USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 276 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 11 LYS NZ :NH3+ 136:sc= -3.61! (180deg=-4.85!) USER MOD Set 1.2: A 12 GLN : amide:sc= -3.73! C(o=-7.3!,f=-7.5!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.476 (180deg=-0.476) USER MOD Single : A 3 THR OG1 : rot -178:sc= -0.817 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.15 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 20 MET CE :methyl -120:sc= -0.24 (180deg=-0.647) USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= -0.0358 (180deg=-0.354) USER MOD Single : A 25 ASN : amide:sc= 0.107 K(o=0.11,f=-5.8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= 0.413 F(o=-0.45,f=0.41) USER MOD Single : A 32 LYS NZ :NH3+ -116:sc= 0.00298 (180deg=-1.26) USER MOD Single : A 36 TYR OH : rot 103:sc= -1.31! USER MOD Single : A 37 SER OG : rot 57:sc= 0.277 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.974 -1.060 1.826 1.00 1.00 N HETATM 2 CA PCA A 1 2.387 -1.009 0.399 1.00 1.00 C HETATM 3 CB PCA A 1 1.123 -1.419 -0.363 1.00 1.00 C HETATM 4 CG PCA A 1 -0.011 -1.129 0.623 1.00 1.00 C HETATM 5 CD PCA A 1 0.683 -1.129 1.985 1.00 1.00 C HETATM 6 OE PCA A 1 0.096 -1.185 3.046 1.00 1.00 O HETATM 7 C PCA A 1 2.938 0.351 0.007 1.00 1.00 C HETATM 8 O PCA A 1 3.034 1.245 0.822 1.00 1.00 O HETATM 0 H2 PCA A 1 1.605 -2.007 2.047 1.00 1.00 H new HETATM 0 HA PCA A 1 3.218 -1.676 0.169 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.008 -0.847 -1.284 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.149 -2.472 -0.643 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.486 -0.170 0.416 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.791 -1.889 0.571 1.00 1.00 H new ATOM 15 N PHE A 2 3.285 0.481 -1.236 1.00 1.00 N ATOM 16 CA PHE A 2 3.832 1.718 -1.775 1.00 1.00 C ATOM 17 C PHE A 2 2.772 2.610 -2.431 1.00 1.00 C ATOM 18 O PHE A 2 1.825 2.143 -3.034 1.00 1.00 O ATOM 19 CB PHE A 2 4.881 1.264 -2.750 1.00 1.00 C ATOM 20 CG PHE A 2 4.324 0.324 -3.845 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.211 -1.031 -3.631 1.00 1.00 C ATOM 22 CD2 PHE A 2 3.923 0.844 -5.064 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.707 -1.856 -4.614 1.00 1.00 C ATOM 24 CE2 PHE A 2 3.421 0.017 -6.048 1.00 1.00 C ATOM 25 CZ PHE A 2 3.312 -1.329 -5.823 1.00 1.00 C ATOM 0 H PHE A 2 3.201 -0.268 -1.923 1.00 1.00 H new ATOM 0 HA PHE A 2 4.242 2.352 -0.989 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.331 2.137 -3.223 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.675 0.750 -2.208 1.00 1.00 H new ATOM 0 HD1 PHE A 2 4.520 -1.451 -2.685 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.004 1.905 -5.246 1.00 1.00 H new ATOM 0 HE1 PHE A 2 3.622 -2.918 -4.435 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.114 0.432 -6.997 1.00 1.00 H new ATOM 0 HZ PHE A 2 2.917 -1.976 -6.592 1.00 1.00 H new ATOM 35 N THR A 3 3.003 3.886 -2.265 1.00 1.00 N ATOM 36 CA THR A 3 2.114 4.957 -2.816 1.00 1.00 C ATOM 37 C THR A 3 2.994 5.993 -3.517 1.00 1.00 C ATOM 38 O THR A 3 4.191 6.027 -3.297 1.00 1.00 O ATOM 39 CB THR A 3 1.329 5.626 -1.667 1.00 1.00 C ATOM 40 OG1 THR A 3 2.281 5.794 -0.628 1.00 1.00 O ATOM 41 CG2 THR A 3 0.251 4.690 -1.096 1.00 1.00 C ATOM 0 H THR A 3 3.806 4.245 -1.748 1.00 1.00 H new ATOM 0 HA THR A 3 1.401 4.531 -3.522 1.00 1.00 H new ATOM 0 HB THR A 3 0.855 6.541 -2.023 1.00 1.00 H new ATOM 0 HG1 THR A 3 1.843 6.184 0.157 1.00 1.00 H new ATOM 0 HG21 THR A 3 -0.280 5.196 -0.290 1.00 1.00 H new ATOM 0 HG22 THR A 3 -0.454 4.424 -1.884 1.00 1.00 H new ATOM 0 HG23 THR A 3 0.722 3.786 -0.709 1.00 1.00 H new ATOM 49 N ASP A 4 2.376 6.809 -4.334 1.00 1.00 N ATOM 50 CA ASP A 4 3.141 7.859 -5.068 1.00 1.00 C ATOM 51 C ASP A 4 2.512 9.245 -4.835 1.00 1.00 C ATOM 52 O ASP A 4 2.223 9.966 -5.771 1.00 1.00 O ATOM 53 CB ASP A 4 3.137 7.480 -6.561 1.00 1.00 C ATOM 54 CG ASP A 4 4.115 8.380 -7.347 1.00 1.00 C ATOM 55 OD1 ASP A 4 5.301 8.213 -7.120 1.00 1.00 O ATOM 56 OD2 ASP A 4 3.627 9.182 -8.127 1.00 1.00 O ATOM 0 H ASP A 4 1.374 6.792 -4.523 1.00 1.00 H new ATOM 0 HA ASP A 4 4.168 7.914 -4.706 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.421 6.434 -6.678 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.131 7.584 -6.967 1.00 1.00 H new ATOM 61 N VAL A 5 2.320 9.583 -3.581 1.00 1.00 N ATOM 62 CA VAL A 5 1.713 10.915 -3.247 1.00 1.00 C ATOM 63 C VAL A 5 2.772 11.803 -2.574 1.00 1.00 C ATOM 64 O VAL A 5 3.676 11.317 -1.925 1.00 1.00 O ATOM 65 CB VAL A 5 0.508 10.692 -2.301 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.185 12.048 -2.015 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.499 9.726 -2.956 1.00 1.00 C ATOM 0 H VAL A 5 2.555 8.999 -2.778 1.00 1.00 H new ATOM 0 HA VAL A 5 1.368 11.412 -4.153 1.00 1.00 H new ATOM 0 HB VAL A 5 0.862 10.260 -1.365 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.033 11.890 -1.349 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.525 12.727 -1.543 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.535 12.482 -2.951 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.345 9.573 -2.286 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -0.853 10.151 -3.895 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.013 8.770 -3.151 1.00 1.00 H new ATOM 77 N LYS A 6 2.601 13.087 -2.757 1.00 1.00 N ATOM 78 CA LYS A 6 3.531 14.112 -2.187 1.00 1.00 C ATOM 79 C LYS A 6 3.464 14.271 -0.658 1.00 1.00 C ATOM 80 O LYS A 6 2.543 14.877 -0.144 1.00 1.00 O ATOM 81 CB LYS A 6 3.224 15.467 -2.865 1.00 1.00 C ATOM 82 CG LYS A 6 3.482 15.361 -4.386 1.00 1.00 C ATOM 83 CD LYS A 6 3.182 16.719 -5.049 1.00 1.00 C ATOM 84 CE LYS A 6 3.438 16.613 -6.562 1.00 1.00 C ATOM 85 NZ LYS A 6 3.153 17.921 -7.219 1.00 1.00 N ATOM 0 H LYS A 6 1.830 13.481 -3.296 1.00 1.00 H new ATOM 0 HA LYS A 6 4.544 13.766 -2.392 1.00 1.00 H new ATOM 0 HB2 LYS A 6 2.187 15.750 -2.681 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.849 16.250 -2.434 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.517 15.073 -4.572 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.852 14.584 -4.820 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.147 17.007 -4.863 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.812 17.496 -4.615 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.472 16.322 -6.745 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.807 15.835 -6.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.328 17.842 -8.241 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.159 18.181 -7.057 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 3.773 18.653 -6.817 1.00 1.00 H new ATOM 99 N CYS A 7 4.442 13.716 0.014 1.00 1.00 N ATOM 100 CA CYS A 7 4.498 13.806 1.510 1.00 1.00 C ATOM 101 C CYS A 7 5.789 14.495 1.941 1.00 1.00 C ATOM 102 O CYS A 7 6.672 14.767 1.149 1.00 1.00 O ATOM 103 CB CYS A 7 4.492 12.414 2.165 1.00 1.00 C ATOM 104 SG CYS A 7 5.814 11.275 1.678 1.00 1.00 S ATOM 0 H CYS A 7 5.212 13.199 -0.412 1.00 1.00 H new ATOM 0 HA CYS A 7 3.618 14.367 1.826 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.540 12.547 3.246 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.536 11.939 1.944 1.00 1.00 H new ATOM 109 N THR A 8 5.820 14.745 3.220 1.00 1.00 N ATOM 110 CA THR A 8 6.932 15.391 3.912 1.00 1.00 C ATOM 111 C THR A 8 7.354 14.484 5.076 1.00 1.00 C ATOM 112 O THR A 8 8.532 14.297 5.316 1.00 1.00 O ATOM 113 CB THR A 8 6.463 16.796 4.397 1.00 1.00 C ATOM 114 OG1 THR A 8 7.583 17.330 5.095 1.00 1.00 O ATOM 115 CG2 THR A 8 5.317 16.735 5.432 1.00 1.00 C ATOM 0 H THR A 8 5.051 14.501 3.844 1.00 1.00 H new ATOM 0 HA THR A 8 7.794 15.535 3.260 1.00 1.00 H new ATOM 0 HB THR A 8 6.113 17.369 3.538 1.00 1.00 H new ATOM 0 HG1 THR A 8 7.363 18.223 5.432 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.039 17.747 5.727 1.00 1.00 H new ATOM 0 HG22 THR A 8 4.454 16.236 4.991 1.00 1.00 H new ATOM 0 HG23 THR A 8 5.648 16.179 6.309 1.00 1.00 H new ATOM 123 N GLY A 9 6.367 13.951 5.758 1.00 1.00 N ATOM 124 CA GLY A 9 6.631 13.048 6.921 1.00 1.00 C ATOM 125 C GLY A 9 5.617 11.905 6.986 1.00 1.00 C ATOM 126 O GLY A 9 4.588 11.939 6.337 1.00 1.00 O ATOM 0 H GLY A 9 5.380 14.106 5.555 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.638 12.638 6.843 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.592 13.623 7.846 1.00 1.00 H new ATOM 130 N SER A 10 5.960 10.923 7.780 1.00 1.00 N ATOM 131 CA SER A 10 5.115 9.721 7.990 1.00 1.00 C ATOM 132 C SER A 10 3.647 10.098 8.274 1.00 1.00 C ATOM 133 O SER A 10 2.734 9.627 7.628 1.00 1.00 O ATOM 134 CB SER A 10 5.704 8.948 9.158 1.00 1.00 C ATOM 135 OG SER A 10 7.029 8.635 8.746 1.00 1.00 O ATOM 0 H SER A 10 6.831 10.911 8.311 1.00 1.00 H new ATOM 0 HA SER A 10 5.109 9.113 7.085 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.703 9.545 10.070 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.130 8.045 9.367 1.00 1.00 H new ATOM 0 HG SER A 10 7.482 8.132 9.455 1.00 1.00 H new ATOM 141 N LYS A 11 3.495 10.951 9.255 1.00 1.00 N ATOM 142 CA LYS A 11 2.177 11.470 9.718 1.00 1.00 C ATOM 143 C LYS A 11 1.243 11.895 8.587 1.00 1.00 C ATOM 144 O LYS A 11 0.065 11.607 8.615 1.00 1.00 O ATOM 145 CB LYS A 11 2.463 12.647 10.651 1.00 1.00 C ATOM 146 CG LYS A 11 3.238 12.164 11.901 1.00 1.00 C ATOM 147 CD LYS A 11 3.514 13.321 12.904 1.00 1.00 C ATOM 148 CE LYS A 11 4.488 14.380 12.327 1.00 1.00 C ATOM 149 NZ LYS A 11 3.824 15.229 11.296 1.00 1.00 N ATOM 0 H LYS A 11 4.282 11.328 9.782 1.00 1.00 H new ATOM 0 HA LYS A 11 1.647 10.664 10.226 1.00 1.00 H new ATOM 0 HB2 LYS A 11 3.044 13.405 10.125 1.00 1.00 H new ATOM 0 HB3 LYS A 11 1.527 13.116 10.954 1.00 1.00 H new ATOM 0 HG2 LYS A 11 2.667 11.381 12.400 1.00 1.00 H new ATOM 0 HG3 LYS A 11 4.184 11.721 11.591 1.00 1.00 H new ATOM 0 HD2 LYS A 11 2.572 13.802 13.168 1.00 1.00 H new ATOM 0 HD3 LYS A 11 3.931 12.910 13.824 1.00 1.00 H new ATOM 0 HE2 LYS A 11 4.861 15.011 13.134 1.00 1.00 H new ATOM 0 HE3 LYS A 11 5.351 13.881 11.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 4.079 16.225 11.450 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 4.137 14.934 10.349 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.792 15.120 11.369 1.00 1.00 H new ATOM 163 N GLN A 12 1.802 12.580 7.626 1.00 1.00 N ATOM 164 CA GLN A 12 1.041 13.065 6.460 1.00 1.00 C ATOM 165 C GLN A 12 0.626 11.908 5.544 1.00 1.00 C ATOM 166 O GLN A 12 -0.409 11.928 4.918 1.00 1.00 O ATOM 167 CB GLN A 12 1.932 14.043 5.777 1.00 1.00 C ATOM 168 CG GLN A 12 1.963 15.414 6.503 1.00 1.00 C ATOM 169 CD GLN A 12 2.603 15.271 7.892 1.00 1.00 C ATOM 170 OE1 GLN A 12 3.759 14.921 8.030 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.881 15.531 8.948 1.00 1.00 N ATOM 0 H GLN A 12 2.791 12.827 7.610 1.00 1.00 H new ATOM 0 HA GLN A 12 0.105 13.539 6.755 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.943 13.638 5.726 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.594 14.185 4.751 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.525 16.134 5.909 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.950 15.804 6.601 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.910 15.825 8.842 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.288 15.440 9.879 1.00 1.00 H new ATOM 180 N CYS A 13 1.483 10.923 5.520 1.00 1.00 N ATOM 181 CA CYS A 13 1.256 9.715 4.686 1.00 1.00 C ATOM 182 C CYS A 13 0.237 8.754 5.316 1.00 1.00 C ATOM 183 O CYS A 13 -0.189 7.830 4.657 1.00 1.00 O ATOM 184 CB CYS A 13 2.610 9.036 4.488 1.00 1.00 C ATOM 185 SG CYS A 13 2.637 7.356 3.824 1.00 1.00 S ATOM 0 H CYS A 13 2.350 10.908 6.057 1.00 1.00 H new ATOM 0 HA CYS A 13 0.828 10.008 3.727 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.204 9.665 3.825 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.118 9.021 5.452 1.00 1.00 H new ATOM 190 N TRP A 14 -0.112 8.978 6.557 1.00 1.00 N ATOM 191 CA TRP A 14 -1.105 8.092 7.228 1.00 1.00 C ATOM 192 C TRP A 14 -2.509 8.265 6.584 1.00 1.00 C ATOM 193 O TRP A 14 -3.045 7.293 6.081 1.00 1.00 O ATOM 194 CB TRP A 14 -1.097 8.467 8.720 1.00 1.00 C ATOM 195 CG TRP A 14 -0.024 7.683 9.488 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.209 7.384 9.020 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.156 7.181 10.736 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.757 6.719 10.016 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.016 6.542 11.097 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.224 7.215 11.633 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.136 5.935 12.344 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.105 6.610 12.883 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.071 5.970 13.239 1.00 1.00 C ATOM 0 H TRP A 14 0.249 9.738 7.134 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.848 7.039 7.111 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -0.915 9.536 8.827 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.077 8.265 9.153 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.640 7.631 8.061 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.709 6.357 9.956 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.144 7.710 11.359 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.055 5.437 12.617 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.932 6.640 13.576 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.161 5.500 14.207 1.00 1.00 H new ATOM 214 N PRO A 15 -3.079 9.458 6.599 1.00 1.00 N ATOM 215 CA PRO A 15 -4.368 9.741 5.905 1.00 1.00 C ATOM 216 C PRO A 15 -4.183 9.554 4.403 1.00 1.00 C ATOM 217 O PRO A 15 -5.000 8.919 3.773 1.00 1.00 O ATOM 218 CB PRO A 15 -4.714 11.177 6.314 1.00 1.00 C ATOM 219 CG PRO A 15 -3.321 11.808 6.536 1.00 1.00 C ATOM 220 CD PRO A 15 -2.560 10.686 7.265 1.00 1.00 C ATOM 0 HA PRO A 15 -5.184 9.071 6.176 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.275 11.696 5.537 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.321 11.206 7.219 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.843 12.077 5.594 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.378 12.716 7.136 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.481 10.786 7.148 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.766 10.685 8.335 1.00 1.00 H new ATOM 228 N VAL A 16 -3.123 10.112 3.869 1.00 1.00 N ATOM 229 CA VAL A 16 -2.859 9.973 2.404 1.00 1.00 C ATOM 230 C VAL A 16 -2.917 8.497 2.001 1.00 1.00 C ATOM 231 O VAL A 16 -3.473 8.165 0.973 1.00 1.00 O ATOM 232 CB VAL A 16 -1.497 10.587 2.125 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.933 10.155 0.756 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.616 12.129 2.149 1.00 1.00 C ATOM 0 H VAL A 16 -2.431 10.656 4.384 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.615 10.491 1.813 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.814 10.235 2.899 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.041 10.619 0.601 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.827 9.070 0.732 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.615 10.470 -0.034 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.640 12.572 1.949 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.324 12.451 1.386 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.967 12.452 3.129 1.00 1.00 H new ATOM 244 N CYS A 17 -2.341 7.659 2.827 1.00 1.00 N ATOM 245 CA CYS A 17 -2.350 6.200 2.518 1.00 1.00 C ATOM 246 C CYS A 17 -3.779 5.683 2.683 1.00 1.00 C ATOM 247 O CYS A 17 -4.257 4.954 1.838 1.00 1.00 O ATOM 248 CB CYS A 17 -1.457 5.412 3.470 1.00 1.00 C ATOM 249 SG CYS A 17 -1.569 3.634 3.164 1.00 1.00 S ATOM 0 H CYS A 17 -1.870 7.920 3.693 1.00 1.00 H new ATOM 0 HA CYS A 17 -1.979 6.067 1.502 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.423 5.738 3.354 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.745 5.624 4.500 1.00 1.00 H new ATOM 254 N LYS A 18 -4.412 6.064 3.768 1.00 1.00 N ATOM 255 CA LYS A 18 -5.823 5.628 4.044 1.00 1.00 C ATOM 256 C LYS A 18 -6.649 5.829 2.758 1.00 1.00 C ATOM 257 O LYS A 18 -7.450 5.010 2.358 1.00 1.00 O ATOM 258 CB LYS A 18 -6.403 6.489 5.184 1.00 1.00 C ATOM 259 CG LYS A 18 -7.755 5.956 5.626 1.00 1.00 C ATOM 260 CD LYS A 18 -8.326 6.791 6.803 1.00 1.00 C ATOM 261 CE LYS A 18 -8.618 8.243 6.367 1.00 1.00 C ATOM 262 NZ LYS A 18 -9.217 8.999 7.502 1.00 1.00 N ATOM 0 H LYS A 18 -4.007 6.666 4.484 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.852 4.580 4.342 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.715 6.494 6.029 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.505 7.522 4.850 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.451 5.980 4.787 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.657 4.914 5.929 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.242 6.328 7.171 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.616 6.793 7.630 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.697 8.727 6.041 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.299 8.247 5.516 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.412 9.976 7.204 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.105 8.542 7.793 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.553 9.007 8.302 1.00 1.00 H new ATOM 276 N GLN A 19 -6.390 6.962 2.161 1.00 1.00 N ATOM 277 CA GLN A 19 -7.075 7.363 0.897 1.00 1.00 C ATOM 278 C GLN A 19 -6.636 6.532 -0.320 1.00 1.00 C ATOM 279 O GLN A 19 -7.465 5.994 -1.029 1.00 1.00 O ATOM 280 CB GLN A 19 -6.783 8.855 0.654 1.00 1.00 C ATOM 281 CG GLN A 19 -7.383 9.698 1.802 1.00 1.00 C ATOM 282 CD GLN A 19 -6.841 11.130 1.713 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.099 11.583 2.685 1.00 1.00 O flip ATOM 284 NE2 GLN A 19 -7.087 11.846 0.763 1.00 1.00 N flip ATOM 0 H GLN A 19 -5.714 7.644 2.506 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.143 7.180 1.014 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -5.707 9.020 0.593 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -7.208 9.168 -0.300 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.471 9.703 1.735 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.125 9.258 2.765 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.667 11.498 -0.001 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -6.714 12.795 0.729 1.00 1.00 H new ATOM 293 N MET A 20 -5.346 6.454 -0.531 1.00 1.00 N ATOM 294 CA MET A 20 -4.741 5.714 -1.656 1.00 1.00 C ATOM 295 C MET A 20 -5.045 4.206 -1.672 1.00 1.00 C ATOM 296 O MET A 20 -5.556 3.679 -2.640 1.00 1.00 O ATOM 297 CB MET A 20 -3.235 5.991 -1.565 1.00 1.00 C ATOM 298 CG MET A 20 -2.637 6.117 -2.946 1.00 1.00 C ATOM 299 SD MET A 20 -2.717 4.707 -4.082 1.00 1.00 S ATOM 300 CE MET A 20 -4.081 5.261 -5.137 1.00 1.00 C ATOM 0 H MET A 20 -4.659 6.904 0.074 1.00 1.00 H new ATOM 0 HA MET A 20 -5.174 6.059 -2.595 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.061 6.908 -1.002 1.00 1.00 H new ATOM 0 HB3 MET A 20 -2.743 5.185 -1.021 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.122 6.961 -3.437 1.00 1.00 H new ATOM 0 HG3 MET A 20 -1.586 6.380 -2.825 1.00 1.00 H new ATOM 0 HE1 MET A 20 -4.896 4.540 -5.086 1.00 1.00 H new ATOM 0 HE2 MET A 20 -4.435 6.233 -4.794 1.00 1.00 H new ATOM 0 HE3 MET A 20 -3.734 5.344 -6.167 1.00 1.00 H new ATOM 310 N PHE A 21 -4.707 3.577 -0.577 1.00 1.00 N ATOM 311 CA PHE A 21 -4.914 2.105 -0.397 1.00 1.00 C ATOM 312 C PHE A 21 -5.993 1.756 0.633 1.00 1.00 C ATOM 313 O PHE A 21 -6.936 1.054 0.317 1.00 1.00 O ATOM 314 CB PHE A 21 -3.581 1.473 0.028 1.00 1.00 C ATOM 315 CG PHE A 21 -2.654 1.198 -1.161 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.103 2.230 -1.896 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.356 -0.097 -1.514 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.271 1.964 -2.965 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.525 -0.364 -2.582 1.00 1.00 C ATOM 320 CZ PHE A 21 -0.981 0.662 -3.308 1.00 1.00 C ATOM 0 H PHE A 21 -4.282 4.037 0.228 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.262 1.709 -1.351 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.077 2.136 0.731 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.777 0.539 0.555 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.325 3.253 -1.632 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.778 -0.915 -0.948 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -0.847 2.778 -3.533 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.302 -1.387 -2.847 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.329 0.452 -4.143 1.00 1.00 H new ATOM 330 N GLY A 22 -5.819 2.253 1.831 1.00 1.00 N ATOM 331 CA GLY A 22 -6.781 1.997 2.942 1.00 1.00 C ATOM 332 C GLY A 22 -6.060 1.477 4.187 1.00 1.00 C ATOM 333 O GLY A 22 -6.579 0.659 4.920 1.00 1.00 O ATOM 0 H GLY A 22 -5.027 2.842 2.090 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.314 2.916 3.184 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.528 1.271 2.621 1.00 1.00 H new ATOM 337 N LYS A 23 -4.868 1.986 4.374 1.00 1.00 N ATOM 338 CA LYS A 23 -4.008 1.611 5.535 1.00 1.00 C ATOM 339 C LYS A 23 -3.673 2.955 6.210 1.00 1.00 C ATOM 340 O LYS A 23 -2.785 3.646 5.745 1.00 1.00 O ATOM 341 CB LYS A 23 -2.692 0.911 5.071 1.00 1.00 C ATOM 342 CG LYS A 23 -2.925 -0.519 4.542 1.00 1.00 C ATOM 343 CD LYS A 23 -3.503 -0.530 3.114 1.00 1.00 C ATOM 344 CE LYS A 23 -3.562 -1.985 2.619 1.00 1.00 C ATOM 345 NZ LYS A 23 -4.164 -2.040 1.257 1.00 1.00 N ATOM 0 H LYS A 23 -4.443 2.669 3.747 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.512 0.908 6.198 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.224 1.510 4.290 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.992 0.874 5.906 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.982 -1.066 4.554 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.607 -1.044 5.211 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.499 -0.087 3.106 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.881 0.071 2.450 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.559 -2.411 2.599 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.151 -2.588 3.310 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.701 -2.924 1.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.802 -1.229 1.127 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.409 -2.005 0.542 1.00 1.00 H new ATOM 359 N PRO A 24 -4.368 3.314 7.270 1.00 1.00 N ATOM 360 CA PRO A 24 -4.285 4.681 7.865 1.00 1.00 C ATOM 361 C PRO A 24 -2.934 4.968 8.548 1.00 1.00 C ATOM 362 O PRO A 24 -2.803 5.921 9.289 1.00 1.00 O ATOM 363 CB PRO A 24 -5.471 4.720 8.824 1.00 1.00 C ATOM 364 CG PRO A 24 -5.508 3.259 9.329 1.00 1.00 C ATOM 365 CD PRO A 24 -5.314 2.448 8.031 1.00 1.00 C ATOM 0 HA PRO A 24 -4.334 5.468 7.112 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.319 5.431 9.636 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.396 5.004 8.321 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.718 3.060 10.053 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.454 3.023 9.817 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.898 1.459 8.225 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.253 2.300 7.497 1.00 1.00 H new ATOM 373 N ASN A 25 -1.975 4.125 8.269 1.00 1.00 N ATOM 374 CA ASN A 25 -0.614 4.229 8.817 1.00 1.00 C ATOM 375 C ASN A 25 0.315 4.450 7.630 1.00 1.00 C ATOM 376 O ASN A 25 -0.114 4.504 6.496 1.00 1.00 O ATOM 377 CB ASN A 25 -0.358 2.926 9.545 1.00 1.00 C ATOM 378 CG ASN A 25 -0.668 1.721 8.634 1.00 1.00 C ATOM 379 OD1 ASN A 25 -0.091 1.554 7.581 1.00 1.00 O ATOM 380 ND2 ASN A 25 -1.577 0.862 9.005 1.00 1.00 N ATOM 0 H ASN A 25 -2.102 3.327 7.646 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.461 5.050 9.518 1.00 1.00 H new ATOM 0 HB2 ASN A 25 0.681 2.884 9.870 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -0.975 2.878 10.442 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -1.795 0.062 8.411 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -2.070 0.991 9.889 1.00 1.00 H new ATOM 387 N GLY A 26 1.579 4.566 7.927 1.00 1.00 N ATOM 388 CA GLY A 26 2.571 4.780 6.833 1.00 1.00 C ATOM 389 C GLY A 26 3.757 5.687 7.160 1.00 1.00 C ATOM 390 O GLY A 26 3.797 6.373 8.161 1.00 1.00 O ATOM 0 H GLY A 26 1.967 4.523 8.869 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.958 3.808 6.528 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.047 5.199 5.974 1.00 1.00 H new ATOM 394 N LYS A 27 4.696 5.633 6.250 1.00 1.00 N ATOM 395 CA LYS A 27 5.968 6.423 6.336 1.00 1.00 C ATOM 396 C LYS A 27 6.124 7.277 5.081 1.00 1.00 C ATOM 397 O LYS A 27 5.366 7.119 4.152 1.00 1.00 O ATOM 398 CB LYS A 27 7.147 5.431 6.460 1.00 1.00 C ATOM 399 CG LYS A 27 7.440 5.121 7.928 1.00 1.00 C ATOM 400 CD LYS A 27 8.171 3.760 8.061 1.00 1.00 C ATOM 401 CE LYS A 27 9.651 3.902 7.663 1.00 1.00 C ATOM 402 NZ LYS A 27 10.342 2.588 7.797 1.00 1.00 N ATOM 0 H LYS A 27 4.632 5.050 5.416 1.00 1.00 H new ATOM 0 HA LYS A 27 5.950 7.083 7.203 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.911 4.509 5.929 1.00 1.00 H new ATOM 0 HB3 LYS A 27 8.035 5.852 5.988 1.00 1.00 H new ATOM 0 HG2 LYS A 27 8.053 5.913 8.358 1.00 1.00 H new ATOM 0 HG3 LYS A 27 6.508 5.097 8.494 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.097 3.400 9.087 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.687 3.017 7.427 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.728 4.260 6.636 1.00 1.00 H new ATOM 0 HE3 LYS A 27 10.137 4.644 8.296 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.341 2.692 7.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.282 2.263 8.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.886 1.891 7.175 1.00 1.00 H new ATOM 416 N CYS A 28 7.087 8.162 5.072 1.00 1.00 N ATOM 417 CA CYS A 28 7.308 9.013 3.884 1.00 1.00 C ATOM 418 C CYS A 28 8.713 8.710 3.354 1.00 1.00 C ATOM 419 O CYS A 28 9.558 8.212 4.071 1.00 1.00 O ATOM 420 CB CYS A 28 7.179 10.494 4.270 1.00 1.00 C ATOM 421 SG CYS A 28 7.363 11.679 2.912 1.00 1.00 S ATOM 0 H CYS A 28 7.730 8.327 5.846 1.00 1.00 H new ATOM 0 HA CYS A 28 6.565 8.806 3.114 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.203 10.647 4.731 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.929 10.719 5.028 1.00 1.00 H new ATOM 426 N MET A 29 8.911 9.024 2.101 1.00 1.00 N ATOM 427 CA MET A 29 10.201 8.795 1.412 1.00 1.00 C ATOM 428 C MET A 29 10.526 10.059 0.621 1.00 1.00 C ATOM 429 O MET A 29 10.318 10.108 -0.570 1.00 1.00 O ATOM 430 CB MET A 29 10.070 7.562 0.470 1.00 1.00 C ATOM 431 CG MET A 29 9.643 6.316 1.270 1.00 1.00 C ATOM 432 SD MET A 29 9.465 4.766 0.351 1.00 1.00 S ATOM 433 CE MET A 29 11.174 4.183 0.493 1.00 1.00 C ATOM 0 H MET A 29 8.196 9.447 1.509 1.00 1.00 H new ATOM 0 HA MET A 29 11.002 8.589 2.122 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.338 7.769 -0.310 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.021 7.374 -0.027 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.373 6.157 2.063 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.690 6.534 1.753 1.00 1.00 H new ATOM 0 HE1 MET A 29 11.275 3.225 -0.017 1.00 1.00 H new ATOM 0 HE2 MET A 29 11.846 4.910 0.036 1.00 1.00 H new ATOM 0 HE3 MET A 29 11.431 4.063 1.545 1.00 1.00 H new ATOM 443 N ASN A 30 11.022 11.030 1.350 1.00 1.00 N ATOM 444 CA ASN A 30 11.418 12.367 0.801 1.00 1.00 C ATOM 445 C ASN A 30 10.611 12.755 -0.438 1.00 1.00 C ATOM 446 O ASN A 30 11.134 13.112 -1.476 1.00 1.00 O ATOM 447 CB ASN A 30 12.945 12.309 0.504 1.00 1.00 C ATOM 448 CG ASN A 30 13.294 11.125 -0.406 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.032 10.159 0.060 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 12.902 11.062 -1.554 1.00 1.00 N flip ATOM 0 H ASN A 30 11.176 10.944 2.355 1.00 1.00 H new ATOM 0 HA ASN A 30 11.201 13.145 1.532 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.261 13.239 0.031 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.496 12.225 1.441 1.00 1.00 H new ATOM 0 HD21 ASN A 30 12.323 11.809 -1.937 1.00 1.00 H new ATOM 0 HD22 ASN A 30 13.152 10.262 -2.135 1.00 1.00 H new ATOM 457 N GLY A 31 9.321 12.661 -0.244 1.00 1.00 N ATOM 458 CA GLY A 31 8.346 12.987 -1.314 1.00 1.00 C ATOM 459 C GLY A 31 7.262 11.946 -1.543 1.00 1.00 C ATOM 460 O GLY A 31 6.145 12.333 -1.813 1.00 1.00 O ATOM 0 H GLY A 31 8.898 12.364 0.635 1.00 1.00 H new ATOM 0 HA2 GLY A 31 7.869 13.937 -1.072 1.00 1.00 H new ATOM 0 HA3 GLY A 31 8.890 13.132 -2.247 1.00 1.00 H new ATOM 464 N LYS A 32 7.562 10.674 -1.457 1.00 1.00 N ATOM 465 CA LYS A 32 6.528 9.654 -1.677 1.00 1.00 C ATOM 466 C LYS A 32 6.234 8.851 -0.413 1.00 1.00 C ATOM 467 O LYS A 32 7.098 8.475 0.340 1.00 1.00 O ATOM 468 CB LYS A 32 7.005 8.744 -2.711 1.00 1.00 C ATOM 469 CG LYS A 32 7.448 9.454 -4.015 1.00 1.00 C ATOM 470 CD LYS A 32 6.237 10.177 -4.659 1.00 1.00 C ATOM 471 CE LYS A 32 6.642 10.798 -6.000 1.00 1.00 C ATOM 472 NZ LYS A 32 5.426 11.318 -6.692 1.00 1.00 N ATOM 0 H LYS A 32 8.490 10.310 -1.241 1.00 1.00 H new ATOM 0 HA LYS A 32 5.606 10.155 -1.972 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.844 8.170 -2.318 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.215 8.031 -2.947 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.238 10.173 -3.798 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.862 8.726 -4.713 1.00 1.00 H new ATOM 0 HD2 LYS A 32 5.420 9.471 -4.809 1.00 1.00 H new ATOM 0 HD3 LYS A 32 5.868 10.952 -3.988 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.356 11.606 -5.839 1.00 1.00 H new ATOM 0 HE3 LYS A 32 7.138 10.054 -6.623 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 5.277 10.791 -7.576 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 4.598 11.199 -6.074 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 5.555 12.327 -6.908 1.00 1.00 H new ATOM 486 N CYS A 33 4.971 8.621 -0.276 1.00 1.00 N ATOM 487 CA CYS A 33 4.407 7.863 0.873 1.00 1.00 C ATOM 488 C CYS A 33 4.690 6.351 0.857 1.00 1.00 C ATOM 489 O CYS A 33 5.002 5.760 -0.151 1.00 1.00 O ATOM 490 CB CYS A 33 2.900 8.190 0.884 1.00 1.00 C ATOM 491 SG CYS A 33 1.744 7.377 2.014 1.00 1.00 S ATOM 0 H CYS A 33 4.268 8.941 -0.943 1.00 1.00 H new ATOM 0 HA CYS A 33 4.899 8.173 1.795 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.813 9.261 1.065 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.532 8.006 -0.126 1.00 1.00 H new ATOM 496 N ARG A 34 4.559 5.805 2.035 1.00 1.00 N ATOM 497 CA ARG A 34 4.760 4.368 2.354 1.00 1.00 C ATOM 498 C ARG A 34 3.593 3.983 3.261 1.00 1.00 C ATOM 499 O ARG A 34 3.158 4.788 4.053 1.00 1.00 O ATOM 500 CB ARG A 34 6.061 4.207 3.110 1.00 1.00 C ATOM 501 CG ARG A 34 6.317 2.738 3.543 1.00 1.00 C ATOM 502 CD ARG A 34 6.789 1.908 2.337 1.00 1.00 C ATOM 503 NE ARG A 34 6.962 0.494 2.790 1.00 1.00 N ATOM 504 CZ ARG A 34 6.296 -0.465 2.217 1.00 1.00 C ATOM 505 NH1 ARG A 34 5.003 -0.360 2.081 1.00 1.00 N ATOM 506 NH2 ARG A 34 6.951 -1.511 1.796 1.00 1.00 N ATOM 0 H ARG A 34 4.298 6.353 2.855 1.00 1.00 H new ATOM 0 HA ARG A 34 4.800 3.748 1.459 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.886 4.547 2.484 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.046 4.846 3.993 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.069 2.709 4.332 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.405 2.308 3.956 1.00 1.00 H new ATOM 0 HD2 ARG A 34 6.061 1.963 1.528 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.728 2.301 1.948 1.00 1.00 H new ATOM 0 HE ARG A 34 7.605 0.280 3.552 1.00 1.00 H new ATOM 0 HH11 ARG A 34 4.520 0.471 2.423 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.475 -1.109 1.633 1.00 1.00 H new ATOM 0 HH21 ARG A 34 7.962 -1.563 1.919 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.452 -2.277 1.343 1.00 1.00 H new ATOM 520 N CYS A 35 3.121 2.777 3.140 1.00 1.00 N ATOM 521 CA CYS A 35 2.004 2.287 3.959 1.00 1.00 C ATOM 522 C CYS A 35 2.511 1.026 4.655 1.00 1.00 C ATOM 523 O CYS A 35 3.504 0.459 4.246 1.00 1.00 O ATOM 524 CB CYS A 35 0.861 1.938 3.067 1.00 1.00 C ATOM 525 SG CYS A 35 0.040 3.183 2.048 1.00 1.00 S ATOM 0 H CYS A 35 3.485 2.092 2.478 1.00 1.00 H new ATOM 0 HA CYS A 35 1.669 3.034 4.679 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.214 1.159 2.391 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.093 1.489 3.698 1.00 1.00 H new ATOM 530 N TYR A 36 1.817 0.620 5.682 1.00 1.00 N ATOM 531 CA TYR A 36 2.227 -0.592 6.414 1.00 1.00 C ATOM 532 C TYR A 36 1.075 -1.592 6.229 1.00 1.00 C ATOM 533 O TYR A 36 0.016 -1.204 5.776 1.00 1.00 O ATOM 534 CB TYR A 36 2.387 -0.296 7.887 1.00 1.00 C ATOM 535 CG TYR A 36 3.155 0.989 8.254 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.196 1.540 7.533 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.739 1.601 9.413 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.802 2.698 7.987 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.338 2.742 9.862 1.00 1.00 C ATOM 540 CZ TYR A 36 4.371 3.299 9.157 1.00 1.00 C ATOM 541 OH TYR A 36 4.926 4.449 9.672 1.00 1.00 O ATOM 0 H TYR A 36 0.982 1.083 6.041 1.00 1.00 H new ATOM 0 HA TYR A 36 3.180 -0.972 6.044 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.394 -0.238 8.333 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.896 -1.141 8.351 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.535 1.070 6.621 1.00 1.00 H new ATOM 0 HD2 TYR A 36 1.925 1.171 9.977 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.615 3.135 7.426 1.00 1.00 H new ATOM 0 HE2 TYR A 36 2.997 3.207 10.775 1.00 1.00 H new ATOM 0 HH TYR A 36 4.337 5.209 9.484 1.00 1.00 H new ATOM 551 N SER A 37 1.322 -2.828 6.595 1.00 1.00 N ATOM 552 CA SER A 37 0.318 -3.947 6.485 1.00 1.00 C ATOM 553 C SER A 37 -0.896 -3.662 5.560 1.00 1.00 C ATOM 554 O SER A 37 -2.005 -3.507 6.052 1.00 1.00 O ATOM 555 CB SER A 37 -0.115 -4.277 7.945 1.00 1.00 C ATOM 556 OG SER A 37 -0.657 -3.069 8.464 1.00 1.00 O ATOM 557 OXT SER A 37 -0.634 -3.608 4.371 1.00 1.00 O ATOM 0 H SER A 37 2.218 -3.123 6.983 1.00 1.00 H new ATOM 0 HA SER A 37 0.787 -4.798 5.991 1.00 1.00 H new ATOM 0 HB2 SER A 37 -0.854 -5.078 7.963 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.734 -4.613 8.540 1.00 1.00 H new ATOM 0 HG SER A 37 -1.393 -2.768 7.891 1.00 1.00 H new TER 563 SER A 37