USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 362 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 37 THR OG1 : rot 180:sc= 0.00161 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -117:sc=0.000667 (180deg=-0.00637) USER MOD Set 2.1: A 2 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-2.3) USER MOD Set 2.2: A 4 MET CE :methyl 179:sc= -0.0149 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -116:sc= -0.0167 (180deg=-0.142) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.606 K(o=0.61,f=0) USER MOD Single : A 8 GLN : amide:sc= 2.23 K(o=2.2,f=-6.3!) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.445 X(o=-0.45,f=-0.019) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= -0.12 (180deg=-0.57) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0.339 (180deg=0.278) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.279 F(o=-2.1,f=-0.28) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.673 18.748 27.352 1.00 0.00 N ATOM 2 CA VAL A 1 19.137 18.572 27.482 1.00 0.00 C ATOM 3 C VAL A 1 19.649 19.189 28.776 1.00 0.00 C ATOM 4 O VAL A 1 19.033 20.115 29.310 1.00 0.00 O ATOM 5 CB VAL A 1 19.931 19.108 26.277 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.571 18.348 24.996 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.738 20.610 26.024 1.00 0.00 C ATOM 0 H1 VAL A 1 17.209 17.817 27.361 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.320 19.318 28.147 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.460 19.232 26.457 1.00 0.00 H new ATOM 0 HA VAL A 1 19.306 17.495 27.507 1.00 0.00 H new ATOM 0 HB VAL A 1 20.977 18.948 26.537 1.00 0.00 H new ATOM 0 HG11 VAL A 1 20.147 18.748 24.162 1.00 0.00 H new ATOM 0 HG12 VAL A 1 19.803 17.291 25.123 1.00 0.00 H new ATOM 0 HG13 VAL A 1 18.507 18.464 24.791 1.00 0.00 H new ATOM 0 HG21 VAL A 1 20.329 20.912 25.159 1.00 0.00 H new ATOM 0 HG22 VAL A 1 18.685 20.814 25.833 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.063 21.171 26.900 1.00 0.00 H new ATOM 19 N HIS A 2 20.773 18.682 29.282 1.00 0.00 N ATOM 20 CA HIS A 2 21.472 19.182 30.476 1.00 0.00 C ATOM 21 C HIS A 2 22.386 20.388 30.175 1.00 0.00 C ATOM 22 O HIS A 2 22.467 20.881 29.043 1.00 0.00 O ATOM 23 CB HIS A 2 22.227 18.008 31.125 1.00 0.00 C ATOM 24 CG HIS A 2 23.241 17.328 30.236 1.00 0.00 C ATOM 25 ND1 HIS A 2 24.033 17.943 29.260 1.00 0.00 N ATOM 26 CD2 HIS A 2 23.513 15.993 30.250 1.00 0.00 C ATOM 27 CE1 HIS A 2 24.755 16.954 28.706 1.00 0.00 C ATOM 28 NE2 HIS A 2 24.479 15.778 29.296 1.00 0.00 N ATOM 0 H HIS A 2 21.243 17.882 28.859 1.00 0.00 H new ATOM 0 HA HIS A 2 20.738 19.570 31.183 1.00 0.00 H new ATOM 0 HB2 HIS A 2 22.736 18.373 32.017 1.00 0.00 H new ATOM 0 HB3 HIS A 2 21.499 17.266 31.454 1.00 0.00 H new ATOM 0 HD2 HIS A 2 23.058 15.249 30.887 1.00 0.00 H new ATOM 0 HE1 HIS A 2 25.460 17.086 27.898 1.00 0.00 H new ATOM 0 HE2 HIS A 2 24.912 14.881 29.074 1.00 0.00 H new ATOM 36 N LYS A 3 23.078 20.900 31.201 1.00 0.00 N ATOM 37 CA LYS A 3 23.990 22.054 31.107 1.00 0.00 C ATOM 38 C LYS A 3 25.460 21.610 31.035 1.00 0.00 C ATOM 39 O LYS A 3 26.302 22.161 31.744 1.00 0.00 O ATOM 40 CB LYS A 3 23.725 23.079 32.240 1.00 0.00 C ATOM 41 CG LYS A 3 22.268 23.325 32.676 1.00 0.00 C ATOM 42 CD LYS A 3 21.331 23.837 31.576 1.00 0.00 C ATOM 43 CE LYS A 3 19.961 24.144 32.196 1.00 0.00 C ATOM 44 NZ LYS A 3 18.983 24.607 31.184 1.00 0.00 N1+ ATOM 0 H LYS A 3 23.020 20.516 32.144 1.00 0.00 H new ATOM 0 HA LYS A 3 23.781 22.569 30.169 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.285 22.756 33.118 1.00 0.00 H new ATOM 0 HB3 LYS A 3 24.145 24.035 31.928 1.00 0.00 H new ATOM 0 HG2 LYS A 3 21.862 22.394 33.071 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.268 24.045 33.494 1.00 0.00 H new ATOM 0 HD2 LYS A 3 21.746 24.733 31.114 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.230 23.090 30.789 1.00 0.00 H new ATOM 0 HE2 LYS A 3 19.578 23.250 32.688 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.075 24.907 32.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.072 24.803 31.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.336 25.475 30.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.854 23.869 30.463 1.00 0.00 H new ATOM 58 N MET A 4 25.769 20.603 30.214 1.00 0.00 N ATOM 59 CA MET A 4 27.106 19.981 30.120 1.00 0.00 C ATOM 60 C MET A 4 27.530 19.911 28.650 1.00 0.00 C ATOM 61 O MET A 4 27.225 18.965 27.917 1.00 0.00 O ATOM 62 CB MET A 4 27.168 18.619 30.837 1.00 0.00 C ATOM 63 CG MET A 4 26.614 18.700 32.263 1.00 0.00 C ATOM 64 SD MET A 4 26.993 17.288 33.339 1.00 0.00 S ATOM 65 CE MET A 4 25.862 16.046 32.659 1.00 0.00 C ATOM 0 H MET A 4 25.088 20.184 29.581 1.00 0.00 H new ATOM 0 HA MET A 4 27.827 20.605 30.648 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.600 17.883 30.268 1.00 0.00 H new ATOM 0 HB3 MET A 4 28.201 18.271 30.868 1.00 0.00 H new ATOM 0 HG2 MET A 4 27.001 19.604 32.732 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.531 18.809 32.206 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.983 15.108 33.201 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.834 16.394 32.762 1.00 0.00 H new ATOM 0 HE3 MET A 4 26.087 15.888 31.604 1.00 0.00 H new ATOM 75 N ALA A 5 28.162 20.995 28.201 1.00 0.00 N ATOM 76 CA ALA A 5 28.458 21.331 26.808 1.00 0.00 C ATOM 77 C ALA A 5 27.243 21.382 25.849 1.00 0.00 C ATOM 78 O ALA A 5 27.438 21.607 24.654 1.00 0.00 O ATOM 79 CB ALA A 5 29.621 20.470 26.307 1.00 0.00 C ATOM 0 H ALA A 5 28.504 21.710 28.844 1.00 0.00 H new ATOM 0 HA ALA A 5 28.771 22.375 26.800 1.00 0.00 H new ATOM 0 HB1 ALA A 5 29.840 20.722 25.269 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.503 20.658 26.920 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.349 19.417 26.375 1.00 0.00 H new ATOM 85 N LYS A 6 26.001 21.253 26.343 1.00 0.00 N ATOM 86 CA LYS A 6 24.756 21.279 25.543 1.00 0.00 C ATOM 87 C LYS A 6 23.923 22.552 25.727 1.00 0.00 C ATOM 88 O LYS A 6 22.848 22.669 25.137 1.00 0.00 O ATOM 89 CB LYS A 6 23.944 19.990 25.785 1.00 0.00 C ATOM 90 CG LYS A 6 24.593 18.800 25.061 1.00 0.00 C ATOM 91 CD LYS A 6 23.677 17.571 25.018 1.00 0.00 C ATOM 92 CE LYS A 6 24.328 16.483 24.156 1.00 0.00 C ATOM 93 NZ LYS A 6 23.490 15.266 24.095 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.825 21.124 27.339 1.00 0.00 H new ATOM 0 HA LYS A 6 25.050 21.308 24.494 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.886 19.785 26.854 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.922 20.125 25.431 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.850 19.094 24.043 1.00 0.00 H new ATOM 0 HG3 LYS A 6 25.525 18.538 25.562 1.00 0.00 H new ATOM 0 HD2 LYS A 6 23.504 17.197 26.027 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.704 17.842 24.608 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.491 16.865 23.148 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.307 16.232 24.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.960 14.550 23.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 23.356 14.889 25.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.565 15.502 23.683 1.00 0.00 H new ATOM 107 N ASN A 7 24.423 23.512 26.510 1.00 0.00 N ATOM 108 CA ASN A 7 23.823 24.843 26.667 1.00 0.00 C ATOM 109 C ASN A 7 24.825 25.997 26.501 1.00 0.00 C ATOM 110 O ASN A 7 24.451 27.093 26.085 1.00 0.00 O ATOM 111 CB ASN A 7 23.158 24.929 28.052 1.00 0.00 C ATOM 112 CG ASN A 7 21.687 24.594 27.995 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.851 25.475 27.838 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.311 23.351 28.144 1.00 0.00 N ATOM 0 H ASN A 7 25.271 23.385 27.063 1.00 0.00 H new ATOM 0 HA ASN A 7 23.091 24.959 25.868 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.659 24.246 28.738 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.286 25.934 28.454 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.319 23.113 28.130 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.009 22.619 28.275 1.00 0.00 H new ATOM 121 N GLN A 8 26.087 25.750 26.845 1.00 0.00 N ATOM 122 CA GLN A 8 27.170 26.732 26.923 1.00 0.00 C ATOM 123 C GLN A 8 27.980 26.784 25.626 1.00 0.00 C ATOM 124 O GLN A 8 29.186 27.000 25.656 1.00 0.00 O ATOM 125 CB GLN A 8 28.040 26.481 28.166 1.00 0.00 C ATOM 126 CG GLN A 8 28.566 25.042 28.263 1.00 0.00 C ATOM 127 CD GLN A 8 27.582 24.190 29.038 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.720 23.512 28.482 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.634 24.278 30.340 1.00 0.00 N ATOM 0 H GLN A 8 26.400 24.811 27.090 1.00 0.00 H new ATOM 0 HA GLN A 8 26.730 27.723 27.038 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.886 27.169 28.153 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.458 26.708 29.059 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.711 24.630 27.265 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.538 25.032 28.757 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.356 24.845 30.784 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.953 23.780 30.912 1.00 0.00 H new ATOM 138 N PHE A 9 27.349 26.512 24.478 1.00 0.00 N ATOM 139 CA PHE A 9 28.009 26.569 23.161 1.00 0.00 C ATOM 140 C PHE A 9 29.186 25.583 23.057 1.00 0.00 C ATOM 141 O PHE A 9 30.169 25.819 22.356 1.00 0.00 O ATOM 142 CB PHE A 9 28.404 28.025 22.836 1.00 0.00 C ATOM 143 CG PHE A 9 27.314 29.033 23.158 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.257 29.240 22.253 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.298 29.682 24.409 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.183 30.077 22.605 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.221 30.514 24.761 1.00 0.00 C ATOM 148 CZ PHE A 9 25.160 30.704 23.862 1.00 0.00 C ATOM 0 H PHE A 9 26.365 26.246 24.432 1.00 0.00 H new ATOM 0 HA PHE A 9 27.300 26.242 22.400 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.303 28.283 23.395 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.655 28.098 21.778 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.270 28.756 21.288 1.00 0.00 H new ATOM 0 HD2 PHE A 9 28.116 29.540 25.100 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.374 30.238 21.908 1.00 0.00 H new ATOM 0 HE2 PHE A 9 26.210 31.006 25.722 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.326 31.332 24.137 1.00 0.00 H new ATOM 158 N GLY A 10 29.123 24.502 23.843 1.00 0.00 N ATOM 159 CA GLY A 10 30.204 23.532 23.988 1.00 0.00 C ATOM 160 C GLY A 10 31.445 24.014 24.756 1.00 0.00 C ATOM 161 O GLY A 10 32.347 23.200 24.954 1.00 0.00 O ATOM 0 H GLY A 10 28.302 24.277 24.405 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.809 22.650 24.493 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.517 23.216 22.993 1.00 0.00 H new ATOM 165 N CYS A 11 31.521 25.275 25.209 1.00 0.00 N ATOM 166 CA CYS A 11 32.708 25.836 25.837 1.00 0.00 C ATOM 167 C CYS A 11 32.616 25.810 27.360 1.00 0.00 C ATOM 168 O CYS A 11 31.636 26.254 27.951 1.00 0.00 O ATOM 169 CB CYS A 11 33.057 27.209 25.265 1.00 0.00 C ATOM 170 SG CYS A 11 31.887 28.544 25.580 1.00 0.00 S ATOM 0 H CYS A 11 30.746 25.935 25.145 1.00 0.00 H new ATOM 0 HA CYS A 11 33.550 25.191 25.587 1.00 0.00 H new ATOM 0 HB2 CYS A 11 34.027 27.506 25.664 1.00 0.00 H new ATOM 0 HB3 CYS A 11 33.174 27.108 24.186 1.00 0.00 H new ATOM 175 N PHE A 12 33.650 25.261 27.992 1.00 0.00 N ATOM 176 CA PHE A 12 33.679 25.091 29.448 1.00 0.00 C ATOM 177 C PHE A 12 35.108 25.130 30.021 1.00 0.00 C ATOM 178 O PHE A 12 36.083 25.148 29.264 1.00 0.00 O ATOM 179 CB PHE A 12 32.961 23.784 29.834 1.00 0.00 C ATOM 180 CG PHE A 12 33.787 22.525 29.633 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.369 21.889 30.746 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.023 22.013 28.344 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.194 20.767 30.573 1.00 0.00 C ATOM 184 CE2 PHE A 12 34.841 20.881 28.174 1.00 0.00 C ATOM 185 CZ PHE A 12 35.434 20.262 29.287 1.00 0.00 C ATOM 0 H PHE A 12 34.487 24.923 27.517 1.00 0.00 H new ATOM 0 HA PHE A 12 33.151 25.936 29.890 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.663 23.844 30.881 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.046 23.700 29.247 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.179 22.267 31.740 1.00 0.00 H new ATOM 0 HD2 PHE A 12 33.576 22.489 27.484 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.645 20.292 31.432 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.014 20.486 27.184 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.072 19.401 29.153 1.00 0.00 H new ATOM 195 N ALA A 13 35.237 25.110 31.353 1.00 0.00 N ATOM 196 CA ALA A 13 36.498 25.181 32.105 1.00 0.00 C ATOM 197 C ALA A 13 37.420 26.348 31.686 1.00 0.00 C ATOM 198 O ALA A 13 38.652 26.236 31.723 1.00 0.00 O ATOM 199 CB ALA A 13 37.181 23.811 32.084 1.00 0.00 C ATOM 0 H ALA A 13 34.425 25.040 31.967 1.00 0.00 H new ATOM 0 HA ALA A 13 36.258 25.425 33.140 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.116 23.862 32.641 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.525 23.071 32.542 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.388 23.523 31.053 1.00 0.00 H new ATOM 205 N ASN A 14 36.819 27.471 31.281 1.00 0.00 N ATOM 206 CA ASN A 14 37.467 28.622 30.676 1.00 0.00 C ATOM 207 C ASN A 14 38.407 28.301 29.499 1.00 0.00 C ATOM 208 O ASN A 14 39.561 28.741 29.457 1.00 0.00 O ATOM 209 CB ASN A 14 38.016 29.532 31.777 1.00 0.00 C ATOM 210 CG ASN A 14 38.009 30.976 31.370 1.00 0.00 C ATOM 211 OD1 ASN A 14 38.062 31.366 30.210 1.00 0.00 O ATOM 212 ND2 ASN A 14 37.911 31.814 32.357 1.00 0.00 N ATOM 0 H ASN A 14 35.812 27.601 31.375 1.00 0.00 H new ATOM 0 HA ASN A 14 36.716 29.205 30.142 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.420 29.407 32.681 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.034 29.230 32.023 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.877 32.817 32.173 1.00 0.00 H new ATOM 0 HD22 ASN A 14 37.868 31.470 33.316 1.00 0.00 H new ATOM 219 N VAL A 15 37.897 27.506 28.554 1.00 0.00 N ATOM 220 CA VAL A 15 38.498 27.225 27.242 1.00 0.00 C ATOM 221 C VAL A 15 37.579 27.815 26.167 1.00 0.00 C ATOM 222 O VAL A 15 36.372 27.941 26.366 1.00 0.00 O ATOM 223 CB VAL A 15 38.731 25.709 27.045 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.538 25.393 25.778 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.510 25.102 28.223 1.00 0.00 C ATOM 0 H VAL A 15 37.012 27.016 28.687 1.00 0.00 H new ATOM 0 HA VAL A 15 39.482 27.689 27.169 1.00 0.00 H new ATOM 0 HB VAL A 15 37.732 25.279 26.968 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.671 24.315 25.691 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.003 25.764 24.904 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.514 25.875 25.838 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.656 24.035 28.052 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.480 25.592 28.309 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.947 25.248 29.145 1.00 0.00 H new ATOM 235 N ASP A 16 38.123 28.140 24.999 1.00 0.00 N ATOM 236 CA ASP A 16 37.384 28.670 23.844 1.00 0.00 C ATOM 237 C ASP A 16 37.282 27.555 22.820 1.00 0.00 C ATOM 238 O ASP A 16 37.837 27.548 21.719 1.00 0.00 O ATOM 239 CB ASP A 16 38.024 29.984 23.380 1.00 0.00 C ATOM 240 CG ASP A 16 37.309 30.659 22.210 1.00 0.00 C ATOM 241 OD1 ASP A 16 36.218 31.236 22.421 1.00 0.00 O ATOM 242 OD2 ASP A 16 37.884 30.682 21.095 1.00 0.00 O1- ATOM 0 H ASP A 16 39.122 28.041 24.818 1.00 0.00 H new ATOM 0 HA ASP A 16 36.358 28.957 24.075 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.051 30.677 24.221 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.058 29.789 23.094 1.00 0.00 H new ATOM 247 N VAL A 17 36.614 26.540 23.342 1.00 0.00 N ATOM 248 CA VAL A 17 36.385 25.218 22.805 1.00 0.00 C ATOM 249 C VAL A 17 35.639 25.305 21.463 1.00 0.00 C ATOM 250 O VAL A 17 34.876 26.242 21.210 1.00 0.00 O ATOM 251 CB VAL A 17 35.566 24.469 23.860 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.408 22.974 23.535 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.053 24.490 25.299 1.00 0.00 C ATOM 0 H VAL A 17 36.171 26.639 24.255 1.00 0.00 H new ATOM 0 HA VAL A 17 37.319 24.695 22.601 1.00 0.00 H new ATOM 0 HB VAL A 17 34.642 25.045 23.802 1.00 0.00 H new ATOM 0 HG11 VAL A 17 34.819 22.492 24.316 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.901 22.862 22.577 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.392 22.507 23.482 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.368 23.917 25.923 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.048 24.049 25.353 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.093 25.520 25.655 1.00 0.00 H new ATOM 263 N LYS A 18 35.824 24.301 20.603 1.00 0.00 N ATOM 264 CA LYS A 18 35.405 24.321 19.185 1.00 0.00 C ATOM 265 C LYS A 18 33.904 24.462 18.880 1.00 0.00 C ATOM 266 O LYS A 18 33.573 24.713 17.724 1.00 0.00 O ATOM 267 CB LYS A 18 35.998 23.111 18.433 1.00 0.00 C ATOM 268 CG LYS A 18 37.532 23.085 18.320 1.00 0.00 C ATOM 269 CD LYS A 18 38.148 24.388 17.771 1.00 0.00 C ATOM 270 CE LYS A 18 39.231 24.121 16.724 1.00 0.00 C ATOM 271 NZ LYS A 18 38.629 23.798 15.407 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.279 23.428 20.871 1.00 0.00 H new ATOM 0 HA LYS A 18 35.816 25.262 18.821 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.673 22.199 18.935 1.00 0.00 H new ATOM 0 HB3 LYS A 18 35.577 23.089 17.428 1.00 0.00 H new ATOM 0 HG2 LYS A 18 37.954 22.883 19.305 1.00 0.00 H new ATOM 0 HG3 LYS A 18 37.823 22.258 17.673 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.362 25.001 17.330 1.00 0.00 H new ATOM 0 HD3 LYS A 18 38.575 24.961 18.594 1.00 0.00 H new ATOM 0 HE2 LYS A 18 39.874 24.996 16.629 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.863 23.295 17.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 39.384 23.621 14.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 38.035 22.949 15.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 38.046 24.597 15.087 1.00 0.00 H new ATOM 285 N GLY A 19 33.002 24.386 19.861 1.00 0.00 N ATOM 286 CA GLY A 19 31.583 24.730 19.657 1.00 0.00 C ATOM 287 C GLY A 19 31.321 26.233 19.423 1.00 0.00 C ATOM 288 O GLY A 19 30.298 26.588 18.838 1.00 0.00 O ATOM 0 H GLY A 19 33.225 24.088 20.811 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.205 24.170 18.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.014 24.405 20.528 1.00 0.00 H new ATOM 292 N ASP A 20 32.278 27.090 19.807 1.00 0.00 N ATOM 293 CA ASP A 20 32.327 28.556 19.677 1.00 0.00 C ATOM 294 C ASP A 20 31.126 29.364 20.208 1.00 0.00 C ATOM 295 O ASP A 20 30.094 29.509 19.548 1.00 0.00 O ATOM 296 CB ASP A 20 32.692 29.005 18.247 1.00 0.00 C ATOM 297 CG ASP A 20 34.192 28.921 17.946 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.992 29.458 18.753 1.00 0.00 O ATOM 299 OD2 ASP A 20 34.587 28.400 16.871 1.00 0.00 O1- ATOM 0 H ASP A 20 33.121 26.740 20.262 1.00 0.00 H new ATOM 0 HA ASP A 20 33.132 28.808 20.368 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.150 28.387 17.531 1.00 0.00 H new ATOM 0 HB3 ASP A 20 32.357 30.032 18.100 1.00 0.00 H new ATOM 304 N CYS A 21 31.323 30.036 21.350 1.00 0.00 N ATOM 305 CA CYS A 21 30.398 31.052 21.874 1.00 0.00 C ATOM 306 C CYS A 21 30.459 32.360 21.076 1.00 0.00 C ATOM 307 O CYS A 21 29.453 33.066 20.962 1.00 0.00 O ATOM 308 CB CYS A 21 30.742 31.342 23.338 1.00 0.00 C ATOM 309 SG CYS A 21 29.521 32.395 24.144 1.00 0.00 S ATOM 0 H CYS A 21 32.139 29.888 21.944 1.00 0.00 H new ATOM 0 HA CYS A 21 29.387 30.654 21.784 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.820 30.401 23.882 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.720 31.821 23.389 1.00 0.00 H new ATOM 314 N LYS A 22 31.623 32.668 20.476 1.00 0.00 N ATOM 315 CA LYS A 22 31.846 33.814 19.581 1.00 0.00 C ATOM 316 C LYS A 22 30.679 34.012 18.615 1.00 0.00 C ATOM 317 O LYS A 22 30.183 35.123 18.513 1.00 0.00 O ATOM 318 CB LYS A 22 33.169 33.578 18.819 1.00 0.00 C ATOM 319 CG LYS A 22 33.435 34.530 17.635 1.00 0.00 C ATOM 320 CD LYS A 22 33.551 36.009 18.031 1.00 0.00 C ATOM 321 CE LYS A 22 34.871 36.291 18.755 1.00 0.00 C ATOM 322 NZ LYS A 22 35.995 36.458 17.811 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.463 32.105 20.607 1.00 0.00 H new ATOM 0 HA LYS A 22 31.913 34.728 20.170 1.00 0.00 H new ATOM 0 HB2 LYS A 22 33.995 33.666 19.525 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.175 32.554 18.447 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.356 34.225 17.138 1.00 0.00 H new ATOM 0 HG3 LYS A 22 32.630 34.422 16.908 1.00 0.00 H new ATOM 0 HD2 LYS A 22 33.483 36.632 17.140 1.00 0.00 H new ATOM 0 HD3 LYS A 22 32.715 36.281 18.675 1.00 0.00 H new ATOM 0 HE2 LYS A 22 34.768 37.192 19.359 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.091 35.472 19.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.869 36.647 18.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.111 35.589 17.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 35.798 37.256 17.174 1.00 0.00 H new ATOM 336 N ARG A 23 30.196 32.952 17.955 1.00 0.00 N ATOM 337 CA ARG A 23 29.154 33.033 16.912 1.00 0.00 C ATOM 338 C ARG A 23 27.789 33.508 17.408 1.00 0.00 C ATOM 339 O ARG A 23 27.128 34.265 16.700 1.00 0.00 O ATOM 340 CB ARG A 23 29.030 31.671 16.216 1.00 0.00 C ATOM 341 CG ARG A 23 30.335 31.277 15.514 1.00 0.00 C ATOM 342 CD ARG A 23 30.205 29.974 14.728 1.00 0.00 C ATOM 343 NE ARG A 23 30.002 28.785 15.575 1.00 0.00 N ATOM 344 CZ ARG A 23 29.947 27.541 15.138 1.00 0.00 C ATOM 345 NH1 ARG A 23 29.982 27.249 13.869 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.852 26.558 15.986 1.00 0.00 N ATOM 0 H ARG A 23 30.519 32.000 18.129 1.00 0.00 H new ATOM 0 HA ARG A 23 29.480 33.801 16.210 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.766 30.909 16.950 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.220 31.706 15.487 1.00 0.00 H new ATOM 0 HG2 ARG A 23 30.636 32.077 14.838 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.126 31.172 16.256 1.00 0.00 H new ATOM 0 HD2 ARG A 23 29.369 30.061 14.034 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.104 29.832 14.128 1.00 0.00 H new ATOM 0 HE ARG A 23 29.896 28.936 16.578 1.00 0.00 H new ATOM 0 HH11 ARG A 23 30.054 27.994 13.176 1.00 0.00 H new ATOM 0 HH12 ARG A 23 29.937 26.275 13.568 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.820 26.750 16.987 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.809 25.596 15.649 1.00 0.00 H new ATOM 360 N HIS A 24 27.408 33.154 18.632 1.00 0.00 N ATOM 361 CA HIS A 24 26.190 33.656 19.281 1.00 0.00 C ATOM 362 C HIS A 24 26.342 35.137 19.661 1.00 0.00 C ATOM 363 O HIS A 24 25.492 35.947 19.294 1.00 0.00 O ATOM 364 CB HIS A 24 25.821 32.726 20.458 1.00 0.00 C ATOM 365 CG HIS A 24 25.334 33.420 21.700 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.054 33.936 21.921 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.102 33.641 22.804 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.092 34.469 23.158 1.00 0.00 C ATOM 369 NE2 HIS A 24 25.307 34.308 23.706 1.00 0.00 N ATOM 0 H HIS A 24 27.939 32.504 19.212 1.00 0.00 H new ATOM 0 HA HIS A 24 25.349 33.632 18.589 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.049 32.033 20.123 1.00 0.00 H new ATOM 0 HB3 HIS A 24 26.696 32.129 20.715 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.133 33.349 22.943 1.00 0.00 H new ATOM 0 HE1 HIS A 24 23.260 34.958 23.642 1.00 0.00 H new ATOM 0 HE2 HIS A 24 25.592 34.626 24.632 1.00 0.00 H new ATOM 377 N CYS A 25 27.455 35.529 20.284 1.00 0.00 N ATOM 378 CA CYS A 25 27.687 36.942 20.623 1.00 0.00 C ATOM 379 C CYS A 25 27.932 37.834 19.383 1.00 0.00 C ATOM 380 O CYS A 25 27.547 39.006 19.373 1.00 0.00 O ATOM 381 CB CYS A 25 28.807 37.035 21.667 1.00 0.00 C ATOM 382 SG CYS A 25 28.316 36.489 23.329 1.00 0.00 S ATOM 0 H CYS A 25 28.206 34.898 20.564 1.00 0.00 H new ATOM 0 HA CYS A 25 26.774 37.345 21.062 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.652 36.433 21.333 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.153 38.067 21.722 1.00 0.00 H new ATOM 387 N LYS A 26 28.472 37.280 18.291 1.00 0.00 N ATOM 388 CA LYS A 26 28.676 37.970 17.009 1.00 0.00 C ATOM 389 C LYS A 26 27.366 38.456 16.382 1.00 0.00 C ATOM 390 O LYS A 26 27.382 39.493 15.720 1.00 0.00 O ATOM 391 CB LYS A 26 29.447 37.018 16.074 1.00 0.00 C ATOM 392 CG LYS A 26 29.857 37.569 14.701 1.00 0.00 C ATOM 393 CD LYS A 26 30.797 38.791 14.760 1.00 0.00 C ATOM 394 CE LYS A 26 30.102 40.152 14.609 1.00 0.00 C ATOM 395 NZ LYS A 26 29.310 40.247 13.360 1.00 0.00 N1+ ATOM 0 H LYS A 26 28.789 36.311 18.273 1.00 0.00 H new ATOM 0 HA LYS A 26 29.257 38.876 17.179 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.349 36.693 16.591 1.00 0.00 H new ATOM 0 HB3 LYS A 26 28.834 36.131 15.914 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.347 36.776 14.136 1.00 0.00 H new ATOM 0 HG3 LYS A 26 28.958 37.844 14.150 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.329 38.775 15.711 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.546 38.693 13.974 1.00 0.00 H new ATOM 0 HE2 LYS A 26 29.448 40.320 15.464 1.00 0.00 H new ATOM 0 HE3 LYS A 26 30.852 40.943 14.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 29.203 41.246 13.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.799 39.735 12.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 28.371 39.827 13.512 1.00 0.00 H new ATOM 409 N ALA A 27 26.234 37.804 16.655 1.00 0.00 N ATOM 410 CA ALA A 27 24.917 38.244 16.191 1.00 0.00 C ATOM 411 C ALA A 27 24.467 39.583 16.821 1.00 0.00 C ATOM 412 O ALA A 27 23.587 40.265 16.292 1.00 0.00 O ATOM 413 CB ALA A 27 23.915 37.131 16.504 1.00 0.00 C ATOM 0 H ALA A 27 26.206 36.948 17.209 1.00 0.00 H new ATOM 0 HA ALA A 27 24.970 38.431 15.119 1.00 0.00 H new ATOM 0 HB1 ALA A 27 22.922 37.431 16.169 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.212 36.218 15.988 1.00 0.00 H new ATOM 0 HB3 ALA A 27 23.896 36.950 17.579 1.00 0.00 H new ATOM 419 N GLU A 28 25.070 39.957 17.952 1.00 0.00 N ATOM 420 CA GLU A 28 24.890 41.223 18.668 1.00 0.00 C ATOM 421 C GLU A 28 26.057 42.206 18.434 1.00 0.00 C ATOM 422 O GLU A 28 26.099 43.270 19.062 1.00 0.00 O ATOM 423 CB GLU A 28 24.764 40.887 20.163 1.00 0.00 C ATOM 424 CG GLU A 28 23.492 40.121 20.506 1.00 0.00 C ATOM 425 CD GLU A 28 22.301 41.072 20.649 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.432 41.105 19.746 1.00 0.00 O ATOM 427 OE2 GLU A 28 22.233 41.823 21.660 1.00 0.00 O1- ATOM 0 H GLU A 28 25.738 39.346 18.422 1.00 0.00 H new ATOM 0 HA GLU A 28 23.996 41.723 18.295 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.628 40.297 20.469 1.00 0.00 H new ATOM 0 HB3 GLU A 28 24.789 41.812 20.739 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.284 39.387 19.728 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.635 39.569 21.435 1.00 0.00 H new ATOM 434 N ASP A 29 27.007 41.846 17.561 1.00 0.00 N ATOM 435 CA ASP A 29 28.308 42.499 17.343 1.00 0.00 C ATOM 436 C ASP A 29 29.182 42.546 18.621 1.00 0.00 C ATOM 437 O ASP A 29 29.885 43.529 18.875 1.00 0.00 O ATOM 438 CB ASP A 29 28.139 43.837 16.595 1.00 0.00 C ATOM 439 CG ASP A 29 29.396 44.257 15.820 1.00 0.00 C ATOM 440 OD1 ASP A 29 29.935 45.363 16.061 1.00 0.00 O ATOM 441 OD2 ASP A 29 29.810 43.516 14.896 1.00 0.00 O1- ATOM 0 H ASP A 29 26.881 41.040 16.949 1.00 0.00 H new ATOM 0 HA ASP A 29 28.898 41.875 16.672 1.00 0.00 H new ATOM 0 HB2 ASP A 29 27.302 43.755 15.901 1.00 0.00 H new ATOM 0 HB3 ASP A 29 27.884 44.617 17.312 1.00 0.00 H new ATOM 446 N LYS A 30 29.117 41.481 19.442 1.00 0.00 N ATOM 447 CA LYS A 30 29.838 41.316 20.721 1.00 0.00 C ATOM 448 C LYS A 30 30.863 40.173 20.706 1.00 0.00 C ATOM 449 O LYS A 30 30.734 39.208 19.956 1.00 0.00 O ATOM 450 CB LYS A 30 28.843 41.033 21.863 1.00 0.00 C ATOM 451 CG LYS A 30 27.761 42.089 22.089 1.00 0.00 C ATOM 452 CD LYS A 30 28.338 43.406 22.618 1.00 0.00 C ATOM 453 CE LYS A 30 27.236 44.463 22.707 1.00 0.00 C ATOM 454 NZ LYS A 30 26.766 44.863 21.361 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.533 40.674 19.223 1.00 0.00 H new ATOM 0 HA LYS A 30 30.373 42.253 20.875 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.355 40.079 21.664 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.407 40.916 22.788 1.00 0.00 H new ATOM 0 HG2 LYS A 30 27.236 42.275 21.152 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.025 41.707 22.796 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.782 43.249 23.601 1.00 0.00 H new ATOM 0 HD3 LYS A 30 29.134 43.754 21.960 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.399 44.072 23.286 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.610 45.338 23.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 26.106 45.662 21.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.580 45.147 20.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.281 44.061 20.910 1.00 0.00 H new ATOM 468 N GLU A 31 31.847 40.251 21.599 1.00 0.00 N ATOM 469 CA GLU A 31 32.765 39.147 21.924 1.00 0.00 C ATOM 470 C GLU A 31 32.027 38.122 22.799 1.00 0.00 C ATOM 471 O GLU A 31 31.149 38.504 23.574 1.00 0.00 O ATOM 472 CB GLU A 31 33.994 39.681 22.682 1.00 0.00 C ATOM 473 CG GLU A 31 34.946 40.553 21.846 1.00 0.00 C ATOM 474 CD GLU A 31 35.819 39.739 20.878 1.00 0.00 C ATOM 475 OE1 GLU A 31 35.787 39.999 19.650 1.00 0.00 O ATOM 476 OE2 GLU A 31 36.573 38.844 21.335 1.00 0.00 O1- ATOM 0 H GLU A 31 32.038 41.100 22.132 1.00 0.00 H new ATOM 0 HA GLU A 31 33.101 38.675 21.000 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.650 40.263 23.537 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.555 38.834 23.077 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.361 41.276 21.277 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.591 41.121 22.516 1.00 0.00 H new ATOM 483 N GLY A 32 32.388 36.840 22.712 1.00 0.00 N ATOM 484 CA GLY A 32 31.766 35.743 23.464 1.00 0.00 C ATOM 485 C GLY A 32 32.765 35.046 24.380 1.00 0.00 C ATOM 486 O GLY A 32 33.594 34.275 23.894 1.00 0.00 O ATOM 0 H GLY A 32 33.141 36.526 22.100 1.00 0.00 H new ATOM 0 HA2 GLY A 32 30.939 36.133 24.058 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.345 35.018 22.767 1.00 0.00 H new ATOM 490 N ILE A 33 32.691 35.311 25.689 1.00 0.00 N ATOM 491 CA ILE A 33 33.657 34.825 26.685 1.00 0.00 C ATOM 492 C ILE A 33 33.094 33.699 27.559 1.00 0.00 C ATOM 493 O ILE A 33 32.170 33.858 28.356 1.00 0.00 O ATOM 494 CB ILE A 33 34.355 35.963 27.470 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.468 37.101 28.014 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.411 36.604 26.550 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.748 36.777 29.324 1.00 0.00 C ATOM 0 H ILE A 33 31.947 35.878 26.094 1.00 0.00 H new ATOM 0 HA ILE A 33 34.466 34.359 26.122 1.00 0.00 H new ATOM 0 HB ILE A 33 34.756 35.469 28.355 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.087 37.986 28.164 1.00 0.00 H new ATOM 0 HG13 ILE A 33 32.724 37.356 27.259 1.00 0.00 H new ATOM 0 HG21 ILE A 33 35.916 37.410 27.082 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.141 35.851 26.254 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.924 37.006 25.662 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.148 37.634 29.631 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.099 35.913 29.179 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.483 36.553 30.097 1.00 0.00 H new ATOM 509 N CYS A 34 33.678 32.516 27.414 1.00 0.00 N ATOM 510 CA CYS A 34 33.337 31.322 28.180 1.00 0.00 C ATOM 511 C CYS A 34 33.999 31.330 29.570 1.00 0.00 C ATOM 512 O CYS A 34 34.889 30.535 29.847 1.00 0.00 O ATOM 513 CB CYS A 34 33.732 30.108 27.336 1.00 0.00 C ATOM 514 SG CYS A 34 33.119 30.145 25.628 1.00 0.00 S ATOM 0 H CYS A 34 34.426 32.355 26.739 1.00 0.00 H new ATOM 0 HA CYS A 34 32.266 31.287 28.382 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.819 30.034 27.317 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.359 29.207 27.823 1.00 0.00 H new ATOM 519 N HIS A 35 33.598 32.261 30.440 1.00 0.00 N ATOM 520 CA HIS A 35 34.238 32.597 31.733 1.00 0.00 C ATOM 521 C HIS A 35 34.261 31.513 32.835 1.00 0.00 C ATOM 522 O HIS A 35 34.540 31.813 33.999 1.00 0.00 O ATOM 523 CB HIS A 35 33.594 33.894 32.256 1.00 0.00 C ATOM 524 CG HIS A 35 32.116 33.756 32.546 1.00 0.00 C ATOM 525 ND1 HIS A 35 31.115 33.854 31.628 1.00 0.00 N flip ATOM 526 CD2 HIS A 35 31.547 33.474 33.790 1.00 0.00 C flip ATOM 527 CE1 HIS A 35 29.932 33.636 32.300 1.00 0.00 C flip ATOM 528 NE2 HIS A 35 30.217 33.421 33.593 1.00 0.00 N flip ATOM 0 H HIS A 35 32.775 32.836 30.260 1.00 0.00 H new ATOM 0 HA HIS A 35 35.298 32.706 31.505 1.00 0.00 H new ATOM 0 HB2 HIS A 35 34.108 34.205 33.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 33.740 34.686 31.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.070 33.328 34.724 1.00 0.00 H new ATOM 0 HE1 HIS A 35 28.945 33.638 31.861 1.00 0.00 H new ATOM 0 HE2 HIS A 35 29.526 33.243 34.321 1.00 0.00 H new ATOM 536 N GLY A 36 33.981 30.259 32.503 1.00 0.00 N ATOM 537 CA GLY A 36 33.926 29.130 33.429 1.00 0.00 C ATOM 538 C GLY A 36 33.286 27.939 32.731 1.00 0.00 C ATOM 539 O GLY A 36 33.775 27.515 31.685 1.00 0.00 O ATOM 0 H GLY A 36 33.777 29.987 31.541 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.930 28.872 33.766 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.351 29.399 34.315 1.00 0.00 H new ATOM 543 N THR A 37 32.191 27.415 33.277 1.00 0.00 N ATOM 544 CA THR A 37 31.328 26.410 32.629 1.00 0.00 C ATOM 545 C THR A 37 30.167 27.015 31.836 1.00 0.00 C ATOM 546 O THR A 37 29.478 26.274 31.138 1.00 0.00 O ATOM 547 CB THR A 37 30.792 25.380 33.638 1.00 0.00 C ATOM 548 OG1 THR A 37 30.186 25.962 34.777 1.00 0.00 O ATOM 549 CG2 THR A 37 31.886 24.429 34.101 1.00 0.00 C ATOM 0 H THR A 37 31.864 27.680 34.206 1.00 0.00 H new ATOM 0 HA THR A 37 31.976 25.905 31.913 1.00 0.00 H new ATOM 0 HB THR A 37 30.023 24.832 33.093 1.00 0.00 H new ATOM 0 HG1 THR A 37 29.866 25.254 35.375 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.471 23.716 34.813 1.00 0.00 H new ATOM 0 HG22 THR A 37 32.289 23.892 33.242 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.683 24.997 34.580 1.00 0.00 H new ATOM 557 N LYS A 38 29.950 28.335 31.915 1.00 0.00 N ATOM 558 CA LYS A 38 28.948 29.111 31.165 1.00 0.00 C ATOM 559 C LYS A 38 29.612 30.202 30.303 1.00 0.00 C ATOM 560 O LYS A 38 30.773 30.557 30.523 1.00 0.00 O ATOM 561 CB LYS A 38 27.941 29.718 32.161 1.00 0.00 C ATOM 562 CG LYS A 38 27.333 28.733 33.177 1.00 0.00 C ATOM 563 CD LYS A 38 26.566 27.563 32.540 1.00 0.00 C ATOM 564 CE LYS A 38 25.940 26.653 33.603 1.00 0.00 C ATOM 565 NZ LYS A 38 26.934 25.926 34.434 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.500 28.925 32.539 1.00 0.00 H new ATOM 0 HA LYS A 38 28.421 28.449 30.478 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.438 30.518 32.710 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.129 30.176 31.596 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.132 28.332 33.800 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.658 29.279 33.836 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.784 27.952 31.887 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.243 26.981 31.915 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.307 27.255 34.255 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.293 25.927 33.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.829 24.902 34.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.894 26.218 34.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.776 26.148 35.438 1.00 0.00 H new ATOM 579 N CYS A 39 28.875 30.761 29.338 1.00 0.00 N ATOM 580 CA CYS A 39 29.332 31.858 28.479 1.00 0.00 C ATOM 581 C CYS A 39 28.464 33.127 28.559 1.00 0.00 C ATOM 582 O CYS A 39 27.229 33.095 28.565 1.00 0.00 O ATOM 583 CB CYS A 39 29.468 31.393 27.028 1.00 0.00 C ATOM 584 SG CYS A 39 30.273 32.651 25.998 1.00 0.00 S ATOM 0 H CYS A 39 27.924 30.457 29.128 1.00 0.00 H new ATOM 0 HA CYS A 39 30.311 32.142 28.866 1.00 0.00 H new ATOM 0 HB2 CYS A 39 30.046 30.469 26.994 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.481 31.167 26.623 1.00 0.00 H new ATOM 589 N LYS A 40 29.149 34.273 28.537 1.00 0.00 N ATOM 590 CA LYS A 40 28.626 35.641 28.636 1.00 0.00 C ATOM 591 C LYS A 40 29.237 36.490 27.519 1.00 0.00 C ATOM 592 O LYS A 40 30.380 36.245 27.135 1.00 0.00 O ATOM 593 CB LYS A 40 28.939 36.127 30.064 1.00 0.00 C ATOM 594 CG LYS A 40 29.046 37.634 30.301 1.00 0.00 C ATOM 595 CD LYS A 40 29.140 37.960 31.803 1.00 0.00 C ATOM 596 CE LYS A 40 30.479 37.545 32.437 1.00 0.00 C ATOM 597 NZ LYS A 40 30.468 37.711 33.911 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.165 34.270 28.442 1.00 0.00 H new ATOM 0 HA LYS A 40 27.548 35.710 28.490 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.165 35.739 30.726 1.00 0.00 H new ATOM 0 HB3 LYS A 40 29.880 35.673 30.373 1.00 0.00 H new ATOM 0 HG2 LYS A 40 29.925 38.023 29.787 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.178 38.134 29.872 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.997 39.031 31.944 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.327 37.458 32.328 1.00 0.00 H new ATOM 0 HE2 LYS A 40 30.690 36.505 32.190 1.00 0.00 H new ATOM 0 HE3 LYS A 40 31.284 38.144 32.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 31.388 37.421 34.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.292 38.708 34.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 29.717 37.120 34.321 1.00 0.00 H new ATOM 611 N CYS A 41 28.521 37.481 26.985 1.00 0.00 N ATOM 612 CA CYS A 41 29.159 38.401 26.040 1.00 0.00 C ATOM 613 C CYS A 41 30.035 39.428 26.760 1.00 0.00 C ATOM 614 O CYS A 41 29.701 39.923 27.844 1.00 0.00 O ATOM 615 CB CYS A 41 28.200 39.079 25.063 1.00 0.00 C ATOM 616 SG CYS A 41 27.125 37.976 24.087 1.00 0.00 S ATOM 0 H CYS A 41 27.537 37.665 27.180 1.00 0.00 H new ATOM 0 HA CYS A 41 29.796 37.768 25.422 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.566 39.764 25.626 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.787 39.684 24.372 1.00 0.00 H new ATOM 621 N GLY A 42 31.153 39.763 26.123 1.00 0.00 N ATOM 622 CA GLY A 42 32.164 40.656 26.664 1.00 0.00 C ATOM 623 C GLY A 42 31.842 42.102 26.322 1.00 0.00 C ATOM 624 O GLY A 42 31.061 42.768 27.005 1.00 0.00 O ATOM 0 H GLY A 42 31.384 39.411 25.194 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.220 40.537 27.746 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.142 40.391 26.263 1.00 0.00 H new ATOM 628 N VAL A 43 32.435 42.568 25.228 1.00 0.00 N ATOM 629 CA VAL A 43 32.388 43.942 24.731 1.00 0.00 C ATOM 630 C VAL A 43 32.160 43.954 23.211 1.00 0.00 C ATOM 631 O VAL A 43 32.264 42.898 22.580 1.00 0.00 O ATOM 632 CB VAL A 43 33.708 44.666 25.103 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.891 44.744 26.623 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.954 43.993 24.506 1.00 0.00 C ATOM 0 H VAL A 43 32.995 41.962 24.628 1.00 0.00 H new ATOM 0 HA VAL A 43 31.555 44.470 25.195 1.00 0.00 H new ATOM 0 HB VAL A 43 33.616 45.665 24.678 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.825 45.257 26.851 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.059 45.294 27.062 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.919 43.737 27.038 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.844 44.547 24.803 1.00 0.00 H new ATOM 0 HG22 VAL A 43 35.025 42.969 24.872 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.877 43.985 23.419 1.00 0.00 H new ATOM 644 N PRO A 44 31.836 45.110 22.605 1.00 0.00 N ATOM 645 CA PRO A 44 31.842 45.306 21.154 1.00 0.00 C ATOM 646 C PRO A 44 33.138 44.787 20.502 1.00 0.00 C ATOM 647 O PRO A 44 34.234 45.057 21.008 1.00 0.00 O ATOM 648 CB PRO A 44 31.674 46.819 20.972 1.00 0.00 C ATOM 649 CG PRO A 44 30.829 47.226 22.177 1.00 0.00 C ATOM 650 CD PRO A 44 31.348 46.302 23.277 1.00 0.00 C ATOM 0 HA PRO A 44 31.048 44.743 20.664 1.00 0.00 H new ATOM 0 HB2 PRO A 44 32.636 47.332 20.963 1.00 0.00 H new ATOM 0 HB3 PRO A 44 31.176 47.058 20.032 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.967 48.277 22.432 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.765 47.079 21.994 1.00 0.00 H new ATOM 0 HD2 PRO A 44 32.144 46.782 23.846 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.556 46.054 23.984 1.00 0.00 H new ATOM 658 N ILE A 45 33.024 44.039 19.398 1.00 0.00 N ATOM 659 CA ILE A 45 34.152 43.337 18.752 1.00 0.00 C ATOM 660 C ILE A 45 35.225 44.275 18.184 1.00 0.00 C ATOM 661 O ILE A 45 36.398 43.896 18.161 1.00 0.00 O ATOM 662 CB ILE A 45 33.668 42.350 17.660 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.933 43.010 16.469 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.775 41.272 18.279 1.00 0.00 C ATOM 665 CD1 ILE A 45 33.836 43.236 15.255 1.00 0.00 C ATOM 0 H ILE A 45 32.135 43.899 18.917 1.00 0.00 H new ATOM 0 HA ILE A 45 34.626 42.771 19.554 1.00 0.00 H new ATOM 0 HB ILE A 45 34.577 41.912 17.247 1.00 0.00 H new ATOM 0 HG12 ILE A 45 32.092 42.382 16.176 1.00 0.00 H new ATOM 0 HG13 ILE A 45 32.520 43.966 16.790 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.442 40.585 17.501 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.338 40.721 19.032 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.908 41.741 18.745 1.00 0.00 H new ATOM 0 HD11 ILE A 45 33.260 43.701 14.455 1.00 0.00 H new ATOM 0 HD12 ILE A 45 34.664 43.888 15.534 1.00 0.00 H new ATOM 0 HD13 ILE A 45 34.228 42.279 14.910 1.00 0.00 H new ATOM 677 N SER A 46 34.829 45.470 17.731 1.00 0.00 N ATOM 678 CA SER A 46 35.650 46.615 17.335 1.00 0.00 C ATOM 679 C SER A 46 36.972 46.324 16.594 1.00 0.00 C ATOM 680 O SER A 46 37.974 47.007 16.816 1.00 0.00 O ATOM 681 CB SER A 46 35.856 47.494 18.563 1.00 0.00 C ATOM 682 OG SER A 46 34.642 47.920 19.157 1.00 0.00 O ATOM 0 H SER A 46 33.836 45.677 17.623 1.00 0.00 H new ATOM 0 HA SER A 46 35.087 47.130 16.556 1.00 0.00 H new ATOM 0 HB2 SER A 46 36.440 46.944 19.301 1.00 0.00 H new ATOM 0 HB3 SER A 46 36.441 48.369 18.281 1.00 0.00 H new ATOM 0 HG SER A 46 34.838 48.477 19.939 1.00 0.00 H new ATOM 688 N TYR A 47 36.980 45.316 15.713 1.00 0.00 N ATOM 689 CA TYR A 47 38.120 44.843 14.927 1.00 0.00 C ATOM 690 C TYR A 47 39.445 44.726 15.718 1.00 0.00 C ATOM 691 O TYR A 47 40.497 45.224 15.294 1.00 0.00 O ATOM 692 CB TYR A 47 38.167 45.612 13.604 1.00 0.00 C ATOM 693 CG TYR A 47 36.990 45.279 12.698 1.00 0.00 C ATOM 694 CD1 TYR A 47 37.070 44.177 11.820 1.00 0.00 C ATOM 695 CD2 TYR A 47 35.796 46.021 12.776 1.00 0.00 C ATOM 696 CE1 TYR A 47 35.960 43.819 11.028 1.00 0.00 C ATOM 697 CE2 TYR A 47 34.682 45.660 11.991 1.00 0.00 C ATOM 698 CZ TYR A 47 34.760 44.556 11.114 1.00 0.00 C ATOM 699 OH TYR A 47 33.683 44.190 10.365 1.00 0.00 O ATOM 0 H TYR A 47 36.136 44.777 15.520 1.00 0.00 H new ATOM 0 HA TYR A 47 37.969 43.795 14.670 1.00 0.00 H new ATOM 0 HB2 TYR A 47 38.173 46.683 13.809 1.00 0.00 H new ATOM 0 HB3 TYR A 47 39.098 45.382 13.086 1.00 0.00 H new ATOM 0 HD1 TYR A 47 37.984 43.606 11.755 1.00 0.00 H new ATOM 0 HD2 TYR A 47 35.733 46.870 13.440 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.028 42.978 10.354 1.00 0.00 H new ATOM 0 HE2 TYR A 47 33.767 46.229 12.061 1.00 0.00 H new ATOM 0 HH TYR A 47 32.938 44.801 10.543 1.00 0.00 H new ATOM 709 N LEU A 48 39.366 44.067 16.884 1.00 0.00 N ATOM 710 CA LEU A 48 40.471 43.756 17.813 1.00 0.00 C ATOM 711 C LEU A 48 41.195 42.436 17.492 1.00 0.00 C ATOM 712 O LEU A 48 41.109 41.953 16.335 1.00 0.00 O ATOM 713 CB LEU A 48 39.899 43.791 19.253 1.00 0.00 C ATOM 714 CG LEU A 48 39.282 45.125 19.708 1.00 0.00 C ATOM 715 CD1 LEU A 48 38.645 44.938 21.082 1.00 0.00 C ATOM 716 CD2 LEU A 48 40.334 46.230 19.797 1.00 0.00 C ATOM 717 OXT LEU A 48 41.895 41.885 18.369 1.00 0.00 O1- ATOM 0 H LEU A 48 38.473 43.713 17.228 1.00 0.00 H new ATOM 0 HA LEU A 48 41.251 44.509 17.703 1.00 0.00 H new ATOM 0 HB2 LEU A 48 39.138 43.015 19.338 1.00 0.00 H new ATOM 0 HB3 LEU A 48 40.699 43.530 19.946 1.00 0.00 H new ATOM 0 HG LEU A 48 38.535 45.421 18.971 1.00 0.00 H new ATOM 0 HD11 LEU A 48 38.206 45.880 21.411 1.00 0.00 H new ATOM 0 HD12 LEU A 48 37.868 44.176 21.022 1.00 0.00 H new ATOM 0 HD13 LEU A 48 39.406 44.624 21.796 1.00 0.00 H new ATOM 0 HD21 LEU A 48 39.861 47.157 20.121 1.00 0.00 H new ATOM 0 HD22 LEU A 48 41.102 45.944 20.515 1.00 0.00 H new ATOM 0 HD23 LEU A 48 40.790 46.378 18.818 1.00 0.00 H new TER 729 LEU A 48