USER MOD reduce.3.24.130724 H: found=0, std=0, add=533, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 533 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= -0.961 F(o=-12!,f=-10) USER MOD Set 1.2: 1 83 HIS :FLIP no HE2:sc= -9.36! C(o=-13!,f=-10!) USER MOD Single : 1 7 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.46) USER MOD Single : 1 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 12 GLN : amide:sc= -1.38 K(o=-1.4,f=-3.5!) USER MOD Single : 1 20 SER OG : rot 180:sc= 0 USER MOD Single : 1 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 25 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : 1 30 ASN :FLIP amide:sc= -0.726 F(o=-6.2!,f=-0.73) USER MOD Single : 1 33 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 37 THR OG1 : rot -112:sc= 1.15 USER MOD Single : 1 40 SER OG : rot -140:sc= 0.13 USER MOD Single : 1 41 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.32) USER MOD Single : 1 43 ASN :FLIP amide:sc= -1.69 F(o=-2.3,f=-1.7) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 54 LYS NZ :NH3+ 152:sc=-0.00703 (180deg=-0.83) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 75:sc= 0.818 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+ 139:sc= -0.313 (180deg=-1.35!) USER MOD Single : 1 76 SER OG : rot 180:sc= 0 USER MOD Single : 1 77 SER OG : rot 172:sc= -0.304 USER MOD Single : 1 82 ASN : amide:sc= -3.56 K(o=-3.6,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO 1 3 14.495 1.113 -8.888 1.00 0.00 N ATOM 29 CA PRO 1 3 13.982 1.512 -7.576 1.00 0.00 C ATOM 30 C PRO 1 3 14.276 2.974 -7.242 1.00 0.00 C ATOM 31 O PRO 1 3 14.731 3.289 -6.143 1.00 0.00 O ATOM 32 CB PRO 1 3 14.738 0.588 -6.628 1.00 0.00 C ATOM 33 CG PRO 1 3 16.053 0.365 -7.293 1.00 0.00 C ATOM 34 CD PRO 1 3 15.799 0.426 -8.779 1.00 0.00 C ATOM 0 HA PRO 1 3 12.897 1.430 -7.518 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 14.862 1.043 -5.645 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 14.204 -0.351 -6.479 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 16.774 1.125 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 16.471 -0.601 -7.011 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 16.585 0.976 -9.297 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 15.764 -0.570 -9.220 1.00 0.00 H new ATOM 42 N VAL 1 4 14.019 3.861 -8.198 1.00 0.00 N ATOM 43 CA VAL 1 4 14.261 5.287 -8.007 1.00 0.00 C ATOM 44 C VAL 1 4 12.982 6.098 -8.161 1.00 0.00 C ATOM 45 O VAL 1 4 12.081 5.720 -8.909 1.00 0.00 O ATOM 46 CB VAL 1 4 15.311 5.814 -9.002 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.704 7.242 -8.659 1.00 0.00 C ATOM 48 CG2 VAL 1 4 16.530 4.905 -9.017 1.00 0.00 C ATOM 0 H VAL 1 4 13.643 3.617 -9.114 1.00 0.00 H new ATOM 0 HA VAL 1 4 14.636 5.405 -6.990 1.00 0.00 H new ATOM 0 HB VAL 1 4 14.873 5.815 -10.000 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 16.447 7.597 -9.374 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 14.823 7.882 -8.703 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.124 7.272 -7.654 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 17.263 5.291 -9.725 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 16.971 4.871 -8.021 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 16.231 3.900 -9.316 1.00 0.00 H new ATOM 58 N CYS 1 5 12.920 7.229 -7.465 1.00 0.00 N ATOM 59 CA CYS 1 5 11.761 8.104 -7.547 1.00 0.00 C ATOM 60 C CYS 1 5 11.870 8.940 -8.811 1.00 0.00 C ATOM 61 O CYS 1 5 12.448 10.027 -8.810 1.00 0.00 O ATOM 62 CB CYS 1 5 11.677 9.008 -6.313 1.00 0.00 C ATOM 63 SG CYS 1 5 10.126 8.837 -5.371 1.00 0.00 S ATOM 0 H CYS 1 5 13.657 7.558 -6.841 1.00 0.00 H new ATOM 0 HA CYS 1 5 10.853 7.503 -7.580 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 12.516 8.785 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 11.786 10.046 -6.628 1.00 0.00 H new ATOM 68 N GLY 1 6 11.338 8.397 -9.897 1.00 0.00 N ATOM 69 CA GLY 1 6 11.406 9.066 -11.176 1.00 0.00 C ATOM 70 C GLY 1 6 11.723 8.089 -12.291 1.00 0.00 C ATOM 71 O GLY 1 6 12.326 8.452 -13.302 1.00 0.00 O ATOM 0 H GLY 1 6 10.857 7.498 -9.912 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 10.457 9.560 -11.381 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 12.169 9.843 -11.142 1.00 0.00 H new ATOM 75 N ASN 1 7 11.307 6.842 -12.095 1.00 0.00 N ATOM 76 CA ASN 1 7 11.527 5.780 -13.064 1.00 0.00 C ATOM 77 C ASN 1 7 10.204 5.096 -13.388 1.00 0.00 C ATOM 78 O ASN 1 7 10.164 4.100 -14.111 1.00 0.00 O ATOM 79 CB ASN 1 7 12.518 4.756 -12.500 1.00 0.00 C ATOM 80 CG ASN 1 7 13.248 3.994 -13.589 1.00 0.00 C ATOM 81 OD1 ASN 1 7 14.435 4.215 -13.829 1.00 0.00 O ATOM 82 ND2 ASN 1 7 12.540 3.089 -14.255 1.00 0.00 N ATOM 0 H ASN 1 7 10.807 6.541 -11.258 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.941 6.209 -13.976 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 13.245 5.268 -11.869 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 11.984 4.051 -11.863 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 12.978 2.545 -14.998 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 11.558 2.938 -14.023 1.00 0.00 H new ATOM 89 N LYS 1 8 9.127 5.631 -12.811 1.00 0.00 N ATOM 90 CA LYS 1 8 7.789 5.093 -12.981 1.00 0.00 C ATOM 91 C LYS 1 8 7.566 3.967 -11.983 1.00 0.00 C ATOM 92 O LYS 1 8 6.626 3.181 -12.098 1.00 0.00 O ATOM 93 CB LYS 1 8 7.542 4.613 -14.416 1.00 0.00 C ATOM 94 CG LYS 1 8 6.252 5.145 -15.018 1.00 0.00 C ATOM 95 CD LYS 1 8 6.226 4.967 -16.527 1.00 0.00 C ATOM 96 CE LYS 1 8 4.843 4.572 -17.018 1.00 0.00 C ATOM 97 NZ LYS 1 8 4.805 4.405 -18.497 1.00 0.00 N ATOM 0 H LYS 1 8 9.165 6.454 -12.210 1.00 0.00 H new ATOM 0 HA LYS 1 8 7.072 5.891 -12.791 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 8.380 4.919 -15.043 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 7.517 3.523 -14.427 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 5.402 4.627 -14.575 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 6.144 6.202 -14.773 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 6.533 5.895 -17.009 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 6.948 4.203 -16.817 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 4.540 3.640 -16.540 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 4.121 5.332 -16.720 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 3.845 4.136 -18.791 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 5.069 5.301 -18.954 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 5.475 3.662 -18.780 1.00 0.00 H new ATOM 111 N ILE 1 9 8.444 3.926 -10.987 1.00 0.00 N ATOM 112 CA ILE 1 9 8.383 2.945 -9.930 1.00 0.00 C ATOM 113 C ILE 1 9 8.331 3.667 -8.595 1.00 0.00 C ATOM 114 O ILE 1 9 8.841 4.778 -8.461 1.00 0.00 O ATOM 115 CB ILE 1 9 9.606 2.000 -9.960 1.00 0.00 C ATOM 116 CG1 ILE 1 9 9.569 1.121 -11.213 1.00 0.00 C ATOM 117 CG2 ILE 1 9 9.656 1.138 -8.704 1.00 0.00 C ATOM 118 CD1 ILE 1 9 10.675 1.429 -12.198 1.00 0.00 C ATOM 0 H ILE 1 9 9.221 4.581 -10.897 1.00 0.00 H new ATOM 0 HA ILE 1 9 7.490 2.337 -10.072 1.00 0.00 H new ATOM 0 HB ILE 1 9 10.509 2.610 -9.989 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 9.639 0.075 -10.916 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 8.606 1.248 -11.708 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 10.525 0.481 -8.748 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 9.729 1.779 -7.825 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 8.749 0.536 -8.639 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 10.588 0.769 -13.061 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 10.593 2.466 -12.524 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 11.642 1.274 -11.719 1.00 0.00 H new ATOM 130 N LEU 1 10 7.713 3.034 -7.621 1.00 0.00 N ATOM 131 CA LEU 1 10 7.585 3.608 -6.283 1.00 0.00 C ATOM 132 C LEU 1 10 8.942 3.664 -5.584 1.00 0.00 C ATOM 133 O LEU 1 10 9.080 3.218 -4.444 1.00 0.00 O ATOM 134 CB LEU 1 10 6.593 2.794 -5.440 1.00 0.00 C ATOM 135 CG LEU 1 10 5.675 1.856 -6.226 1.00 0.00 C ATOM 136 CD1 LEU 1 10 6.454 0.649 -6.732 1.00 0.00 C ATOM 137 CD2 LEU 1 10 4.499 1.422 -5.368 1.00 0.00 C ATOM 0 H LEU 1 10 7.285 2.114 -7.725 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.207 4.625 -6.388 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 7.156 2.202 -4.719 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 5.974 3.487 -4.870 1.00 0.00 H new ATOM 0 HG LEU 1 10 5.285 2.394 -7.090 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 5.786 -0.008 -7.289 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 7.260 0.984 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 6.874 0.106 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 3.856 0.755 -5.942 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 4.866 0.900 -4.485 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 3.930 2.299 -5.061 1.00 0.00 H new ATOM 149 N GLU 1 11 9.942 4.215 -6.280 1.00 0.00 N ATOM 150 CA GLU 1 11 11.297 4.336 -5.748 1.00 0.00 C ATOM 151 C GLU 1 11 11.628 3.192 -4.799 1.00 0.00 C ATOM 152 O GLU 1 11 11.811 3.391 -3.598 1.00 0.00 O ATOM 153 CB GLU 1 11 11.469 5.673 -5.041 1.00 0.00 C ATOM 154 CG GLU 1 11 12.875 5.896 -4.513 1.00 0.00 C ATOM 155 CD GLU 1 11 12.919 6.864 -3.347 1.00 0.00 C ATOM 156 OE1 GLU 1 11 12.532 8.036 -3.533 1.00 0.00 O ATOM 157 OE2 GLU 1 11 13.341 6.449 -2.247 1.00 0.00 O ATOM 0 H GLU 1 11 9.833 4.587 -7.223 1.00 0.00 H new ATOM 0 HA GLU 1 11 11.990 4.285 -6.588 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 11.216 6.477 -5.732 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 10.763 5.731 -4.212 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 13.297 4.940 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 13.504 6.275 -5.318 1.00 0.00 H new ATOM 164 N GLN 1 12 11.698 1.993 -5.354 1.00 0.00 N ATOM 165 CA GLN 1 12 12.002 0.798 -4.574 1.00 0.00 C ATOM 166 C GLN 1 12 10.835 0.402 -3.671 1.00 0.00 C ATOM 167 O GLN 1 12 10.065 -0.500 -4.000 1.00 0.00 O ATOM 168 CB GLN 1 12 13.277 1.001 -3.745 1.00 0.00 C ATOM 169 CG GLN 1 12 14.157 -0.237 -3.673 1.00 0.00 C ATOM 170 CD GLN 1 12 15.625 0.101 -3.501 1.00 0.00 C ATOM 171 OE1 GLN 1 12 16.006 1.271 -3.474 1.00 0.00 O ATOM 172 NE2 GLN 1 12 16.459 -0.926 -3.385 1.00 0.00 N ATOM 0 H GLN 1 12 11.548 1.818 -6.348 1.00 0.00 H new ATOM 0 HA GLN 1 12 12.168 -0.018 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 13.852 1.822 -4.173 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 13.000 1.299 -2.734 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 13.832 -0.862 -2.841 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 14.027 -0.824 -4.582 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 16.100 -1.880 -3.413 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 17.459 -0.760 -3.268 1.00 0.00 H new ATOM 181 N GLY 1 13 10.710 1.075 -2.534 1.00 0.00 N ATOM 182 CA GLY 1 13 9.636 0.772 -1.605 1.00 0.00 C ATOM 183 C GLY 1 13 9.070 2.019 -0.959 1.00 0.00 C ATOM 184 O GLY 1 13 8.558 1.974 0.160 1.00 0.00 O ATOM 0 H GLY 1 13 11.333 1.826 -2.238 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 8.841 0.245 -2.131 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 10.006 0.100 -0.831 1.00 0.00 H new ATOM 188 N GLU 1 14 9.168 3.134 -1.670 1.00 0.00 N ATOM 189 CA GLU 1 14 8.671 4.410 -1.176 1.00 0.00 C ATOM 190 C GLU 1 14 7.170 4.337 -0.895 1.00 0.00 C ATOM 191 O GLU 1 14 6.693 4.864 0.109 1.00 0.00 O ATOM 192 CB GLU 1 14 9.000 5.499 -2.189 1.00 0.00 C ATOM 193 CG GLU 1 14 10.357 6.136 -1.944 1.00 0.00 C ATOM 194 CD GLU 1 14 10.449 6.817 -0.593 1.00 0.00 C ATOM 195 OE1 GLU 1 14 9.391 7.055 0.026 1.00 0.00 O ATOM 196 OE2 GLU 1 14 11.580 7.114 -0.153 1.00 0.00 O ATOM 0 H GLU 1 14 9.590 3.180 -2.597 1.00 0.00 H new ATOM 0 HA GLU 1 14 9.159 4.651 -0.232 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 8.978 5.075 -3.193 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 8.230 6.269 -2.152 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 11.131 5.371 -2.014 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 10.558 6.866 -2.728 1.00 0.00 H new ATOM 203 N ASP 1 15 6.447 3.647 -1.780 1.00 0.00 N ATOM 204 CA ASP 1 15 4.996 3.437 -1.650 1.00 0.00 C ATOM 205 C ASP 1 15 4.171 4.496 -2.372 1.00 0.00 C ATOM 206 O ASP 1 15 3.023 4.733 -2.004 1.00 0.00 O ATOM 207 CB ASP 1 15 4.565 3.375 -0.179 1.00 0.00 C ATOM 208 CG ASP 1 15 5.461 2.476 0.653 1.00 0.00 C ATOM 209 OD1 ASP 1 15 5.874 1.414 0.142 1.00 0.00 O ATOM 210 OD2 ASP 1 15 5.749 2.836 1.813 1.00 0.00 O ATOM 0 H ASP 1 15 6.849 3.215 -2.612 1.00 0.00 H new ATOM 0 HA ASP 1 15 4.799 2.477 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 4.574 4.381 0.241 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 3.538 3.014 -0.120 1.00 0.00 H new ATOM 215 N CYS 1 16 4.744 5.106 -3.410 1.00 0.00 N ATOM 216 CA CYS 1 16 4.043 6.123 -4.206 1.00 0.00 C ATOM 217 C CYS 1 16 5.032 7.018 -4.940 1.00 0.00 C ATOM 218 O CYS 1 16 5.736 7.820 -4.326 1.00 0.00 O ATOM 219 CB CYS 1 16 3.112 6.975 -3.336 1.00 0.00 C ATOM 220 SG CYS 1 16 1.357 6.468 -3.375 1.00 0.00 S ATOM 0 H CYS 1 16 5.696 4.915 -3.723 1.00 0.00 H new ATOM 0 HA CYS 1 16 3.435 5.594 -4.940 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 3.464 6.937 -2.305 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 3.184 8.013 -3.660 1.00 0.00 H new ATOM 225 N ASP 1 17 5.081 6.871 -6.260 1.00 0.00 N ATOM 226 CA ASP 1 17 5.987 7.665 -7.082 1.00 0.00 C ATOM 227 C ASP 1 17 5.455 7.833 -8.501 1.00 0.00 C ATOM 228 O ASP 1 17 4.600 7.072 -8.955 1.00 0.00 O ATOM 229 CB ASP 1 17 7.368 7.009 -7.132 1.00 0.00 C ATOM 230 CG ASP 1 17 8.364 7.816 -7.941 1.00 0.00 C ATOM 231 OD1 ASP 1 17 8.455 9.041 -7.718 1.00 0.00 O ATOM 232 OD2 ASP 1 17 9.049 7.225 -8.802 1.00 0.00 O ATOM 0 H ASP 1 17 4.505 6.211 -6.782 1.00 0.00 H new ATOM 0 HA ASP 1 17 6.064 8.652 -6.625 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 7.745 6.885 -6.117 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 7.278 6.012 -7.563 1.00 0.00 H new ATOM 237 N CYS 1 18 5.989 8.829 -9.197 1.00 0.00 N ATOM 238 CA CYS 1 18 5.606 9.111 -10.574 1.00 0.00 C ATOM 239 C CYS 1 18 6.853 9.251 -11.437 1.00 0.00 C ATOM 240 O CYS 1 18 7.888 9.726 -10.967 1.00 0.00 O ATOM 241 CB CYS 1 18 4.789 10.401 -10.657 1.00 0.00 C ATOM 242 SG CYS 1 18 3.100 10.273 -9.986 1.00 0.00 S ATOM 0 H CYS 1 18 6.697 9.462 -8.824 1.00 0.00 H new ATOM 0 HA CYS 1 18 4.995 8.284 -10.936 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.320 11.187 -10.121 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.729 10.711 -11.700 1.00 0.00 H new ATOM 247 N GLY 1 19 6.757 8.848 -12.700 1.00 0.00 N ATOM 248 CA GLY 1 19 7.896 8.955 -13.596 1.00 0.00 C ATOM 249 C GLY 1 19 8.547 10.324 -13.525 1.00 0.00 C ATOM 250 O GLY 1 19 9.767 10.437 -13.405 1.00 0.00 O ATOM 0 H GLY 1 19 5.916 8.451 -13.118 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 8.630 8.191 -13.342 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 7.573 8.760 -14.618 1.00 0.00 H new ATOM 254 N SER 1 20 7.723 11.365 -13.586 1.00 0.00 N ATOM 255 CA SER 1 20 8.209 12.737 -13.516 1.00 0.00 C ATOM 256 C SER 1 20 7.289 13.595 -12.644 1.00 0.00 C ATOM 257 O SER 1 20 6.102 13.729 -12.938 1.00 0.00 O ATOM 258 CB SER 1 20 8.305 13.338 -14.920 1.00 0.00 C ATOM 259 OG SER 1 20 9.597 13.147 -15.470 1.00 0.00 O ATOM 0 H SER 1 20 6.711 11.283 -13.684 1.00 0.00 H new ATOM 0 HA SER 1 20 9.201 12.724 -13.065 1.00 0.00 H new ATOM 0 HB2 SER 1 20 7.559 12.877 -15.568 1.00 0.00 H new ATOM 0 HB3 SER 1 20 8.078 14.403 -14.879 1.00 0.00 H new ATOM 0 HG SER 1 20 9.631 13.538 -16.368 1.00 0.00 H new ATOM 265 N PRO 1 21 7.817 14.188 -11.555 1.00 0.00 N ATOM 266 CA PRO 1 21 7.025 15.030 -10.653 1.00 0.00 C ATOM 267 C PRO 1 21 6.116 16.004 -11.400 1.00 0.00 C ATOM 268 O PRO 1 21 5.062 16.393 -10.897 1.00 0.00 O ATOM 269 CB PRO 1 21 8.090 15.792 -9.868 1.00 0.00 C ATOM 270 CG PRO 1 21 9.260 14.872 -9.830 1.00 0.00 C ATOM 271 CD PRO 1 21 9.222 14.082 -11.113 1.00 0.00 C ATOM 0 HA PRO 1 21 6.350 14.439 -10.033 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 8.342 16.734 -10.354 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 7.744 16.035 -8.863 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 10.192 15.432 -9.746 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 9.206 14.211 -8.965 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 9.906 14.493 -11.855 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 9.513 13.044 -10.952 1.00 0.00 H new ATOM 279 N ALA 1 22 6.529 16.394 -12.603 1.00 0.00 N ATOM 280 CA ALA 1 22 5.750 17.319 -13.415 1.00 0.00 C ATOM 281 C ALA 1 22 4.660 16.579 -14.180 1.00 0.00 C ATOM 282 O ALA 1 22 3.594 17.131 -14.456 1.00 0.00 O ATOM 283 CB ALA 1 22 6.657 18.071 -14.377 1.00 0.00 C ATOM 0 H ALA 1 22 7.399 16.083 -13.035 1.00 0.00 H new ATOM 0 HA ALA 1 22 5.272 18.039 -12.751 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 6.061 18.758 -14.977 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 7.400 18.634 -13.812 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 7.161 17.361 -15.032 1.00 0.00 H new ATOM 289 N ASN 1 23 4.933 15.322 -14.511 1.00 0.00 N ATOM 290 CA ASN 1 23 3.976 14.495 -15.233 1.00 0.00 C ATOM 291 C ASN 1 23 3.375 13.437 -14.311 1.00 0.00 C ATOM 292 O ASN 1 23 2.832 12.433 -14.772 1.00 0.00 O ATOM 293 CB ASN 1 23 4.650 13.824 -16.431 1.00 0.00 C ATOM 294 CG ASN 1 23 5.038 14.818 -17.508 1.00 0.00 C ATOM 295 OD1 ASN 1 23 4.249 15.120 -18.403 1.00 0.00 O ATOM 296 ND2 ASN 1 23 6.260 15.332 -17.427 1.00 0.00 N ATOM 0 H ASN 1 23 5.812 14.853 -14.290 1.00 0.00 H new ATOM 0 HA ASN 1 23 3.173 15.138 -15.594 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 5.540 13.293 -16.093 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 3.976 13.079 -16.854 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 6.577 16.006 -18.124 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 6.881 15.053 -16.668 1.00 0.00 H new ATOM 303 N CYS 1 24 3.481 13.672 -13.007 1.00 0.00 N ATOM 304 CA CYS 1 24 2.957 12.749 -12.014 1.00 0.00 C ATOM 305 C CYS 1 24 1.457 12.571 -12.178 1.00 0.00 C ATOM 306 O CYS 1 24 0.661 13.266 -11.546 1.00 0.00 O ATOM 307 CB CYS 1 24 3.280 13.249 -10.607 1.00 0.00 C ATOM 308 SG CYS 1 24 2.721 12.139 -9.274 1.00 0.00 S ATOM 0 H CYS 1 24 3.929 14.500 -12.614 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.433 11.780 -12.163 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 4.358 13.388 -10.521 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.820 14.227 -10.467 1.00 0.00 H new ATOM 313 N GLN 1 25 1.083 11.633 -13.034 1.00 0.00 N ATOM 314 CA GLN 1 25 -0.323 11.347 -13.297 1.00 0.00 C ATOM 315 C GLN 1 25 -0.899 10.398 -12.246 1.00 0.00 C ATOM 316 O GLN 1 25 -1.578 9.426 -12.579 1.00 0.00 O ATOM 317 CB GLN 1 25 -0.488 10.743 -14.693 1.00 0.00 C ATOM 318 CG GLN 1 25 0.237 9.419 -14.873 1.00 0.00 C ATOM 319 CD GLN 1 25 0.086 8.858 -16.273 1.00 0.00 C ATOM 320 OE1 GLN 1 25 -0.224 9.586 -17.216 1.00 0.00 O ATOM 321 NE2 GLN 1 25 0.305 7.556 -16.416 1.00 0.00 N ATOM 0 H GLN 1 25 1.735 11.053 -13.562 1.00 0.00 H new ATOM 0 HA GLN 1 25 -0.873 12.287 -13.246 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 -1.549 10.597 -14.893 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 -0.119 11.453 -15.433 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 1.296 9.556 -14.652 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 -0.148 8.697 -14.153 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 0.560 6.990 -15.607 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 0.218 7.122 -17.335 1.00 0.00 H new ATOM 330 N ASP 1 26 -0.628 10.689 -10.977 1.00 0.00 N ATOM 331 CA ASP 1 26 -1.124 9.867 -9.881 1.00 0.00 C ATOM 332 C ASP 1 26 -1.492 10.739 -8.685 1.00 0.00 C ATOM 333 O ASP 1 26 -0.635 11.097 -7.877 1.00 0.00 O ATOM 334 CB ASP 1 26 -0.072 8.834 -9.471 1.00 0.00 C ATOM 335 CG ASP 1 26 0.423 8.016 -10.648 1.00 0.00 C ATOM 336 OD1 ASP 1 26 -0.420 7.537 -11.434 1.00 0.00 O ATOM 337 OD2 ASP 1 26 1.654 7.855 -10.782 1.00 0.00 O ATOM 0 H ASP 1 26 -0.067 11.489 -10.683 1.00 0.00 H new ATOM 0 HA ASP 1 26 -2.017 9.344 -10.222 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 0.772 9.343 -9.005 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 -0.495 8.167 -8.720 1.00 0.00 H new ATOM 342 N ARG 1 27 -2.770 11.081 -8.583 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.254 11.916 -7.490 1.00 0.00 C ATOM 344 C ARG 1 27 -3.067 11.223 -6.143 1.00 0.00 C ATOM 345 O ARG 1 27 -3.021 11.877 -5.101 1.00 0.00 O ATOM 346 CB ARG 1 27 -4.728 12.259 -7.701 1.00 0.00 C ATOM 347 CG ARG 1 27 -5.300 13.174 -6.630 1.00 0.00 C ATOM 348 CD ARG 1 27 -6.487 13.968 -7.151 1.00 0.00 C ATOM 349 NE ARG 1 27 -6.816 15.095 -6.282 1.00 0.00 N ATOM 350 CZ ARG 1 27 -7.940 15.801 -6.377 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -8.844 15.501 -7.302 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -8.162 16.810 -5.546 1.00 0.00 N ATOM 0 H ARG 1 27 -3.491 10.793 -9.244 1.00 0.00 H new ATOM 0 HA ARG 1 27 -2.669 12.836 -7.484 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -4.846 12.735 -8.674 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -5.307 11.336 -7.726 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -5.608 12.580 -5.769 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -4.526 13.859 -6.284 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -6.265 14.336 -8.153 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -7.353 13.311 -7.236 1.00 0.00 H new ATOM 0 HE ARG 1 27 -6.145 15.356 -5.560 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -8.679 14.726 -7.944 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -9.704 16.045 -7.370 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -7.471 17.045 -4.834 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -9.024 17.351 -5.619 1.00 0.00 H new ATOM 366 N CYS 1 28 -2.962 9.898 -6.168 1.00 0.00 N ATOM 367 CA CYS 1 28 -2.783 9.124 -4.946 1.00 0.00 C ATOM 368 C CYS 1 28 -1.301 8.891 -4.648 1.00 0.00 C ATOM 369 O CYS 1 28 -0.935 8.545 -3.525 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.516 7.785 -5.056 1.00 0.00 C ATOM 371 SG CYS 1 28 -5.325 7.943 -5.218 1.00 0.00 S ATOM 0 H CYS 1 28 -2.998 9.339 -7.020 1.00 0.00 H new ATOM 0 HA CYS 1 28 -3.207 9.696 -4.121 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -3.130 7.241 -5.918 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -3.291 7.186 -4.174 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.451 9.084 -5.656 1.00 0.00 N ATOM 377 CA CYS 1 29 0.987 8.893 -5.488 1.00 0.00 C ATOM 378 C CYS 1 29 1.765 10.077 -6.043 1.00 0.00 C ATOM 379 O CYS 1 29 1.654 10.403 -7.224 1.00 0.00 O ATOM 380 CB CYS 1 29 1.443 7.613 -6.187 1.00 0.00 C ATOM 381 SG CYS 1 29 0.969 6.080 -5.329 1.00 0.00 S ATOM 0 H CYS 1 29 -0.733 9.371 -6.593 1.00 0.00 H new ATOM 0 HA CYS 1 29 1.186 8.812 -4.419 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.027 7.595 -7.194 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 2.528 7.637 -6.291 1.00 0.00 H new ATOM 386 N ASN 1 30 2.559 10.714 -5.189 1.00 0.00 N ATOM 387 CA ASN 1 30 3.359 11.858 -5.609 1.00 0.00 C ATOM 388 C ASN 1 30 4.849 11.527 -5.574 1.00 0.00 C ATOM 389 O ASN 1 30 5.361 11.003 -4.579 1.00 0.00 O ATOM 390 CB ASN 1 30 3.058 13.071 -4.725 1.00 0.00 C ATOM 391 CG ASN 1 30 3.867 14.291 -5.115 1.00 0.00 C ATOM 392 OD1 ASN 1 30 4.635 14.819 -4.170 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 3.804 14.755 -6.254 1.00 0.00 N flip ATOM 0 H ASN 1 30 2.665 10.459 -4.207 1.00 0.00 H new ATOM 0 HA ASN 1 30 3.092 12.100 -6.638 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 1.996 13.308 -4.789 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 3.266 12.819 -3.685 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 3.200 14.318 -6.950 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.356 15.577 -6.501 1.00 0.00 H new ATOM 400 N ALA 1 31 5.535 11.837 -6.673 1.00 0.00 N ATOM 401 CA ALA 1 31 6.968 11.584 -6.788 1.00 0.00 C ATOM 402 C ALA 1 31 7.760 12.563 -5.935 1.00 0.00 C ATOM 403 O ALA 1 31 8.704 12.183 -5.242 1.00 0.00 O ATOM 404 CB ALA 1 31 7.405 11.690 -8.241 1.00 0.00 C ATOM 0 H ALA 1 31 5.118 12.266 -7.499 1.00 0.00 H new ATOM 0 HA ALA 1 31 7.166 10.574 -6.428 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 8.476 11.499 -8.314 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 6.864 10.956 -8.838 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 7.189 12.691 -8.614 1.00 0.00 H new ATOM 410 N ALA 1 32 7.363 13.829 -5.994 1.00 0.00 N ATOM 411 CA ALA 1 32 8.025 14.882 -5.231 1.00 0.00 C ATOM 412 C ALA 1 32 8.096 14.543 -3.743 1.00 0.00 C ATOM 413 O ALA 1 32 8.890 15.125 -3.005 1.00 0.00 O ATOM 414 CB ALA 1 32 7.304 16.206 -5.436 1.00 0.00 C ATOM 0 H ALA 1 32 6.582 14.153 -6.565 1.00 0.00 H new ATOM 0 HA ALA 1 32 9.048 14.967 -5.598 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.805 16.986 -4.863 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.318 16.468 -6.494 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 6.272 16.114 -5.098 1.00 0.00 H new ATOM 420 N THR 1 33 7.265 13.600 -3.306 1.00 0.00 N ATOM 421 CA THR 1 33 7.244 13.192 -1.908 1.00 0.00 C ATOM 422 C THR 1 33 7.637 11.730 -1.775 1.00 0.00 C ATOM 423 O THR 1 33 8.075 11.289 -0.712 1.00 0.00 O ATOM 424 CB THR 1 33 5.851 13.402 -1.310 1.00 0.00 C ATOM 425 OG1 THR 1 33 5.883 13.257 0.098 1.00 0.00 O ATOM 426 CG2 THR 1 33 4.818 12.433 -1.850 1.00 0.00 C ATOM 0 H THR 1 33 6.599 13.106 -3.900 1.00 0.00 H new ATOM 0 HA THR 1 33 7.962 13.806 -1.365 1.00 0.00 H new ATOM 0 HB THR 1 33 5.562 14.414 -1.595 1.00 0.00 H new ATOM 0 HG1 THR 1 33 4.984 13.396 0.462 1.00 0.00 H new ATOM 0 HG21 THR 1 33 3.852 12.635 -1.386 1.00 0.00 H new ATOM 0 HG22 THR 1 33 4.734 12.555 -2.930 1.00 0.00 H new ATOM 0 HG23 THR 1 33 5.123 11.412 -1.623 1.00 0.00 H new ATOM 434 N CYS 1 34 7.460 10.976 -2.856 1.00 0.00 N ATOM 435 CA CYS 1 34 7.779 9.563 -2.850 1.00 0.00 C ATOM 436 C CYS 1 34 6.899 8.846 -1.839 1.00 0.00 C ATOM 437 O CYS 1 34 7.368 8.014 -1.062 1.00 0.00 O ATOM 438 CB CYS 1 34 9.254 9.355 -2.514 1.00 0.00 C ATOM 439 SG CYS 1 34 10.405 10.031 -3.754 1.00 0.00 S ATOM 0 H CYS 1 34 7.098 11.325 -3.743 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.591 9.150 -3.841 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 9.464 9.817 -1.550 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.443 8.287 -2.403 1.00 0.00 H new ATOM 444 N LYS 1 35 5.617 9.192 -1.850 1.00 0.00 N ATOM 445 CA LYS 1 35 4.663 8.597 -0.925 1.00 0.00 C ATOM 446 C LYS 1 35 3.241 9.061 -1.246 1.00 0.00 C ATOM 447 O LYS 1 35 3.040 10.022 -1.993 1.00 0.00 O ATOM 448 CB LYS 1 35 5.063 8.947 0.523 1.00 0.00 C ATOM 449 CG LYS 1 35 3.935 9.466 1.414 1.00 0.00 C ATOM 450 CD LYS 1 35 3.198 8.328 2.103 1.00 0.00 C ATOM 451 CE LYS 1 35 3.559 8.240 3.578 1.00 0.00 C ATOM 452 NZ LYS 1 35 3.436 6.850 4.098 1.00 0.00 N ATOM 0 H LYS 1 35 5.216 9.880 -2.488 1.00 0.00 H new ATOM 0 HA LYS 1 35 4.680 7.513 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 5.489 8.058 0.988 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 5.852 9.699 0.491 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 4.345 10.142 2.164 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 3.233 10.044 0.813 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 2.123 8.474 1.999 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 3.441 7.386 1.611 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 4.580 8.593 3.724 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 2.909 8.901 4.151 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 3.691 6.833 5.106 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 2.456 6.522 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 4.075 6.223 3.569 1.00 0.00 H new ATOM 466 N LEU 1 36 2.260 8.365 -0.679 1.00 0.00 N ATOM 467 CA LEU 1 36 0.856 8.692 -0.896 1.00 0.00 C ATOM 468 C LEU 1 36 0.572 10.150 -0.547 1.00 0.00 C ATOM 469 O LEU 1 36 0.958 10.631 0.518 1.00 0.00 O ATOM 470 CB LEU 1 36 -0.034 7.772 -0.058 1.00 0.00 C ATOM 471 CG LEU 1 36 0.302 6.280 -0.153 1.00 0.00 C ATOM 472 CD1 LEU 1 36 0.564 5.699 1.229 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.822 5.522 -0.845 1.00 0.00 C ATOM 0 H LEU 1 36 2.414 7.567 -0.063 1.00 0.00 H new ATOM 0 HA LEU 1 36 0.633 8.544 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 0.034 8.078 0.986 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 -1.070 7.916 -0.365 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.209 6.172 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 0.801 4.639 1.139 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 1.403 6.220 1.690 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 -0.324 5.821 1.849 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.565 4.464 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.745 5.641 -0.277 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.962 5.917 -1.851 1.00 0.00 H new ATOM 485 N THR 1 37 -0.103 10.848 -1.455 1.00 0.00 N ATOM 486 CA THR 1 37 -0.439 12.251 -1.246 1.00 0.00 C ATOM 487 C THR 1 37 -1.527 12.399 -0.185 1.00 0.00 C ATOM 488 O THR 1 37 -2.219 11.436 0.145 1.00 0.00 O ATOM 489 CB THR 1 37 -0.902 12.889 -2.558 1.00 0.00 C ATOM 490 OG1 THR 1 37 -2.247 12.543 -2.835 1.00 0.00 O ATOM 491 CG2 THR 1 37 -0.067 12.479 -3.753 1.00 0.00 C ATOM 0 H THR 1 37 -0.428 10.464 -2.343 1.00 0.00 H new ATOM 0 HA THR 1 37 0.457 12.764 -0.897 1.00 0.00 H new ATOM 0 HB THR 1 37 -0.791 13.963 -2.411 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.279 11.955 -3.618 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.450 12.967 -4.649 1.00 0.00 H new ATOM 0 HG22 THR 1 37 0.969 12.777 -3.592 1.00 0.00 H new ATOM 0 HG23 THR 1 37 -0.118 11.398 -3.879 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.693 13.615 0.365 1.00 0.00 N ATOM 500 CA PRO 1 38 -2.704 13.884 1.393 1.00 0.00 C ATOM 501 C PRO 1 38 -4.096 13.430 0.968 1.00 0.00 C ATOM 502 O PRO 1 38 -4.642 13.914 -0.023 1.00 0.00 O ATOM 503 CB PRO 1 38 -2.661 15.406 1.546 1.00 0.00 C ATOM 504 CG PRO 1 38 -1.291 15.793 1.109 1.00 0.00 C ATOM 505 CD PRO 1 38 -0.911 14.819 0.029 1.00 0.00 C ATOM 0 HA PRO 1 38 -2.498 13.344 2.317 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -3.423 15.887 0.932 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -2.847 15.705 2.577 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -1.275 16.817 0.735 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -0.588 15.747 1.941 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -1.163 15.198 -0.961 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 0.160 14.616 0.030 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.664 12.496 1.724 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.988 11.991 1.409 1.00 0.00 C ATOM 515 C GLY 1 39 -5.969 10.530 1.004 1.00 0.00 C ATOM 516 O GLY 1 39 -6.924 9.796 1.258 1.00 0.00 O ATOM 0 H GLY 1 39 -4.231 12.080 2.549 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -6.637 12.116 2.276 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -6.417 12.584 0.601 1.00 0.00 H new ATOM 520 N SER 1 40 -4.879 10.107 0.373 1.00 0.00 N ATOM 521 CA SER 1 40 -4.738 8.725 -0.068 1.00 0.00 C ATOM 522 C SER 1 40 -3.725 7.980 0.796 1.00 0.00 C ATOM 523 O SER 1 40 -2.642 8.491 1.080 1.00 0.00 O ATOM 524 CB SER 1 40 -4.307 8.676 -1.535 1.00 0.00 C ATOM 525 OG SER 1 40 -4.851 9.764 -2.263 1.00 0.00 O ATOM 0 H SER 1 40 -4.080 10.702 0.156 1.00 0.00 H new ATOM 0 HA SER 1 40 -5.707 8.237 0.035 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -3.219 8.699 -1.599 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -4.632 7.736 -1.982 1.00 0.00 H new ATOM 0 HG SER 1 40 -5.129 9.457 -3.151 1.00 0.00 H new ATOM 531 N GLN 1 41 -4.087 6.772 1.214 1.00 0.00 N ATOM 532 CA GLN 1 41 -3.210 5.957 2.048 1.00 0.00 C ATOM 533 C GLN 1 41 -2.742 4.710 1.301 1.00 0.00 C ATOM 534 O GLN 1 41 -1.680 4.162 1.597 1.00 0.00 O ATOM 535 CB GLN 1 41 -3.930 5.553 3.335 1.00 0.00 C ATOM 536 CG GLN 1 41 -3.803 6.578 4.451 1.00 0.00 C ATOM 537 CD GLN 1 41 -2.360 6.898 4.787 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -1.953 8.059 4.784 1.00 0.00 O ATOM 539 NE2 GLN 1 41 -1.578 5.865 5.079 1.00 0.00 N ATOM 0 H GLN 1 41 -4.981 6.335 0.989 1.00 0.00 H new ATOM 0 HA GLN 1 41 -2.334 6.555 2.299 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -4.986 5.395 3.116 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -3.530 4.600 3.681 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -4.316 7.494 4.158 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -4.305 6.203 5.343 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -1.958 4.919 5.069 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -0.597 6.018 5.313 1.00 0.00 H new ATOM 548 N CYS 1 42 -3.541 4.264 0.336 1.00 0.00 N ATOM 549 CA CYS 1 42 -3.206 3.080 -0.447 1.00 0.00 C ATOM 550 C CYS 1 42 -2.967 3.432 -1.912 1.00 0.00 C ATOM 551 O CYS 1 42 -3.070 4.589 -2.319 1.00 0.00 O ATOM 552 CB CYS 1 42 -4.321 2.034 -0.328 1.00 0.00 C ATOM 553 SG CYS 1 42 -5.499 1.983 -1.726 1.00 0.00 S ATOM 0 H CYS 1 42 -4.424 4.705 0.078 1.00 0.00 H new ATOM 0 HA CYS 1 42 -2.281 2.664 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -3.864 1.050 -0.224 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -4.879 2.225 0.589 1.00 0.00 H new ATOM 558 N ASN 1 43 -2.663 2.407 -2.690 1.00 0.00 N ATOM 559 CA ASN 1 43 -2.418 2.545 -4.119 1.00 0.00 C ATOM 560 C ASN 1 43 -2.101 1.176 -4.712 1.00 0.00 C ATOM 561 O ASN 1 43 -2.464 0.874 -5.849 1.00 0.00 O ATOM 562 CB ASN 1 43 -1.275 3.528 -4.380 1.00 0.00 C ATOM 563 CG ASN 1 43 -0.897 3.601 -5.848 1.00 0.00 C ATOM 564 OD1 ASN 1 43 0.336 3.220 -6.161 1.00 0.00 O flip ATOM 565 ND2 ASN 1 43 -1.704 3.995 -6.690 1.00 0.00 N flip ATOM 0 H ASN 1 43 -2.578 1.450 -2.348 1.00 0.00 H new ATOM 0 HA ASN 1 43 -3.312 2.943 -4.599 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 -1.566 4.519 -4.033 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 -0.403 3.230 -3.798 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 -2.641 4.278 -6.405 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 -1.435 4.038 -7.673 1.00 0.00 H new ATOM 572 N TYR 1 44 -1.439 0.347 -3.912 1.00 0.00 N ATOM 573 CA TYR 1 44 -1.080 -1.003 -4.313 1.00 0.00 C ATOM 574 C TYR 1 44 -0.886 -1.871 -3.069 1.00 0.00 C ATOM 575 O TYR 1 44 -0.204 -1.470 -2.127 1.00 0.00 O ATOM 576 CB TYR 1 44 0.185 -0.987 -5.187 1.00 0.00 C ATOM 577 CG TYR 1 44 1.457 -1.359 -4.456 1.00 0.00 C ATOM 578 CD1 TYR 1 44 1.714 -2.678 -4.107 1.00 0.00 C ATOM 579 CD2 TYR 1 44 2.393 -0.393 -4.112 1.00 0.00 C ATOM 580 CE1 TYR 1 44 2.868 -3.025 -3.437 1.00 0.00 C ATOM 581 CE2 TYR 1 44 3.553 -0.732 -3.442 1.00 0.00 C ATOM 582 CZ TYR 1 44 3.786 -2.050 -3.106 1.00 0.00 C ATOM 583 OH TYR 1 44 4.939 -2.393 -2.437 1.00 0.00 O ATOM 0 H TYR 1 44 -1.138 0.594 -2.969 1.00 0.00 H new ATOM 0 HA TYR 1 44 -1.886 -1.429 -4.911 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 0.045 -1.676 -6.020 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.304 0.009 -5.614 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 0.998 -3.445 -4.365 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 2.212 0.639 -4.372 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 3.052 -4.056 -3.172 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 4.273 0.030 -3.183 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.478 -1.590 -2.281 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.491 -3.052 -3.067 1.00 0.00 N ATOM 594 CA GLY 1 45 -1.372 -3.943 -1.926 1.00 0.00 C ATOM 595 C GLY 1 45 -2.713 -4.478 -1.456 1.00 0.00 C ATOM 596 O GLY 1 45 -3.766 -3.967 -1.838 1.00 0.00 O ATOM 0 H GLY 1 45 -2.061 -3.410 -3.833 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.724 -4.779 -2.190 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.889 -3.413 -1.105 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.668 -5.519 -0.632 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.877 -6.152 -0.109 1.00 0.00 C ATOM 602 C GLU 1 46 -4.755 -5.175 0.671 1.00 0.00 C ATOM 603 O GLU 1 46 -5.972 -5.149 0.492 1.00 0.00 O ATOM 604 CB GLU 1 46 -3.494 -7.322 0.798 1.00 0.00 C ATOM 605 CG GLU 1 46 -3.460 -8.663 0.085 1.00 0.00 C ATOM 606 CD GLU 1 46 -2.585 -8.645 -1.153 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -1.360 -8.448 -1.011 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -3.125 -8.827 -2.265 1.00 0.00 O ATOM 0 H GLU 1 46 -1.800 -5.947 -0.309 1.00 0.00 H new ATOM 0 HA GLU 1 46 -4.454 -6.505 -0.964 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.514 -7.127 1.233 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -4.204 -7.377 1.623 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -3.095 -9.426 0.772 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -4.474 -8.946 -0.196 1.00 0.00 H new ATOM 615 N CYS 1 47 -4.140 -4.393 1.551 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.880 -3.440 2.373 1.00 0.00 C ATOM 617 C CYS 1 47 -5.419 -2.271 1.549 1.00 0.00 C ATOM 618 O CYS 1 47 -6.309 -1.551 1.998 1.00 0.00 O ATOM 619 CB CYS 1 47 -3.992 -2.913 3.504 1.00 0.00 C ATOM 620 SG CYS 1 47 -4.045 -3.908 5.033 1.00 0.00 S ATOM 0 H CYS 1 47 -3.133 -4.399 1.714 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.733 -3.970 2.796 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -2.962 -2.869 3.150 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -4.292 -1.892 3.739 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.874 -2.070 0.355 1.00 0.00 N ATOM 626 CA CYS 1 48 -5.305 -0.972 -0.496 1.00 0.00 C ATOM 627 C CYS 1 48 -6.730 -1.161 -1.013 1.00 0.00 C ATOM 628 O CYS 1 48 -7.071 -2.198 -1.582 1.00 0.00 O ATOM 629 CB CYS 1 48 -4.348 -0.820 -1.678 1.00 0.00 C ATOM 630 SG CYS 1 48 -4.859 0.442 -2.886 1.00 0.00 S ATOM 0 H CYS 1 48 -4.136 -2.651 -0.043 1.00 0.00 H new ATOM 0 HA CYS 1 48 -5.293 -0.069 0.114 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -3.357 -0.567 -1.300 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -4.259 -1.780 -2.186 1.00 0.00 H new ATOM 635 N ASP 1 49 -7.547 -0.126 -0.822 1.00 0.00 N ATOM 636 CA ASP 1 49 -8.931 -0.130 -1.276 1.00 0.00 C ATOM 637 C ASP 1 49 -9.421 1.302 -1.485 1.00 0.00 C ATOM 638 O ASP 1 49 -9.594 2.055 -0.527 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.827 -0.853 -0.267 1.00 0.00 C ATOM 640 CG ASP 1 49 -11.281 -0.879 -0.695 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -11.584 -1.511 -1.729 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -12.117 -0.268 0.002 1.00 0.00 O ATOM 0 H ASP 1 49 -7.267 0.734 -0.350 1.00 0.00 H new ATOM 0 HA ASP 1 49 -8.981 -0.663 -2.226 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -9.472 -1.875 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -9.746 -0.362 0.703 1.00 0.00 H new ATOM 647 N GLN 1 50 -9.633 1.673 -2.746 1.00 0.00 N ATOM 648 CA GLN 1 50 -10.095 3.017 -3.085 1.00 0.00 C ATOM 649 C GLN 1 50 -9.055 4.065 -2.692 1.00 0.00 C ATOM 650 O GLN 1 50 -9.387 5.102 -2.119 1.00 0.00 O ATOM 651 CB GLN 1 50 -11.429 3.313 -2.395 1.00 0.00 C ATOM 652 CG GLN 1 50 -12.642 2.937 -3.230 1.00 0.00 C ATOM 653 CD GLN 1 50 -13.123 1.525 -2.956 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -13.895 1.289 -2.027 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -12.666 0.577 -3.766 1.00 0.00 N ATOM 0 H GLN 1 50 -9.492 1.061 -3.550 1.00 0.00 H new ATOM 0 HA GLN 1 50 -10.239 3.064 -4.164 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.467 2.772 -1.449 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -11.477 4.376 -2.157 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -13.451 3.639 -3.026 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -12.395 3.034 -4.287 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -12.027 0.818 -4.524 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -12.954 -0.392 -3.630 1.00 0.00 H new ATOM 664 N CYS 1 51 -7.793 3.780 -3.001 1.00 0.00 N ATOM 665 CA CYS 1 51 -6.696 4.691 -2.678 1.00 0.00 C ATOM 666 C CYS 1 51 -6.627 4.954 -1.174 1.00 0.00 C ATOM 667 O CYS 1 51 -6.051 5.949 -0.735 1.00 0.00 O ATOM 668 CB CYS 1 51 -6.845 6.011 -3.435 1.00 0.00 C ATOM 669 SG CYS 1 51 -6.005 6.036 -5.053 1.00 0.00 S ATOM 0 H CYS 1 51 -7.503 2.925 -3.475 1.00 0.00 H new ATOM 0 HA CYS 1 51 -5.767 4.214 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -7.905 6.215 -3.584 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -6.449 6.818 -2.819 1.00 0.00 H new ATOM 674 N ARG 1 52 -7.212 4.050 -0.390 1.00 0.00 N ATOM 675 CA ARG 1 52 -7.211 4.177 1.063 1.00 0.00 C ATOM 676 C ARG 1 52 -7.047 2.809 1.718 1.00 0.00 C ATOM 677 O ARG 1 52 -7.758 1.862 1.381 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.508 4.834 1.541 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.497 5.197 3.017 1.00 0.00 C ATOM 680 CD ARG 1 52 -9.368 6.411 3.298 1.00 0.00 C ATOM 681 NE ARG 1 52 -8.869 7.193 4.427 1.00 0.00 N ATOM 682 CZ ARG 1 52 -9.486 8.266 4.916 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -10.624 8.688 4.380 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -8.964 8.919 5.946 1.00 0.00 N ATOM 0 H ARG 1 52 -7.693 3.221 -0.739 1.00 0.00 H new ATOM 0 HA ARG 1 52 -6.370 4.807 1.352 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -8.687 5.735 0.955 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -9.341 4.158 1.348 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -8.852 4.350 3.604 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -7.474 5.400 3.335 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -9.408 7.042 2.410 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -10.388 6.086 3.505 1.00 0.00 H new ATOM 0 HE ARG 1 52 -7.996 6.899 4.866 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -11.031 8.189 3.589 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -11.092 9.511 4.759 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -8.090 8.599 6.363 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -9.437 9.741 6.321 1.00 0.00 H new ATOM 698 N PHE 1 53 -6.102 2.706 2.648 1.00 0.00 N ATOM 699 CA PHE 1 53 -5.847 1.445 3.336 1.00 0.00 C ATOM 700 C PHE 1 53 -7.093 0.940 4.043 1.00 0.00 C ATOM 701 O PHE 1 53 -7.852 1.717 4.621 1.00 0.00 O ATOM 702 CB PHE 1 53 -4.712 1.598 4.353 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.348 1.651 3.729 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -3.060 0.905 2.598 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.354 2.447 4.273 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.811 0.951 2.021 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -1.098 2.498 3.698 1.00 0.00 C ATOM 708 CZ PHE 1 53 -0.826 1.748 2.570 1.00 0.00 C ATOM 0 H PHE 1 53 -5.503 3.477 2.941 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.555 0.718 2.579 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -4.874 2.508 4.931 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -4.749 0.764 5.054 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.825 0.279 2.163 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -2.562 3.034 5.155 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.602 0.364 1.139 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.330 3.123 4.130 1.00 0.00 H new ATOM 0 HZ PHE 1 53 0.155 1.785 2.119 1.00 0.00 H new ATOM 718 N LYS 1 54 -7.288 -0.372 4.007 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.433 -0.981 4.661 1.00 0.00 C ATOM 720 C LYS 1 54 -8.291 -0.849 6.171 1.00 0.00 C ATOM 721 O LYS 1 54 -7.428 -1.484 6.775 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.555 -2.454 4.262 1.00 0.00 C ATOM 723 CG LYS 1 54 -9.679 -2.725 3.276 1.00 0.00 C ATOM 724 CD LYS 1 54 -9.338 -3.877 2.343 1.00 0.00 C ATOM 725 CE LYS 1 54 -8.283 -3.477 1.327 1.00 0.00 C ATOM 726 NZ LYS 1 54 -8.578 -4.024 -0.026 1.00 0.00 N ATOM 0 H LYS 1 54 -6.669 -1.030 3.533 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.339 -0.465 4.343 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -7.612 -2.783 3.825 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -8.717 -3.053 5.158 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -10.594 -2.956 3.821 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -9.875 -1.827 2.690 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -8.980 -4.725 2.926 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -10.239 -4.205 1.824 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -8.224 -2.390 1.274 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -7.307 -3.833 1.658 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -8.170 -3.399 -0.750 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -8.163 -4.973 -0.115 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -9.608 -4.083 -0.160 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.130 -0.007 6.770 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.098 0.233 8.212 1.00 0.00 C ATOM 742 C LYS 1 55 -8.727 -1.028 8.984 1.00 0.00 C ATOM 743 O LYS 1 55 -9.311 -2.096 8.773 1.00 0.00 O ATOM 744 CB LYS 1 55 -10.455 0.753 8.690 1.00 0.00 C ATOM 745 CG LYS 1 55 -10.472 1.147 10.158 1.00 0.00 C ATOM 746 CD LYS 1 55 -9.583 2.352 10.421 1.00 0.00 C ATOM 747 CE LYS 1 55 -9.902 2.998 11.760 1.00 0.00 C ATOM 748 NZ LYS 1 55 -9.579 4.451 11.767 1.00 0.00 N ATOM 0 H LYS 1 55 -9.846 0.525 6.275 1.00 0.00 H new ATOM 0 HA LYS 1 55 -8.331 0.983 8.405 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -10.737 1.616 8.087 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -11.210 -0.015 8.520 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -11.494 1.373 10.463 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -10.137 0.306 10.765 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -8.537 2.045 10.404 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -9.713 3.083 9.623 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -10.959 2.860 11.987 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -9.339 2.497 12.548 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -9.811 4.854 12.697 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -8.565 4.582 11.576 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -10.135 4.934 11.032 1.00 0.00 H new ATOM 762 N ALA 1 56 -7.747 -0.898 9.877 1.00 0.00 N ATOM 763 CA ALA 1 56 -7.295 -2.025 10.683 1.00 0.00 C ATOM 764 C ALA 1 56 -8.480 -2.844 11.162 1.00 0.00 C ATOM 765 O ALA 1 56 -9.446 -2.303 11.700 1.00 0.00 O ATOM 766 CB ALA 1 56 -6.477 -1.550 11.869 1.00 0.00 C ATOM 0 H ALA 1 56 -7.253 -0.024 10.059 1.00 0.00 H new ATOM 0 HA ALA 1 56 -6.661 -2.654 10.057 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -6.152 -2.410 12.454 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -5.604 -1.002 11.513 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -7.086 -0.896 12.493 1.00 0.00 H new ATOM 772 N GLY 1 57 -8.412 -4.143 10.941 1.00 0.00 N ATOM 773 CA GLY 1 57 -9.505 -5.009 11.333 1.00 0.00 C ATOM 774 C GLY 1 57 -10.149 -5.669 10.134 1.00 0.00 C ATOM 775 O GLY 1 57 -10.937 -6.604 10.278 1.00 0.00 O ATOM 0 H GLY 1 57 -7.624 -4.616 10.499 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -9.137 -5.774 12.016 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -10.252 -4.430 11.876 1.00 0.00 H new ATOM 779 N THR 1 58 -9.798 -5.192 8.940 1.00 0.00 N ATOM 780 CA THR 1 58 -10.327 -5.757 7.709 1.00 0.00 C ATOM 781 C THR 1 58 -9.553 -7.021 7.345 1.00 0.00 C ATOM 782 O THR 1 58 -8.408 -6.950 6.900 1.00 0.00 O ATOM 783 CB THR 1 58 -10.227 -4.740 6.572 1.00 0.00 C ATOM 784 OG1 THR 1 58 -10.931 -3.554 6.895 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.775 -5.259 5.265 1.00 0.00 C ATOM 0 H THR 1 58 -9.150 -4.416 8.804 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.376 -6.010 7.861 1.00 0.00 H new ATOM 0 HB THR 1 58 -9.162 -4.542 6.450 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.417 -3.036 7.549 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.675 -4.491 4.498 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -10.219 -6.147 4.964 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.827 -5.515 5.388 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.176 -8.178 7.549 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.529 -9.450 7.254 1.00 0.00 C ATOM 795 C VAL 1 59 -9.187 -9.575 5.773 1.00 0.00 C ATOM 796 O VAL 1 59 -10.055 -9.439 4.911 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.413 -10.647 7.664 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.739 -10.614 6.919 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.687 -11.962 7.415 1.00 0.00 C ATOM 0 H VAL 1 59 -11.124 -8.260 7.916 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.609 -9.468 7.838 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.620 -10.570 8.731 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -12.348 -11.466 7.222 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -12.266 -9.689 7.155 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.555 -10.663 5.846 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -10.328 -12.793 7.711 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -9.445 -12.049 6.356 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.768 -11.987 8.000 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.917 -9.844 5.488 1.00 0.00 N ATOM 810 CA CYS 1 60 -7.462 -9.998 4.105 1.00 0.00 C ATOM 811 C CYS 1 60 -6.880 -11.390 3.861 1.00 0.00 C ATOM 812 O CYS 1 60 -6.722 -11.810 2.715 1.00 0.00 O ATOM 813 CB CYS 1 60 -6.411 -8.938 3.745 1.00 0.00 C ATOM 814 SG CYS 1 60 -6.276 -7.557 4.926 1.00 0.00 S ATOM 0 H CYS 1 60 -7.186 -9.960 6.190 1.00 0.00 H new ATOM 0 HA CYS 1 60 -8.336 -9.864 3.467 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -5.439 -9.424 3.665 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -6.647 -8.533 2.761 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.551 -12.098 4.938 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.974 -13.434 4.823 1.00 0.00 C ATOM 821 C ARG 1 61 -6.278 -14.288 6.053 1.00 0.00 C ATOM 822 O ARG 1 61 -6.628 -13.773 7.115 1.00 0.00 O ATOM 823 CB ARG 1 61 -4.460 -13.336 4.620 1.00 0.00 C ATOM 824 CG ARG 1 61 -4.013 -13.636 3.199 1.00 0.00 C ATOM 825 CD ARG 1 61 -2.875 -12.725 2.766 1.00 0.00 C ATOM 826 NE ARG 1 61 -1.854 -12.587 3.803 1.00 0.00 N ATOM 827 CZ ARG 1 61 -0.764 -11.835 3.675 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -0.546 -11.154 2.557 1.00 0.00 N ATOM 829 NH2 ARG 1 61 0.112 -11.765 4.669 1.00 0.00 N ATOM 0 H ARG 1 61 -6.673 -11.771 5.896 1.00 0.00 H new ATOM 0 HA ARG 1 61 -6.429 -13.918 3.958 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -4.130 -12.333 4.891 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.966 -14.029 5.301 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -3.694 -14.676 3.129 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -4.856 -13.515 2.519 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -2.418 -13.122 1.859 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -3.274 -11.741 2.517 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.985 -13.097 4.676 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -1.216 -11.205 1.790 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 0.292 -10.579 2.465 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -0.051 -12.287 5.530 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 0.948 -11.189 4.572 1.00 0.00 H new ATOM 843 N ILE 1 62 -6.135 -15.601 5.895 1.00 0.00 N ATOM 844 CA ILE 1 62 -6.380 -16.550 6.975 1.00 0.00 C ATOM 845 C ILE 1 62 -5.601 -17.834 6.723 1.00 0.00 C ATOM 846 O ILE 1 62 -5.761 -18.472 5.682 1.00 0.00 O ATOM 847 CB ILE 1 62 -7.876 -16.910 7.130 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -8.775 -15.696 6.886 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -8.136 -17.483 8.514 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -8.861 -15.288 5.433 1.00 0.00 C ATOM 0 H ILE 1 62 -5.847 -16.035 5.018 1.00 0.00 H new ATOM 0 HA ILE 1 62 -6.052 -16.065 7.894 1.00 0.00 H new ATOM 0 HB ILE 1 62 -8.117 -17.661 6.378 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -9.777 -15.917 7.252 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -8.401 -14.855 7.469 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -9.192 -17.733 8.612 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -7.536 -18.382 8.654 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -7.866 -16.745 9.270 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -9.515 -14.421 5.337 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -7.866 -15.034 5.067 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -9.264 -16.114 4.846 1.00 0.00 H new ATOM 862 N ALA 1 63 -4.755 -18.206 7.673 1.00 0.00 N ATOM 863 CA ALA 1 63 -3.945 -19.415 7.547 1.00 0.00 C ATOM 864 C ALA 1 63 -4.782 -20.604 7.089 1.00 0.00 C ATOM 865 O ALA 1 63 -4.632 -21.084 5.966 1.00 0.00 O ATOM 866 CB ALA 1 63 -3.246 -19.725 8.862 1.00 0.00 C ATOM 0 H ALA 1 63 -4.610 -17.690 8.541 1.00 0.00 H new ATOM 0 HA ALA 1 63 -3.189 -19.232 6.784 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -2.647 -20.629 8.751 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -2.599 -18.892 9.135 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -3.991 -19.877 9.643 1.00 0.00 H new ATOM 872 N ARG 1 64 -5.665 -21.072 7.963 1.00 0.00 N ATOM 873 CA ARG 1 64 -6.528 -22.207 7.640 1.00 0.00 C ATOM 874 C ARG 1 64 -7.432 -22.570 8.814 1.00 0.00 C ATOM 875 O ARG 1 64 -7.276 -23.625 9.430 1.00 0.00 O ATOM 876 CB ARG 1 64 -5.686 -23.422 7.237 1.00 0.00 C ATOM 877 CG ARG 1 64 -6.297 -24.239 6.110 1.00 0.00 C ATOM 878 CD ARG 1 64 -6.208 -23.509 4.780 1.00 0.00 C ATOM 879 NE ARG 1 64 -7.035 -24.137 3.753 1.00 0.00 N ATOM 880 CZ ARG 1 64 -8.362 -24.037 3.706 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -9.014 -23.335 4.624 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -9.038 -24.640 2.738 1.00 0.00 N ATOM 0 H ARG 1 64 -5.804 -20.687 8.897 1.00 0.00 H new ATOM 0 HA ARG 1 64 -7.159 -21.913 6.801 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -4.696 -23.083 6.933 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -5.550 -24.064 8.107 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -5.784 -25.198 6.035 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -7.341 -24.453 6.339 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -6.521 -22.473 4.914 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -5.170 -23.488 4.447 1.00 0.00 H new ATOM 0 HE ARG 1 64 -6.569 -24.684 3.029 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -8.499 -22.869 5.371 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -10.031 -23.262 4.583 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -8.542 -25.180 2.029 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -10.054 -24.564 2.702 1.00 0.00 H new ATOM 896 N GLY 1 65 -8.383 -21.694 9.117 1.00 0.00 N ATOM 897 CA GLY 1 65 -9.298 -21.948 10.213 1.00 0.00 C ATOM 898 C GLY 1 65 -9.727 -20.678 10.917 1.00 0.00 C ATOM 899 O GLY 1 65 -10.431 -19.848 10.342 1.00 0.00 O ATOM 0 H GLY 1 65 -8.536 -20.814 8.624 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -10.180 -22.465 9.834 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -8.822 -22.615 10.932 1.00 0.00 H new ATOM 903 N ASP 1 66 -9.301 -20.528 12.165 1.00 0.00 N ATOM 904 CA ASP 1 66 -9.643 -19.351 12.952 1.00 0.00 C ATOM 905 C ASP 1 66 -8.830 -19.306 14.241 1.00 0.00 C ATOM 906 O ASP 1 66 -9.293 -19.733 15.299 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.137 -19.340 13.273 1.00 0.00 C ATOM 908 CG ASP 1 66 -11.745 -17.957 13.151 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.297 -17.187 12.275 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -12.670 -17.643 13.930 1.00 0.00 O ATOM 0 H ASP 1 66 -8.718 -21.207 12.654 1.00 0.00 H new ATOM 0 HA ASP 1 66 -9.403 -18.467 12.361 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -11.655 -20.022 12.599 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -11.291 -19.713 14.285 1.00 0.00 H new ATOM 915 N TRP 1 67 -7.615 -18.787 14.138 1.00 0.00 N ATOM 916 CA TRP 1 67 -6.720 -18.680 15.285 1.00 0.00 C ATOM 917 C TRP 1 67 -6.350 -17.224 15.530 1.00 0.00 C ATOM 918 O TRP 1 67 -6.768 -16.615 16.514 1.00 0.00 O ATOM 919 CB TRP 1 67 -5.452 -19.509 15.043 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.364 -20.074 13.658 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -5.152 -19.383 12.500 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -5.498 -21.446 13.289 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -5.147 -20.246 11.434 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -5.356 -21.519 11.892 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -5.722 -22.621 14.006 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -5.433 -22.721 11.199 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -5.798 -23.817 13.318 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -5.653 -23.859 11.926 1.00 0.00 C ATOM 0 H TRP 1 67 -7.223 -18.431 13.266 1.00 0.00 H new ATOM 0 HA TRP 1 67 -7.233 -19.066 16.166 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -4.578 -18.885 15.229 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -5.419 -20.326 15.763 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -5.009 -18.315 12.433 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -5.010 -19.982 10.458 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -5.834 -22.597 15.080 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -5.323 -22.756 10.125 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -5.972 -24.733 13.862 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -5.716 -24.809 11.416 1.00 0.00 H new ATOM 939 N ASN 1 68 -5.572 -16.676 14.610 1.00 0.00 N ATOM 940 CA ASN 1 68 -5.140 -15.286 14.687 1.00 0.00 C ATOM 941 C ASN 1 68 -5.764 -14.481 13.552 1.00 0.00 C ATOM 942 O ASN 1 68 -6.108 -13.311 13.720 1.00 0.00 O ATOM 943 CB ASN 1 68 -3.614 -15.186 14.617 1.00 0.00 C ATOM 944 CG ASN 1 68 -2.917 -16.338 15.319 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -2.879 -17.493 14.664 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -2.420 -16.191 16.435 1.00 0.00 N flip ATOM 0 H ASN 1 68 -5.223 -17.177 13.793 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.470 -14.878 15.642 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -3.303 -15.161 13.572 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -3.295 -14.246 15.067 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -2.473 -15.285 16.901 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -1.955 -16.975 16.894 1.00 0.00 H new ATOM 953 N ASP 1 69 -5.912 -15.126 12.398 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.502 -14.487 11.228 1.00 0.00 C ATOM 955 C ASP 1 69 -5.671 -13.298 10.765 1.00 0.00 C ATOM 956 O ASP 1 69 -5.059 -12.602 11.574 1.00 0.00 O ATOM 957 CB ASP 1 69 -7.923 -14.023 11.539 1.00 0.00 C ATOM 958 CG ASP 1 69 -8.956 -15.101 11.275 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -8.745 -16.248 11.721 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.977 -14.797 10.622 1.00 0.00 O ATOM 0 H ASP 1 69 -5.630 -16.095 12.249 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.525 -15.225 10.426 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -7.981 -13.716 12.583 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.156 -13.146 10.936 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.667 -13.063 9.457 1.00 0.00 N ATOM 966 CA ASP 1 70 -4.925 -11.949 8.886 1.00 0.00 C ATOM 967 C ASP 1 70 -5.788 -10.698 8.866 1.00 0.00 C ATOM 968 O ASP 1 70 -6.930 -10.733 8.408 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.458 -12.287 7.472 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.302 -11.425 7.028 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.285 -10.235 7.396 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -2.416 -11.940 6.314 1.00 0.00 O ATOM 0 H ASP 1 70 -6.170 -13.630 8.774 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.049 -11.763 9.507 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -4.163 -13.336 7.430 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.289 -12.162 6.778 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.253 -9.596 9.385 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.018 -8.360 9.442 1.00 0.00 C ATOM 979 C TYR 1 71 -5.211 -7.128 9.076 1.00 0.00 C ATOM 980 O TYR 1 71 -4.052 -6.983 9.458 1.00 0.00 O ATOM 981 CB TYR 1 71 -6.588 -8.186 10.837 1.00 0.00 C ATOM 982 CG TYR 1 71 -7.849 -8.967 11.040 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.035 -8.522 10.495 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -7.853 -10.147 11.761 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.205 -9.225 10.660 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.014 -10.866 11.935 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.193 -10.402 11.382 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.359 -11.114 11.553 1.00 0.00 O ATOM 0 H TYR 1 71 -4.309 -9.536 9.765 1.00 0.00 H new ATOM 0 HA TYR 1 71 -6.811 -8.449 8.699 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -5.847 -8.501 11.571 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -6.786 -7.129 11.017 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.045 -7.603 9.927 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -6.932 -10.510 12.194 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.125 -8.860 10.229 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -9.004 -11.786 12.500 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.177 -11.917 12.084 1.00 0.00 H new ATOM 998 N CYS 1 72 -5.866 -6.229 8.351 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.259 -4.974 7.938 1.00 0.00 C ATOM 1000 C CYS 1 72 -4.839 -4.168 9.162 1.00 0.00 C ATOM 1001 O CYS 1 72 -5.307 -4.424 10.273 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.255 -4.164 7.109 1.00 0.00 C ATOM 1003 SG CYS 1 72 -6.020 -4.286 5.307 1.00 0.00 S ATOM 0 H CYS 1 72 -6.828 -6.350 8.035 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.378 -5.191 7.334 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -7.264 -4.495 7.353 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -6.183 -3.116 7.401 1.00 0.00 H new ATOM 1008 N THR 1 73 -3.963 -3.193 8.955 1.00 0.00 N ATOM 1009 CA THR 1 73 -3.490 -2.352 10.048 1.00 0.00 C ATOM 1010 C THR 1 73 -3.793 -0.876 9.788 1.00 0.00 C ATOM 1011 O THR 1 73 -3.461 -0.016 10.603 1.00 0.00 O ATOM 1012 CB THR 1 73 -1.989 -2.554 10.252 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -1.253 -1.917 9.222 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -1.585 -4.013 10.272 1.00 0.00 C ATOM 0 H THR 1 73 -3.566 -2.965 8.043 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.020 -2.647 10.954 1.00 0.00 H new ATOM 0 HB THR 1 73 -1.764 -2.116 11.224 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -0.294 -2.056 9.371 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -0.508 -4.090 10.420 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -2.101 -4.522 11.086 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -1.855 -4.478 9.324 1.00 0.00 H new ATOM 1022 N GLY 1 74 -4.426 -0.588 8.653 1.00 0.00 N ATOM 1023 CA GLY 1 74 -4.760 0.784 8.317 1.00 0.00 C ATOM 1024 C GLY 1 74 -3.548 1.696 8.300 1.00 0.00 C ATOM 1025 O GLY 1 74 -3.681 2.915 8.409 1.00 0.00 O ATOM 0 H GLY 1 74 -4.713 -1.281 7.961 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.240 0.807 7.339 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -5.485 1.164 9.037 1.00 0.00 H new ATOM 1029 N LYS 1 75 -2.363 1.108 8.163 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.127 1.881 8.132 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.187 1.384 7.035 1.00 0.00 C ATOM 1032 O LYS 1 75 0.977 1.781 6.980 1.00 0.00 O ATOM 1033 CB LYS 1 75 -0.423 1.809 9.488 1.00 0.00 C ATOM 1034 CG LYS 1 75 -1.361 1.985 10.672 1.00 0.00 C ATOM 1035 CD LYS 1 75 -0.765 2.907 11.723 1.00 0.00 C ATOM 1036 CE LYS 1 75 -1.306 2.594 13.109 1.00 0.00 C ATOM 1037 NZ LYS 1 75 -1.121 1.160 13.466 1.00 0.00 N ATOM 0 H LYS 1 75 -2.233 0.100 8.072 1.00 0.00 H new ATOM 0 HA LYS 1 75 -1.388 2.917 7.914 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 0.082 0.847 9.575 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 0.348 2.578 9.529 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -2.312 2.392 10.327 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -1.573 1.013 11.117 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 0.320 2.807 11.724 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 -0.989 3.943 11.469 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 -0.802 3.220 13.845 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 -2.366 2.845 13.150 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 -0.824 1.085 14.460 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 -2.018 0.651 13.333 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 -0.391 0.741 12.855 1.00 0.00 H new ATOM 1051 N SER 1 76 -0.693 0.515 6.164 1.00 0.00 N ATOM 1052 CA SER 1 76 0.111 -0.027 5.076 1.00 0.00 C ATOM 1053 C SER 1 76 -0.740 -0.871 4.134 1.00 0.00 C ATOM 1054 O SER 1 76 -1.891 -1.190 4.436 1.00 0.00 O ATOM 1055 CB SER 1 76 1.260 -0.868 5.635 1.00 0.00 C ATOM 1056 OG SER 1 76 2.280 -1.046 4.667 1.00 0.00 O ATOM 0 H SER 1 76 -1.653 0.173 6.191 1.00 0.00 H new ATOM 0 HA SER 1 76 0.521 0.810 4.511 1.00 0.00 H new ATOM 0 HB2 SER 1 76 1.674 -0.382 6.519 1.00 0.00 H new ATOM 0 HB3 SER 1 76 0.882 -1.840 5.953 1.00 0.00 H new ATOM 0 HG SER 1 76 3.003 -1.585 5.049 1.00 0.00 H new ATOM 1062 N SER 1 77 -0.163 -1.233 2.994 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.858 -2.046 2.002 1.00 0.00 C ATOM 1064 C SER 1 77 -0.645 -3.536 2.265 1.00 0.00 C ATOM 1065 O SER 1 77 -0.960 -4.374 1.419 1.00 0.00 O ATOM 1066 CB SER 1 77 -0.372 -1.685 0.595 1.00 0.00 C ATOM 1067 OG SER 1 77 0.683 -2.537 0.180 1.00 0.00 O ATOM 0 H SER 1 77 0.789 -0.975 2.733 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.925 -1.838 2.078 1.00 0.00 H new ATOM 0 HB2 SER 1 77 -1.201 -1.760 -0.109 1.00 0.00 H new ATOM 0 HB3 SER 1 77 -0.033 -0.649 0.580 1.00 0.00 H new ATOM 0 HG SER 1 77 0.883 -2.374 -0.765 1.00 0.00 H new ATOM 1073 N ASP 1 78 -0.105 -3.863 3.437 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.151 -5.251 3.797 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.827 -5.734 4.863 1.00 0.00 C ATOM 1076 O ASP 1 78 -1.316 -4.951 5.676 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.587 -5.411 4.298 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.575 -5.618 3.166 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 2.448 -6.630 2.445 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.475 -4.768 3.001 1.00 0.00 O ATOM 0 H ASP 1 78 0.163 -3.185 4.151 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.011 -5.860 2.904 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.871 -4.526 4.867 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.638 -6.259 4.981 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.100 -7.033 4.850 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.013 -7.641 5.810 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.339 -8.824 6.508 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.180 -9.890 5.914 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.288 -8.108 5.100 1.00 0.00 C ATOM 1090 SG CYS 1 79 -4.769 -8.123 6.162 1.00 0.00 S ATOM 0 H CYS 1 79 -0.699 -7.690 4.180 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.278 -6.896 6.560 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.474 -7.458 4.245 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.125 -9.112 4.708 1.00 0.00 H new ATOM 1095 N PRO 1 80 -0.922 -8.653 7.777 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.255 -9.716 8.544 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.219 -10.804 9.023 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.248 -10.511 9.631 1.00 0.00 O ATOM 1099 CB PRO 1 80 0.328 -8.962 9.739 1.00 0.00 C ATOM 1100 CG PRO 1 80 -0.593 -7.809 9.936 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.054 -7.409 8.561 1.00 0.00 C ATOM 0 HA PRO 1 80 0.482 -10.247 7.942 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 0.368 -9.594 10.626 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 1.346 -8.628 9.539 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -1.438 -8.087 10.566 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.084 -6.983 10.433 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.083 -7.049 8.572 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.440 -6.608 8.149 1.00 0.00 H new ATOM 1109 N TRP 1 81 -0.869 -12.062 8.750 1.00 0.00 N ATOM 1110 CA TRP 1 81 -1.695 -13.209 9.157 1.00 0.00 C ATOM 1111 C TRP 1 81 -1.986 -13.176 10.652 1.00 0.00 C ATOM 1112 O TRP 1 81 -2.949 -13.781 11.119 1.00 0.00 O ATOM 1113 CB TRP 1 81 -1.006 -14.546 8.841 1.00 0.00 C ATOM 1114 CG TRP 1 81 0.164 -14.455 7.913 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 1.455 -14.148 8.236 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 0.147 -14.691 6.509 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 2.240 -14.176 7.109 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 1.457 -14.509 6.035 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.856 -15.038 5.611 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 1.788 -14.666 4.694 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -0.531 -15.195 4.277 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 0.784 -15.010 3.829 1.00 0.00 C ATOM 0 H TRP 1 81 -0.018 -12.317 8.248 1.00 0.00 H new ATOM 0 HA TRP 1 81 -2.623 -13.131 8.591 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -0.673 -14.995 9.777 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -1.742 -15.222 8.407 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 1.807 -13.917 9.231 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 3.241 -13.981 7.077 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.871 -15.182 5.950 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 2.801 -14.522 4.347 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -1.301 -15.464 3.570 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 1.010 -15.141 2.781 1.00 0.00 H new ATOM 1133 N ASN 1 82 -1.116 -12.498 11.391 1.00 0.00 N ATOM 1134 CA ASN 1 82 -1.226 -12.401 12.847 1.00 0.00 C ATOM 1135 C ASN 1 82 -0.682 -13.669 13.496 1.00 0.00 C ATOM 1136 O ASN 1 82 -1.121 -14.069 14.574 1.00 0.00 O ATOM 1137 CB ASN 1 82 -2.675 -12.165 13.289 1.00 0.00 C ATOM 1138 CG ASN 1 82 -3.240 -10.864 12.755 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -2.558 -10.119 12.052 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -4.493 -10.582 13.091 1.00 0.00 N ATOM 0 H ASN 1 82 -0.315 -12.000 11.002 1.00 0.00 H new ATOM 0 HA ASN 1 82 -0.635 -11.544 13.171 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -3.295 -12.994 12.948 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -2.723 -12.158 14.378 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -4.927 -9.719 12.764 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -5.022 -11.229 13.676 1.00 0.00 H new ATOM 1147 N HIS 1 83 0.278 -14.299 12.822 1.00 0.00 N ATOM 1148 CA HIS 1 83 0.889 -15.528 13.314 1.00 0.00 C ATOM 1149 C HIS 1 83 2.270 -15.255 13.901 1.00 0.00 C ATOM 1150 O HIS 1 83 2.405 -15.307 15.141 1.00 0.00 O ATOM 1151 CB HIS 1 83 0.993 -16.548 12.178 1.00 0.00 C ATOM 1152 CG HIS 1 83 -0.308 -16.784 11.479 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -1.582 -16.655 11.917 1.00 0.00 N flip ATOM 1154 CD2 HIS 1 83 -0.396 -17.189 10.164 1.00 0.00 C flip ATOM 1155 CE1 HIS 1 83 -2.407 -16.978 10.870 1.00 0.00 C flip ATOM 1156 NE2 HIS 1 83 -1.669 -17.294 9.824 1.00 0.00 N flip ATOM 1157 OXT HIS 1 83 3.204 -14.991 13.115 1.00 0.00 O ATOM 0 H HIS 1 83 0.650 -13.975 11.929 1.00 0.00 H new ATOM 0 HA HIS 1 83 0.258 -15.933 14.105 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 1.730 -16.202 11.453 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 1.360 -17.493 12.579 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -1.874 -16.370 12.852 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 0.443 -17.389 9.514 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -3.487 -16.974 10.898 1.00 0.00 H new