 1.00 6.41 O ATOM 660 CG2 THR A 44 -0.982 -2.056 16.532 1.00 6.27 C ATOM 0 H THR A 44 2.546 -1.001 14.989 1.00 4.35 H new ATOM 0 HA THR A 44 0.674 -2.989 14.584 1.00 4.63 H new ATOM 0 HB THR A 44 0.357 -0.430 16.180 1.00 5.70 H new ATOM 0 HG1 THR A 44 1.182 -1.786 17.908 1.00 6.41 H new ATOM 0 HG21 THR A 44 -1.181 -1.773 17.566 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.755 -1.639 15.886 1.00 6.27 H new ATOM 0 HG23 THR A 44 -0.986 -3.143 16.447 1.00 6.27 H new ATOM 668 N GLU A 45 -0.019 -0.118 13.168 1.00 3.59 N ATOM 669 CA GLU A 45 -0.916 0.556 12.238 1.00 3.30 C ATOM 670 C GLU A 45 -1.203 -0.367 11.063 1.00 2.69 C ATOM 671 O GLU A 45 -2.335 -0.469 10.589 1.00 2.95 O ATOM 672 CB GLU A 45 -0.278 1.853 11.724 1.00 3.58 C ATOM 673 CG GLU A 45 -1.155 2.615 10.745 1.00 3.98 C ATOM 674 CD GLU A 45 -2.483 3.029 11.351 1.00 4.30 C ATOM 675 OE1 GLU A 45 -2.557 4.143 11.911 1.00 4.58 O ATOM 676 OE2 GLU A 45 -3.447 2.240 11.265 1.00 4.71 O1- ATOM 0 H GLU A 45 0.857 0.373 13.344 1.00 3.59 H new ATOM 0 HA GLU A 45 -1.844 0.802 12.754 1.00 3.30 H new ATOM 0 HB2 GLU A 45 -0.050 2.498 12.573 1.00 3.58 H new ATOM 0 HB3 GLU A 45 0.670 1.615 11.241 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -0.624 3.503 10.402 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -1.338 1.994 9.868 1.00 3.98 H new ATOM 683 N CYS A 46 -0.153 -1.040 10.608 1.00 2.29 N ATOM 684 CA CYS A 46 -0.253 -1.972 9.497 1.00 2.34 C ATOM 685 C CYS A 46 -1.036 -3.217 9.900 1.00 2.72 C ATOM 686 O CYS A 46 -1.888 -3.695 9.149 1.00 3.24 O ATOM 687 CB CYS A 46 1.145 -2.363 9.021 1.00 2.42 C ATOM 688 SG CYS A 46 1.413 -2.112 7.241 1.00 2.25 S ATOM 0 H CYS A 46 0.786 -0.954 10.998 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.787 -1.482 8.683 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.883 -1.782 9.575 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.320 -3.412 9.261 1.00 2.42 H new ATOM 693 N LEU A 47 -0.744 -3.738 11.088 1.00 2.97 N ATOM 694 CA LEU A 47 -1.426 -4.933 11.582 1.00 3.78 C ATOM 695 C LEU A 47 -2.906 -4.655 11.800 1.00 4.19 C ATOM 696 O LEU A 47 -3.763 -5.451 11.417 1.00 4.73 O ATOM 697 CB LEU A 47 -0.797 -5.416 12.892 1.00 4.40 C ATOM 698 CG LEU A 47 0.618 -5.982 12.771 1.00 4.55 C ATOM 699 CD1 LEU A 47 1.603 -4.880 12.424 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.023 -6.674 14.064 1.00 5.05 C ATOM 0 H LEU A 47 -0.044 -3.355 11.724 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.317 -5.713 10.829 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -0.778 -4.583 13.595 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.441 -6.182 13.323 1.00 4.40 H new ATOM 0 HG LEU A 47 0.630 -6.718 11.967 1.00 4.55 H new ATOM 0 HD11 LEU A 47 2.605 -5.300 12.342 1.00 4.85 H new ATOM 0 HD12 LEU A 47 1.321 -4.426 11.474 1.00 4.85 H new ATOM 0 HD13 LEU A 47 1.591 -4.121 13.207 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.033 -7.072 13.963 1.00 5.05 H new ATOM 0 HD22 LEU A 47 0.996 -5.957 14.884 1.00 5.05 H new ATOM 0 HD23 LEU A 47 0.331 -7.490 14.272 1.00 5.05 H new ATOM 712 N SER A 48 -3.195 -3.517 12.415 1.00 4.20 N ATOM 713 CA SER A 48 -4.571 -3.121 12.687 1.00 4.87 C ATOM 714 C SER A 48 -5.354 -2.970 11.391 1.00 4.81 C ATOM 715 O SER A 48 -6.547 -3.268 11.331 1.00 5.48 O ATOM 716 CB SER A 48 -4.605 -1.812 13.477 1.00 5.23 C ATOM 717 OG SER A 48 -3.935 -1.947 14.717 1.00 5.85 O ATOM 0 H SER A 48 -2.494 -2.850 12.736 1.00 4.20 H new ATOM 0 HA SER A 48 -5.038 -3.904 13.285 1.00 4.87 H new ATOM 0 HB2 SER A 48 -4.139 -1.019 12.893 1.00 5.23 H new ATOM 0 HB3 SER A 48 -5.639 -1.515 13.650 1.00 5.23 H new ATOM 0 HG SER A 48 -2.978 -2.086 14.558 1.00 5.85 H new ATOM 723 N TRP A 49 -4.670 -2.507 10.358 1.00 4.23 N ATOM 724 CA TRP A 49 -5.290 -2.315 9.053 1.00 4.59 C ATOM 725 C TRP A 49 -5.684 -3.657 8.449 1.00 4.95 C ATOM 726 O TRP A 49 -6.772 -3.806 7.894 1.00 5.71 O ATOM 727 CB TRP A 49 -4.337 -1.574 8.112 1.00 4.34 C ATOM 728 CG TRP A 49 -4.921 -1.313 6.758 1.00 5.19 C ATOM 729 CD1 TRP A 49 -4.814 -2.108 5.652 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.703 -0.180 6.364 1.00 5.86 C ATOM 731 NE1 TRP A 49 -5.482 -1.538 4.596 1.00 6.60 N ATOM 732 CE2 TRP A 49 -6.036 -0.354 5.007 1.00 6.66 C ATOM 733 CE3 TRP A 49 -6.155 0.964 7.028 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.800 0.575 4.303 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -6.913 1.884 6.327 1.00 7.03 C ATOM 736 CH2 TRP A 49 -7.229 1.684 4.978 1.00 7.67 C ATOM 0 H TRP A 49 -3.682 -2.256 10.396 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.189 -1.713 9.185 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.055 -0.625 8.567 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.423 -2.158 7.999 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -4.282 -3.047 5.614 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -5.554 -1.932 3.658 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -5.917 1.126 8.069 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -7.044 0.424 3.262 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -7.267 2.772 6.829 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -7.824 2.421 4.460 1.00 7.67 H new ATOM 747 N ALA A 50 -4.787 -4.632 8.561 1.00 4.62 N ATOM 748 CA ALA A 50 -5.042 -5.967 8.036 1.00 5.25 C ATOM 749 C ALA A 50 -6.231 -6.604 8.741 1.00 5.86 C ATOM 750 O ALA A 50 -7.038 -7.293 8.120 1.00 6.61 O ATOM 751 CB ALA A 50 -3.805 -6.839 8.185 1.00 5.08 C ATOM 0 H ALA A 50 -3.878 -4.522 9.010 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.280 -5.880 6.976 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -4.011 -7.833 7.788 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -2.977 -6.393 7.634 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.539 -6.917 9.239 1.00 5.08 H new ATOM 757 N LEU A 51 -6.337 -6.365 10.045 1.00 5.70 N ATOM 758 CA LEU A 51 -7.434 -6.914 10.830 1.00 6.44 C ATOM 759 C LEU A 51 -8.760 -6.306 10.397 1.00 6.99 C ATOM 760 O LEU A 51 -9.801 -6.965 10.428 1.00 7.73 O ATOM 761 CB LEU A 51 -7.202 -6.661 12.321 1.00 6.49 C ATOM 762 CG LEU A 51 -5.963 -7.338 12.908 1.00 6.39 C ATOM 763 CD1 LEU A 51 -5.828 -7.014 14.388 1.00 6.17 C ATOM 764 CD2 LEU A 51 -6.028 -8.843 12.695 1.00 6.43 C ATOM 0 H LEU A 51 -5.678 -5.797 10.577 1.00 5.70 H new ATOM 0 HA LEU A 51 -7.472 -7.990 10.658 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -7.121 -5.586 12.483 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -8.079 -7.001 12.872 1.00 6.49 H new ATOM 0 HG LEU A 51 -5.083 -6.954 12.391 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.941 -7.504 14.788 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -5.736 -5.936 14.517 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -6.710 -7.369 14.920 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -5.138 -9.309 13.119 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.916 -9.242 13.186 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -6.076 -9.058 11.627 1.00 6.43 H new ATOM 776 N ASN A 52 -8.710 -5.046 9.993 1.00 6.71 N ATOM 777 CA ASN A 52 -9.903 -4.335 9.546 1.00 7.39 C ATOM 778 C ASN A 52 -10.369 -4.855 8.191 1.00 7.94 C ATOM 779 O ASN A 52 -11.559 -4.821 7.876 1.00 8.70 O ATOM 780 CB ASN A 52 -9.626 -2.831 9.460 1.00 7.10 C ATOM 781 CG ASN A 52 -9.182 -2.237 10.785 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.352 -1.328 10.819 1.00 7.08 O ATOM 783 ND2 ASN A 52 -9.736 -2.737 11.885 1.00 7.21 N ATOM 0 H ASN A 52 -7.854 -4.491 9.965 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.694 -4.510 10.275 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.856 -2.650 8.710 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.527 -2.319 9.121 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -9.477 -2.367 12.800 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -10.420 -3.490 11.814 1.00 7.21 H new ATOM 790 N THR A 53 -9.423 -5.336 7.397 1.00 7.71 N ATOM 791 CA THR A 53 -9.728 -5.865 6.072 1.00 8.40 C ATOM 792 C THR A 53 -9.687 -7.392 6.055 1.00 8.70 C ATOM 793 O THR A 53 -9.963 -8.017 5.033 1.00 9.31 O ATOM 794 CB THR A 53 -8.737 -5.332 5.024 1.00 8.44 C ATOM 795 OG1 THR A 53 -7.437 -5.890 5.248 1.00 7.93 O ATOM 796 CG2 THR A 53 -8.658 -3.816 5.093 1.00 8.38 C ATOM 0 H THR A 53 -8.435 -5.372 7.647 1.00 7.71 H new ATOM 0 HA THR A 53 -10.736 -5.532 5.825 1.00 8.40 H new ATOM 0 HB THR A 53 -9.090 -5.625 4.035 1.00 8.44 H new ATOM 0 HG1 THR A 53 -6.813 -5.546 4.575 1.00 7.93 H new ATOM 0 HG21 THR A 53 -7.952 -3.454 4.345 1.00 8.38 H new ATOM 0 HG22 THR A 53 -9.643 -3.391 4.899 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.322 -3.514 6.085 1.00 8.38 H new ATOM 804 N GLY A 54 -9.342 -7.985 7.193 1.00 8.39 N ATOM 805 CA GLY A 54 -9.277 -9.432 7.287 1.00 8.75 C ATOM 806 C GLY A 54 -8.074 -10.013 6.566 1.00 8.83 C ATOM 807 O GLY A 54 -8.099 -11.168 6.141 1.00 9.34 O ATOM 0 H GLY A 54 -9.106 -7.489 8.053 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -9.241 -9.722 8.337 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -10.188 -9.860 6.869 1.00 8.75 H new ATOM 811 N GLN A 55 -7.020 -9.216 6.430 1.00 8.43 N ATOM 812 CA GLN A 55 -5.806 -9.666 5.758 1.00 8.55 C ATOM 813 C GLN A 55 -4.788 -10.188 6.769 1.00 7.96 C ATOM 814 O GLN A 55 -4.836 -9.840 7.949 1.00 7.58 O ATOM 815 CB GLN A 55 -5.193 -8.525 4.943 1.00 8.86 C ATOM 816 CG GLN A 55 -6.081 -8.039 3.808 1.00 9.52 C ATOM 817 CD GLN A 55 -6.211 -9.054 2.688 1.00 10.46 C ATOM 818 OE1 GLN A 55 -6.140 -10.262 2.915 1.00 10.94 O ATOM 819 NE2 GLN A 55 -6.400 -8.566 1.467 1.00 10.88 N ATOM 0 H GLN A 55 -6.981 -8.257 6.775 1.00 8.43 H new ATOM 0 HA GLN A 55 -6.075 -10.479 5.084 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -4.979 -7.689 5.609 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -4.240 -8.856 4.531 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -7.071 -7.809 4.201 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -5.674 -7.111 3.406 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -6.453 -7.558 1.323 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -6.492 -9.200 0.673 1.00 10.88 H new ATOM 828 N ASP A 56 -3.871 -11.024 6.297 1.00 7.99 N ATOM 829 CA ASP A 56 -2.841 -11.593 7.160 1.00 7.51 C ATOM 830 C ASP A 56 -1.771 -10.557 7.486 1.00 7.22 C ATOM 831 O ASP A 56 -1.794 -9.441 6.966 1.00 7.41 O ATOM 832 CB ASP A 56 -2.200 -12.811 6.490 1.00 7.78 C ATOM 833 CG ASP A 56 -3.205 -13.908 6.202 1.00 8.18 C ATOM 834 OD1 ASP A 56 -3.804 -13.892 5.105 1.00 8.69 O ATOM 835 OD2 ASP A 56 -3.394 -14.785 7.071 1.00 8.18 O1- ATOM 0 H ASP A 56 -3.819 -11.323 5.323 1.00 7.99 H new ATOM 0 HA ASP A 56 -3.314 -11.906 8.091 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -1.726 -12.502 5.558 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -1.412 -13.203 7.133 1.00 7.78 H new ATOM 840 N SER A 57 -0.835 -10.933 8.351 1.00 6.95 N ATOM 841 CA SER A 57 0.244 -10.035 8.748 1.00 6.82 C ATOM 842 C SER A 57 1.603 -10.621 8.378 1.00 6.34 C ATOM 843 O SER A 57 1.792 -11.838 8.393 1.00 6.22 O ATOM 844 CB SER A 57 0.185 -9.769 10.253 1.00 7.25 C ATOM 845 OG SER A 57 -1.047 -9.169 10.616 1.00 7.82 O ATOM 0 H SER A 57 -0.802 -11.853 8.790 1.00 6.95 H new ATOM 0 HA SER A 57 0.116 -9.094 8.213 1.00 6.82 H new ATOM 0 HB2 SER A 57 0.311 -10.705 10.796 1.00 7.25 H new ATOM 0 HB3 SER A 57 1.010 -9.118 10.543 1.00 7.25 H new ATOM 0 HG SER A 57 -1.061 -9.010 11.583 1.00 7.82 H new ATOM 851 N GLY A 58 2.548 -9.747 8.044 1.00 6.22 N ATOM 852 CA GLY A 58 3.877 -10.196 7.674 1.00 5.88 C ATOM 853 C GLY A 58 4.883 -9.062 7.643 1.00 5.94 C ATOM 854 O GLY A 58 4.737 -8.073 8.362 1.00 5.81 O ATOM 0 H GLY A 58 2.416 -8.736 8.023 1.00 6.22 H new ATOM 0 HA2 GLY A 58 4.211 -10.955 8.381 1.00 5.88 H new ATOM 0 HA3 GLY A 58 3.837 -10.670 6.693 1.00 5.88 H new ATOM 858 N VAL A 59 5.908 -9.206 6.809 1.00 6.39 N ATOM 859 CA VAL A 59 6.942 -8.186 6.686 1.00 6.72 C ATOM 860 C VAL A 59 6.436 -6.983 5.894 1.00 5.91 C ATOM 861 O VAL A 59 6.895 -5.859 6.094 1.00 6.11 O ATOM 862 CB VAL A 59 8.204 -8.746 6.002 1.00 7.80 C ATOM 863 CG1 VAL A 59 9.314 -7.706 5.986 1.00 8.32 C ATOM 864 CG2 VAL A 59 8.665 -10.019 6.694 1.00 8.69 C ATOM 0 H VAL A 59 6.044 -10.019 6.209 1.00 6.39 H new ATOM 0 HA VAL A 59 7.197 -7.869 7.697 1.00 6.72 H new ATOM 0 HB VAL A 59 7.955 -8.990 4.969 1.00 7.80 H new ATOM 0 HG11 VAL A 59 10.196 -8.122 5.499 1.00 8.32 H new ATOM 0 HG12 VAL A 59 8.979 -6.825 5.439 1.00 8.32 H new ATOM 0 HG13 VAL A 59 9.564 -7.425 7.009 1.00 8.32 H new ATOM 0 HG21 VAL A 59 9.557 -10.400 6.197 1.00 8.69 H new ATOM 0 HG22 VAL A 59 8.895 -9.803 7.737 1.00 8.69 H new ATOM 0 HG23 VAL A 59 7.874 -10.767 6.644 1.00 8.69 H new ATOM 874 N TRP A 60 5.489 -7.228 4.995 1.00 5.23 N ATOM 875 CA TRP A 60 4.920 -6.164 4.174 1.00 4.68 C ATOM 876 C TRP A 60 3.396 -6.210 4.201 1.00 3.77 C ATOM 877 O TRP A 60 2.789 -7.215 3.829 1.00 3.70 O ATOM 878 CB TRP A 60 5.420 -6.281 2.733 1.00 5.13 C ATOM 879 CG TRP A 60 5.063 -7.583 2.085 1.00 6.01 C ATOM 880 CD1 TRP A 60 3.909 -7.877 1.415 1.00 6.56 C ATOM 881 CD2 TRP A 60 5.864 -8.770 2.044 1.00 6.74 C ATOM 882 NE1 TRP A 60 3.945 -9.172 0.961 1.00 7.52 N ATOM 883 CE2 TRP A 60 5.134 -9.742 1.334 1.00 7.62 C ATOM 884 CE3 TRP A 60 7.128 -9.104 2.538 1.00 6.96 C ATOM 885 CZ2 TRP A 60 5.627 -11.025 1.106 1.00 8.57 C ATOM 886 CZ3 TRP A 60 7.616 -10.378 2.311 1.00 7.95 C ATOM 887 CH2 TRP A 60 6.867 -11.324 1.600 1.00 8.69 C ATOM 0 H TRP A 60 5.099 -8.153 4.816 1.00 5.23 H new ATOM 0 HA TRP A 60 5.243 -5.209 4.588 1.00 4.68 H new ATOM 0 HB2 TRP A 60 5.003 -5.464 2.144 1.00 5.13 H new ATOM 0 HB3 TRP A 60 6.503 -6.162 2.721 1.00 5.13 H new ATOM 0 HD1 TRP A 60 3.089 -7.191 1.265 1.00 6.56 H new ATOM 0 HE1 TRP A 60 3.206 -9.635 0.432 1.00 7.52 H new ATOM 0 HE3 TRP A 60 7.713 -8.381 3.087 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 5.051 -11.757 0.559 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 8.591 -10.648 2.688 1.00 7.95 H new ATOM 0 HH2 TRP A 60 7.277 -12.310 1.438 1.00 8.69 H new ATOM 898 N GLY A 61 2.783 -5.118 4.645 1.00 3.53 N ATOM 899 CA GLY A 61 1.335 -5.056 4.713 1.00 3.00 C ATOM 900 C GLY A 61 0.804 -3.649 4.523 1.00 2.29 C ATOM 901 O GLY A 61 1.405 -2.841 3.816 1.00 2.56 O ATOM 0 H GLY A 61 3.263 -4.275 4.959 1.00 3.53 H new ATOM 0 HA2 GLY A 61 0.911 -5.707 3.949 1.00 3.00 H new ATOM 0 HA3 GLY A 61 1.003 -5.439 5.678 1.00 3.00 H new ATOM 905 N GLY A 62 -0.327 -3.354 5.157 1.00 2.03 N ATOM 906 CA GLY A 62 -0.920 -2.035 5.043 1.00 1.67 C ATOM 907 C GLY A 62 -1.334 -1.711 3.623 1.00 1.78 C ATOM 908 O GLY A 62 -1.368 -0.545 3.229 1.00 2.57 O ATOM 0 H GLY A 62 -0.843 -4.006 5.748 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -1.791 -1.973 5.696 1.00 1.67 H new ATOM 0 HA3 GLY A 62 -0.207 -1.287 5.391 1.00 1.67 H new ATOM 912 N MET A 63 -1.650 -2.745 2.853 1.00 1.47 N ATOM 913 CA MET A 63 -2.065 -2.563 1.468 1.00 1.74 C ATOM 914 C MET A 63 -3.473 -3.114 1.244 1.00 1.64 C ATOM 915 O MET A 63 -3.813 -4.195 1.726 1.00 1.80 O ATOM 916 CB MET A 63 -1.072 -3.260 0.534 1.00 2.36 C ATOM 917 CG MET A 63 -1.423 -3.135 -0.938 1.00 3.35 C ATOM 918 SD MET A 63 -0.212 -3.934 -2.009 1.00 4.59 S ATOM 919 CE MET A 63 -0.207 -5.591 -1.332 1.00 5.21 C ATOM 0 H MET A 63 -1.627 -3.716 3.163 1.00 1.47 H new ATOM 0 HA MET A 63 -2.079 -1.496 1.248 1.00 1.74 H new ATOM 0 HB2 MET A 63 -0.079 -2.842 0.698 1.00 2.36 H new ATOM 0 HB3 MET A 63 -1.020 -4.317 0.797 1.00 2.36 H new ATOM 0 HG2 MET A 63 -2.404 -3.576 -1.113 1.00 3.35 H new ATOM 0 HG3 MET A 63 -1.496 -2.080 -1.202 1.00 3.35 H new ATOM 0 HE1 MET A 63 0.325 -6.259 -2.009 1.00 5.21 H new ATOM 0 HE2 MET A 63 0.291 -5.586 -0.362 1.00 5.21 H new ATOM 0 HE3 MET A 63 -1.233 -5.938 -1.211 1.00 5.21 H new ATOM 929 N SER A 64 -4.285 -2.361 0.507 1.00 2.06 N ATOM 930 CA SER A 64 -5.649 -2.752 0.209 1.00 2.41 C ATOM 931 C SER A 64 -5.709 -3.695 -0.984 1.00 2.12 C ATOM 932 O SER A 64 -4.746 -3.834 -1.743 1.00 1.74 O ATOM 933 CB SER A 64 -6.507 -1.515 -0.063 1.00 3.08 C ATOM 934 OG SER A 64 -6.051 -0.819 -1.210 1.00 3.03 O ATOM 0 H SER A 64 -4.011 -1.465 0.103 1.00 2.06 H new ATOM 0 HA SER A 64 -6.041 -3.280 1.079 1.00 2.41 H new ATOM 0 HB2 SER A 64 -7.546 -1.813 -0.204 1.00 3.08 H new ATOM 0 HB3 SER A 64 -6.480 -0.853 0.802 1.00 3.08 H new ATOM 0 HG SER A 64 -6.617 -0.034 -1.363 1.00 3.03 H new ATOM 940 N GLU A 65 -6.854 -4.335 -1.139 1.00 2.58 N ATOM 941 CA GLU A 65 -7.071 -5.263 -2.242 1.00 2.63 C ATOM 942 C GLU A 65 -6.966 -4.528 -3.573 1.00 2.32 C ATOM 943 O GLU A 65 -6.451 -5.065 -4.556 1.00 2.22 O ATOM 944 CB GLU A 65 -8.442 -5.935 -2.120 1.00 3.25 C ATOM 945 CG GLU A 65 -8.530 -6.945 -0.987 1.00 3.84 C ATOM 946 CD GLU A 65 -8.351 -6.312 0.380 1.00 4.32 C ATOM 947 OE1 GLU A 65 -9.369 -5.949 1.004 1.00 4.57 O ATOM 948 OE2 GLU A 65 -7.191 -6.180 0.824 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.653 -4.231 -0.514 1.00 2.58 H new ATOM 0 HA GLU A 65 -6.302 -6.035 -2.200 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -9.201 -5.167 -1.970 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -8.676 -6.435 -3.060 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -9.498 -7.445 -1.027 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -7.769 -7.712 -1.130 1.00 3.84 H new ATOM 955 N ASP A 66 -7.454 -3.289 -3.595 1.00 2.33 N ATOM 956 CA ASP A 66 -7.402 -2.474 -4.800 1.00 2.18 C ATOM 957 C ASP A 66 -5.956 -2.227 -5.195 1.00 1.80 C ATOM 958 O ASP A 66 -5.622 -2.145 -6.377 1.00 1.73 O ATOM 959 CB ASP A 66 -8.125 -1.143 -4.580 1.00 2.47 C ATOM 960 CG ASP A 66 -9.602 -1.328 -4.298 1.00 2.95 C ATOM 961 OD1 ASP A 66 -9.967 -1.474 -3.112 1.00 3.41 O ATOM 962 OD2 ASP A 66 -10.395 -1.324 -5.263 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.888 -2.832 -2.793 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.905 -3.009 -5.606 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.662 -0.615 -3.747 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -8.002 -0.516 -5.463 1.00 2.47 H new ATOM 967 N GLU A 67 -5.104 -2.114 -4.187 1.00 1.65 N ATOM 968 CA GLU A 67 -3.681 -1.901 -4.407 1.00 1.46 C ATOM 969 C GLU A 67 -3.073 -3.140 -5.049 1.00 1.50 C ATOM 970 O GLU A 67 -2.211 -3.042 -5.923 1.00 1.58 O ATOM 971 CB GLU A 67 -2.975 -1.582 -3.089 1.00 1.46 C ATOM 972 CG GLU A 67 -3.294 -0.195 -2.553 1.00 1.92 C ATOM 973 CD GLU A 67 -2.693 0.056 -1.184 1.00 2.66 C ATOM 974 OE1 GLU A 67 -3.466 0.183 -0.211 1.00 3.17 O ATOM 975 OE2 GLU A 67 -1.450 0.119 -1.082 1.00 3.32 O1- ATOM 0 H GLU A 67 -5.375 -2.166 -3.205 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.549 -1.051 -5.076 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -3.259 -2.325 -2.344 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -1.898 -1.669 -3.232 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -2.922 0.554 -3.252 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -4.376 -0.071 -2.499 1.00 1.92 H new ATOM 982 N ARG A 68 -3.534 -4.308 -4.609 1.00 1.69 N ATOM 983 CA ARG A 68 -3.054 -5.570 -5.159 1.00 1.98 C ATOM 984 C ARG A 68 -3.370 -5.635 -6.647 1.00 2.02 C ATOM 985 O ARG A 68 -2.588 -6.159 -7.439 1.00 2.19 O ATOM 986 CB ARG A 68 -3.700 -6.753 -4.435 1.00 2.33 C ATOM 987 CG ARG A 68 -3.032 -7.104 -3.115 1.00 2.67 C ATOM 988 CD ARG A 68 -1.635 -7.664 -3.333 1.00 3.03 C ATOM 989 NE ARG A 68 -1.054 -8.184 -2.097 1.00 3.92 N ATOM 990 CZ ARG A 68 0.158 -8.729 -2.019 1.00 4.62 C ATOM 991 NH1 ARG A 68 0.919 -8.827 -3.101 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 0.609 -9.178 -0.856 1.00 5.64 N ATOM 0 H ARG A 68 -4.237 -4.406 -3.876 1.00 1.69 H new ATOM 0 HA ARG A 68 -1.975 -5.626 -5.016 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -4.750 -6.525 -4.251 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -3.673 -7.625 -5.088 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -2.976 -6.215 -2.486 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -3.639 -7.835 -2.581 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -1.675 -8.459 -4.077 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -0.990 -6.883 -3.736 1.00 3.03 H new ATOM 0 HE ARG A 68 -1.610 -8.126 -1.244 1.00 3.92 H new ATOM 0 HH11 ARG A 68 0.576 -8.484 -3.998 1.00 4.63 H new ATOM 0 HH12 ARG A 68 1.847 -9.245 -3.036 1.00 4.63 H new ATOM 0 HH21 ARG A 68 0.027 -9.106 -0.021 1.00 5.64 H new ATOM 0 HH22 ARG A 68 1.538 -9.596 -0.796 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.529 -5.097 -7.017 1.00 1.95 N ATOM 1007 CA ARG A 69 -4.952 -5.071 -8.412 1.00 2.02 C ATOM 1008 C ARG A 69 -4.043 -4.151 -9.220 1.00 1.88 C ATOM 1009 O ARG A 69 -3.704 -4.443 -10.366 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.404 -4.604 -8.522 1.00 2.06 C ATOM 1011 CG ARG A 69 -6.922 -4.555 -9.951 1.00 2.39 C ATOM 1012 CD ARG A 69 -6.863 -5.923 -10.611 1.00 2.79 C ATOM 1013 NE ARG A 69 -7.671 -6.911 -9.899 1.00 3.21 N ATOM 1014 CZ ARG A 69 -8.962 -7.132 -10.141 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -9.605 -6.425 -11.063 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -9.614 -8.059 -9.454 1.00 4.43 N ATOM 0 H ARG A 69 -5.192 -4.673 -6.368 1.00 1.95 H new ATOM 0 HA ARG A 69 -4.880 -6.081 -8.815 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -7.037 -5.272 -7.938 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.492 -3.612 -8.078 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.950 -4.192 -9.955 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -6.331 -3.845 -10.529 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -7.212 -5.844 -11.641 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -5.828 -6.262 -10.650 1.00 2.79 H new ATOM 0 HE ARG A 69 -7.218 -7.465 -9.172 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -9.110 -5.707 -11.592 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -10.594 -6.600 -11.242 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -9.127 -8.602 -8.741 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -10.603 -8.229 -9.638 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.650 -3.040 -8.606 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.775 -2.069 -9.253 1.00 1.64 C ATOM 1032 C ALA A 70 -1.450 -2.713 -9.635 1.00 1.79 C ATOM 1033 O ALA A 70 -0.922 -2.493 -10.726 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.539 -0.893 -8.325 1.00 1.49 C ATOM 0 H ALA A 70 -3.925 -2.789 -7.656 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.258 -1.714 -10.164 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -1.885 -0.170 -8.813 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.492 -0.419 -8.089 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.071 -1.244 -7.405 1.00 1.49 H new ATOM 1040 N LEU A 71 -0.928 -3.516 -8.721 1.00 1.82 N ATOM 1041 CA LEU A 71 0.338 -4.213 -8.932 1.00 2.05 C ATOM 1042 C LEU A 71 0.184 -5.281 -10.010 1.00 2.34 C ATOM 1043 O LEU A 71 1.011 -5.388 -10.921 1.00 2.55 O ATOM 1044 CB LEU A 71 0.808 -4.848 -7.618 1.00 2.08 C ATOM 1045 CG LEU A 71 2.212 -5.463 -7.643 1.00 2.34 C ATOM 1046 CD1 LEU A 71 2.212 -6.779 -8.406 1.00 3.12 C ATOM 1047 CD2 LEU A 71 3.211 -4.492 -8.254 1.00 2.12 C ATOM 0 H LEU A 71 -1.363 -3.704 -7.818 1.00 1.82 H new ATOM 0 HA LEU A 71 1.085 -3.493 -9.265 1.00 2.05 H new ATOM 0 HB2 LEU A 71 0.778 -4.088 -6.837 1.00 2.08 H new ATOM 0 HB3 LEU A 71 0.096 -5.624 -7.335 1.00 2.08 H new ATOM 0 HG LEU A 71 2.512 -5.665 -6.615 1.00 2.34 H new ATOM 0 HD11 LEU A 71 3.219 -7.197 -8.411 1.00 3.12 H new ATOM 0 HD12 LEU A 71 1.531 -7.479 -7.923 1.00 3.12 H new ATOM 0 HD13 LEU A 71 1.887 -6.605 -9.432 1.00 3.12 H new ATOM 0 HD21 LEU A 71 4.202 -4.947 -8.263 1.00 2.12 H new ATOM 0 HD22 LEU A 71 2.911 -4.256 -9.275 1.00 2.12 H new ATOM 0 HD23 LEU A 71 3.237 -3.577 -7.663 1.00 2.12 H new ATOM 1059 N LYS A 72 -0.888 -6.063 -9.909 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.154 -7.122 -10.875 1.00 2.71 C ATOM 1061 C LYS A 72 -1.369 -6.536 -12.262 1.00 2.70 C ATOM 1062 O LYS A 72 -1.051 -7.162 -13.272 1.00 2.97 O ATOM 1063 CB LYS A 72 -2.379 -7.935 -10.451 1.00 2.82 C ATOM 1064 CG LYS A 72 -2.718 -9.073 -11.402 1.00 2.97 C ATOM 1065 CD LYS A 72 -2.031 -10.371 -10.999 1.00 3.44 C ATOM 1066 CE LYS A 72 -0.520 -10.222 -10.963 1.00 4.03 C ATOM 1067 NZ LYS A 72 0.162 -11.526 -10.733 1.00 5.17 N1+ ATOM 0 H LYS A 72 -1.585 -5.982 -9.169 1.00 2.40 H new ATOM 0 HA LYS A 72 -0.288 -7.784 -10.907 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -2.205 -8.345 -9.456 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -3.238 -7.268 -10.376 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -3.797 -9.223 -11.419 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -2.418 -8.802 -12.414 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -2.389 -10.682 -10.018 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -2.302 -11.159 -11.702 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -0.175 -9.793 -11.904 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -0.243 -9.523 -10.174 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 1.192 -11.381 -10.715 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -0.147 -11.924 -9.823 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -0.082 -12.185 -11.500 1.00 5.17 H new ATOM 1081 N ARG A 73 -1.914 -5.329 -12.299 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.165 -4.643 -13.558 1.00 2.46 C ATOM 1083 C ARG A 73 -0.851 -4.202 -14.190 1.00 2.55 C ATOM 1084 O ARG A 73 -0.713 -4.191 -15.414 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.080 -3.436 -13.341 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.543 -3.804 -13.152 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.134 -4.406 -14.417 1.00 2.75 C ATOM 1088 NE ARG A 73 -6.546 -4.742 -14.256 1.00 2.78 N ATOM 1089 CZ ARG A 73 -7.298 -5.270 -15.218 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.776 -5.525 -16.412 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -8.575 -5.544 -14.988 1.00 3.93 N ATOM 0 H ARG A 73 -2.191 -4.804 -11.470 1.00 2.43 H new ATOM 0 HA ARG A 73 -2.664 -5.337 -14.234 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -2.737 -2.884 -12.466 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -2.991 -2.765 -14.196 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -4.637 -4.515 -12.331 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -5.109 -2.916 -12.871 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -5.021 -3.701 -15.241 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -4.576 -5.303 -14.686 1.00 2.75 H new ATOM 0 HE ARG A 73 -6.982 -4.561 -13.352 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -5.794 -5.316 -16.595 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -7.357 -5.930 -17.146 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -8.981 -5.350 -14.073 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -9.151 -5.949 -15.726 1.00 3.93 H new ATOM 1105 N ARG A 74 0.114 -3.839 -13.349 1.00 2.47 N ATOM 1106 CA ARG A 74 1.420 -3.407 -13.834 1.00 2.62 C ATOM 1107 C ARG A 74 2.152 -4.571 -14.493 1.00 2.91 C ATOM 1108 O ARG A 74 2.758 -4.416 -15.554 1.00 3.11 O ATOM 1109 CB ARG A 74 2.267 -2.852 -12.689 1.00 2.56 C ATOM 1110 CG ARG A 74 3.617 -2.320 -13.142 1.00 2.63 C ATOM 1111 CD ARG A 74 4.500 -1.957 -11.960 1.00 3.24 C ATOM 1112 NE ARG A 74 4.843 -3.126 -11.155 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.867 -3.167 -10.305 1.00 4.48 C ATOM 1114 NH1 ARG A 74 6.649 -2.107 -10.145 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.111 -4.274 -9.615 1.00 5.14 N ATOM 0 H ARG A 74 0.016 -3.836 -12.334 1.00 2.47 H new ATOM 0 HA ARG A 74 1.263 -2.618 -14.570 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.717 -2.052 -12.194 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.423 -3.637 -11.949 1.00 2.56 H new ATOM 0 HG2 ARG A 74 4.118 -3.070 -13.754 1.00 2.63 H new ATOM 0 HG3 ARG A 74 3.470 -1.442 -13.771 1.00 2.63 H new ATOM 0 HD2 ARG A 74 5.414 -1.485 -12.321 1.00 3.24 H new ATOM 0 HD3 ARG A 74 3.988 -1.225 -11.336 1.00 3.24 H new ATOM 0 HE ARG A 74 4.264 -3.960 -11.249 1.00 3.74 H new ATOM 0 HH11 ARG A 74 6.467 -1.255 -10.675 1.00 4.89 H new ATOM 0 HH12 ARG A 74 7.432 -2.145 -9.492 1.00 4.89 H new ATOM 0 HH21 ARG A 74 5.514 -5.092 -9.736 1.00 5.14 H new ATOM 0 HH22 ARG A 74 6.895 -4.306 -8.964 1.00 5.14 H new ATOM 1129 N ASN A 75 2.092 -5.736 -13.855 1.00 2.97 N ATOM 1130 CA ASN A 75 2.747 -6.927 -14.384 1.00 3.31 C ATOM 1131 C ASN A 75 2.005 -7.460 -15.605 1.00 3.49 C ATOM 1132 O ASN A 75 2.612 -8.034 -16.510 1.00 3.76 O ATOM 1133 CB ASN A 75 2.831 -8.012 -13.308 1.00 3.37 C ATOM 1134 CG ASN A 75 3.804 -7.653 -12.202 1.00 3.32 C ATOM 1135 OD1 ASN A 75 3.434 -7.017 -11.215 1.00 3.40 O ATOM 1136 ND2 ASN A 75 5.058 -8.061 -12.362 1.00 3.55 N ATOM 0 H ASN A 75 1.598 -5.880 -12.974 1.00 2.97 H new ATOM 0 HA ASN A 75 3.756 -6.650 -14.688 1.00 3.31 H new ATOM 0 HB2 ASN A 75 1.842 -8.173 -12.880 1.00 3.37 H new ATOM 0 HB3 ASN A 75 3.137 -8.952 -13.767 1.00 3.37 H new ATOM 0 HD21 ASN A 75 5.758 -7.849 -11.651 1.00 3.55 H new ATOM 0 HD22 ASN A 75 5.321 -8.586 -13.196 1.00 3.55 H new ATOM 1143 N ALA A 76 0.691 -7.266 -15.625 1.00 3.38 N ATOM 1144 CA ALA A 76 -0.133 -7.727 -16.735 1.00 3.59 C ATOM 1145 C ALA A 76 -0.255 -6.653 -17.811 1.00 4.38 C ATOM 1146 O ALA A 76 -0.045 -5.469 -17.546 1.00 4.92 O ATOM 1147 CB ALA A 76 -1.510 -8.136 -16.236 1.00 3.28 C ATOM 0 H ALA A 76 0.174 -6.792 -14.884 1.00 3.38 H new ATOM 0 HA ALA A 76 0.353 -8.596 -17.179 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -2.115 -8.478 -17.076 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -1.409 -8.942 -15.509 1.00 3.28 H new ATOM 0 HB3 ALA A 76 -1.995 -7.281 -15.764 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.755 1.150 6.689 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.373 -0.149 6.719 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.417 2.553 6.953 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 3.139 1.358 4.506 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.131 1.355 5.501 1.00 10.48 S HETATM 1159 S2 SF4 A 101 4.107 3.085 5.587 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.079 -0.507 5.286 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.298 1.074 8.412 1.00 9.54 S