USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 526 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: 1 68 ASN :FLIP amide:sc= -0.778 F(o=-8,f=-6.1) USER MOD Set 1.2: 1 83 HIS :FLIP no HE2:sc= -5.35! C(o=-8.5!,f=-6.1!) USER MOD Set 2.1: 1 25 GLN :FLIP amide:sc= -0.172 X(o=-14,f=-13) USER MOD Set 2.2: 1 30 ASN : amide:sc= -8.64! C(o=-13!,f=-13!) USER MOD Set 2.3: 1 33 THR OG1 : rot -137:sc= -4.45! USER MOD Single : 1 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0826) USER MOD Single : 1 12 GLN : amide:sc= -6.92! C(o=-6.9!,f=-22!) USER MOD Single : 1 20 SER OG : rot 30:sc= 0.902 USER MOD Single : 1 23 ASN : amide:sc= -2.85! C(o=-2.8!,f=-6.3!) USER MOD Single : 1 35 LYS NZ :NH3+ -115:sc= 1.17 (180deg=-1.06) USER MOD Single : 1 37 THR OG1 : rot 80:sc= -3.49! USER MOD Single : 1 40 SER OG : rot 73:sc= 0.891 USER MOD Single : 1 41 GLN :FLIP amide:sc= -1.54 F(o=-2.1,f=-1.5) USER MOD Single : 1 43 ASN : amide:sc= -6.67! C(o=-6.7!,f=-14!) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= -0.0507 K(o=-0.051,f=-0.56) USER MOD Single : 1 54 LYS NZ :NH3+ 143:sc= 0.0603 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ -136:sc= -0.0109 (180deg=-0.738) USER MOD Single : 1 58 THR OG1 : rot 74:sc= 1.21 USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 75 LYS NZ :NH3+ 165:sc=-0.00165 (180deg=-0.0704) USER MOD Single : 1 76 SER OG : rot 180:sc= 0 USER MOD Single : 1 77 SER OG : rot 157:sc= -0.263 USER MOD Single : 1 82 ASN : amide:sc= -3.63 K(o=-3.6,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 42 N VAL 1 4 -2.088 16.892 12.323 1.00 0.00 N ATOM 43 CA VAL 1 4 -1.951 16.211 11.073 1.00 0.00 C ATOM 44 C VAL 1 4 -0.739 16.748 10.320 1.00 0.00 C ATOM 45 O VAL 1 4 -0.832 17.714 9.564 1.00 0.00 O ATOM 46 CB VAL 1 4 -3.244 16.384 10.255 1.00 0.00 C ATOM 47 CG1 VAL 1 4 -3.455 17.839 9.860 1.00 0.00 C ATOM 48 CG2 VAL 1 4 -3.249 15.483 9.045 1.00 0.00 C ATOM 0 HA VAL 1 4 -1.792 15.146 11.244 1.00 0.00 H new ATOM 0 HB VAL 1 4 -4.080 16.089 10.890 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 -4.376 17.930 9.284 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 -3.527 18.453 10.758 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 -2.614 18.178 9.255 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 -4.174 15.628 8.487 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 -2.399 15.726 8.407 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 -3.177 14.444 9.365 1.00 0.00 H new ATOM 58 N CYS 1 5 0.408 16.125 10.557 1.00 0.00 N ATOM 59 CA CYS 1 5 1.649 16.561 9.917 1.00 0.00 C ATOM 60 C CYS 1 5 1.578 16.288 8.420 1.00 0.00 C ATOM 61 O CYS 1 5 1.837 15.174 7.964 1.00 0.00 O ATOM 62 CB CYS 1 5 2.885 15.855 10.520 1.00 0.00 C ATOM 63 SG CYS 1 5 2.577 14.858 12.026 1.00 0.00 S ATOM 0 H CYS 1 5 0.508 15.324 11.181 1.00 0.00 H new ATOM 0 HA CYS 1 5 1.758 17.631 10.095 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 3.316 15.205 9.759 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 3.634 16.612 10.755 1.00 0.00 H new ATOM 68 N GLY 1 6 1.210 17.319 7.663 1.00 0.00 N ATOM 69 CA GLY 1 6 1.083 17.185 6.224 1.00 0.00 C ATOM 70 C GLY 1 6 -0.359 16.961 5.790 1.00 0.00 C ATOM 71 O GLY 1 6 -0.617 16.566 4.653 1.00 0.00 O ATOM 0 H GLY 1 6 0.997 18.249 8.024 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 1.470 18.083 5.742 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 1.696 16.351 5.883 1.00 0.00 H new ATOM 75 N ASN 1 7 -1.300 17.210 6.705 1.00 0.00 N ATOM 76 CA ASN 1 7 -2.726 17.029 6.423 1.00 0.00 C ATOM 77 C ASN 1 7 -3.027 15.578 6.071 1.00 0.00 C ATOM 78 O ASN 1 7 -2.189 14.887 5.492 1.00 0.00 O ATOM 79 CB ASN 1 7 -3.174 17.937 5.273 1.00 0.00 C ATOM 80 CG ASN 1 7 -3.844 19.206 5.765 1.00 0.00 C ATOM 81 OD1 ASN 1 7 -3.222 20.266 5.828 1.00 0.00 O ATOM 82 ND2 ASN 1 7 -5.121 19.102 6.116 1.00 0.00 N ATOM 0 H ASN 1 7 -1.099 17.538 7.650 1.00 0.00 H new ATOM 0 HA ASN 1 7 -3.278 17.299 7.324 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 -2.310 18.199 4.663 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 -3.864 17.391 4.630 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 -5.625 19.922 6.454 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 -5.597 18.203 6.047 1.00 0.00 H new ATOM 89 N LYS 1 8 -4.229 15.120 6.416 1.00 0.00 N ATOM 90 CA LYS 1 8 -4.632 13.749 6.130 1.00 0.00 C ATOM 91 C LYS 1 8 -4.329 13.411 4.682 1.00 0.00 C ATOM 92 O LYS 1 8 -5.106 13.741 3.786 1.00 0.00 O ATOM 93 CB LYS 1 8 -6.124 13.560 6.413 1.00 0.00 C ATOM 94 CG LYS 1 8 -6.614 12.142 6.168 1.00 0.00 C ATOM 95 CD LYS 1 8 -6.011 11.165 7.164 1.00 0.00 C ATOM 96 CE LYS 1 8 -7.017 10.104 7.581 1.00 0.00 C ATOM 97 NZ LYS 1 8 -6.773 9.623 8.969 1.00 0.00 N ATOM 0 H LYS 1 8 -4.937 15.678 6.893 1.00 0.00 H new ATOM 0 HA LYS 1 8 -4.068 13.077 6.777 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 -6.326 13.832 7.449 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 -6.694 14.246 5.787 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 -7.701 12.114 6.241 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 -6.355 11.836 5.154 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 -5.137 10.686 6.722 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 -5.666 11.707 8.044 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 -8.025 10.512 7.510 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 -6.964 9.262 6.890 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 -7.528 8.964 9.246 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 -5.855 9.135 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 -6.764 10.433 9.621 1.00 0.00 H new ATOM 111 N ILE 1 9 -3.180 12.777 4.450 1.00 0.00 N ATOM 112 CA ILE 1 9 -2.779 12.432 3.085 1.00 0.00 C ATOM 113 C ILE 1 9 -3.949 11.894 2.283 1.00 0.00 C ATOM 114 O ILE 1 9 -4.646 10.971 2.706 1.00 0.00 O ATOM 115 CB ILE 1 9 -1.621 11.422 3.024 1.00 0.00 C ATOM 116 CG1 ILE 1 9 -1.820 10.276 4.013 1.00 0.00 C ATOM 117 CG2 ILE 1 9 -0.304 12.127 3.286 1.00 0.00 C ATOM 118 CD1 ILE 1 9 -2.736 9.187 3.499 1.00 0.00 C ATOM 0 H ILE 1 9 -2.520 12.496 5.175 1.00 0.00 H new ATOM 0 HA ILE 1 9 -2.427 13.366 2.647 1.00 0.00 H new ATOM 0 HB ILE 1 9 -1.604 10.990 2.023 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 -0.850 9.841 4.252 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 -2.228 10.675 4.942 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 0.511 11.404 3.241 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 -0.148 12.898 2.531 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 -0.327 12.586 4.274 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 -2.832 8.406 4.253 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 -3.719 9.608 3.286 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 -2.319 8.761 2.587 1.00 0.00 H new ATOM 130 N LEU 1 10 -4.166 12.502 1.129 1.00 0.00 N ATOM 131 CA LEU 1 10 -5.260 12.119 0.257 1.00 0.00 C ATOM 132 C LEU 1 10 -4.837 11.049 -0.749 1.00 0.00 C ATOM 133 O LEU 1 10 -5.567 10.745 -1.692 1.00 0.00 O ATOM 134 CB LEU 1 10 -5.808 13.362 -0.454 1.00 0.00 C ATOM 135 CG LEU 1 10 -4.763 14.289 -1.098 1.00 0.00 C ATOM 136 CD1 LEU 1 10 -4.245 15.303 -0.087 1.00 0.00 C ATOM 137 CD2 LEU 1 10 -3.612 13.498 -1.703 1.00 0.00 C ATOM 0 H LEU 1 10 -3.594 13.268 0.774 1.00 0.00 H new ATOM 0 HA LEU 1 10 -6.049 11.680 0.867 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 -6.502 13.036 -1.229 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 -6.385 13.943 0.266 1.00 0.00 H new ATOM 0 HG LEU 1 10 -5.256 14.828 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 -3.507 15.948 -0.564 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 -5.074 15.909 0.279 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 -3.782 14.779 0.749 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 -2.893 14.185 -2.149 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 -3.122 12.915 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 -3.996 12.826 -2.471 1.00 0.00 H new ATOM 149 N GLU 1 11 -3.657 10.479 -0.525 1.00 0.00 N ATOM 150 CA GLU 1 11 -3.111 9.427 -1.389 1.00 0.00 C ATOM 151 C GLU 1 11 -1.647 9.146 -1.050 1.00 0.00 C ATOM 152 O GLU 1 11 -0.763 9.333 -1.886 1.00 0.00 O ATOM 153 CB GLU 1 11 -3.220 9.822 -2.867 1.00 0.00 C ATOM 154 CG GLU 1 11 -2.467 11.097 -3.210 1.00 0.00 C ATOM 155 CD GLU 1 11 -1.247 10.844 -4.074 1.00 0.00 C ATOM 156 OE1 GLU 1 11 -1.287 9.905 -4.897 1.00 0.00 O ATOM 157 OE2 GLU 1 11 -0.252 11.585 -3.928 1.00 0.00 O ATOM 0 H GLU 1 11 -3.051 10.729 0.256 1.00 0.00 H new ATOM 0 HA GLU 1 11 -3.698 8.525 -1.215 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 -2.838 9.007 -3.482 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 -4.271 9.950 -3.124 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 -3.138 11.782 -3.728 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 -2.158 11.590 -2.288 1.00 0.00 H new ATOM 164 N GLN 1 12 -1.385 8.701 0.177 1.00 0.00 N ATOM 165 CA GLN 1 12 -0.015 8.413 0.591 1.00 0.00 C ATOM 166 C GLN 1 12 0.054 7.234 1.567 1.00 0.00 C ATOM 167 O GLN 1 12 0.255 6.091 1.155 1.00 0.00 O ATOM 168 CB GLN 1 12 0.622 9.658 1.216 1.00 0.00 C ATOM 169 CG GLN 1 12 0.932 10.763 0.212 1.00 0.00 C ATOM 170 CD GLN 1 12 -0.120 11.856 0.177 1.00 0.00 C ATOM 171 OE1 GLN 1 12 -1.307 11.591 -0.006 1.00 0.00 O ATOM 172 NE2 GLN 1 12 0.317 13.100 0.341 1.00 0.00 N ATOM 0 H GLN 1 12 -2.092 8.534 0.893 1.00 0.00 H new ATOM 0 HA GLN 1 12 0.544 8.131 -0.301 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 -0.048 10.052 1.980 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 1.544 9.368 1.719 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 1.898 11.206 0.456 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 1.024 10.325 -0.782 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 1.311 13.276 0.490 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 -0.341 13.879 0.318 1.00 0.00 H new ATOM 181 N GLY 1 13 -0.092 7.517 2.860 1.00 0.00 N ATOM 182 CA GLY 1 13 -0.021 6.466 3.865 1.00 0.00 C ATOM 183 C GLY 1 13 1.333 5.775 3.875 1.00 0.00 C ATOM 184 O GLY 1 13 1.467 4.665 4.390 1.00 0.00 O ATOM 0 H GLY 1 13 -0.258 8.453 3.230 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 -0.217 6.892 4.849 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 -0.802 5.730 3.675 1.00 0.00 H new ATOM 188 N GLU 1 14 2.326 6.447 3.288 1.00 0.00 N ATOM 189 CA GLU 1 14 3.704 5.948 3.180 1.00 0.00 C ATOM 190 C GLU 1 14 4.326 6.507 1.914 1.00 0.00 C ATOM 191 O GLU 1 14 5.047 5.819 1.195 1.00 0.00 O ATOM 192 CB GLU 1 14 3.755 4.414 3.146 1.00 0.00 C ATOM 193 CG GLU 1 14 4.006 3.777 4.502 1.00 0.00 C ATOM 194 CD GLU 1 14 3.432 2.378 4.602 1.00 0.00 C ATOM 195 OE1 GLU 1 14 3.916 1.484 3.875 1.00 0.00 O ATOM 196 OE2 GLU 1 14 2.497 2.175 5.405 1.00 0.00 O ATOM 0 H GLU 1 14 2.196 7.367 2.867 1.00 0.00 H new ATOM 0 HA GLU 1 14 4.259 6.275 4.059 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 2.813 4.038 2.747 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 4.540 4.101 2.458 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 5.079 3.740 4.689 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 3.568 4.402 5.280 1.00 0.00 H new ATOM 203 N ASP 1 15 4.026 7.766 1.645 1.00 0.00 N ATOM 204 CA ASP 1 15 4.533 8.438 0.469 1.00 0.00 C ATOM 205 C ASP 1 15 5.166 9.762 0.858 1.00 0.00 C ATOM 206 O ASP 1 15 6.302 10.048 0.481 1.00 0.00 O ATOM 207 CB ASP 1 15 3.398 8.664 -0.528 1.00 0.00 C ATOM 208 CG ASP 1 15 3.845 9.424 -1.763 1.00 0.00 C ATOM 209 OD1 ASP 1 15 4.178 10.621 -1.635 1.00 0.00 O ATOM 210 OD2 ASP 1 15 3.863 8.822 -2.857 1.00 0.00 O ATOM 0 H ASP 1 15 3.428 8.345 2.234 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.294 7.814 0.001 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 2.987 7.700 -0.829 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 2.595 9.215 -0.039 1.00 0.00 H new ATOM 215 N CYS 1 16 4.424 10.567 1.622 1.00 0.00 N ATOM 216 CA CYS 1 16 4.918 11.865 2.069 1.00 0.00 C ATOM 217 C CYS 1 16 3.780 12.762 2.563 1.00 0.00 C ATOM 218 O CYS 1 16 2.757 12.915 1.895 1.00 0.00 O ATOM 219 CB CYS 1 16 5.684 12.545 0.927 1.00 0.00 C ATOM 220 SG CYS 1 16 5.694 14.370 0.980 1.00 0.00 S ATOM 0 H CYS 1 16 3.482 10.341 1.942 1.00 0.00 H new ATOM 0 HA CYS 1 16 5.591 11.704 2.911 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 6.715 12.191 0.940 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 5.250 12.227 -0.021 1.00 0.00 H new ATOM 225 N ASP 1 17 3.983 13.363 3.736 1.00 0.00 N ATOM 226 CA ASP 1 17 3.001 14.263 4.337 1.00 0.00 C ATOM 227 C ASP 1 17 1.822 13.489 4.906 1.00 0.00 C ATOM 228 O ASP 1 17 0.703 14.000 4.941 1.00 0.00 O ATOM 229 CB ASP 1 17 2.510 15.290 3.309 1.00 0.00 C ATOM 230 CG ASP 1 17 2.825 16.715 3.718 1.00 0.00 C ATOM 231 OD1 ASP 1 17 3.838 16.922 4.419 1.00 0.00 O ATOM 232 OD2 ASP 1 17 2.058 17.625 3.339 1.00 0.00 O ATOM 0 H ASP 1 17 4.829 13.240 4.293 1.00 0.00 H new ATOM 0 HA ASP 1 17 3.491 14.790 5.156 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 2.971 15.082 2.343 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 1.433 15.182 3.178 1.00 0.00 H new ATOM 237 N CYS 1 18 2.089 12.254 5.347 1.00 0.00 N ATOM 238 CA CYS 1 18 1.065 11.369 5.918 1.00 0.00 C ATOM 239 C CYS 1 18 -0.048 12.134 6.633 1.00 0.00 C ATOM 240 O CYS 1 18 -1.208 11.725 6.591 1.00 0.00 O ATOM 241 CB CYS 1 18 1.705 10.368 6.885 1.00 0.00 C ATOM 242 SG CYS 1 18 1.474 8.628 6.399 1.00 0.00 S ATOM 0 H CYS 1 18 3.021 11.839 5.318 1.00 0.00 H new ATOM 0 HA CYS 1 18 0.610 10.839 5.081 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 2.772 10.577 6.956 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 1.284 10.517 7.879 1.00 0.00 H new ATOM 247 N GLY 1 19 0.301 13.236 7.288 1.00 0.00 N ATOM 248 CA GLY 1 19 -0.697 14.011 7.996 1.00 0.00 C ATOM 249 C GLY 1 19 -1.268 13.263 9.167 1.00 0.00 C ATOM 250 O GLY 1 19 -0.985 13.597 10.314 1.00 0.00 O ATOM 0 H GLY 1 19 1.251 13.603 7.341 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 -0.252 14.943 8.344 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 -1.501 14.278 7.310 1.00 0.00 H new ATOM 254 N SER 1 20 -2.075 12.247 8.888 1.00 0.00 N ATOM 255 CA SER 1 20 -2.686 11.469 9.949 1.00 0.00 C ATOM 256 C SER 1 20 -1.626 11.017 10.941 1.00 0.00 C ATOM 257 O SER 1 20 -0.838 10.110 10.670 1.00 0.00 O ATOM 258 CB SER 1 20 -3.438 10.274 9.379 1.00 0.00 C ATOM 259 OG SER 1 20 -2.551 9.226 9.027 1.00 0.00 O ATOM 0 H SER 1 20 -2.318 11.947 7.944 1.00 0.00 H new ATOM 0 HA SER 1 20 -3.406 12.098 10.472 1.00 0.00 H new ATOM 0 HB2 SER 1 20 -4.159 9.912 10.112 1.00 0.00 H new ATOM 0 HB3 SER 1 20 -4.005 10.584 8.501 1.00 0.00 H new ATOM 0 HG SER 1 20 -1.764 9.253 9.611 1.00 0.00 H new ATOM 265 N PRO 1 21 -1.588 11.682 12.103 1.00 0.00 N ATOM 266 CA PRO 1 21 -0.615 11.401 13.158 1.00 0.00 C ATOM 267 C PRO 1 21 -0.506 9.919 13.483 1.00 0.00 C ATOM 268 O PRO 1 21 0.529 9.458 13.965 1.00 0.00 O ATOM 269 CB PRO 1 21 -1.155 12.188 14.349 1.00 0.00 C ATOM 270 CG PRO 1 21 -1.903 13.323 13.739 1.00 0.00 C ATOM 271 CD PRO 1 21 -2.494 12.787 12.465 1.00 0.00 C ATOM 0 HA PRO 1 21 0.396 11.685 12.867 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 -1.806 11.572 14.970 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 -0.347 12.543 14.989 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 -2.683 13.683 14.410 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 -1.241 14.165 13.539 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 -3.515 12.436 12.613 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 -2.528 13.549 11.687 1.00 0.00 H new ATOM 279 N ALA 1 22 -1.565 9.167 13.201 1.00 0.00 N ATOM 280 CA ALA 1 22 -1.556 7.731 13.452 1.00 0.00 C ATOM 281 C ALA 1 22 -0.324 7.090 12.819 1.00 0.00 C ATOM 282 O ALA 1 22 0.137 6.035 13.254 1.00 0.00 O ATOM 283 CB ALA 1 22 -2.827 7.091 12.914 1.00 0.00 C ATOM 0 H ALA 1 22 -2.433 9.524 12.802 1.00 0.00 H new ATOM 0 HA ALA 1 22 -1.517 7.566 14.529 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 -2.805 6.019 13.109 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 -3.693 7.532 13.407 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 -2.894 7.263 11.840 1.00 0.00 H new ATOM 289 N ASN 1 23 0.205 7.745 11.786 1.00 0.00 N ATOM 290 CA ASN 1 23 1.384 7.257 11.085 1.00 0.00 C ATOM 291 C ASN 1 23 2.574 8.201 11.281 1.00 0.00 C ATOM 292 O ASN 1 23 3.726 7.790 11.144 1.00 0.00 O ATOM 293 CB ASN 1 23 1.076 7.099 9.594 1.00 0.00 C ATOM 294 CG ASN 1 23 1.229 5.666 9.121 1.00 0.00 C ATOM 295 OD1 ASN 1 23 2.313 5.087 9.199 1.00 0.00 O ATOM 296 ND2 ASN 1 23 0.141 5.087 8.626 1.00 0.00 N ATOM 0 H ASN 1 23 -0.169 8.619 11.417 1.00 0.00 H new ATOM 0 HA ASN 1 23 1.652 6.286 11.502 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 0.058 7.437 9.398 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 1.742 7.742 9.018 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 0.183 4.124 8.291 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 -0.737 5.605 8.581 1.00 0.00 H new ATOM 303 N CYS 1 24 2.291 9.466 11.602 1.00 0.00 N ATOM 304 CA CYS 1 24 3.346 10.458 11.815 1.00 0.00 C ATOM 305 C CYS 1 24 4.310 9.996 12.903 1.00 0.00 C ATOM 306 O CYS 1 24 4.121 10.292 14.083 1.00 0.00 O ATOM 307 CB CYS 1 24 2.738 11.817 12.191 1.00 0.00 C ATOM 308 SG CYS 1 24 3.814 13.253 11.840 1.00 0.00 S ATOM 0 H CYS 1 24 1.344 9.826 11.720 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.902 10.568 10.884 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 1.799 11.942 11.652 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.497 11.811 13.254 1.00 0.00 H new ATOM 313 N GLN 1 25 5.342 9.264 12.494 1.00 0.00 N ATOM 314 CA GLN 1 25 6.337 8.751 13.429 1.00 0.00 C ATOM 315 C GLN 1 25 5.705 7.763 14.404 1.00 0.00 C ATOM 316 O GLN 1 25 5.725 7.971 15.618 1.00 0.00 O ATOM 317 CB GLN 1 25 6.990 9.904 14.198 1.00 0.00 C ATOM 318 CG GLN 1 25 7.481 11.030 13.303 1.00 0.00 C ATOM 319 CD GLN 1 25 8.911 10.827 12.842 1.00 0.00 C ATOM 320 OE1 GLN 1 25 9.104 9.912 11.898 1.00 0.00 O flip ATOM 321 NE2 GLN 1 25 9.831 11.484 13.328 1.00 0.00 N flip ATOM 0 H GLN 1 25 5.511 9.013 11.520 1.00 0.00 H new ATOM 0 HA GLN 1 25 7.104 8.229 12.857 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 6.272 10.306 14.913 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 7.830 9.516 14.774 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 6.830 11.107 12.432 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 7.407 11.975 13.841 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 9.637 12.177 14.051 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 10.788 11.336 13.008 1.00 0.00 H new ATOM 330 N ASP 1 26 5.140 6.686 13.865 1.00 0.00 N ATOM 331 CA ASP 1 26 4.500 5.668 14.690 1.00 0.00 C ATOM 332 C ASP 1 26 4.507 4.309 13.995 1.00 0.00 C ATOM 333 O ASP 1 26 5.199 3.386 14.425 1.00 0.00 O ATOM 334 CB ASP 1 26 3.063 6.078 15.018 1.00 0.00 C ATOM 335 CG ASP 1 26 2.671 5.727 16.440 1.00 0.00 C ATOM 336 OD1 ASP 1 26 2.397 4.537 16.703 1.00 0.00 O ATOM 337 OD2 ASP 1 26 2.639 6.641 17.290 1.00 0.00 O ATOM 0 H ASP 1 26 5.113 6.497 12.863 1.00 0.00 H new ATOM 0 HA ASP 1 26 5.069 5.581 15.616 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 2.951 7.152 14.868 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 2.381 5.587 14.324 1.00 0.00 H new ATOM 342 N ARG 1 27 3.728 4.189 12.923 1.00 0.00 N ATOM 343 CA ARG 1 27 3.644 2.938 12.177 1.00 0.00 C ATOM 344 C ARG 1 27 4.871 2.742 11.288 1.00 0.00 C ATOM 345 O ARG 1 27 5.863 2.148 11.711 1.00 0.00 O ATOM 346 CB ARG 1 27 2.362 2.904 11.339 1.00 0.00 C ATOM 347 CG ARG 1 27 1.208 2.188 12.022 1.00 0.00 C ATOM 348 CD ARG 1 27 -0.125 2.841 11.694 1.00 0.00 C ATOM 349 NE ARG 1 27 -0.810 2.165 10.595 1.00 0.00 N ATOM 350 CZ ARG 1 27 -1.441 0.999 10.720 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -1.475 0.377 11.892 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -2.038 0.453 9.670 1.00 0.00 N ATOM 0 H ARG 1 27 3.147 4.941 12.553 1.00 0.00 H new ATOM 0 HA ARG 1 27 3.616 2.117 12.894 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 2.060 3.926 11.110 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 2.572 2.413 10.389 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 1.190 1.144 11.709 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 1.362 2.195 13.101 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -0.761 2.830 12.579 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 0.038 3.886 11.431 1.00 0.00 H new ATOM 0 HE ARG 1 27 -0.805 2.612 9.678 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -1.016 0.792 12.703 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -1.960 -0.516 11.982 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -2.014 0.926 8.767 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -2.521 -0.440 9.765 1.00 0.00 H new ATOM 366 N CYS 1 28 4.803 3.242 10.057 1.00 0.00 N ATOM 367 CA CYS 1 28 5.913 3.117 9.121 1.00 0.00 C ATOM 368 C CYS 1 28 5.836 4.195 8.045 1.00 0.00 C ATOM 369 O CYS 1 28 6.301 4.002 6.921 1.00 0.00 O ATOM 370 CB CYS 1 28 5.915 1.730 8.476 1.00 0.00 C ATOM 371 SG CYS 1 28 4.466 1.394 7.425 1.00 0.00 S ATOM 0 H CYS 1 28 3.992 3.737 9.686 1.00 0.00 H new ATOM 0 HA CYS 1 28 6.842 3.248 9.676 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 6.818 1.622 7.876 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 5.963 0.976 9.262 1.00 0.00 H new ATOM 376 N CYS 1 29 5.249 5.332 8.401 1.00 0.00 N ATOM 377 CA CYS 1 29 5.111 6.447 7.472 1.00 0.00 C ATOM 378 C CYS 1 29 5.656 7.730 8.083 1.00 0.00 C ATOM 379 O CYS 1 29 5.695 7.880 9.304 1.00 0.00 O ATOM 380 CB CYS 1 29 3.644 6.635 7.088 1.00 0.00 C ATOM 381 SG CYS 1 29 3.346 8.004 5.925 1.00 0.00 S ATOM 0 H CYS 1 29 4.860 5.506 9.328 1.00 0.00 H new ATOM 0 HA CYS 1 29 5.688 6.218 6.576 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 3.275 5.710 6.645 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 3.063 6.809 7.993 1.00 0.00 H new ATOM 386 N ASN 1 30 6.081 8.651 7.227 1.00 0.00 N ATOM 387 CA ASN 1 30 6.628 9.918 7.682 1.00 0.00 C ATOM 388 C ASN 1 30 5.727 11.077 7.307 1.00 0.00 C ATOM 389 O ASN 1 30 5.814 11.625 6.208 1.00 0.00 O ATOM 390 CB ASN 1 30 8.021 10.135 7.102 1.00 0.00 C ATOM 391 CG ASN 1 30 9.075 9.300 7.804 1.00 0.00 C ATOM 392 OD1 ASN 1 30 9.856 8.598 7.162 1.00 0.00 O ATOM 393 ND2 ASN 1 30 9.101 9.373 9.130 1.00 0.00 N ATOM 0 H ASN 1 30 6.056 8.542 6.213 1.00 0.00 H new ATOM 0 HA ASN 1 30 6.694 9.877 8.769 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 8.012 9.887 6.041 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 8.285 11.190 7.181 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 9.788 8.834 9.657 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 8.434 9.968 9.621 1.00 0.00 H new ATOM 400 N ALA 1 31 4.889 11.466 8.250 1.00 0.00 N ATOM 401 CA ALA 1 31 3.992 12.591 8.057 1.00 0.00 C ATOM 402 C ALA 1 31 4.763 13.879 8.294 1.00 0.00 C ATOM 403 O ALA 1 31 4.399 14.945 7.798 1.00 0.00 O ATOM 404 CB ALA 1 31 2.795 12.492 8.993 1.00 0.00 C ATOM 0 H ALA 1 31 4.811 11.017 9.162 1.00 0.00 H new ATOM 0 HA ALA 1 31 3.609 12.582 7.037 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 2.136 13.345 8.832 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 2.251 11.569 8.791 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 3.141 12.491 10.027 1.00 0.00 H new ATOM 410 N ALA 1 32 5.849 13.752 9.053 1.00 0.00 N ATOM 411 CA ALA 1 32 6.711 14.879 9.365 1.00 0.00 C ATOM 412 C ALA 1 32 7.981 14.837 8.524 1.00 0.00 C ATOM 413 O ALA 1 32 8.748 15.799 8.492 1.00 0.00 O ATOM 414 CB ALA 1 32 7.068 14.868 10.843 1.00 0.00 C ATOM 0 H ALA 1 32 6.151 12.869 9.465 1.00 0.00 H new ATOM 0 HA ALA 1 32 6.173 15.798 9.132 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.714 15.716 11.067 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 6.157 14.938 11.438 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 7.589 13.941 11.085 1.00 0.00 H new ATOM 420 N THR 1 33 8.212 13.704 7.865 1.00 0.00 N ATOM 421 CA THR 1 33 9.404 13.528 7.051 1.00 0.00 C ATOM 422 C THR 1 33 9.078 13.415 5.566 1.00 0.00 C ATOM 423 O THR 1 33 9.967 13.187 4.745 1.00 0.00 O ATOM 424 CB THR 1 33 10.171 12.300 7.532 1.00 0.00 C ATOM 425 OG1 THR 1 33 9.584 11.778 8.711 1.00 0.00 O ATOM 426 CG2 THR 1 33 11.608 12.588 7.852 1.00 0.00 C ATOM 0 H THR 1 33 7.588 12.897 7.881 1.00 0.00 H new ATOM 0 HA THR 1 33 10.026 14.416 7.167 1.00 0.00 H new ATOM 0 HB THR 1 33 10.125 11.590 6.707 1.00 0.00 H new ATOM 0 HG1 THR 1 33 10.288 11.538 9.348 1.00 0.00 H new ATOM 0 HG21 THR 1 33 12.096 11.673 8.188 1.00 0.00 H new ATOM 0 HG22 THR 1 33 12.112 12.962 6.960 1.00 0.00 H new ATOM 0 HG23 THR 1 33 11.662 13.339 8.640 1.00 0.00 H new ATOM 434 N CYS 1 34 7.809 13.599 5.218 1.00 0.00 N ATOM 435 CA CYS 1 34 7.383 13.541 3.826 1.00 0.00 C ATOM 436 C CYS 1 34 7.955 12.313 3.112 1.00 0.00 C ATOM 437 O CYS 1 34 8.596 12.431 2.071 1.00 0.00 O ATOM 438 CB CYS 1 34 7.795 14.841 3.118 1.00 0.00 C ATOM 439 SG CYS 1 34 7.641 14.833 1.299 1.00 0.00 S ATOM 0 H CYS 1 34 7.058 13.790 5.881 1.00 0.00 H new ATOM 0 HA CYS 1 34 6.298 13.443 3.793 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 7.188 15.656 3.512 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 8.831 15.061 3.376 1.00 0.00 H new ATOM 444 N LYS 1 35 7.723 11.129 3.678 1.00 0.00 N ATOM 445 CA LYS 1 35 8.222 9.896 3.069 1.00 0.00 C ATOM 446 C LYS 1 35 7.794 8.650 3.836 1.00 0.00 C ATOM 447 O LYS 1 35 7.105 8.719 4.851 1.00 0.00 O ATOM 448 CB LYS 1 35 9.745 9.922 2.992 1.00 0.00 C ATOM 449 CG LYS 1 35 10.317 9.460 1.656 1.00 0.00 C ATOM 450 CD LYS 1 35 9.715 10.215 0.479 1.00 0.00 C ATOM 451 CE LYS 1 35 10.716 11.182 -0.135 1.00 0.00 C ATOM 452 NZ LYS 1 35 10.489 12.581 0.321 1.00 0.00 N ATOM 0 H LYS 1 35 7.201 10.997 4.544 1.00 0.00 H new ATOM 0 HA LYS 1 35 7.789 9.847 2.070 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 10.089 10.937 3.189 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 10.147 9.290 3.784 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 11.398 9.598 1.659 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 10.132 8.393 1.533 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 9.382 9.505 -0.278 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 8.834 10.764 0.810 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 11.727 10.874 0.129 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 10.643 11.138 -1.222 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 10.206 13.168 -0.489 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 9.736 12.594 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 11.366 12.959 0.732 1.00 0.00 H new ATOM 466 N LEU 1 36 8.240 7.509 3.329 1.00 0.00 N ATOM 467 CA LEU 1 36 7.958 6.217 3.943 1.00 0.00 C ATOM 468 C LEU 1 36 9.171 5.761 4.755 1.00 0.00 C ATOM 469 O LEU 1 36 10.296 5.765 4.256 1.00 0.00 O ATOM 470 CB LEU 1 36 7.605 5.175 2.872 1.00 0.00 C ATOM 471 CG LEU 1 36 8.785 4.620 2.068 1.00 0.00 C ATOM 472 CD1 LEU 1 36 8.357 3.394 1.272 1.00 0.00 C ATOM 473 CD2 LEU 1 36 9.350 5.687 1.141 1.00 0.00 C ATOM 0 H LEU 1 36 8.806 7.452 2.483 1.00 0.00 H new ATOM 0 HA LEU 1 36 7.101 6.320 4.609 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 7.096 4.342 3.356 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 6.894 5.622 2.177 1.00 0.00 H new ATOM 0 HG LEU 1 36 9.568 4.323 2.766 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 9.207 3.012 0.707 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 8.000 2.623 1.955 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 7.557 3.668 0.584 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 10.187 5.274 0.578 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 8.575 6.015 0.449 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 9.693 6.537 1.731 1.00 0.00 H new ATOM 485 N THR 1 37 8.944 5.395 6.011 1.00 0.00 N ATOM 486 CA THR 1 37 10.031 4.967 6.889 1.00 0.00 C ATOM 487 C THR 1 37 10.486 3.546 6.586 1.00 0.00 C ATOM 488 O THR 1 37 9.760 2.766 5.968 1.00 0.00 O ATOM 489 CB THR 1 37 9.598 5.054 8.350 1.00 0.00 C ATOM 490 OG1 THR 1 37 8.439 4.277 8.578 1.00 0.00 O ATOM 491 CG2 THR 1 37 9.302 6.463 8.796 1.00 0.00 C ATOM 0 H THR 1 37 8.021 5.385 6.445 1.00 0.00 H new ATOM 0 HA THR 1 37 10.870 5.639 6.708 1.00 0.00 H new ATOM 0 HB THR 1 37 10.442 4.676 8.926 1.00 0.00 H new ATOM 0 HG1 THR 1 37 8.690 3.334 8.672 1.00 0.00 H new ATOM 0 HG21 THR 1 37 9.000 6.457 9.843 1.00 0.00 H new ATOM 0 HG22 THR 1 37 10.195 7.077 8.680 1.00 0.00 H new ATOM 0 HG23 THR 1 37 8.497 6.875 8.188 1.00 0.00 H new ATOM 499 N PRO 1 38 11.705 3.191 7.038 1.00 0.00 N ATOM 500 CA PRO 1 38 12.278 1.858 6.841 1.00 0.00 C ATOM 501 C PRO 1 38 11.242 0.748 6.971 1.00 0.00 C ATOM 502 O PRO 1 38 10.284 0.863 7.736 1.00 0.00 O ATOM 503 CB PRO 1 38 13.294 1.782 7.974 1.00 0.00 C ATOM 504 CG PRO 1 38 13.803 3.174 8.092 1.00 0.00 C ATOM 505 CD PRO 1 38 12.627 4.068 7.794 1.00 0.00 C ATOM 0 HA PRO 1 38 12.697 1.721 5.844 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 12.833 1.445 8.902 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 14.097 1.081 7.744 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 14.195 3.364 9.091 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 14.618 3.353 7.391 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 12.166 4.441 8.708 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 12.923 4.938 7.208 1.00 0.00 H new ATOM 513 N GLY 1 39 11.435 -0.320 6.209 1.00 0.00 N ATOM 514 CA GLY 1 39 10.504 -1.431 6.242 1.00 0.00 C ATOM 515 C GLY 1 39 9.463 -1.327 5.147 1.00 0.00 C ATOM 516 O GLY 1 39 9.100 -2.326 4.526 1.00 0.00 O ATOM 0 H GLY 1 39 12.220 -0.437 5.568 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 11.052 -2.367 6.135 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 10.009 -1.461 7.212 1.00 0.00 H new ATOM 520 N SER 1 40 8.989 -0.109 4.905 1.00 0.00 N ATOM 521 CA SER 1 40 7.991 0.134 3.872 1.00 0.00 C ATOM 522 C SER 1 40 8.564 -0.190 2.496 1.00 0.00 C ATOM 523 O SER 1 40 9.358 0.574 1.948 1.00 0.00 O ATOM 524 CB SER 1 40 7.523 1.590 3.919 1.00 0.00 C ATOM 525 OG SER 1 40 6.301 1.756 3.222 1.00 0.00 O ATOM 0 H SER 1 40 9.281 0.726 5.412 1.00 0.00 H new ATOM 0 HA SER 1 40 7.135 -0.515 4.056 1.00 0.00 H new ATOM 0 HB2 SER 1 40 7.399 1.902 4.956 1.00 0.00 H new ATOM 0 HB3 SER 1 40 8.285 2.235 3.481 1.00 0.00 H new ATOM 0 HG SER 1 40 5.571 1.359 3.742 1.00 0.00 H new ATOM 531 N GLN 1 41 8.163 -1.332 1.948 1.00 0.00 N ATOM 532 CA GLN 1 41 8.645 -1.762 0.640 1.00 0.00 C ATOM 533 C GLN 1 41 8.030 -0.929 -0.479 1.00 0.00 C ATOM 534 O GLN 1 41 8.617 -0.786 -1.551 1.00 0.00 O ATOM 535 CB GLN 1 41 8.328 -3.243 0.419 1.00 0.00 C ATOM 536 CG GLN 1 41 8.829 -4.145 1.535 1.00 0.00 C ATOM 537 CD GLN 1 41 10.327 -4.037 1.744 1.00 0.00 C ATOM 538 OE1 GLN 1 41 11.066 -5.022 1.249 1.00 0.00 O flip ATOM 539 NE2 GLN 1 41 10.814 -3.079 2.344 1.00 0.00 N flip ATOM 0 H GLN 1 41 7.506 -1.976 2.388 1.00 0.00 H new ATOM 0 HA GLN 1 41 9.725 -1.617 0.619 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 7.249 -3.365 0.321 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 8.771 -3.564 -0.523 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 8.317 -3.888 2.462 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 8.572 -5.179 1.305 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 10.208 -2.344 2.708 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 11.824 -3.020 2.477 1.00 0.00 H new ATOM 548 N CYS 1 42 6.846 -0.383 -0.228 1.00 0.00 N ATOM 549 CA CYS 1 42 6.161 0.432 -1.223 1.00 0.00 C ATOM 550 C CYS 1 42 5.428 1.596 -0.577 1.00 0.00 C ATOM 551 O CYS 1 42 4.953 1.498 0.555 1.00 0.00 O ATOM 552 CB CYS 1 42 5.169 -0.419 -2.018 1.00 0.00 C ATOM 553 SG CYS 1 42 4.148 -1.532 -0.996 1.00 0.00 S ATOM 0 H CYS 1 42 6.342 -0.489 0.653 1.00 0.00 H new ATOM 0 HA CYS 1 42 6.918 0.833 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 4.511 0.242 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 5.721 -1.016 -2.744 1.00 0.00 H new ATOM 558 N ASN 1 43 5.326 2.693 -1.314 1.00 0.00 N ATOM 559 CA ASN 1 43 4.631 3.873 -0.828 1.00 0.00 C ATOM 560 C ASN 1 43 3.141 3.723 -1.083 1.00 0.00 C ATOM 561 O ASN 1 43 2.309 4.134 -0.274 1.00 0.00 O ATOM 562 CB ASN 1 43 5.156 5.132 -1.521 1.00 0.00 C ATOM 563 CG ASN 1 43 6.604 5.424 -1.180 1.00 0.00 C ATOM 564 OD1 ASN 1 43 6.897 6.319 -0.389 1.00 0.00 O ATOM 565 ND2 ASN 1 43 7.518 4.670 -1.780 1.00 0.00 N ATOM 0 H ASN 1 43 5.717 2.789 -2.251 1.00 0.00 H new ATOM 0 HA ASN 1 43 4.810 3.972 0.243 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 5.057 5.016 -2.600 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 4.540 5.984 -1.234 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 8.509 4.823 -1.591 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 7.229 3.938 -2.429 1.00 0.00 H new ATOM 572 N TYR 1 44 2.820 3.121 -2.220 1.00 0.00 N ATOM 573 CA TYR 1 44 1.451 2.893 -2.611 1.00 0.00 C ATOM 574 C TYR 1 44 1.343 1.800 -3.662 1.00 0.00 C ATOM 575 O TYR 1 44 2.292 1.532 -4.400 1.00 0.00 O ATOM 576 CB TYR 1 44 0.835 4.177 -3.137 1.00 0.00 C ATOM 577 CG TYR 1 44 -0.457 4.471 -2.456 1.00 0.00 C ATOM 578 CD1 TYR 1 44 -1.621 3.847 -2.861 1.00 0.00 C ATOM 579 CD2 TYR 1 44 -0.503 5.334 -1.382 1.00 0.00 C ATOM 580 CE1 TYR 1 44 -2.807 4.079 -2.213 1.00 0.00 C ATOM 581 CE2 TYR 1 44 -1.681 5.580 -0.726 1.00 0.00 C ATOM 582 CZ TYR 1 44 -2.839 4.950 -1.141 1.00 0.00 C ATOM 583 OH TYR 1 44 -4.025 5.189 -0.485 1.00 0.00 O ATOM 0 H TYR 1 44 3.507 2.780 -2.892 1.00 0.00 H new ATOM 0 HA TYR 1 44 0.906 2.564 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 1.527 5.005 -2.984 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.672 4.092 -4.211 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 -1.597 3.167 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 0.402 5.823 -1.053 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 -3.710 3.584 -2.538 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 -1.704 6.262 0.111 1.00 0.00 H new ATOM 0 HH TYR 1 44 -3.873 5.825 0.245 1.00 0.00 H new ATOM 593 N GLY 1 45 0.174 1.177 -3.724 1.00 0.00 N ATOM 594 CA GLY 1 45 -0.053 0.123 -4.685 1.00 0.00 C ATOM 595 C GLY 1 45 -0.865 -1.015 -4.108 1.00 0.00 C ATOM 596 O GLY 1 45 -0.707 -1.373 -2.941 1.00 0.00 O ATOM 0 H GLY 1 45 -0.622 1.386 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.570 0.531 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 0.906 -0.259 -5.035 1.00 0.00 H new ATOM 600 N GLU 1 46 -1.735 -1.583 -4.933 1.00 0.00 N ATOM 601 CA GLU 1 46 -2.587 -2.697 -4.521 1.00 0.00 C ATOM 602 C GLU 1 46 -1.810 -3.711 -3.689 1.00 0.00 C ATOM 603 O GLU 1 46 -2.364 -4.366 -2.806 1.00 0.00 O ATOM 604 CB GLU 1 46 -3.146 -3.393 -5.758 1.00 0.00 C ATOM 605 CG GLU 1 46 -4.386 -2.727 -6.330 1.00 0.00 C ATOM 606 CD GLU 1 46 -4.053 -1.599 -7.287 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -3.773 -1.888 -8.469 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -4.074 -0.428 -6.854 1.00 0.00 O ATOM 0 H GLU 1 46 -1.872 -1.289 -5.900 1.00 0.00 H new ATOM 0 HA GLU 1 46 -3.397 -2.296 -3.911 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.374 -3.422 -6.527 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.384 -4.426 -5.505 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -4.988 -3.473 -6.849 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -4.994 -2.338 -5.514 1.00 0.00 H new ATOM 615 N CYS 1 47 -0.527 -3.841 -3.993 1.00 0.00 N ATOM 616 CA CYS 1 47 0.339 -4.780 -3.298 1.00 0.00 C ATOM 617 C CYS 1 47 1.085 -4.112 -2.146 1.00 0.00 C ATOM 618 O CYS 1 47 2.247 -4.419 -1.897 1.00 0.00 O ATOM 619 CB CYS 1 47 1.344 -5.368 -4.282 1.00 0.00 C ATOM 620 SG CYS 1 47 0.703 -6.757 -5.257 1.00 0.00 S ATOM 0 H CYS 1 47 -0.060 -3.303 -4.723 1.00 0.00 H new ATOM 0 HA CYS 1 47 -0.286 -5.569 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 1.672 -4.582 -4.962 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 2.224 -5.701 -3.731 1.00 0.00 H new ATOM 625 N CYS 1 48 0.421 -3.204 -1.442 1.00 0.00 N ATOM 626 CA CYS 1 48 1.049 -2.517 -0.321 1.00 0.00 C ATOM 627 C CYS 1 48 0.253 -2.745 0.955 1.00 0.00 C ATOM 628 O CYS 1 48 -0.783 -2.117 1.176 1.00 0.00 O ATOM 629 CB CYS 1 48 1.172 -1.020 -0.612 1.00 0.00 C ATOM 630 SG CYS 1 48 2.779 -0.297 -0.141 1.00 0.00 S ATOM 0 H CYS 1 48 -0.544 -2.928 -1.625 1.00 0.00 H new ATOM 0 HA CYS 1 48 2.050 -2.926 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 1.009 -0.854 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 0.379 -0.492 -0.082 1.00 0.00 H new ATOM 635 N ASP 1 49 0.741 -3.655 1.790 1.00 0.00 N ATOM 636 CA ASP 1 49 0.074 -3.974 3.043 1.00 0.00 C ATOM 637 C ASP 1 49 1.087 -4.250 4.146 1.00 0.00 C ATOM 638 O ASP 1 49 2.017 -5.037 3.972 1.00 0.00 O ATOM 639 CB ASP 1 49 -0.842 -5.186 2.862 1.00 0.00 C ATOM 640 CG ASP 1 49 -1.776 -5.385 4.039 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -2.650 -4.520 4.257 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -1.633 -6.407 4.743 1.00 0.00 O ATOM 0 H ASP 1 49 1.596 -4.184 1.620 1.00 0.00 H new ATOM 0 HA ASP 1 49 -0.526 -3.112 3.335 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -1.430 -5.061 1.952 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -0.234 -6.081 2.729 1.00 0.00 H new ATOM 647 N GLN 1 50 0.894 -3.595 5.283 1.00 0.00 N ATOM 648 CA GLN 1 50 1.781 -3.762 6.430 1.00 0.00 C ATOM 649 C GLN 1 50 3.194 -3.284 6.111 1.00 0.00 C ATOM 650 O GLN 1 50 4.174 -3.828 6.620 1.00 0.00 O ATOM 651 CB GLN 1 50 1.811 -5.228 6.870 1.00 0.00 C ATOM 652 CG GLN 1 50 0.768 -5.569 7.921 1.00 0.00 C ATOM 653 CD GLN 1 50 1.136 -6.797 8.731 1.00 0.00 C ATOM 654 OE1 GLN 1 50 2.283 -6.958 9.149 1.00 0.00 O ATOM 655 NE2 GLN 1 50 0.163 -7.672 8.955 1.00 0.00 N ATOM 0 H GLN 1 50 0.128 -2.940 5.437 1.00 0.00 H new ATOM 0 HA GLN 1 50 1.392 -3.152 7.245 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 1.657 -5.864 5.998 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 2.801 -5.460 7.263 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 0.643 -4.720 8.592 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -0.193 -5.734 7.434 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -0.773 -7.498 8.590 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 0.352 -8.518 9.493 1.00 0.00 H new ATOM 664 N CYS 1 51 3.292 -2.259 5.271 1.00 0.00 N ATOM 665 CA CYS 1 51 4.587 -1.702 4.891 1.00 0.00 C ATOM 666 C CYS 1 51 5.431 -2.732 4.143 1.00 0.00 C ATOM 667 O CYS 1 51 6.660 -2.686 4.183 1.00 0.00 O ATOM 668 CB CYS 1 51 5.347 -1.210 6.129 1.00 0.00 C ATOM 669 SG CYS 1 51 4.280 -0.627 7.490 1.00 0.00 S ATOM 0 H CYS 1 51 2.491 -1.797 4.840 1.00 0.00 H new ATOM 0 HA CYS 1 51 4.402 -0.857 4.227 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 5.976 -2.019 6.499 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 6.012 -0.399 5.833 1.00 0.00 H new ATOM 674 N ARG 1 52 4.765 -3.657 3.460 1.00 0.00 N ATOM 675 CA ARG 1 52 5.456 -4.695 2.702 1.00 0.00 C ATOM 676 C ARG 1 52 4.589 -5.184 1.547 1.00 0.00 C ATOM 677 O ARG 1 52 3.362 -5.109 1.610 1.00 0.00 O ATOM 678 CB ARG 1 52 5.821 -5.867 3.615 1.00 0.00 C ATOM 679 CG ARG 1 52 7.212 -5.759 4.218 1.00 0.00 C ATOM 680 CD ARG 1 52 8.202 -6.666 3.504 1.00 0.00 C ATOM 681 NE ARG 1 52 9.582 -6.220 3.686 1.00 0.00 N ATOM 682 CZ ARG 1 52 10.646 -6.974 3.417 1.00 0.00 C ATOM 683 NH1 ARG 1 52 10.493 -8.209 2.956 1.00 0.00 N ATOM 684 NH2 ARG 1 52 11.865 -6.491 3.610 1.00 0.00 N ATOM 0 H ARG 1 52 3.747 -3.710 3.415 1.00 0.00 H new ATOM 0 HA ARG 1 52 6.371 -4.267 2.293 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 5.089 -5.931 4.420 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 5.752 -6.795 3.047 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 7.556 -4.726 4.159 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 7.173 -6.022 5.275 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 8.097 -7.684 3.880 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 7.967 -6.693 2.440 1.00 0.00 H new ATOM 0 HE ARG 1 52 9.739 -5.276 4.040 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 9.557 -8.585 2.806 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 11.312 -8.782 2.752 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 11.988 -5.542 3.964 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 12.681 -7.068 3.404 1.00 0.00 H new ATOM 698 N PHE 1 53 5.227 -5.684 0.492 1.00 0.00 N ATOM 699 CA PHE 1 53 4.493 -6.178 -0.666 1.00 0.00 C ATOM 700 C PHE 1 53 3.587 -7.332 -0.277 1.00 0.00 C ATOM 701 O PHE 1 53 4.007 -8.260 0.414 1.00 0.00 O ATOM 702 CB PHE 1 53 5.446 -6.616 -1.780 1.00 0.00 C ATOM 703 CG PHE 1 53 6.077 -5.464 -2.499 1.00 0.00 C ATOM 704 CD1 PHE 1 53 5.305 -4.390 -2.901 1.00 0.00 C ATOM 705 CD2 PHE 1 53 7.434 -5.451 -2.770 1.00 0.00 C ATOM 706 CE1 PHE 1 53 5.870 -3.322 -3.560 1.00 0.00 C ATOM 707 CE2 PHE 1 53 8.009 -4.382 -3.432 1.00 0.00 C ATOM 708 CZ PHE 1 53 7.225 -3.315 -3.828 1.00 0.00 C ATOM 0 H PHE 1 53 6.242 -5.757 0.416 1.00 0.00 H new ATOM 0 HA PHE 1 53 3.879 -5.358 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 6.229 -7.244 -1.354 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 4.900 -7.229 -2.497 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 4.245 -4.389 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 8.049 -6.283 -2.462 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 5.254 -2.490 -3.867 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 9.069 -4.381 -3.639 1.00 0.00 H new ATOM 0 HZ PHE 1 53 7.670 -2.478 -4.345 1.00 0.00 H new ATOM 718 N LYS 1 54 2.341 -7.274 -0.729 1.00 0.00 N ATOM 719 CA LYS 1 54 1.380 -8.324 -0.426 1.00 0.00 C ATOM 720 C LYS 1 54 1.919 -9.678 -0.873 1.00 0.00 C ATOM 721 O LYS 1 54 1.878 -10.011 -2.055 1.00 0.00 O ATOM 722 CB LYS 1 54 0.041 -8.032 -1.105 1.00 0.00 C ATOM 723 CG LYS 1 54 -0.974 -7.384 -0.178 1.00 0.00 C ATOM 724 CD LYS 1 54 -2.047 -6.642 -0.955 1.00 0.00 C ATOM 725 CE LYS 1 54 -3.396 -6.736 -0.263 1.00 0.00 C ATOM 726 NZ LYS 1 54 -4.149 -5.453 -0.332 1.00 0.00 N ATOM 0 H LYS 1 54 1.974 -6.515 -1.304 1.00 0.00 H new ATOM 0 HA LYS 1 54 1.222 -8.352 0.652 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 0.210 -7.379 -1.961 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -0.373 -8.963 -1.492 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -1.438 -8.148 0.445 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -0.465 -6.692 0.493 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -1.763 -5.595 -1.062 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -2.122 -7.056 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -3.986 -7.528 -0.725 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -3.250 -7.015 0.781 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -5.162 -5.651 -0.455 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -4.006 -4.919 0.549 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -3.806 -4.892 -1.137 1.00 0.00 H new ATOM 740 N LYS 1 55 2.436 -10.446 0.085 1.00 0.00 N ATOM 741 CA LYS 1 55 3.004 -11.767 -0.193 1.00 0.00 C ATOM 742 C LYS 1 55 2.314 -12.442 -1.374 1.00 0.00 C ATOM 743 O LYS 1 55 1.087 -12.572 -1.398 1.00 0.00 O ATOM 744 CB LYS 1 55 2.898 -12.658 1.046 1.00 0.00 C ATOM 745 CG LYS 1 55 3.543 -14.023 0.871 1.00 0.00 C ATOM 746 CD LYS 1 55 3.484 -14.836 2.154 1.00 0.00 C ATOM 747 CE LYS 1 55 4.540 -14.384 3.148 1.00 0.00 C ATOM 748 NZ LYS 1 55 3.985 -13.441 4.158 1.00 0.00 N ATOM 0 H LYS 1 55 2.474 -10.175 1.068 1.00 0.00 H new ATOM 0 HA LYS 1 55 4.053 -11.625 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 3.365 -12.150 1.890 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 1.846 -12.792 1.298 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 3.038 -14.565 0.072 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 4.582 -13.899 0.565 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 2.495 -14.739 2.602 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 3.627 -15.892 1.924 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 4.958 -15.254 3.655 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 5.359 -13.903 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 4.646 -12.649 4.294 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 3.070 -13.075 3.825 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 3.851 -13.939 5.061 1.00 0.00 H new ATOM 762 N ALA 1 56 3.110 -12.860 -2.360 1.00 0.00 N ATOM 763 CA ALA 1 56 2.575 -13.516 -3.549 1.00 0.00 C ATOM 764 C ALA 1 56 1.449 -14.467 -3.181 1.00 0.00 C ATOM 765 O ALA 1 56 1.600 -15.316 -2.301 1.00 0.00 O ATOM 766 CB ALA 1 56 3.665 -14.266 -4.291 1.00 0.00 C ATOM 0 H ALA 1 56 4.125 -12.755 -2.357 1.00 0.00 H new ATOM 0 HA ALA 1 56 2.178 -12.741 -4.205 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 3.241 -14.746 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 4.444 -13.567 -4.597 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 4.095 -15.024 -3.637 1.00 0.00 H new ATOM 772 N GLY 1 57 0.315 -14.304 -3.838 1.00 0.00 N ATOM 773 CA GLY 1 57 -0.831 -15.138 -3.546 1.00 0.00 C ATOM 774 C GLY 1 57 -1.972 -14.330 -2.966 1.00 0.00 C ATOM 775 O GLY 1 57 -3.085 -14.832 -2.817 1.00 0.00 O ATOM 0 H GLY 1 57 0.166 -13.609 -4.569 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -1.162 -15.635 -4.458 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -0.544 -15.920 -2.843 1.00 0.00 H new ATOM 779 N THR 1 58 -1.695 -13.066 -2.650 1.00 0.00 N ATOM 780 CA THR 1 58 -2.705 -12.176 -2.101 1.00 0.00 C ATOM 781 C THR 1 58 -3.609 -11.647 -3.210 1.00 0.00 C ATOM 782 O THR 1 58 -3.203 -10.785 -3.989 1.00 0.00 O ATOM 783 CB THR 1 58 -2.040 -11.003 -1.379 1.00 0.00 C ATOM 784 OG1 THR 1 58 -1.176 -11.465 -0.356 1.00 0.00 O ATOM 785 CG2 THR 1 58 -3.033 -10.057 -0.751 1.00 0.00 C ATOM 0 H THR 1 58 -0.776 -12.639 -2.767 1.00 0.00 H new ATOM 0 HA THR 1 58 -3.309 -12.740 -1.390 1.00 0.00 H new ATOM 0 HB THR 1 58 -1.483 -10.466 -2.147 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -0.367 -11.844 -0.758 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -2.500 -9.247 -0.254 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -3.682 -9.645 -1.524 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -3.637 -10.595 -0.020 1.00 0.00 H new ATOM 793 N VAL 1 59 -4.832 -12.162 -3.281 1.00 0.00 N ATOM 794 CA VAL 1 59 -5.773 -11.722 -4.303 1.00 0.00 C ATOM 795 C VAL 1 59 -6.146 -10.259 -4.096 1.00 0.00 C ATOM 796 O VAL 1 59 -6.718 -9.897 -3.068 1.00 0.00 O ATOM 797 CB VAL 1 59 -7.063 -12.571 -4.309 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -7.800 -12.439 -2.984 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -7.962 -12.170 -5.471 1.00 0.00 C ATOM 0 H VAL 1 59 -5.192 -12.878 -2.649 1.00 0.00 H new ATOM 0 HA VAL 1 59 -5.272 -11.847 -5.263 1.00 0.00 H new ATOM 0 HB VAL 1 59 -6.785 -13.617 -4.439 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -8.706 -13.045 -3.009 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -7.156 -12.782 -2.174 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -8.066 -11.395 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -8.866 -12.779 -5.459 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -8.232 -11.118 -5.376 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -7.433 -12.325 -6.411 1.00 0.00 H new ATOM 809 N CYS 1 60 -5.820 -9.420 -5.072 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.130 -7.995 -4.978 1.00 0.00 C ATOM 811 C CYS 1 60 -7.234 -7.602 -5.957 1.00 0.00 C ATOM 812 O CYS 1 60 -7.844 -6.541 -5.824 1.00 0.00 O ATOM 813 CB CYS 1 60 -4.887 -7.140 -5.249 1.00 0.00 C ATOM 814 SG CYS 1 60 -3.302 -7.949 -4.867 1.00 0.00 S ATOM 0 H CYS 1 60 -5.345 -9.696 -5.931 1.00 0.00 H new ATOM 0 HA CYS 1 60 -6.476 -7.811 -3.961 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -4.886 -6.849 -6.300 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -4.960 -6.223 -4.665 1.00 0.00 H new ATOM 819 N ARG 1 61 -7.472 -8.451 -6.951 1.00 0.00 N ATOM 820 CA ARG 1 61 -8.487 -8.179 -7.963 1.00 0.00 C ATOM 821 C ARG 1 61 -9.040 -9.474 -8.556 1.00 0.00 C ATOM 822 O ARG 1 61 -8.658 -10.571 -8.150 1.00 0.00 O ATOM 823 CB ARG 1 61 -7.894 -7.311 -9.073 1.00 0.00 C ATOM 824 CG ARG 1 61 -8.807 -6.188 -9.537 1.00 0.00 C ATOM 825 CD ARG 1 61 -8.500 -5.783 -10.972 1.00 0.00 C ATOM 826 NE ARG 1 61 -7.081 -5.935 -11.291 1.00 0.00 N ATOM 827 CZ ARG 1 61 -6.149 -5.040 -10.975 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -6.480 -3.913 -10.358 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -4.880 -5.276 -11.276 1.00 0.00 N ATOM 0 H ARG 1 61 -6.976 -9.333 -7.078 1.00 0.00 H new ATOM 0 HA ARG 1 61 -9.309 -7.648 -7.484 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -6.956 -6.881 -8.721 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -7.653 -7.945 -9.926 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -9.847 -6.507 -9.461 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -8.689 -5.326 -8.880 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -9.093 -6.391 -11.655 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -8.798 -4.746 -11.128 1.00 0.00 H new ATOM 0 HE ARG 1 61 -6.788 -6.778 -11.785 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -7.455 -3.728 -10.123 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -5.759 -3.232 -10.119 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -4.620 -6.142 -11.749 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 -4.163 -4.592 -11.035 1.00 0.00 H new ATOM 843 N ILE 1 62 -9.936 -9.330 -9.524 1.00 0.00 N ATOM 844 CA ILE 1 62 -10.545 -10.469 -10.192 1.00 0.00 C ATOM 845 C ILE 1 62 -11.573 -9.991 -11.204 1.00 0.00 C ATOM 846 O ILE 1 62 -12.356 -9.082 -10.928 1.00 0.00 O ATOM 847 CB ILE 1 62 -11.225 -11.422 -9.190 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -11.987 -12.534 -9.920 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -12.164 -10.641 -8.292 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -11.113 -13.398 -10.802 1.00 0.00 C ATOM 0 H ILE 1 62 -10.259 -8.425 -9.866 1.00 0.00 H new ATOM 0 HA ILE 1 62 -9.749 -11.015 -10.698 1.00 0.00 H new ATOM 0 HB ILE 1 62 -10.453 -11.889 -8.579 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -12.481 -13.167 -9.183 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -12.770 -12.084 -10.530 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -12.641 -11.321 -7.586 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -11.600 -9.886 -7.744 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -12.927 -10.154 -8.899 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -11.724 -14.161 -11.284 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -10.639 -12.778 -11.563 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -10.345 -13.878 -10.195 1.00 0.00 H new ATOM 862 N ALA 1 63 -11.562 -10.601 -12.376 1.00 0.00 N ATOM 863 CA ALA 1 63 -12.494 -10.227 -13.429 1.00 0.00 C ATOM 864 C ALA 1 63 -13.944 -10.397 -12.961 1.00 0.00 C ATOM 865 O ALA 1 63 -14.484 -9.517 -12.291 1.00 0.00 O ATOM 866 CB ALA 1 63 -12.205 -11.012 -14.702 1.00 0.00 C ATOM 0 H ALA 1 63 -10.921 -11.355 -12.624 1.00 0.00 H new ATOM 0 HA ALA 1 63 -12.356 -9.171 -13.660 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -12.912 -10.719 -15.478 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -11.190 -10.801 -15.037 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -12.307 -12.079 -14.503 1.00 0.00 H new ATOM 872 N ARG 1 64 -14.575 -11.522 -13.298 1.00 0.00 N ATOM 873 CA ARG 1 64 -15.954 -11.767 -12.882 1.00 0.00 C ATOM 874 C ARG 1 64 -16.174 -13.234 -12.521 1.00 0.00 C ATOM 875 O ARG 1 64 -16.614 -14.025 -13.353 1.00 0.00 O ATOM 876 CB ARG 1 64 -16.922 -11.354 -13.992 1.00 0.00 C ATOM 877 CG ARG 1 64 -17.329 -9.891 -13.931 1.00 0.00 C ATOM 878 CD ARG 1 64 -16.355 -9.010 -14.697 1.00 0.00 C ATOM 879 NE ARG 1 64 -16.846 -8.683 -16.033 1.00 0.00 N ATOM 880 CZ ARG 1 64 -16.076 -8.212 -17.011 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -14.780 -8.012 -16.807 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -16.603 -7.941 -18.197 1.00 0.00 N ATOM 0 H ARG 1 64 -14.158 -12.270 -13.852 1.00 0.00 H new ATOM 0 HA ARG 1 64 -16.146 -11.166 -11.993 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -16.460 -11.554 -14.959 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -17.816 -11.974 -13.932 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -18.331 -9.773 -14.345 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -17.374 -9.568 -12.891 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -16.183 -8.090 -14.139 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -15.394 -9.518 -14.778 1.00 0.00 H new ATOM 0 HE ARG 1 64 -17.837 -8.824 -16.228 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -14.369 -8.219 -15.897 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -14.195 -7.651 -17.560 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -17.598 -8.093 -18.360 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -16.013 -7.580 -18.947 1.00 0.00 H new ATOM 896 N GLY 1 65 -15.884 -13.592 -11.276 1.00 0.00 N ATOM 897 CA GLY 1 65 -16.069 -14.964 -10.845 1.00 0.00 C ATOM 898 C GLY 1 65 -14.821 -15.544 -10.216 1.00 0.00 C ATOM 899 O GLY 1 65 -14.481 -15.218 -9.079 1.00 0.00 O ATOM 0 H GLY 1 65 -15.526 -12.960 -10.560 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -16.889 -15.009 -10.128 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -16.359 -15.575 -11.700 1.00 0.00 H new ATOM 903 N ASP 1 66 -14.134 -16.402 -10.961 1.00 0.00 N ATOM 904 CA ASP 1 66 -12.910 -17.025 -10.473 1.00 0.00 C ATOM 905 C ASP 1 66 -12.316 -17.972 -11.509 1.00 0.00 C ATOM 906 O ASP 1 66 -12.643 -19.158 -11.549 1.00 0.00 O ATOM 907 CB ASP 1 66 -13.174 -17.776 -9.166 1.00 0.00 C ATOM 908 CG ASP 1 66 -14.382 -18.687 -9.257 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -15.519 -18.172 -9.203 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -14.192 -19.915 -9.382 1.00 0.00 O ATOM 0 H ASP 1 66 -14.403 -16.682 -11.904 1.00 0.00 H new ATOM 0 HA ASP 1 66 -12.187 -16.230 -10.287 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -12.296 -18.367 -8.906 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -13.324 -17.057 -8.361 1.00 0.00 H new ATOM 915 N TRP 1 67 -11.435 -17.432 -12.340 1.00 0.00 N ATOM 916 CA TRP 1 67 -10.771 -18.207 -13.384 1.00 0.00 C ATOM 917 C TRP 1 67 -9.264 -18.167 -13.189 1.00 0.00 C ATOM 918 O TRP 1 67 -8.633 -19.165 -12.843 1.00 0.00 O ATOM 919 CB TRP 1 67 -11.123 -17.649 -14.768 1.00 0.00 C ATOM 920 CG TRP 1 67 -11.918 -16.379 -14.720 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -11.503 -15.156 -14.267 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -13.272 -16.211 -15.136 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -12.521 -14.247 -14.373 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -13.616 -14.869 -14.909 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -14.225 -17.070 -15.680 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -14.874 -14.365 -15.208 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -15.478 -16.570 -15.979 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -15.793 -15.226 -15.743 1.00 0.00 C ATOM 0 H TRP 1 67 -11.160 -16.450 -12.312 1.00 0.00 H new ATOM 0 HA TRP 1 67 -11.115 -19.239 -13.318 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -10.202 -17.470 -15.323 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -11.687 -18.400 -15.320 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -10.517 -14.940 -13.882 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -12.472 -13.266 -14.097 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -13.989 -18.108 -15.865 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -15.119 -13.329 -15.025 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -16.226 -17.225 -16.401 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -16.780 -14.862 -15.988 1.00 0.00 H new ATOM 939 N ASN 1 68 -8.708 -16.987 -13.410 1.00 0.00 N ATOM 940 CA ASN 1 68 -7.280 -16.754 -13.264 1.00 0.00 C ATOM 941 C ASN 1 68 -7.016 -16.003 -11.968 1.00 0.00 C ATOM 942 O ASN 1 68 -6.013 -16.231 -11.291 1.00 0.00 O ATOM 943 CB ASN 1 68 -6.750 -15.951 -14.454 1.00 0.00 C ATOM 944 CG ASN 1 68 -7.462 -16.291 -15.752 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -8.679 -15.777 -15.915 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -6.925 -17.006 -16.598 1.00 0.00 N flip ATOM 0 H ASN 1 68 -9.235 -16.162 -13.696 1.00 0.00 H new ATOM 0 HA ASN 1 68 -6.764 -17.713 -13.235 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -6.865 -14.887 -14.249 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -5.683 -16.140 -14.569 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -5.990 -17.379 -16.432 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -7.415 -17.226 -17.465 1.00 0.00 H new ATOM 953 N ASP 1 69 -7.942 -15.113 -11.626 1.00 0.00 N ATOM 954 CA ASP 1 69 -7.847 -14.325 -10.405 1.00 0.00 C ATOM 955 C ASP 1 69 -6.616 -13.434 -10.397 1.00 0.00 C ATOM 956 O ASP 1 69 -5.552 -13.816 -10.883 1.00 0.00 O ATOM 957 CB ASP 1 69 -7.804 -15.242 -9.191 1.00 0.00 C ATOM 958 CG ASP 1 69 -9.179 -15.727 -8.777 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -9.616 -16.780 -9.287 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.819 -15.054 -7.942 1.00 0.00 O ATOM 0 H ASP 1 69 -8.774 -14.919 -12.184 1.00 0.00 H new ATOM 0 HA ASP 1 69 -8.731 -13.688 -10.364 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -7.171 -16.101 -9.412 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -7.343 -14.713 -8.357 1.00 0.00 H new ATOM 965 N ASP 1 70 -6.769 -12.252 -9.816 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.675 -11.302 -9.713 1.00 0.00 C ATOM 967 C ASP 1 70 -4.887 -11.555 -8.437 1.00 0.00 C ATOM 968 O ASP 1 70 -5.456 -11.567 -7.346 1.00 0.00 O ATOM 969 CB ASP 1 70 -6.222 -9.874 -9.725 1.00 0.00 C ATOM 970 CG ASP 1 70 -5.142 -8.828 -9.912 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -4.161 -8.844 -9.140 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -5.278 -7.992 -10.830 1.00 0.00 O ATOM 0 H ASP 1 70 -7.646 -11.929 -9.407 1.00 0.00 H new ATOM 0 HA ASP 1 70 -5.009 -11.429 -10.567 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -6.955 -9.778 -10.526 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -6.746 -9.684 -8.788 1.00 0.00 H new ATOM 977 N TYR 1 71 -3.585 -11.789 -8.571 1.00 0.00 N ATOM 978 CA TYR 1 71 -2.762 -12.079 -7.405 1.00 0.00 C ATOM 979 C TYR 1 71 -1.443 -11.333 -7.388 1.00 0.00 C ATOM 980 O TYR 1 71 -0.793 -11.149 -8.416 1.00 0.00 O ATOM 981 CB TYR 1 71 -2.485 -13.569 -7.336 1.00 0.00 C ATOM 982 CG TYR 1 71 -3.630 -14.340 -6.759 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -3.861 -14.329 -5.399 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -4.481 -15.066 -7.571 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -4.911 -15.024 -4.849 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -5.539 -15.767 -7.038 1.00 0.00 C ATOM 987 CZ TYR 1 71 -5.754 -15.745 -5.673 1.00 0.00 C ATOM 988 OH TYR 1 71 -6.809 -16.444 -5.133 1.00 0.00 O ATOM 0 H TYR 1 71 -3.085 -11.784 -9.460 1.00 0.00 H new ATOM 0 HA TYR 1 71 -3.330 -11.740 -6.539 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -2.269 -13.941 -8.337 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -1.594 -13.742 -6.732 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -3.204 -13.764 -4.755 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -4.314 -15.083 -8.638 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -5.076 -15.007 -3.782 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -6.197 -16.331 -7.683 1.00 0.00 H new ATOM 0 HH TYR 1 71 -7.303 -16.895 -5.849 1.00 0.00 H new ATOM 998 N CYS 1 72 -1.052 -10.930 -6.185 1.00 0.00 N ATOM 999 CA CYS 1 72 0.198 -10.223 -5.974 1.00 0.00 C ATOM 1000 C CYS 1 72 1.380 -11.161 -6.185 1.00 0.00 C ATOM 1001 O CYS 1 72 1.215 -12.381 -6.223 1.00 0.00 O ATOM 1002 CB CYS 1 72 0.235 -9.654 -4.558 1.00 0.00 C ATOM 1003 SG CYS 1 72 1.491 -8.364 -4.316 1.00 0.00 S ATOM 0 H CYS 1 72 -1.592 -11.085 -5.334 1.00 0.00 H new ATOM 0 HA CYS 1 72 0.266 -9.407 -6.694 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -0.745 -9.243 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 0.422 -10.466 -3.855 1.00 0.00 H new ATOM 1008 N THR 1 73 2.572 -10.591 -6.322 1.00 0.00 N ATOM 1009 CA THR 1 73 3.776 -11.389 -6.529 1.00 0.00 C ATOM 1010 C THR 1 73 4.823 -11.106 -5.451 1.00 0.00 C ATOM 1011 O THR 1 73 5.967 -11.548 -5.556 1.00 0.00 O ATOM 1012 CB THR 1 73 4.361 -11.110 -7.914 1.00 0.00 C ATOM 1013 OG1 THR 1 73 5.138 -9.926 -7.902 1.00 0.00 O ATOM 1014 CG2 THR 1 73 3.304 -10.955 -8.986 1.00 0.00 C ATOM 0 H THR 1 73 2.731 -9.584 -6.294 1.00 0.00 H new ATOM 0 HA THR 1 73 3.498 -12.441 -6.461 1.00 0.00 H new ATOM 0 HB THR 1 73 4.974 -11.980 -8.151 1.00 0.00 H new ATOM 0 HG1 THR 1 73 5.505 -9.766 -8.797 1.00 0.00 H new ATOM 0 HG21 THR 1 73 3.784 -10.759 -9.945 1.00 0.00 H new ATOM 0 HG22 THR 1 73 2.718 -11.872 -9.054 1.00 0.00 H new ATOM 0 HG23 THR 1 73 2.647 -10.123 -8.732 1.00 0.00 H new ATOM 1022 N GLY 1 74 4.425 -10.373 -4.414 1.00 0.00 N ATOM 1023 CA GLY 1 74 5.338 -10.050 -3.332 1.00 0.00 C ATOM 1024 C GLY 1 74 6.638 -9.438 -3.818 1.00 0.00 C ATOM 1025 O GLY 1 74 7.668 -9.550 -3.154 1.00 0.00 O ATOM 0 H GLY 1 74 3.483 -9.996 -4.304 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 4.850 -9.357 -2.647 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 5.558 -10.956 -2.767 1.00 0.00 H new ATOM 1029 N LYS 1 75 6.595 -8.792 -4.979 1.00 0.00 N ATOM 1030 CA LYS 1 75 7.787 -8.168 -5.543 1.00 0.00 C ATOM 1031 C LYS 1 75 7.478 -6.805 -6.164 1.00 0.00 C ATOM 1032 O LYS 1 75 8.333 -6.213 -6.822 1.00 0.00 O ATOM 1033 CB LYS 1 75 8.415 -9.083 -6.594 1.00 0.00 C ATOM 1034 CG LYS 1 75 8.930 -10.397 -6.029 1.00 0.00 C ATOM 1035 CD LYS 1 75 10.060 -10.963 -6.874 1.00 0.00 C ATOM 1036 CE LYS 1 75 9.952 -12.474 -7.007 1.00 0.00 C ATOM 1037 NZ LYS 1 75 8.824 -12.875 -7.892 1.00 0.00 N ATOM 0 H LYS 1 75 5.753 -8.687 -5.545 1.00 0.00 H new ATOM 0 HA LYS 1 75 8.490 -8.012 -4.725 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 7.676 -9.294 -7.367 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 9.239 -8.557 -7.076 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 9.280 -10.243 -5.008 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 8.114 -11.118 -5.981 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 10.039 -10.507 -7.864 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 11.018 -10.704 -6.423 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 10.885 -12.871 -7.406 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 9.814 -12.916 -6.020 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 8.932 -13.874 -8.162 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 7.924 -12.749 -7.386 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 8.826 -12.283 -8.747 1.00 0.00 H new ATOM 1051 N SER 1 76 6.260 -6.307 -5.958 1.00 0.00 N ATOM 1052 CA SER 1 76 5.874 -5.012 -6.512 1.00 0.00 C ATOM 1053 C SER 1 76 4.548 -4.530 -5.931 1.00 0.00 C ATOM 1054 O SER 1 76 3.848 -5.275 -5.247 1.00 0.00 O ATOM 1055 CB SER 1 76 5.773 -5.099 -8.035 1.00 0.00 C ATOM 1056 OG SER 1 76 5.439 -6.412 -8.451 1.00 0.00 O ATOM 0 H SER 1 76 5.532 -6.774 -5.418 1.00 0.00 H new ATOM 0 HA SER 1 76 6.645 -4.291 -6.241 1.00 0.00 H new ATOM 0 HB2 SER 1 76 5.019 -4.398 -8.393 1.00 0.00 H new ATOM 0 HB3 SER 1 76 6.722 -4.803 -8.483 1.00 0.00 H new ATOM 0 HG SER 1 76 5.379 -6.440 -9.429 1.00 0.00 H new ATOM 1062 N SER 1 77 4.213 -3.274 -6.218 1.00 0.00 N ATOM 1063 CA SER 1 77 2.972 -2.669 -5.740 1.00 0.00 C ATOM 1064 C SER 1 77 1.827 -2.914 -6.721 1.00 0.00 C ATOM 1065 O SER 1 77 0.756 -2.319 -6.598 1.00 0.00 O ATOM 1066 CB SER 1 77 3.171 -1.166 -5.516 1.00 0.00 C ATOM 1067 OG SER 1 77 2.611 -0.404 -6.574 1.00 0.00 O ATOM 0 H SER 1 77 4.789 -2.651 -6.784 1.00 0.00 H new ATOM 0 HA SER 1 77 2.707 -3.137 -4.792 1.00 0.00 H new ATOM 0 HB2 SER 1 77 2.711 -0.874 -4.572 1.00 0.00 H new ATOM 0 HB3 SER 1 77 4.236 -0.947 -5.433 1.00 0.00 H new ATOM 0 HG SER 1 77 2.424 0.505 -6.259 1.00 0.00 H new ATOM 1073 N ASP 1 78 2.058 -3.792 -7.693 1.00 0.00 N ATOM 1074 CA ASP 1 78 1.043 -4.109 -8.689 1.00 0.00 C ATOM 1075 C ASP 1 78 0.537 -5.536 -8.512 1.00 0.00 C ATOM 1076 O ASP 1 78 1.284 -6.426 -8.106 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.606 -3.926 -10.100 1.00 0.00 C ATOM 1078 CG ASP 1 78 1.914 -2.475 -10.415 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 0.960 -1.703 -10.645 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.109 -2.112 -10.433 1.00 0.00 O ATOM 0 H ASP 1 78 2.938 -4.295 -7.811 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.206 -3.425 -8.549 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 2.515 -4.519 -10.206 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 0.889 -4.309 -10.827 1.00 0.00 H new ATOM 1085 N CYS 1 79 -0.739 -5.744 -8.815 1.00 0.00 N ATOM 1086 CA CYS 1 79 -1.352 -7.061 -8.687 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.922 -7.534 -10.026 1.00 0.00 C ATOM 1088 O CYS 1 79 -2.996 -7.097 -10.436 1.00 0.00 O ATOM 1089 CB CYS 1 79 -2.464 -7.016 -7.637 1.00 0.00 C ATOM 1090 SG CYS 1 79 -2.646 -8.557 -6.687 1.00 0.00 S ATOM 0 H CYS 1 79 -1.370 -5.017 -9.151 1.00 0.00 H new ATOM 0 HA CYS 1 79 -0.583 -7.767 -8.374 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -2.265 -6.197 -6.946 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.409 -6.793 -8.132 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.213 -8.441 -10.729 1.00 0.00 N ATOM 1096 CA PRO 1 80 -1.673 -8.966 -12.022 1.00 0.00 C ATOM 1097 C PRO 1 80 -3.004 -9.698 -11.894 1.00 0.00 C ATOM 1098 O PRO 1 80 -3.259 -10.357 -10.888 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.562 -9.937 -12.441 1.00 0.00 C ATOM 1100 CG PRO 1 80 0.172 -10.256 -11.184 1.00 0.00 C ATOM 1101 CD PRO 1 80 0.076 -9.027 -10.326 1.00 0.00 C ATOM 0 HA PRO 1 80 -1.846 -8.171 -12.748 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.976 -10.837 -12.895 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 0.100 -9.484 -13.179 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -0.269 -11.117 -10.682 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 1.212 -10.506 -11.392 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 0.093 -9.274 -9.264 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 0.905 -8.343 -10.507 1.00 0.00 H new ATOM 1109 N TRP 1 81 -3.847 -9.580 -12.918 1.00 0.00 N ATOM 1110 CA TRP 1 81 -5.156 -10.228 -12.916 1.00 0.00 C ATOM 1111 C TRP 1 81 -5.039 -11.686 -13.320 1.00 0.00 C ATOM 1112 O TRP 1 81 -5.824 -12.530 -12.893 1.00 0.00 O ATOM 1113 CB TRP 1 81 -6.130 -9.557 -13.890 1.00 0.00 C ATOM 1114 CG TRP 1 81 -6.087 -8.056 -13.957 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 -5.002 -7.224 -13.884 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 -7.219 -7.214 -14.151 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 -5.404 -5.916 -14.009 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 -6.763 -5.886 -14.175 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -8.578 -7.466 -14.301 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 -7.627 -4.810 -14.347 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -9.439 -6.399 -14.472 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 -8.960 -5.083 -14.495 1.00 0.00 C ATOM 0 H TRP 1 81 -3.646 -9.041 -13.760 1.00 0.00 H new ATOM 0 HA TRP 1 81 -5.536 -10.139 -11.898 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -5.937 -9.948 -14.889 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -7.143 -9.857 -13.620 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 -3.981 -7.548 -13.748 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 -4.791 -5.101 -13.983 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -8.954 -8.478 -14.284 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 -7.259 -3.795 -14.363 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -10.497 -6.582 -14.590 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 -9.656 -4.268 -14.632 1.00 0.00 H new ATOM 1133 N ASN 1 82 -4.075 -11.951 -14.187 1.00 0.00 N ATOM 1134 CA ASN 1 82 -3.835 -13.284 -14.728 1.00 0.00 C ATOM 1135 C ASN 1 82 -4.779 -13.539 -15.900 1.00 0.00 C ATOM 1136 O ASN 1 82 -5.114 -14.681 -16.211 1.00 0.00 O ATOM 1137 CB ASN 1 82 -4.014 -14.365 -13.655 1.00 0.00 C ATOM 1138 CG ASN 1 82 -3.271 -14.036 -12.375 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -2.689 -12.960 -12.240 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -3.289 -14.964 -11.426 1.00 0.00 N ATOM 0 H ASN 1 82 -3.431 -11.243 -14.539 1.00 0.00 H new ATOM 0 HA ASN 1 82 -2.803 -13.332 -15.075 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -5.075 -14.484 -13.436 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -3.660 -15.320 -14.043 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -2.808 -14.799 -10.542 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -3.784 -15.842 -11.581 1.00 0.00 H new ATOM 1147 N HIS 1 83 -5.205 -12.452 -16.542 1.00 0.00 N ATOM 1148 CA HIS 1 83 -6.115 -12.526 -17.676 1.00 0.00 C ATOM 1149 C HIS 1 83 -5.372 -12.301 -18.989 1.00 0.00 C ATOM 1150 O HIS 1 83 -5.052 -11.133 -19.294 1.00 0.00 O ATOM 1151 CB HIS 1 83 -7.227 -11.486 -17.516 1.00 0.00 C ATOM 1152 CG HIS 1 83 -7.966 -11.607 -16.221 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -8.150 -12.670 -15.403 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -8.617 -10.549 -15.622 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -8.900 -12.239 -14.338 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -9.168 -10.956 -14.493 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 -5.116 -13.295 -19.701 1.00 0.00 O ATOM 0 H HIS 1 83 -4.929 -11.503 -16.290 1.00 0.00 H new ATOM 0 HA HIS 1 83 -6.554 -13.524 -17.702 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 -6.795 -10.488 -17.588 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 -7.933 -11.588 -18.340 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -7.797 -13.615 -15.551 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -8.668 -9.544 -16.015 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -9.219 -12.851 -13.507 1.00 0.00 H new