USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot -149:sc= -1.51 USER MOD Set 1.2: A 39 CYS SG : rot 107:sc= -0.956 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -7.98! C(o=-18!,f=-17!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -7.63! C(o=-18!,f=-16!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.142) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 90:sc= -0.124 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.577 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.233 K(o=-0.23,f=-0.77) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -8.15! C(o=-8.1!,f=-5.9!) USER MOD Single : A 55 THR OG1 : rot 180:sc= -1.92! USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.586 7.563 5.839 1.00 0.00 N ATOM 93 CA ILE A 20 -5.182 7.070 5.838 1.00 0.00 C ATOM 94 C ILE A 20 -4.770 6.717 4.411 1.00 0.00 C ATOM 95 O ILE A 20 -3.648 6.938 4.003 1.00 0.00 O ATOM 96 CB ILE A 20 -5.082 5.824 6.717 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.056 5.954 7.891 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.654 5.687 7.249 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.867 7.316 8.562 1.00 0.00 C ATOM 0 HA ILE A 20 -4.522 7.846 6.227 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.334 4.941 6.130 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.082 5.849 7.539 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.883 5.155 8.611 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.583 4.798 7.876 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.961 5.597 6.412 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.399 6.568 7.838 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.560 7.409 9.398 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.844 7.403 8.928 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.062 8.108 7.839 1.00 0.00 H new ATOM 111 N ASP A 21 -5.673 6.167 3.651 1.00 0.00 N ATOM 112 CA ASP A 21 -5.341 5.792 2.248 1.00 0.00 C ATOM 113 C ASP A 21 -5.311 7.048 1.377 1.00 0.00 C ATOM 114 O ASP A 21 -4.555 7.140 0.431 1.00 0.00 O ATOM 115 CB ASP A 21 -6.398 4.824 1.713 1.00 0.00 C ATOM 116 CG ASP A 21 -6.101 3.410 2.220 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.332 2.719 1.572 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.645 3.045 3.248 1.00 0.00 O ATOM 0 H ASP A 21 -6.629 5.960 3.940 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.363 5.310 2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.390 5.137 2.038 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.400 4.838 0.623 1.00 0.00 H new ATOM 123 N LYS A 22 -6.126 8.017 1.688 1.00 0.00 N ATOM 124 CA LYS A 22 -6.139 9.264 0.874 1.00 0.00 C ATOM 125 C LYS A 22 -4.980 10.167 1.304 1.00 0.00 C ATOM 126 O LYS A 22 -4.832 11.273 0.824 1.00 0.00 O ATOM 127 CB LYS A 22 -7.466 10.001 1.079 1.00 0.00 C ATOM 128 CG LYS A 22 -7.760 10.124 2.574 1.00 0.00 C ATOM 129 CD LYS A 22 -8.870 11.157 2.790 1.00 0.00 C ATOM 130 CE LYS A 22 -8.313 12.562 2.554 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.373 13.422 1.955 1.00 0.00 N ATOM 0 H LYS A 22 -6.782 8.000 2.469 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.029 9.008 -0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.417 10.991 0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.273 9.462 0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.064 9.158 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.859 10.424 3.110 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.699 10.964 2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.264 11.076 3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.970 12.992 3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.449 12.516 1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.995 14.377 1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.680 13.014 1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.184 13.475 2.603 1.00 0.00 H new ATOM 145 N TYR A 23 -4.154 9.704 2.204 1.00 0.00 N ATOM 146 CA TYR A 23 -3.006 10.537 2.657 1.00 0.00 C ATOM 147 C TYR A 23 -1.760 9.658 2.765 1.00 0.00 C ATOM 148 O TYR A 23 -0.784 10.019 3.392 1.00 0.00 O ATOM 149 CB TYR A 23 -3.324 11.151 4.021 1.00 0.00 C ATOM 150 CG TYR A 23 -4.107 12.426 3.824 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.691 13.361 2.868 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.248 12.674 4.595 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.416 14.544 2.683 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.975 13.858 4.409 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.559 14.792 3.453 1.00 0.00 C ATOM 156 OH TYR A 23 -6.274 15.958 3.271 1.00 0.00 O ATOM 0 H TYR A 23 -4.226 8.786 2.644 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.827 11.337 1.939 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.898 10.448 4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.401 11.357 4.564 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.810 13.169 2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.568 11.954 5.333 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.094 15.265 1.947 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.856 14.050 5.003 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.038 15.972 3.884 1.00 0.00 H new ATOM 166 N VAL A 24 -1.788 8.506 2.156 1.00 0.00 N ATOM 167 CA VAL A 24 -0.611 7.599 2.215 1.00 0.00 C ATOM 168 C VAL A 24 -0.178 7.246 0.789 1.00 0.00 C ATOM 169 O VAL A 24 -0.921 6.649 0.035 1.00 0.00 O ATOM 170 CB VAL A 24 -0.990 6.327 2.978 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.846 5.421 2.089 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.281 5.582 3.391 1.00 0.00 C ATOM 0 H VAL A 24 -2.579 8.153 1.618 1.00 0.00 H new ATOM 0 HA VAL A 24 0.214 8.091 2.730 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.560 6.599 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.112 4.518 2.639 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.754 5.949 1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.282 5.150 1.196 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.012 4.676 3.934 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.852 5.315 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.886 6.223 4.032 1.00 0.00 H new ATOM 182 N LYS A 25 1.014 7.617 0.408 1.00 0.00 N ATOM 183 CA LYS A 25 1.482 7.306 -0.972 1.00 0.00 C ATOM 184 C LYS A 25 2.477 6.145 -0.929 1.00 0.00 C ATOM 185 O LYS A 25 3.669 6.341 -0.802 1.00 0.00 O ATOM 186 CB LYS A 25 2.159 8.541 -1.571 1.00 0.00 C ATOM 187 CG LYS A 25 1.248 9.160 -2.632 1.00 0.00 C ATOM 188 CD LYS A 25 1.891 9.005 -4.012 1.00 0.00 C ATOM 189 CE LYS A 25 1.566 10.230 -4.870 1.00 0.00 C ATOM 190 NZ LYS A 25 2.588 11.288 -4.631 1.00 0.00 N ATOM 0 H LYS A 25 1.682 8.121 0.991 1.00 0.00 H new ATOM 0 HA LYS A 25 0.629 7.025 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.369 9.269 -0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.116 8.265 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.273 8.674 -2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.082 10.215 -2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.971 8.895 -3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.523 8.101 -4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.551 9.955 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.573 10.606 -4.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.257 12.188 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.738 11.401 -3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.483 11.015 -5.084 1.00 0.00 H new ATOM 204 N GLU A 26 1.996 4.936 -1.038 1.00 0.00 N ATOM 205 CA GLU A 26 2.915 3.763 -1.008 1.00 0.00 C ATOM 206 C GLU A 26 3.614 3.637 -2.362 1.00 0.00 C ATOM 207 O GLU A 26 3.060 3.121 -3.312 1.00 0.00 O ATOM 208 CB GLU A 26 2.111 2.492 -0.725 1.00 0.00 C ATOM 209 CG GLU A 26 0.906 2.429 -1.664 1.00 0.00 C ATOM 210 CD GLU A 26 0.730 0.996 -2.173 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.732 0.366 -2.466 1.00 0.00 O ATOM 212 OE2 GLU A 26 -0.404 0.554 -2.258 1.00 0.00 O ATOM 0 H GLU A 26 1.007 4.710 -1.146 1.00 0.00 H new ATOM 0 HA GLU A 26 3.660 3.900 -0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.740 1.613 -0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.777 2.484 0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.006 2.754 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.050 3.109 -2.503 1.00 0.00 H new ATOM 219 N MET A 27 4.826 4.108 -2.459 1.00 0.00 N ATOM 220 CA MET A 27 5.558 4.020 -3.754 1.00 0.00 C ATOM 221 C MET A 27 6.040 2.580 -3.980 1.00 0.00 C ATOM 222 O MET A 27 6.676 2.000 -3.116 1.00 0.00 O ATOM 223 CB MET A 27 6.763 4.961 -3.715 1.00 0.00 C ATOM 224 CG MET A 27 6.753 5.856 -4.955 1.00 0.00 C ATOM 225 SD MET A 27 8.068 7.091 -4.819 1.00 0.00 S ATOM 226 CE MET A 27 7.012 8.500 -4.405 1.00 0.00 C ATOM 0 H MET A 27 5.341 4.550 -1.698 1.00 0.00 H new ATOM 0 HA MET A 27 4.893 4.307 -4.568 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.732 5.572 -2.813 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.687 4.384 -3.678 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.897 5.254 -5.852 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.786 6.349 -5.053 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.628 9.390 -4.273 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.298 8.669 -5.211 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.473 8.292 -3.481 1.00 0.00 H new ATOM 236 N PRO A 28 5.735 2.046 -5.140 1.00 0.00 N ATOM 237 CA PRO A 28 6.129 0.674 -5.503 1.00 0.00 C ATOM 238 C PRO A 28 7.633 0.615 -5.749 1.00 0.00 C ATOM 239 O PRO A 28 8.212 -0.444 -5.887 1.00 0.00 O ATOM 240 CB PRO A 28 5.328 0.386 -6.777 1.00 0.00 C ATOM 241 CG PRO A 28 4.952 1.762 -7.370 1.00 0.00 C ATOM 242 CD PRO A 28 4.995 2.762 -6.200 1.00 0.00 C ATOM 0 HA PRO A 28 5.925 -0.061 -4.725 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.919 -0.195 -7.485 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.436 -0.198 -6.552 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.651 2.051 -8.155 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.960 1.733 -7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.499 3.686 -6.484 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.992 3.034 -5.871 1.00 0.00 H new ATOM 250 N ASP A 29 8.275 1.750 -5.775 1.00 0.00 N ATOM 251 CA ASP A 29 9.744 1.768 -5.975 1.00 0.00 C ATOM 252 C ASP A 29 10.410 1.725 -4.601 1.00 0.00 C ATOM 253 O ASP A 29 11.552 2.105 -4.440 1.00 0.00 O ATOM 254 CB ASP A 29 10.153 3.048 -6.708 1.00 0.00 C ATOM 255 CG ASP A 29 9.402 4.240 -6.114 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.477 4.423 -4.910 1.00 0.00 O ATOM 257 OD2 ASP A 29 8.765 4.951 -6.874 1.00 0.00 O ATOM 0 H ASP A 29 7.841 2.666 -5.666 1.00 0.00 H new ATOM 0 HA ASP A 29 10.054 0.911 -6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.228 3.202 -6.620 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.930 2.958 -7.771 1.00 0.00 H new ATOM 262 N LYS A 30 9.683 1.278 -3.604 1.00 0.00 N ATOM 263 CA LYS A 30 10.236 1.208 -2.224 1.00 0.00 C ATOM 264 C LYS A 30 10.306 2.613 -1.632 1.00 0.00 C ATOM 265 O LYS A 30 11.369 3.150 -1.397 1.00 0.00 O ATOM 266 CB LYS A 30 11.630 0.570 -2.238 1.00 0.00 C ATOM 267 CG LYS A 30 11.541 -0.852 -1.682 1.00 0.00 C ATOM 268 CD LYS A 30 12.639 -1.715 -2.308 1.00 0.00 C ATOM 269 CE LYS A 30 12.120 -2.338 -3.606 1.00 0.00 C ATOM 270 NZ LYS A 30 13.137 -3.288 -4.139 1.00 0.00 N ATOM 0 H LYS A 30 8.719 0.956 -3.694 1.00 0.00 H new ATOM 0 HA LYS A 30 9.582 0.590 -1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.024 0.551 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.320 1.164 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.649 -0.837 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.561 -1.278 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.522 -1.109 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.942 -2.497 -1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.180 -2.859 -3.422 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.914 -1.559 -4.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.787 -3.713 -5.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.023 -2.778 -4.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.312 -4.038 -3.440 1.00 0.00 H new ATOM 284 N THR A 31 9.172 3.211 -1.387 1.00 0.00 N ATOM 285 CA THR A 31 9.162 4.579 -0.805 1.00 0.00 C ATOM 286 C THR A 31 7.802 4.849 -0.163 1.00 0.00 C ATOM 287 O THR A 31 6.917 4.018 -0.185 1.00 0.00 O ATOM 288 CB THR A 31 9.421 5.607 -1.903 1.00 0.00 C ATOM 289 OG1 THR A 31 10.355 5.080 -2.836 1.00 0.00 O ATOM 290 CG2 THR A 31 9.981 6.890 -1.284 1.00 0.00 C ATOM 0 H THR A 31 8.252 2.809 -1.566 1.00 0.00 H new ATOM 0 HA THR A 31 9.943 4.656 -0.049 1.00 0.00 H new ATOM 0 HB THR A 31 8.486 5.833 -2.415 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.875 4.607 -3.548 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.165 7.623 -2.070 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.262 7.295 -0.572 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.916 6.668 -0.769 1.00 0.00 H new ATOM 298 N PHE A 32 7.628 6.009 0.406 1.00 0.00 N ATOM 299 CA PHE A 32 6.327 6.340 1.052 1.00 0.00 C ATOM 300 C PHE A 32 6.206 7.858 1.175 1.00 0.00 C ATOM 301 O PHE A 32 7.179 8.546 1.406 1.00 0.00 O ATOM 302 CB PHE A 32 6.272 5.711 2.446 1.00 0.00 C ATOM 303 CG PHE A 32 5.587 4.369 2.365 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.193 4.288 2.470 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.344 3.205 2.182 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.556 3.043 2.394 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.708 1.961 2.105 1.00 0.00 C ATOM 308 CZ PHE A 32 4.314 1.880 2.211 1.00 0.00 C ATOM 0 H PHE A 32 8.333 6.745 0.452 1.00 0.00 H new ATOM 0 HA PHE A 32 5.507 5.950 0.449 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.280 5.593 2.844 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.733 6.366 3.131 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.609 5.186 2.610 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.419 3.268 2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.481 2.980 2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.292 1.064 1.964 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.823 0.920 2.152 1.00 0.00 H new ATOM 318 N GLU A 33 5.026 8.392 1.016 1.00 0.00 N ATOM 319 CA GLU A 33 4.870 9.869 1.120 1.00 0.00 C ATOM 320 C GLU A 33 3.538 10.218 1.785 1.00 0.00 C ATOM 321 O GLU A 33 2.498 10.221 1.156 1.00 0.00 O ATOM 322 CB GLU A 33 4.910 10.483 -0.280 1.00 0.00 C ATOM 323 CG GLU A 33 4.847 12.008 -0.169 1.00 0.00 C ATOM 324 CD GLU A 33 6.266 12.579 -0.181 1.00 0.00 C ATOM 325 OE1 GLU A 33 7.139 11.931 -0.733 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.454 13.655 0.363 1.00 0.00 O ATOM 0 H GLU A 33 4.170 7.874 0.820 1.00 0.00 H new ATOM 0 HA GLU A 33 5.684 10.267 1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.822 10.182 -0.795 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.073 10.116 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.271 12.420 -0.997 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.335 12.296 0.750 1.00 0.00 H new ATOM 333 N CYS A 34 3.566 10.531 3.051 1.00 0.00 N ATOM 334 CA CYS A 34 2.309 10.902 3.757 1.00 0.00 C ATOM 335 C CYS A 34 1.757 12.182 3.123 1.00 0.00 C ATOM 336 O CYS A 34 2.250 13.267 3.362 1.00 0.00 O ATOM 337 CB CYS A 34 2.624 11.141 5.233 1.00 0.00 C ATOM 338 SG CYS A 34 1.094 11.297 6.187 1.00 0.00 S ATOM 0 H CYS A 34 4.407 10.546 3.628 1.00 0.00 H new ATOM 0 HA CYS A 34 1.569 10.106 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.220 10.316 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.222 12.046 5.342 1.00 0.00 H new ATOM 0 HG CYS A 34 1.289 12.098 7.192 1.00 0.00 H new ATOM 343 N LEU A 35 0.755 12.060 2.297 1.00 0.00 N ATOM 344 CA LEU A 35 0.188 13.261 1.620 1.00 0.00 C ATOM 345 C LEU A 35 -0.589 14.136 2.609 1.00 0.00 C ATOM 346 O LEU A 35 -1.170 15.132 2.228 1.00 0.00 O ATOM 347 CB LEU A 35 -0.753 12.813 0.500 1.00 0.00 C ATOM 348 CG LEU A 35 -0.038 11.804 -0.399 1.00 0.00 C ATOM 349 CD1 LEU A 35 -1.058 10.817 -0.971 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.653 12.544 -1.545 1.00 0.00 C ATOM 0 H LEU A 35 0.303 11.177 2.061 1.00 0.00 H new ATOM 0 HA LEU A 35 1.012 13.847 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.651 12.365 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.073 13.675 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 35 0.705 11.260 0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.548 10.098 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.552 10.290 -0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.802 11.360 -1.554 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.163 11.826 -2.187 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.091 13.087 -2.128 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.380 13.247 -1.138 1.00 0.00 H new ATOM 362 N PHE A 36 -0.615 13.794 3.869 1.00 0.00 N ATOM 363 CA PHE A 36 -1.371 14.647 4.831 1.00 0.00 C ATOM 364 C PHE A 36 -0.859 16.087 4.734 1.00 0.00 C ATOM 365 O PHE A 36 0.327 16.311 4.596 1.00 0.00 O ATOM 366 CB PHE A 36 -1.160 14.132 6.252 1.00 0.00 C ATOM 367 CG PHE A 36 -1.908 15.017 7.222 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.357 16.237 7.633 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.146 14.606 7.721 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.049 17.044 8.543 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.837 15.411 8.632 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.289 16.631 9.044 1.00 0.00 C ATOM 0 H PHE A 36 -0.155 12.976 4.269 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.433 14.613 4.589 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.513 13.104 6.334 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.097 14.125 6.494 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.399 16.555 7.248 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.570 13.665 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.626 17.986 8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.794 15.091 9.018 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.822 17.253 9.748 1.00 0.00 H new ATOM 382 N PRO A 37 -1.769 17.025 4.813 1.00 0.00 N ATOM 383 CA PRO A 37 -1.432 18.455 4.738 1.00 0.00 C ATOM 384 C PRO A 37 -0.826 18.921 6.057 1.00 0.00 C ATOM 385 O PRO A 37 -1.503 19.053 7.056 1.00 0.00 O ATOM 386 CB PRO A 37 -2.778 19.132 4.467 1.00 0.00 C ATOM 387 CG PRO A 37 -3.865 18.145 4.956 1.00 0.00 C ATOM 388 CD PRO A 37 -3.210 16.751 4.989 1.00 0.00 C ATOM 0 HA PRO A 37 -0.694 18.688 3.970 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.849 20.082 4.996 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.898 19.348 3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.227 18.426 5.945 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.725 18.153 4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.406 16.241 5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.594 16.111 4.194 1.00 0.00 H new ATOM 396 N GLY A 38 0.452 19.153 6.066 1.00 0.00 N ATOM 397 CA GLY A 38 1.129 19.587 7.314 1.00 0.00 C ATOM 398 C GLY A 38 2.188 18.545 7.662 1.00 0.00 C ATOM 399 O GLY A 38 3.119 18.806 8.398 1.00 0.00 O ATOM 0 H GLY A 38 1.063 19.060 5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.588 20.566 7.178 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.408 19.683 8.125 1.00 0.00 H new ATOM 403 N CYS A 39 2.051 17.361 7.124 1.00 0.00 N ATOM 404 CA CYS A 39 3.049 16.294 7.408 1.00 0.00 C ATOM 405 C CYS A 39 4.383 16.668 6.760 1.00 0.00 C ATOM 406 O CYS A 39 4.451 17.551 5.927 1.00 0.00 O ATOM 407 CB CYS A 39 2.561 14.971 6.820 1.00 0.00 C ATOM 408 SG CYS A 39 3.552 13.611 7.486 1.00 0.00 S ATOM 0 H CYS A 39 1.291 17.089 6.501 1.00 0.00 H new ATOM 0 HA CYS A 39 3.176 16.191 8.486 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.509 14.820 7.061 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.639 14.993 5.733 1.00 0.00 H new ATOM 0 HG CYS A 39 2.840 12.931 8.335 1.00 0.00 H new ATOM 413 N THR A 40 5.443 16.004 7.127 1.00 0.00 N ATOM 414 CA THR A 40 6.765 16.323 6.523 1.00 0.00 C ATOM 415 C THR A 40 7.716 15.142 6.725 1.00 0.00 C ATOM 416 O THR A 40 8.908 15.315 6.884 1.00 0.00 O ATOM 417 CB THR A 40 7.347 17.568 7.196 1.00 0.00 C ATOM 418 OG1 THR A 40 6.319 18.247 7.904 1.00 0.00 O ATOM 419 CG2 THR A 40 7.937 18.496 6.134 1.00 0.00 C ATOM 0 H THR A 40 5.451 15.255 7.819 1.00 0.00 H new ATOM 0 HA THR A 40 6.641 16.512 5.457 1.00 0.00 H new ATOM 0 HB THR A 40 8.132 17.271 7.892 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.691 19.044 8.337 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.351 19.382 6.615 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.726 17.974 5.593 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.155 18.794 5.436 1.00 0.00 H new ATOM 427 N LYS A 41 7.202 13.941 6.725 1.00 0.00 N ATOM 428 CA LYS A 41 8.089 12.760 6.923 1.00 0.00 C ATOM 429 C LYS A 41 7.744 11.667 5.908 1.00 0.00 C ATOM 430 O LYS A 41 6.621 11.209 5.827 1.00 0.00 O ATOM 431 CB LYS A 41 7.901 12.216 8.341 1.00 0.00 C ATOM 432 CG LYS A 41 9.044 12.708 9.231 1.00 0.00 C ATOM 433 CD LYS A 41 9.446 11.600 10.206 1.00 0.00 C ATOM 434 CE LYS A 41 8.203 11.081 10.932 1.00 0.00 C ATOM 435 NZ LYS A 41 8.452 11.077 12.401 1.00 0.00 N ATOM 0 H LYS A 41 6.213 13.728 6.597 1.00 0.00 H new ATOM 0 HA LYS A 41 9.126 13.064 6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.944 12.546 8.745 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.882 11.126 8.324 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.898 12.995 8.618 1.00 0.00 H new ATOM 0 HG3 LYS A 41 8.734 13.596 9.781 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.932 10.786 9.668 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.169 11.981 10.928 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.344 11.710 10.700 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.963 10.074 10.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.608 10.724 12.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.261 10.459 12.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.661 12.044 12.720 1.00 0.00 H new ATOM 449 N THR A 42 8.708 11.240 5.137 1.00 0.00 N ATOM 450 CA THR A 42 8.453 10.168 4.133 1.00 0.00 C ATOM 451 C THR A 42 9.150 8.885 4.588 1.00 0.00 C ATOM 452 O THR A 42 10.050 8.917 5.403 1.00 0.00 O ATOM 453 CB THR A 42 9.007 10.599 2.774 1.00 0.00 C ATOM 454 OG1 THR A 42 10.410 10.373 2.744 1.00 0.00 O ATOM 455 CG2 THR A 42 8.720 12.084 2.548 1.00 0.00 C ATOM 0 H THR A 42 9.666 11.590 5.160 1.00 0.00 H new ATOM 0 HA THR A 42 7.381 9.992 4.044 1.00 0.00 H new ATOM 0 HB THR A 42 8.528 10.018 1.986 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.767 10.647 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.116 12.388 1.579 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.644 12.254 2.570 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.196 12.670 3.334 1.00 0.00 H new ATOM 463 N PHE A 43 8.746 7.752 4.078 1.00 0.00 N ATOM 464 CA PHE A 43 9.397 6.480 4.505 1.00 0.00 C ATOM 465 C PHE A 43 9.709 5.608 3.285 1.00 0.00 C ATOM 466 O PHE A 43 9.700 6.068 2.160 1.00 0.00 O ATOM 467 CB PHE A 43 8.458 5.722 5.442 1.00 0.00 C ATOM 468 CG PHE A 43 7.718 6.708 6.314 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.675 7.472 5.777 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.073 6.858 7.661 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.988 8.386 6.586 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.387 7.772 8.469 1.00 0.00 C ATOM 473 CZ PHE A 43 6.344 8.536 7.931 1.00 0.00 C ATOM 0 H PHE A 43 8.000 7.652 3.390 1.00 0.00 H new ATOM 0 HA PHE A 43 10.328 6.714 5.021 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.750 5.128 4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.026 5.027 6.061 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.400 7.357 4.739 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.877 6.268 8.076 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.183 8.975 6.172 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.662 7.888 9.507 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.814 9.241 8.554 1.00 0.00 H new ATOM 483 N LYS A 44 9.991 4.350 3.504 1.00 0.00 N ATOM 484 CA LYS A 44 10.310 3.440 2.366 1.00 0.00 C ATOM 485 C LYS A 44 10.115 1.984 2.809 1.00 0.00 C ATOM 486 O LYS A 44 10.606 1.570 3.839 1.00 0.00 O ATOM 487 CB LYS A 44 11.766 3.663 1.934 1.00 0.00 C ATOM 488 CG LYS A 44 12.283 2.440 1.168 1.00 0.00 C ATOM 489 CD LYS A 44 13.605 2.787 0.483 1.00 0.00 C ATOM 490 CE LYS A 44 14.739 1.994 1.135 1.00 0.00 C ATOM 491 NZ LYS A 44 14.724 0.594 0.624 1.00 0.00 N ATOM 0 H LYS A 44 10.014 3.913 4.425 1.00 0.00 H new ATOM 0 HA LYS A 44 9.648 3.651 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.835 4.551 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.389 3.843 2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.424 1.603 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.549 2.125 0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.548 2.554 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.800 3.856 0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.698 2.463 0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.624 1.998 2.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.495 0.054 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.813 0.150 0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.854 0.600 -0.408 1.00 0.00 H new ATOM 505 N ARG A 45 9.406 1.208 2.032 1.00 0.00 N ATOM 506 CA ARG A 45 9.180 -0.221 2.396 1.00 0.00 C ATOM 507 C ARG A 45 8.904 -0.333 3.897 1.00 0.00 C ATOM 508 O ARG A 45 9.752 -0.741 4.665 1.00 0.00 O ATOM 509 CB ARG A 45 10.425 -1.039 2.046 1.00 0.00 C ATOM 510 CG ARG A 45 10.121 -2.531 2.206 1.00 0.00 C ATOM 511 CD ARG A 45 10.116 -3.203 0.832 1.00 0.00 C ATOM 512 NE ARG A 45 10.528 -4.629 0.973 1.00 0.00 N ATOM 513 CZ ARG A 45 10.801 -5.338 -0.089 1.00 0.00 C ATOM 514 NH1 ARG A 45 11.439 -4.797 -1.092 1.00 0.00 N ATOM 515 NH2 ARG A 45 10.437 -6.590 -0.149 1.00 0.00 N ATOM 0 H ARG A 45 8.972 1.504 1.158 1.00 0.00 H new ATOM 0 HA ARG A 45 8.323 -0.603 1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.735 -0.828 1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.253 -0.755 2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.868 -2.998 2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.154 -2.666 2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.121 -3.143 0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.796 -2.682 0.158 1.00 0.00 H new ATOM 0 HE ARG A 45 10.597 -5.051 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.725 -3.819 -1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.651 -5.353 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.939 -7.014 0.634 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.650 -7.144 -0.979 1.00 0.00 H new ATOM 529 N ARG A 46 7.724 0.026 4.322 1.00 0.00 N ATOM 530 CA ARG A 46 7.399 -0.063 5.772 1.00 0.00 C ATOM 531 C ARG A 46 5.905 0.194 5.978 1.00 0.00 C ATOM 532 O ARG A 46 5.343 1.124 5.433 1.00 0.00 O ATOM 533 CB ARG A 46 8.211 0.982 6.539 1.00 0.00 C ATOM 534 CG ARG A 46 9.080 0.283 7.587 1.00 0.00 C ATOM 535 CD ARG A 46 9.354 1.240 8.747 1.00 0.00 C ATOM 536 NE ARG A 46 10.785 1.654 8.722 1.00 0.00 N ATOM 537 CZ ARG A 46 11.356 2.092 9.809 1.00 0.00 C ATOM 538 NH1 ARG A 46 11.207 1.442 10.931 1.00 0.00 N ATOM 539 NH2 ARG A 46 12.075 3.180 9.777 1.00 0.00 N ATOM 0 H ARG A 46 6.972 0.377 3.728 1.00 0.00 H new ATOM 0 HA ARG A 46 7.647 -1.058 6.141 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.838 1.549 5.850 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.543 1.695 7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.577 -0.613 7.952 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.020 -0.039 7.139 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.710 2.116 8.670 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.121 0.755 9.695 1.00 0.00 H new ATOM 0 HE ARG A 46 11.318 1.595 7.854 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.644 0.592 10.957 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.654 1.784 11.782 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.191 3.689 8.901 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.521 3.522 10.628 1.00 0.00 H new ATOM 553 N TYR A 47 5.258 -0.623 6.763 1.00 0.00 N ATOM 554 CA TYR A 47 3.801 -0.429 7.007 1.00 0.00 C ATOM 555 C TYR A 47 3.625 0.178 8.390 1.00 0.00 C ATOM 556 O TYR A 47 2.604 0.012 9.028 1.00 0.00 O ATOM 557 CB TYR A 47 3.058 -1.771 6.977 1.00 0.00 C ATOM 558 CG TYR A 47 4.032 -2.903 6.766 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.707 -3.024 5.550 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.259 -3.827 7.792 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.612 -4.074 5.353 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.164 -4.878 7.599 1.00 0.00 C ATOM 563 CZ TYR A 47 5.840 -5.002 6.379 1.00 0.00 C ATOM 564 OH TYR A 47 6.732 -6.038 6.186 1.00 0.00 O ATOM 0 H TYR A 47 5.676 -1.418 7.247 1.00 0.00 H new ATOM 0 HA TYR A 47 3.397 0.219 6.230 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.518 -1.916 7.912 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.317 -1.766 6.178 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.531 -2.308 4.761 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.737 -3.730 8.732 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.134 -4.169 4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.340 -5.592 8.390 1.00 0.00 H new ATOM 0 HH TYR A 47 6.774 -6.589 6.995 1.00 0.00 H new ATOM 574 N ASN A 48 4.612 0.875 8.864 1.00 0.00 N ATOM 575 CA ASN A 48 4.495 1.479 10.208 1.00 0.00 C ATOM 576 C ASN A 48 4.167 2.959 10.050 1.00 0.00 C ATOM 577 O ASN A 48 3.680 3.606 10.958 1.00 0.00 O ATOM 578 CB ASN A 48 5.815 1.314 10.964 1.00 0.00 C ATOM 579 CG ASN A 48 5.945 -0.130 11.451 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.002 -0.698 11.963 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.084 -0.753 11.314 1.00 0.00 N ATOM 0 H ASN A 48 5.492 1.051 8.379 1.00 0.00 H new ATOM 0 HA ASN A 48 3.704 0.984 10.772 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.653 1.567 10.314 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.850 1.999 11.811 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.181 -1.716 11.637 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.877 -0.277 10.884 1.00 0.00 H new ATOM 588 N ILE A 49 4.420 3.496 8.890 1.00 0.00 N ATOM 589 CA ILE A 49 4.111 4.934 8.660 1.00 0.00 C ATOM 590 C ILE A 49 2.591 5.078 8.559 1.00 0.00 C ATOM 591 O ILE A 49 2.027 6.095 8.910 1.00 0.00 O ATOM 592 CB ILE A 49 4.821 5.462 7.380 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.805 5.815 6.285 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.796 4.419 6.830 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.126 4.545 5.776 1.00 0.00 C ATOM 0 H ILE A 49 4.826 3.004 8.094 1.00 0.00 H new ATOM 0 HA ILE A 49 4.483 5.536 9.489 1.00 0.00 H new ATOM 0 HB ILE A 49 5.368 6.361 7.664 1.00 0.00 H new ATOM 0 HG12 ILE A 49 3.058 6.504 6.679 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.307 6.324 5.462 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.281 4.810 5.935 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.551 4.194 7.583 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.252 3.509 6.579 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.406 4.803 4.999 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.877 3.871 5.365 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.609 4.053 6.600 1.00 0.00 H new ATOM 607 N ARG A 50 1.921 4.056 8.094 1.00 0.00 N ATOM 608 CA ARG A 50 0.440 4.129 7.990 1.00 0.00 C ATOM 609 C ARG A 50 -0.121 4.448 9.372 1.00 0.00 C ATOM 610 O ARG A 50 -0.954 5.317 9.533 1.00 0.00 O ATOM 611 CB ARG A 50 -0.109 2.787 7.503 1.00 0.00 C ATOM 612 CG ARG A 50 0.363 2.535 6.069 1.00 0.00 C ATOM 613 CD ARG A 50 -0.597 1.564 5.380 1.00 0.00 C ATOM 614 NE ARG A 50 -0.025 1.147 4.069 1.00 0.00 N ATOM 615 CZ ARG A 50 -0.819 0.821 3.086 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.630 1.708 2.581 1.00 0.00 N ATOM 617 NH2 ARG A 50 -0.800 -0.394 2.609 1.00 0.00 N ATOM 0 H ARG A 50 2.337 3.178 7.783 1.00 0.00 H new ATOM 0 HA ARG A 50 0.149 4.903 7.280 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.232 1.984 8.156 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.198 2.791 7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.405 3.475 5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.372 2.123 6.074 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.763 0.691 6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.567 2.039 5.231 1.00 0.00 H new ATOM 0 HE ARG A 50 0.986 1.116 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.644 2.657 2.954 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.250 1.453 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.165 -1.087 3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -1.420 -0.650 1.841 1.00 0.00 H new ATOM 631 N SER A 51 0.349 3.763 10.381 1.00 0.00 N ATOM 632 CA SER A 51 -0.136 4.046 11.756 1.00 0.00 C ATOM 633 C SER A 51 0.322 5.452 12.140 1.00 0.00 C ATOM 634 O SER A 51 -0.362 6.173 12.836 1.00 0.00 O ATOM 635 CB SER A 51 0.448 3.027 12.733 1.00 0.00 C ATOM 636 OG SER A 51 0.281 3.500 14.062 1.00 0.00 O ATOM 0 H SER A 51 1.046 3.022 10.309 1.00 0.00 H new ATOM 0 HA SER A 51 -1.223 3.978 11.794 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.049 2.064 12.612 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.505 2.868 12.522 1.00 0.00 H new ATOM 0 HG SER A 51 0.654 2.847 14.691 1.00 0.00 H new ATOM 642 N HIS A 52 1.476 5.848 11.672 1.00 0.00 N ATOM 643 CA HIS A 52 1.980 7.214 11.989 1.00 0.00 C ATOM 644 C HIS A 52 0.908 8.225 11.588 1.00 0.00 C ATOM 645 O HIS A 52 0.616 9.158 12.310 1.00 0.00 O ATOM 646 CB HIS A 52 3.303 7.460 11.217 1.00 0.00 C ATOM 647 CG HIS A 52 3.319 8.830 10.571 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.231 9.809 10.932 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.513 9.405 9.619 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.944 10.914 10.216 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.901 10.721 9.402 1.00 0.00 N ATOM 0 H HIS A 52 2.090 5.284 11.084 1.00 0.00 H new ATOM 0 HA HIS A 52 2.185 7.319 13.054 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.147 7.368 11.900 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.428 6.694 10.452 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.982 9.711 11.615 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.698 8.908 9.114 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.490 11.843 10.291 1.00 0.00 H new ATOM 659 N ILE A 53 0.316 8.040 10.448 1.00 0.00 N ATOM 660 CA ILE A 53 -0.740 8.984 10.008 1.00 0.00 C ATOM 661 C ILE A 53 -1.913 8.864 10.973 1.00 0.00 C ATOM 662 O ILE A 53 -2.254 9.795 11.673 1.00 0.00 O ATOM 663 CB ILE A 53 -1.207 8.613 8.590 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.005 8.372 7.676 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.046 9.744 8.008 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.498 8.067 6.260 1.00 0.00 C ATOM 0 H ILE A 53 0.517 7.277 9.802 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.355 10.004 9.999 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.802 7.702 8.654 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.641 9.250 7.667 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.592 7.541 8.052 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.373 9.475 7.004 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.917 9.913 8.641 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.448 10.654 7.963 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.357 7.895 5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.127 7.177 6.277 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.076 8.912 5.886 1.00 0.00 H new ATOM 678 N GLN A 54 -2.519 7.709 11.016 1.00 0.00 N ATOM 679 CA GLN A 54 -3.673 7.491 11.931 1.00 0.00 C ATOM 680 C GLN A 54 -3.418 8.190 13.260 1.00 0.00 C ATOM 681 O GLN A 54 -4.336 8.636 13.918 1.00 0.00 O ATOM 682 CB GLN A 54 -3.859 5.991 12.172 1.00 0.00 C ATOM 683 CG GLN A 54 -5.158 5.524 11.514 1.00 0.00 C ATOM 684 CD GLN A 54 -4.855 4.378 10.546 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.594 3.416 10.476 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.793 4.441 9.791 1.00 0.00 N ATOM 0 H GLN A 54 -2.261 6.900 10.451 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.574 7.902 11.475 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.013 5.439 11.763 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.887 5.785 13.242 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.866 5.194 12.275 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.626 6.351 10.980 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.173 5.249 9.850 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.583 3.683 9.142 1.00 0.00 H new ATOM 695 N THR A 55 -2.184 8.300 13.664 1.00 0.00 N ATOM 696 CA THR A 55 -1.911 8.986 14.951 1.00 0.00 C ATOM 697 C THR A 55 -2.042 10.487 14.744 1.00 0.00 C ATOM 698 O THR A 55 -2.714 11.172 15.489 1.00 0.00 O ATOM 699 CB THR A 55 -0.500 8.644 15.438 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.021 7.507 14.734 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.535 8.341 16.937 1.00 0.00 C ATOM 0 H THR A 55 -1.366 7.950 13.166 1.00 0.00 H new ATOM 0 HA THR A 55 -2.626 8.655 15.704 1.00 0.00 H new ATOM 0 HB THR A 55 0.163 9.490 15.256 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.883 7.287 15.043 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.470 8.098 17.283 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.903 9.214 17.476 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.197 7.495 17.122 1.00 0.00 H new ATOM 709 N HIS A 56 -1.415 11.007 13.732 1.00 0.00 N ATOM 710 CA HIS A 56 -1.517 12.456 13.478 1.00 0.00 C ATOM 711 C HIS A 56 -2.613 12.704 12.445 1.00 0.00 C ATOM 712 O HIS A 56 -2.661 13.724 11.787 1.00 0.00 O ATOM 713 CB HIS A 56 -0.143 12.980 13.053 1.00 0.00 C ATOM 714 CG HIS A 56 0.034 13.095 11.564 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.436 14.177 10.834 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.796 12.366 10.699 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.080 14.073 9.591 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.839 12.984 9.458 1.00 0.00 N ATOM 0 H HIS A 56 -0.837 10.487 13.072 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.802 13.004 14.376 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.016 13.959 13.504 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.626 12.317 13.450 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.055 14.913 11.173 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.295 11.440 10.945 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.100 14.786 8.800 1.00 0.00 H new ATOM 726 N LEU A 57 -3.522 11.767 12.343 1.00 0.00 N ATOM 727 CA LEU A 57 -4.669 11.908 11.407 1.00 0.00 C ATOM 728 C LEU A 57 -5.946 11.376 12.076 1.00 0.00 C ATOM 729 O LEU A 57 -7.030 11.516 11.543 1.00 0.00 O ATOM 730 CB LEU A 57 -4.409 11.116 10.127 1.00 0.00 C ATOM 731 CG LEU A 57 -3.963 12.073 9.026 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.451 12.283 9.119 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.318 11.478 7.662 1.00 0.00 C ATOM 0 H LEU A 57 -3.514 10.899 12.879 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.790 12.962 11.158 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.642 10.361 10.302 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.312 10.588 9.822 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.469 13.031 9.145 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.130 12.967 8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.202 12.706 10.092 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.943 11.326 8.998 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.000 12.160 6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.811 10.521 7.540 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.396 11.328 7.600 1.00 0.00 H new