USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 HIS : no HE2:sc= 1.18 K(o=1.4,f=-3.5!) USER MOD Set 1.2: A 63 THR OG1 : rot -35:sc= 0.222 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 27:sc= 0.712 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -171:sc= -0.0468 (180deg=-0.073) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 1.03 (180deg=0.985) USER MOD Single : A 28 ASN : amide:sc= -0.557 K(o=-0.56,f=-4.6!) USER MOD Single : A 35 HIS : +bothHN:sc= -1.65! C(o=-1.7!,f=-5!) USER MOD Single : A 37 SER OG : rot -89:sc= -0.814 USER MOD Single : A 39 LYS NZ :NH3+ 172:sc= 1.21 (180deg=1.13) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 1.18 (180deg=1.04) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 140:sc= -1.65! (180deg=-2.64!) USER MOD Single : A 58 SER OG : rot 150:sc= 1.53 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot -127:sc= 0.78 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 7.924 -9.119 5.892 1.00 0.00 N ATOM 82 CA VAL A 6 7.000 -8.159 5.384 1.00 0.00 C ATOM 83 C VAL A 6 6.841 -8.482 3.894 1.00 0.00 C ATOM 84 O VAL A 6 7.816 -8.880 3.253 1.00 0.00 O ATOM 85 CB VAL A 6 7.587 -6.724 5.560 1.00 0.00 C ATOM 86 CG1 VAL A 6 6.627 -5.670 5.078 1.00 0.00 C ATOM 87 CG2 VAL A 6 7.966 -6.461 7.014 1.00 0.00 C ATOM 0 HA VAL A 6 6.044 -8.196 5.906 1.00 0.00 H new ATOM 0 HB VAL A 6 8.487 -6.669 4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.070 -4.684 5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.415 -5.827 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.700 -5.734 5.648 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.372 -5.454 7.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.081 -6.555 7.643 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.716 -7.186 7.331 1.00 0.00 H new ATOM 97 N ILE A 7 5.657 -8.339 3.357 1.00 0.00 N ATOM 98 CA ILE A 7 5.408 -8.679 1.967 1.00 0.00 C ATOM 99 C ILE A 7 5.152 -7.400 1.185 1.00 0.00 C ATOM 100 O ILE A 7 4.609 -6.437 1.738 1.00 0.00 O ATOM 101 CB ILE A 7 4.167 -9.641 1.795 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.227 -10.830 2.762 1.00 0.00 C ATOM 103 CG2 ILE A 7 4.057 -10.162 0.365 1.00 0.00 C ATOM 104 CD1 ILE A 7 3.640 -10.554 4.123 1.00 0.00 C ATOM 0 H ILE A 7 4.841 -7.988 3.859 1.00 0.00 H new ATOM 0 HA ILE A 7 6.287 -9.203 1.592 1.00 0.00 H new ATOM 0 HB ILE A 7 3.284 -9.045 2.027 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.699 -11.673 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.267 -11.133 2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.192 -10.821 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.940 -9.322 -0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.960 -10.716 0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.723 -11.447 4.743 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.182 -9.734 4.593 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.590 -10.282 4.018 1.00 0.00 H new ATOM 116 N GLU A 8 5.544 -7.381 -0.063 1.00 0.00 N ATOM 117 CA GLU A 8 5.333 -6.249 -0.913 1.00 0.00 C ATOM 118 C GLU A 8 4.157 -6.526 -1.856 1.00 0.00 C ATOM 119 O GLU A 8 4.127 -7.532 -2.565 1.00 0.00 O ATOM 120 CB GLU A 8 6.623 -5.860 -1.695 1.00 0.00 C ATOM 121 CG GLU A 8 7.214 -6.932 -2.637 1.00 0.00 C ATOM 122 CD GLU A 8 7.818 -8.143 -1.935 1.00 0.00 C ATOM 123 OE1 GLU A 8 7.073 -9.079 -1.546 1.00 0.00 O ATOM 124 OE2 GLU A 8 9.059 -8.226 -1.803 1.00 0.00 O ATOM 0 H GLU A 8 6.022 -8.159 -0.517 1.00 0.00 H new ATOM 0 HA GLU A 8 5.085 -5.390 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.407 -4.970 -2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.389 -5.584 -0.971 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.429 -7.275 -3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.983 -6.468 -3.254 1.00 0.00 H new ATOM 131 N LEU A 9 3.184 -5.656 -1.824 1.00 0.00 N ATOM 132 CA LEU A 9 1.970 -5.803 -2.608 1.00 0.00 C ATOM 133 C LEU A 9 1.779 -4.604 -3.527 1.00 0.00 C ATOM 134 O LEU A 9 2.406 -3.543 -3.326 1.00 0.00 O ATOM 135 CB LEU A 9 0.729 -5.966 -1.704 1.00 0.00 C ATOM 136 CG LEU A 9 0.710 -7.159 -0.726 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.619 -7.219 -0.003 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.974 -8.473 -1.450 1.00 0.00 C ATOM 0 H LEU A 9 3.204 -4.813 -1.249 1.00 0.00 H new ATOM 0 HA LEU A 9 2.078 -6.706 -3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.615 -5.052 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.147 -6.045 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 9 1.508 -7.010 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.621 -8.065 0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.771 -6.296 0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.423 -7.340 -0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.954 -9.294 -0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.205 -8.633 -2.206 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.952 -8.434 -1.930 1.00 0.00 H new ATOM 150 N GLU A 10 0.937 -4.771 -4.528 1.00 0.00 N ATOM 151 CA GLU A 10 0.622 -3.718 -5.472 1.00 0.00 C ATOM 152 C GLU A 10 -0.783 -3.222 -5.204 1.00 0.00 C ATOM 153 O GLU A 10 -1.665 -3.994 -4.834 1.00 0.00 O ATOM 154 CB GLU A 10 0.661 -4.228 -6.921 1.00 0.00 C ATOM 155 CG GLU A 10 2.017 -4.640 -7.449 1.00 0.00 C ATOM 156 CD GLU A 10 1.931 -5.124 -8.889 1.00 0.00 C ATOM 157 OE1 GLU A 10 1.628 -4.296 -9.792 1.00 0.00 O ATOM 158 OE2 GLU A 10 2.173 -6.301 -9.136 1.00 0.00 O ATOM 0 H GLU A 10 0.449 -5.648 -4.710 1.00 0.00 H new ATOM 0 HA GLU A 10 1.363 -2.928 -5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.012 -5.082 -7.002 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.264 -3.447 -7.570 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.704 -3.796 -7.388 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.428 -5.431 -6.822 1.00 0.00 H new ATOM 165 N GLY A 11 -0.980 -1.950 -5.360 1.00 0.00 N ATOM 166 CA GLY A 11 -2.281 -1.383 -5.196 1.00 0.00 C ATOM 167 C GLY A 11 -2.392 -0.121 -5.965 1.00 0.00 C ATOM 168 O GLY A 11 -1.373 0.445 -6.372 1.00 0.00 O ATOM 0 H GLY A 11 -0.250 -1.280 -5.603 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.039 -2.090 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.471 -1.191 -4.140 1.00 0.00 H new ATOM 172 N THR A 12 -3.583 0.331 -6.132 1.00 0.00 N ATOM 173 CA THR A 12 -3.872 1.517 -6.883 1.00 0.00 C ATOM 174 C THR A 12 -4.337 2.624 -5.935 1.00 0.00 C ATOM 175 O THR A 12 -5.253 2.433 -5.149 1.00 0.00 O ATOM 176 CB THR A 12 -4.982 1.216 -7.903 1.00 0.00 C ATOM 177 OG1 THR A 12 -4.580 0.110 -8.727 1.00 0.00 O ATOM 178 CG2 THR A 12 -5.251 2.424 -8.777 1.00 0.00 C ATOM 0 H THR A 12 -4.411 -0.120 -5.743 1.00 0.00 H new ATOM 0 HA THR A 12 -2.973 1.844 -7.406 1.00 0.00 H new ATOM 0 HB THR A 12 -5.896 0.968 -7.363 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.286 -0.087 -9.378 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.040 2.188 -9.491 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.564 3.261 -8.154 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.342 2.693 -9.316 1.00 0.00 H new ATOM 186 N VAL A 13 -3.710 3.760 -6.014 1.00 0.00 N ATOM 187 CA VAL A 13 -4.054 4.875 -5.146 1.00 0.00 C ATOM 188 C VAL A 13 -5.146 5.727 -5.744 1.00 0.00 C ATOM 189 O VAL A 13 -5.114 6.039 -6.932 1.00 0.00 O ATOM 190 CB VAL A 13 -2.810 5.723 -4.731 1.00 0.00 C ATOM 191 CG1 VAL A 13 -1.983 6.074 -5.902 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.186 6.971 -3.931 1.00 0.00 C ATOM 0 H VAL A 13 -2.953 3.951 -6.670 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.446 4.443 -4.225 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.215 5.093 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.126 6.664 -5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.634 5.163 -6.387 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.578 6.655 -6.607 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.282 7.522 -3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.837 7.606 -4.532 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.707 6.676 -3.020 1.00 0.00 H new ATOM 202 N LEU A 14 -6.135 6.053 -4.942 1.00 0.00 N ATOM 203 CA LEU A 14 -7.216 6.886 -5.404 1.00 0.00 C ATOM 204 C LEU A 14 -6.919 8.351 -5.153 1.00 0.00 C ATOM 205 O LEU A 14 -7.161 9.169 -6.012 1.00 0.00 O ATOM 206 CB LEU A 14 -8.558 6.488 -4.783 1.00 0.00 C ATOM 207 CG LEU A 14 -9.062 5.070 -5.090 1.00 0.00 C ATOM 208 CD1 LEU A 14 -10.445 4.867 -4.506 1.00 0.00 C ATOM 209 CD2 LEU A 14 -9.072 4.799 -6.593 1.00 0.00 C ATOM 0 H LEU A 14 -6.211 5.754 -3.970 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.300 6.731 -6.480 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.478 6.595 -3.701 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.313 7.199 -5.119 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.376 4.360 -4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.790 3.858 -4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.408 5.005 -3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.134 5.591 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.434 3.787 -6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.728 5.515 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.061 4.901 -6.988 1.00 0.00 H new ATOM 221 N ASP A 15 -6.407 8.670 -3.967 1.00 0.00 N ATOM 222 CA ASP A 15 -6.040 10.043 -3.622 1.00 0.00 C ATOM 223 C ASP A 15 -5.161 10.053 -2.376 1.00 0.00 C ATOM 224 O ASP A 15 -5.093 9.043 -1.637 1.00 0.00 O ATOM 225 CB ASP A 15 -7.226 11.008 -3.491 1.00 0.00 C ATOM 226 CG ASP A 15 -6.756 12.462 -3.665 1.00 0.00 C ATOM 227 OD1 ASP A 15 -6.332 13.082 -2.679 1.00 0.00 O ATOM 228 OD2 ASP A 15 -6.695 12.962 -4.818 1.00 0.00 O ATOM 0 H ASP A 15 -6.236 7.993 -3.224 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.472 10.428 -4.469 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.981 10.771 -4.241 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.697 10.886 -2.516 1.00 0.00 H new ATOM 233 N THR A 16 -4.474 11.132 -2.167 1.00 0.00 N ATOM 234 CA THR A 16 -3.498 11.266 -1.131 1.00 0.00 C ATOM 235 C THR A 16 -4.115 11.997 0.063 1.00 0.00 C ATOM 236 O THR A 16 -4.589 13.125 -0.061 1.00 0.00 O ATOM 237 CB THR A 16 -2.313 12.087 -1.674 1.00 0.00 C ATOM 238 OG1 THR A 16 -2.780 13.397 -2.074 1.00 0.00 O ATOM 239 CG2 THR A 16 -1.727 11.400 -2.895 1.00 0.00 C ATOM 0 H THR A 16 -4.581 11.974 -2.733 1.00 0.00 H new ATOM 0 HA THR A 16 -3.158 10.281 -0.812 1.00 0.00 H new ATOM 0 HB THR A 16 -1.556 12.173 -0.894 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.576 13.633 -1.554 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.889 11.985 -3.275 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.379 10.404 -2.620 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.491 11.317 -3.668 1.00 0.00 H new ATOM 247 N LEU A 17 -4.061 11.381 1.204 1.00 0.00 N ATOM 248 CA LEU A 17 -4.699 11.896 2.380 1.00 0.00 C ATOM 249 C LEU A 17 -3.681 12.710 3.192 1.00 0.00 C ATOM 250 O LEU A 17 -2.463 12.456 3.115 1.00 0.00 O ATOM 251 CB LEU A 17 -5.233 10.753 3.268 1.00 0.00 C ATOM 252 CG LEU A 17 -5.940 9.558 2.594 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.505 8.642 3.661 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.037 10.018 1.639 1.00 0.00 C ATOM 0 H LEU A 17 -3.569 10.499 1.348 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.535 12.522 2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.393 10.360 3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.930 11.189 3.983 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.207 9.013 1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.005 7.797 3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.695 8.277 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.221 9.192 4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.511 9.149 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.782 10.591 2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.602 10.643 0.859 1.00 0.00 H new ATOM 266 N PRO A 18 -4.147 13.727 3.941 1.00 0.00 N ATOM 267 CA PRO A 18 -3.293 14.521 4.826 1.00 0.00 C ATOM 268 C PRO A 18 -2.413 13.649 5.753 1.00 0.00 C ATOM 269 O PRO A 18 -2.778 12.519 6.106 1.00 0.00 O ATOM 270 CB PRO A 18 -4.298 15.321 5.657 1.00 0.00 C ATOM 271 CG PRO A 18 -5.480 15.469 4.769 1.00 0.00 C ATOM 272 CD PRO A 18 -5.550 14.205 3.959 1.00 0.00 C ATOM 0 HA PRO A 18 -2.589 15.133 4.262 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.556 14.799 6.578 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.893 16.291 5.944 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.390 15.610 5.351 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.376 16.341 4.123 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.217 13.473 4.414 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.923 14.394 2.952 1.00 0.00 H new ATOM 280 N ASN A 19 -1.264 14.206 6.140 1.00 0.00 N ATOM 281 CA ASN A 19 -0.245 13.549 7.006 1.00 0.00 C ATOM 282 C ASN A 19 0.540 12.484 6.256 1.00 0.00 C ATOM 283 O ASN A 19 1.186 11.614 6.869 1.00 0.00 O ATOM 284 CB ASN A 19 -0.825 12.973 8.328 1.00 0.00 C ATOM 285 CG ASN A 19 -1.463 14.019 9.221 1.00 0.00 C ATOM 286 OD1 ASN A 19 -0.799 14.654 10.017 1.00 0.00 O ATOM 287 ND2 ASN A 19 -2.764 14.174 9.120 1.00 0.00 N ATOM 0 H ASN A 19 -0.996 15.150 5.861 1.00 0.00 H new ATOM 0 HA ASN A 19 0.441 14.347 7.290 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.567 12.212 8.087 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.026 12.476 8.879 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.246 14.843 9.720 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.292 13.625 8.441 1.00 0.00 H new ATOM 294 N ALA A 20 0.519 12.598 4.928 1.00 0.00 N ATOM 295 CA ALA A 20 1.301 11.758 4.005 1.00 0.00 C ATOM 296 C ALA A 20 0.785 10.320 3.972 1.00 0.00 C ATOM 297 O ALA A 20 1.564 9.358 3.803 1.00 0.00 O ATOM 298 CB ALA A 20 2.800 11.815 4.340 1.00 0.00 C ATOM 0 H ALA A 20 -0.054 13.292 4.447 1.00 0.00 H new ATOM 0 HA ALA A 20 1.171 12.164 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.353 11.186 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.152 12.843 4.258 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.959 11.457 5.357 1.00 0.00 H new ATOM 304 N MET A 21 -0.519 10.170 4.128 1.00 0.00 N ATOM 305 CA MET A 21 -1.148 8.874 3.990 1.00 0.00 C ATOM 306 C MET A 21 -1.673 8.826 2.593 1.00 0.00 C ATOM 307 O MET A 21 -2.089 9.827 2.065 1.00 0.00 O ATOM 308 CB MET A 21 -2.368 8.693 4.888 1.00 0.00 C ATOM 309 CG MET A 21 -2.216 8.886 6.362 1.00 0.00 C ATOM 310 SD MET A 21 -0.990 7.817 7.170 1.00 0.00 S ATOM 311 CE MET A 21 -1.137 8.450 8.850 1.00 0.00 C ATOM 0 H MET A 21 -1.160 10.931 4.350 1.00 0.00 H new ATOM 0 HA MET A 21 -0.414 8.111 4.248 1.00 0.00 H new ATOM 0 HB2 MET A 21 -3.136 9.385 4.543 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.750 7.685 4.725 1.00 0.00 H new ATOM 0 HG2 MET A 21 -1.945 9.925 6.548 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.184 8.720 6.834 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.346 8.027 9.469 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.047 9.536 8.839 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.107 8.171 9.260 1.00 0.00 H new ATOM 321 N PHE A 22 -1.644 7.722 1.993 1.00 0.00 N ATOM 322 CA PHE A 22 -2.202 7.583 0.688 1.00 0.00 C ATOM 323 C PHE A 22 -3.298 6.558 0.768 1.00 0.00 C ATOM 324 O PHE A 22 -3.121 5.519 1.430 1.00 0.00 O ATOM 325 CB PHE A 22 -1.112 7.203 -0.358 1.00 0.00 C ATOM 326 CG PHE A 22 -0.177 8.343 -0.774 1.00 0.00 C ATOM 327 CD1 PHE A 22 0.326 9.255 0.147 1.00 0.00 C ATOM 328 CD2 PHE A 22 0.196 8.487 -2.094 1.00 0.00 C ATOM 329 CE1 PHE A 22 1.166 10.279 -0.237 1.00 0.00 C ATOM 330 CE2 PHE A 22 1.041 9.511 -2.483 1.00 0.00 C ATOM 331 CZ PHE A 22 1.525 10.407 -1.556 1.00 0.00 C ATOM 0 H PHE A 22 -1.235 6.870 2.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.616 8.532 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.509 6.391 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.606 6.817 -1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.052 9.159 1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.176 7.792 -2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.540 10.978 0.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.323 9.608 -3.521 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.183 11.206 -1.865 1.00 0.00 H new ATOM 341 N LYS A 23 -4.450 6.851 0.178 1.00 0.00 N ATOM 342 CA LYS A 23 -5.520 5.886 0.187 1.00 0.00 C ATOM 343 C LYS A 23 -5.369 5.034 -1.004 1.00 0.00 C ATOM 344 O LYS A 23 -5.622 5.459 -2.152 1.00 0.00 O ATOM 345 CB LYS A 23 -6.930 6.498 0.266 1.00 0.00 C ATOM 346 CG LYS A 23 -8.039 5.455 0.054 1.00 0.00 C ATOM 347 CD LYS A 23 -9.425 5.992 0.359 1.00 0.00 C ATOM 348 CE LYS A 23 -10.517 5.044 -0.155 1.00 0.00 C ATOM 349 NZ LYS A 23 -10.346 3.644 0.294 1.00 0.00 N ATOM 0 H LYS A 23 -4.656 7.729 -0.299 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.435 5.301 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.063 6.972 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.025 7.282 -0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.010 5.106 -0.978 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.843 4.590 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.536 6.128 1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.546 6.973 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.489 5.408 0.179 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.525 5.069 -1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.126 3.063 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.441 3.274 -0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.351 3.610 1.333 1.00 0.00 H new ATOM 363 N VAL A 24 -4.901 3.881 -0.755 1.00 0.00 N ATOM 364 CA VAL A 24 -4.610 2.964 -1.812 1.00 0.00 C ATOM 365 C VAL A 24 -5.487 1.728 -1.702 1.00 0.00 C ATOM 366 O VAL A 24 -5.713 1.224 -0.623 1.00 0.00 O ATOM 367 CB VAL A 24 -3.095 2.571 -1.810 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.711 1.730 -2.995 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.192 3.791 -1.679 1.00 0.00 C ATOM 0 H VAL A 24 -4.703 3.530 0.182 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.828 3.457 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.944 1.952 -0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.650 1.488 -2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.294 0.809 -2.992 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.911 2.282 -3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.149 3.474 -1.682 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.368 4.466 -2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.412 4.308 -0.745 1.00 0.00 H new ATOM 379 N GLU A 25 -6.012 1.285 -2.800 1.00 0.00 N ATOM 380 CA GLU A 25 -6.753 0.064 -2.828 1.00 0.00 C ATOM 381 C GLU A 25 -5.930 -1.024 -3.463 1.00 0.00 C ATOM 382 O GLU A 25 -5.452 -0.886 -4.591 1.00 0.00 O ATOM 383 CB GLU A 25 -8.112 0.187 -3.524 1.00 0.00 C ATOM 384 CG GLU A 25 -9.289 0.428 -2.580 1.00 0.00 C ATOM 385 CD GLU A 25 -9.357 1.824 -1.955 1.00 0.00 C ATOM 386 OE1 GLU A 25 -8.534 2.171 -1.084 1.00 0.00 O ATOM 387 OE2 GLU A 25 -10.281 2.583 -2.287 1.00 0.00 O ATOM 0 H GLU A 25 -5.940 1.758 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.969 -0.193 -1.791 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.065 1.006 -4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.299 -0.725 -4.092 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.214 0.249 -3.128 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.246 -0.309 -1.778 1.00 0.00 H new ATOM 394 N LEU A 26 -5.722 -2.072 -2.718 1.00 0.00 N ATOM 395 CA LEU A 26 -4.991 -3.240 -3.187 1.00 0.00 C ATOM 396 C LEU A 26 -5.760 -3.975 -4.278 1.00 0.00 C ATOM 397 O LEU A 26 -6.970 -3.770 -4.454 1.00 0.00 O ATOM 398 CB LEU A 26 -4.742 -4.214 -2.032 1.00 0.00 C ATOM 399 CG LEU A 26 -3.777 -3.771 -0.943 1.00 0.00 C ATOM 400 CD1 LEU A 26 -3.738 -4.807 0.165 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.385 -3.578 -1.520 1.00 0.00 C ATOM 0 H LEU A 26 -6.054 -2.151 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.043 -2.885 -3.592 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.701 -4.434 -1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.370 -5.148 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.122 -2.822 -0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.045 -4.483 0.942 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.734 -4.921 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.407 -5.762 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.704 -3.261 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.034 -4.518 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.416 -2.816 -2.299 1.00 0.00 H new ATOM 413 N GLU A 27 -5.064 -4.871 -4.949 1.00 0.00 N ATOM 414 CA GLU A 27 -5.633 -5.738 -5.980 1.00 0.00 C ATOM 415 C GLU A 27 -6.711 -6.664 -5.392 1.00 0.00 C ATOM 416 O GLU A 27 -7.622 -7.116 -6.085 1.00 0.00 O ATOM 417 CB GLU A 27 -4.510 -6.543 -6.698 1.00 0.00 C ATOM 418 CG GLU A 27 -3.286 -6.935 -5.824 1.00 0.00 C ATOM 419 CD GLU A 27 -3.633 -7.670 -4.542 1.00 0.00 C ATOM 420 OE1 GLU A 27 -3.882 -6.980 -3.518 1.00 0.00 O ATOM 421 OE2 GLU A 27 -3.682 -8.902 -4.550 1.00 0.00 O ATOM 0 H GLU A 27 -4.068 -5.025 -4.795 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.121 -5.111 -6.726 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.948 -7.455 -7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.154 -5.955 -7.544 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.619 -7.561 -6.417 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.733 -6.031 -5.570 1.00 0.00 H new ATOM 428 N ASN A 28 -6.596 -6.884 -4.101 1.00 0.00 N ATOM 429 CA ASN A 28 -7.515 -7.680 -3.307 1.00 0.00 C ATOM 430 C ASN A 28 -8.848 -6.938 -3.077 1.00 0.00 C ATOM 431 O ASN A 28 -9.811 -7.511 -2.577 1.00 0.00 O ATOM 432 CB ASN A 28 -6.807 -8.002 -1.959 1.00 0.00 C ATOM 433 CG ASN A 28 -7.653 -8.738 -0.926 1.00 0.00 C ATOM 434 OD1 ASN A 28 -8.274 -8.121 -0.047 1.00 0.00 O ATOM 435 ND2 ASN A 28 -7.669 -10.046 -1.005 1.00 0.00 N ATOM 0 H ASN A 28 -5.829 -6.499 -3.550 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.766 -8.602 -3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.921 -8.601 -2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.462 -7.067 -1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.205 -10.591 -0.330 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.146 -10.519 -1.742 1.00 0.00 H new ATOM 442 N GLY A 29 -8.914 -5.670 -3.486 1.00 0.00 N ATOM 443 CA GLY A 29 -10.136 -4.905 -3.294 1.00 0.00 C ATOM 444 C GLY A 29 -10.202 -4.335 -1.902 1.00 0.00 C ATOM 445 O GLY A 29 -11.228 -3.840 -1.455 1.00 0.00 O ATOM 0 H GLY A 29 -8.153 -5.165 -3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.182 -4.097 -4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.001 -5.544 -3.471 1.00 0.00 H new ATOM 449 N HIS A 30 -9.100 -4.425 -1.219 1.00 0.00 N ATOM 450 CA HIS A 30 -9.001 -3.999 0.135 1.00 0.00 C ATOM 451 C HIS A 30 -8.489 -2.600 0.106 1.00 0.00 C ATOM 452 O HIS A 30 -7.563 -2.304 -0.644 1.00 0.00 O ATOM 453 CB HIS A 30 -7.968 -4.843 0.855 1.00 0.00 C ATOM 454 CG HIS A 30 -8.077 -4.881 2.362 1.00 0.00 C ATOM 455 ND1 HIS A 30 -7.819 -3.801 3.189 1.00 0.00 N ATOM 456 CD2 HIS A 30 -8.402 -5.902 3.189 1.00 0.00 C ATOM 457 CE1 HIS A 30 -7.975 -4.158 4.442 1.00 0.00 C ATOM 458 NE2 HIS A 30 -8.327 -5.427 4.477 1.00 0.00 N ATOM 0 H HIS A 30 -8.232 -4.804 -1.599 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.966 -4.083 0.636 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.037 -5.864 0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.977 -4.472 0.591 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.549 -2.870 2.872 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.671 -6.905 2.892 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.838 -3.518 5.301 1.00 0.00 H new ATOM 467 N GLU A 31 -9.002 -1.787 0.939 1.00 0.00 N ATOM 468 CA GLU A 31 -8.556 -0.449 0.998 1.00 0.00 C ATOM 469 C GLU A 31 -7.552 -0.388 2.084 1.00 0.00 C ATOM 470 O GLU A 31 -7.680 -1.092 3.106 1.00 0.00 O ATOM 471 CB GLU A 31 -9.700 0.542 1.241 1.00 0.00 C ATOM 472 CG GLU A 31 -10.394 0.477 2.584 1.00 0.00 C ATOM 473 CD GLU A 31 -11.386 1.604 2.720 1.00 0.00 C ATOM 474 OE1 GLU A 31 -10.945 2.793 2.701 1.00 0.00 O ATOM 475 OE2 GLU A 31 -12.582 1.337 2.806 1.00 0.00 O ATOM 0 H GLU A 31 -9.742 -2.025 1.600 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.124 -0.156 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.307 1.551 1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.450 0.390 0.465 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.905 -0.480 2.690 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.656 0.535 3.384 1.00 0.00 H new ATOM 482 N ILE A 32 -6.519 0.304 1.849 1.00 0.00 N ATOM 483 CA ILE A 32 -5.476 0.406 2.791 1.00 0.00 C ATOM 484 C ILE A 32 -5.053 1.833 2.918 1.00 0.00 C ATOM 485 O ILE A 32 -5.043 2.603 1.945 1.00 0.00 O ATOM 486 CB ILE A 32 -4.229 -0.465 2.406 1.00 0.00 C ATOM 487 CG1 ILE A 32 -3.737 -0.085 1.025 1.00 0.00 C ATOM 488 CG2 ILE A 32 -4.568 -1.941 2.447 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.406 -0.669 0.632 1.00 0.00 C ATOM 0 H ILE A 32 -6.364 0.826 0.987 1.00 0.00 H new ATOM 0 HA ILE A 32 -5.862 0.031 3.739 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.440 -0.274 3.133 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.482 -0.397 0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.670 1.001 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.688 -2.524 2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -4.888 -2.213 3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.372 -2.149 1.741 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.145 -0.336 -0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.641 -0.337 1.334 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.467 -1.757 0.649 1.00 0.00 H new ATOM 501 N LEU A 33 -4.740 2.205 4.092 1.00 0.00 N ATOM 502 CA LEU A 33 -4.186 3.476 4.301 1.00 0.00 C ATOM 503 C LEU A 33 -2.746 3.217 4.476 1.00 0.00 C ATOM 504 O LEU A 33 -2.338 2.478 5.388 1.00 0.00 O ATOM 505 CB LEU A 33 -4.776 4.086 5.564 1.00 0.00 C ATOM 506 CG LEU A 33 -6.300 4.212 5.575 1.00 0.00 C ATOM 507 CD1 LEU A 33 -6.787 4.706 6.923 1.00 0.00 C ATOM 508 CD2 LEU A 33 -6.775 5.142 4.468 1.00 0.00 C ATOM 0 H LEU A 33 -4.860 1.640 4.933 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.384 4.171 3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.471 3.480 6.418 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.344 5.077 5.706 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.721 3.222 5.396 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.874 4.789 6.909 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.486 4.002 7.699 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.351 5.683 7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.862 5.216 4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.340 6.131 4.612 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.463 4.746 3.501 1.00 0.00 H new ATOM 520 N ALA A 34 -1.975 3.810 3.676 1.00 0.00 N ATOM 521 CA ALA A 34 -0.571 3.572 3.715 1.00 0.00 C ATOM 522 C ALA A 34 0.144 4.868 3.858 1.00 0.00 C ATOM 523 O ALA A 34 -0.424 5.907 3.589 1.00 0.00 O ATOM 524 CB ALA A 34 -0.143 2.821 2.472 1.00 0.00 C ATOM 0 H ALA A 34 -2.279 4.478 2.968 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.317 2.952 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.932 2.642 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.669 1.867 2.424 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.383 3.413 1.589 1.00 0.00 H new ATOM 530 N HIS A 35 1.349 4.833 4.324 1.00 0.00 N ATOM 531 CA HIS A 35 2.087 6.054 4.498 1.00 0.00 C ATOM 532 C HIS A 35 3.275 6.015 3.580 1.00 0.00 C ATOM 533 O HIS A 35 3.892 4.969 3.411 1.00 0.00 O ATOM 534 CB HIS A 35 2.560 6.200 5.952 1.00 0.00 C ATOM 535 CG HIS A 35 2.962 7.604 6.345 1.00 0.00 C ATOM 536 ND1 HIS A 35 4.190 8.170 6.077 1.00 0.00 N ATOM 537 CD2 HIS A 35 2.268 8.546 7.010 1.00 0.00 C ATOM 538 CE1 HIS A 35 4.224 9.390 6.570 1.00 0.00 C ATOM 539 NE2 HIS A 35 3.065 9.641 7.140 1.00 0.00 N ATOM 0 H HIS A 35 1.846 3.983 4.591 1.00 0.00 H new ATOM 0 HA HIS A 35 1.448 6.906 4.264 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.762 5.865 6.615 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.408 5.535 6.113 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.953 7.715 5.575 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.256 8.450 7.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.061 10.070 6.516 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.807 10.512 7.603 1.00 0.00 H new ATOM 548 N VAL A 36 3.599 7.116 2.992 1.00 0.00 N ATOM 549 CA VAL A 36 4.758 7.165 2.140 1.00 0.00 C ATOM 550 C VAL A 36 6.013 7.372 2.952 1.00 0.00 C ATOM 551 O VAL A 36 5.981 7.969 4.044 1.00 0.00 O ATOM 552 CB VAL A 36 4.669 8.231 1.023 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.605 7.860 0.017 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.407 9.622 1.595 1.00 0.00 C ATOM 0 H VAL A 36 3.087 7.994 3.079 1.00 0.00 H new ATOM 0 HA VAL A 36 4.796 6.196 1.642 1.00 0.00 H new ATOM 0 HB VAL A 36 5.633 8.259 0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.558 8.622 -0.761 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.849 6.898 -0.433 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.639 7.792 0.517 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.351 10.345 0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.465 9.618 2.143 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.218 9.897 2.269 1.00 0.00 H new ATOM 564 N SER A 37 7.075 6.793 2.485 1.00 0.00 N ATOM 565 CA SER A 37 8.373 6.954 3.074 1.00 0.00 C ATOM 566 C SER A 37 8.831 8.404 2.923 1.00 0.00 C ATOM 567 O SER A 37 8.271 9.169 2.101 1.00 0.00 O ATOM 568 CB SER A 37 9.375 6.026 2.394 1.00 0.00 C ATOM 569 OG SER A 37 9.459 6.318 1.013 1.00 0.00 O ATOM 0 H SER A 37 7.067 6.183 1.668 1.00 0.00 H new ATOM 0 HA SER A 37 8.316 6.701 4.133 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.356 6.138 2.856 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.073 4.988 2.535 1.00 0.00 H new ATOM 0 HG SER A 37 8.795 5.787 0.525 1.00 0.00 H new ATOM 575 N GLY A 38 9.818 8.792 3.720 1.00 0.00 N ATOM 576 CA GLY A 38 10.412 10.115 3.612 1.00 0.00 C ATOM 577 C GLY A 38 10.920 10.420 2.198 1.00 0.00 C ATOM 578 O GLY A 38 11.085 11.572 1.847 1.00 0.00 O ATOM 0 H GLY A 38 10.224 8.206 4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.675 10.865 3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.240 10.196 4.317 1.00 0.00 H new ATOM 582 N LYS A 39 11.086 9.367 1.385 1.00 0.00 N ATOM 583 CA LYS A 39 11.554 9.466 0.013 1.00 0.00 C ATOM 584 C LYS A 39 10.551 10.279 -0.819 1.00 0.00 C ATOM 585 O LYS A 39 10.916 11.165 -1.571 1.00 0.00 O ATOM 586 CB LYS A 39 11.672 8.029 -0.509 1.00 0.00 C ATOM 587 CG LYS A 39 12.078 7.835 -1.955 1.00 0.00 C ATOM 588 CD LYS A 39 12.088 6.343 -2.258 1.00 0.00 C ATOM 589 CE LYS A 39 12.417 6.033 -3.701 1.00 0.00 C ATOM 590 NZ LYS A 39 12.392 4.564 -3.943 1.00 0.00 N ATOM 0 H LYS A 39 10.893 8.409 1.677 1.00 0.00 H new ATOM 0 HA LYS A 39 12.515 9.975 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.395 7.504 0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.709 7.539 -0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.382 8.351 -2.616 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.064 8.264 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.816 5.852 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.112 5.923 -2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.700 6.527 -4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.401 6.431 -3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.486 4.378 -4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.181 4.115 -3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.492 4.171 -3.601 1.00 0.00 H new ATOM 604 N ILE A 40 9.287 9.994 -0.628 1.00 0.00 N ATOM 605 CA ILE A 40 8.242 10.689 -1.346 1.00 0.00 C ATOM 606 C ILE A 40 7.781 11.919 -0.582 1.00 0.00 C ATOM 607 O ILE A 40 7.448 12.939 -1.182 1.00 0.00 O ATOM 608 CB ILE A 40 7.064 9.730 -1.698 1.00 0.00 C ATOM 609 CG1 ILE A 40 7.505 8.794 -2.831 1.00 0.00 C ATOM 610 CG2 ILE A 40 5.779 10.482 -2.068 1.00 0.00 C ATOM 611 CD1 ILE A 40 6.487 7.754 -3.221 1.00 0.00 C ATOM 0 H ILE A 40 8.953 9.282 0.022 1.00 0.00 H new ATOM 0 HA ILE A 40 8.653 11.039 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 40 6.822 9.146 -0.810 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.744 9.395 -3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.423 8.289 -2.530 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.993 9.765 -2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.465 11.102 -1.228 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.965 11.115 -2.936 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.886 7.139 -4.028 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.263 7.123 -2.361 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.574 8.246 -3.557 1.00 0.00 H new ATOM 623 N ARG A 41 7.817 11.838 0.741 1.00 0.00 N ATOM 624 CA ARG A 41 7.404 12.949 1.589 1.00 0.00 C ATOM 625 C ARG A 41 8.310 14.156 1.334 1.00 0.00 C ATOM 626 O ARG A 41 7.822 15.284 1.197 1.00 0.00 O ATOM 627 CB ARG A 41 7.456 12.516 3.092 1.00 0.00 C ATOM 628 CG ARG A 41 6.805 13.470 4.154 1.00 0.00 C ATOM 629 CD ARG A 41 7.759 14.534 4.776 1.00 0.00 C ATOM 630 NE ARG A 41 8.141 15.611 3.856 1.00 0.00 N ATOM 631 CZ ARG A 41 9.157 16.478 4.018 1.00 0.00 C ATOM 632 NH1 ARG A 41 9.889 16.470 5.138 1.00 0.00 N ATOM 633 NH2 ARG A 41 9.434 17.351 3.045 1.00 0.00 N ATOM 0 H ARG A 41 8.129 11.012 1.252 1.00 0.00 H new ATOM 0 HA ARG A 41 6.379 13.232 1.350 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.973 11.543 3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.502 12.377 3.364 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.968 13.988 3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.394 12.861 4.959 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.276 14.972 5.650 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.662 14.035 5.128 1.00 0.00 H new ATOM 0 HE ARG A 41 7.581 15.713 3.010 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.679 15.802 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.657 17.132 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.877 17.356 2.190 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.202 18.013 3.157 1.00 0.00 H new ATOM 647 N MET A 42 9.619 13.922 1.267 1.00 0.00 N ATOM 648 CA MET A 42 10.587 15.012 1.145 1.00 0.00 C ATOM 649 C MET A 42 10.601 15.613 -0.247 1.00 0.00 C ATOM 650 O MET A 42 10.585 16.829 -0.391 1.00 0.00 O ATOM 651 CB MET A 42 11.996 14.564 1.552 1.00 0.00 C ATOM 652 CG MET A 42 13.030 15.689 1.566 1.00 0.00 C ATOM 653 SD MET A 42 12.638 16.990 2.768 1.00 0.00 S ATOM 654 CE MET A 42 14.005 18.117 2.485 1.00 0.00 C ATOM 0 H MET A 42 10.034 12.991 1.295 1.00 0.00 H new ATOM 0 HA MET A 42 10.264 15.790 1.836 1.00 0.00 H new ATOM 0 HB2 MET A 42 11.950 14.115 2.544 1.00 0.00 H new ATOM 0 HB3 MET A 42 12.331 13.786 0.865 1.00 0.00 H new ATOM 0 HG2 MET A 42 14.011 15.272 1.796 1.00 0.00 H new ATOM 0 HG3 MET A 42 13.096 16.128 0.571 1.00 0.00 H new ATOM 0 HE1 MET A 42 13.912 18.976 3.150 1.00 0.00 H new ATOM 0 HE2 MET A 42 14.946 17.604 2.684 1.00 0.00 H new ATOM 0 HE3 MET A 42 13.988 18.456 1.449 1.00 0.00 H new ATOM 664 N ASN A 43 10.601 14.766 -1.261 1.00 0.00 N ATOM 665 CA ASN A 43 10.643 15.241 -2.649 1.00 0.00 C ATOM 666 C ASN A 43 9.292 15.735 -3.123 1.00 0.00 C ATOM 667 O ASN A 43 9.194 16.365 -4.172 1.00 0.00 O ATOM 668 CB ASN A 43 11.189 14.168 -3.603 1.00 0.00 C ATOM 669 CG ASN A 43 12.677 13.919 -3.428 1.00 0.00 C ATOM 670 OD1 ASN A 43 13.093 13.096 -2.632 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.488 14.622 -4.185 1.00 0.00 N ATOM 0 H ASN A 43 10.573 13.751 -1.160 1.00 0.00 H new ATOM 0 HA ASN A 43 11.330 16.087 -2.663 1.00 0.00 H new ATOM 0 HB2 ASN A 43 10.649 13.236 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 43 10.996 14.472 -4.632 1.00 0.00 H new ATOM 0 HD21 ASN A 43 14.497 14.486 -4.116 1.00 0.00 H new ATOM 0 HD22 ASN A 43 13.109 15.304 -4.842 1.00 0.00 H new ATOM 761 N LEU A 48 0.043 9.730 -8.452 1.00 0.00 N ATOM 762 CA LEU A 48 -1.163 10.075 -9.139 1.00 0.00 C ATOM 763 C LEU A 48 -2.243 9.054 -8.968 1.00 0.00 C ATOM 764 O LEU A 48 -1.966 7.863 -8.927 1.00 0.00 O ATOM 765 CB LEU A 48 -0.939 10.404 -10.619 1.00 0.00 C ATOM 766 CG LEU A 48 -0.384 11.800 -10.903 1.00 0.00 C ATOM 767 CD1 LEU A 48 1.075 11.949 -10.474 1.00 0.00 C ATOM 768 CD2 LEU A 48 -0.575 12.184 -12.359 1.00 0.00 C ATOM 0 HA LEU A 48 -1.509 10.991 -8.660 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.254 9.667 -11.038 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.887 10.294 -11.146 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.960 12.496 -10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.419 12.959 -10.698 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.160 11.766 -9.403 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.689 11.228 -11.015 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.170 13.182 -12.528 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.055 11.468 -12.995 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.638 12.178 -12.600 1.00 0.00 H new ATOM 780 N PRO A 49 -3.480 9.518 -8.769 1.00 0.00 N ATOM 781 CA PRO A 49 -4.644 8.643 -8.677 1.00 0.00 C ATOM 782 C PRO A 49 -4.711 7.709 -9.883 1.00 0.00 C ATOM 783 O PRO A 49 -4.684 8.155 -11.035 1.00 0.00 O ATOM 784 CB PRO A 49 -5.804 9.635 -8.711 1.00 0.00 C ATOM 785 CG PRO A 49 -5.238 10.861 -8.099 1.00 0.00 C ATOM 786 CD PRO A 49 -3.850 10.939 -8.604 1.00 0.00 C ATOM 0 HA PRO A 49 -4.638 8.001 -7.796 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.145 9.817 -9.730 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.662 9.267 -8.149 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.811 11.744 -8.383 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.259 10.804 -7.011 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.793 11.484 -9.546 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.192 11.449 -7.901 1.00 0.00 H new ATOM 794 N GLY A 50 -4.775 6.436 -9.609 1.00 0.00 N ATOM 795 CA GLY A 50 -4.792 5.455 -10.654 1.00 0.00 C ATOM 796 C GLY A 50 -3.450 4.763 -10.801 1.00 0.00 C ATOM 797 O GLY A 50 -3.357 3.721 -11.447 1.00 0.00 O ATOM 0 H GLY A 50 -4.816 6.053 -8.664 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.562 4.713 -10.443 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.059 5.933 -11.596 1.00 0.00 H new ATOM 801 N ASP A 51 -2.418 5.326 -10.187 1.00 0.00 N ATOM 802 CA ASP A 51 -1.078 4.760 -10.286 1.00 0.00 C ATOM 803 C ASP A 51 -0.923 3.675 -9.251 1.00 0.00 C ATOM 804 O ASP A 51 -1.677 3.623 -8.249 1.00 0.00 O ATOM 805 CB ASP A 51 0.022 5.816 -10.103 1.00 0.00 C ATOM 806 CG ASP A 51 1.397 5.381 -10.600 1.00 0.00 C ATOM 807 OD1 ASP A 51 1.488 4.379 -11.326 1.00 0.00 O ATOM 808 OD2 ASP A 51 2.406 6.078 -10.301 1.00 0.00 O ATOM 0 H ASP A 51 -2.481 6.170 -9.618 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.963 4.351 -11.290 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.271 6.724 -10.629 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.094 6.069 -9.045 1.00 0.00 H new ATOM 813 N LYS A 52 0.013 2.829 -9.474 1.00 0.00 N ATOM 814 CA LYS A 52 0.263 1.727 -8.585 1.00 0.00 C ATOM 815 C LYS A 52 1.350 2.100 -7.629 1.00 0.00 C ATOM 816 O LYS A 52 2.279 2.844 -7.972 1.00 0.00 O ATOM 817 CB LYS A 52 0.785 0.495 -9.285 1.00 0.00 C ATOM 818 CG LYS A 52 -0.066 -0.226 -10.291 1.00 0.00 C ATOM 819 CD LYS A 52 0.787 -1.383 -10.772 1.00 0.00 C ATOM 820 CE LYS A 52 0.151 -2.285 -11.794 1.00 0.00 C ATOM 821 NZ LYS A 52 1.139 -3.317 -12.205 1.00 0.00 N ATOM 0 H LYS A 52 0.638 2.871 -10.279 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.696 1.513 -8.113 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.709 0.778 -9.789 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.051 -0.226 -8.512 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.994 -0.580 -9.841 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.342 0.430 -11.116 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.708 -0.980 -11.194 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.069 -1.986 -9.909 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.738 -2.759 -11.378 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.172 -1.706 -12.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.782 -3.827 -13.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.042 -2.858 -12.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.285 -3.988 -11.424 1.00 0.00 H new ATOM 835 N VAL A 53 1.280 1.568 -6.465 1.00 0.00 N ATOM 836 CA VAL A 53 2.332 1.740 -5.522 1.00 0.00 C ATOM 837 C VAL A 53 2.841 0.392 -5.110 1.00 0.00 C ATOM 838 O VAL A 53 2.150 -0.623 -5.284 1.00 0.00 O ATOM 839 CB VAL A 53 1.905 2.525 -4.256 1.00 0.00 C ATOM 840 CG1 VAL A 53 1.301 3.862 -4.631 1.00 0.00 C ATOM 841 CG2 VAL A 53 0.940 1.725 -3.387 1.00 0.00 C ATOM 0 H VAL A 53 0.497 1.003 -6.136 1.00 0.00 H new ATOM 0 HA VAL A 53 3.106 2.329 -6.014 1.00 0.00 H new ATOM 0 HB VAL A 53 2.805 2.701 -3.667 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.009 4.396 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.035 4.452 -5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.424 3.702 -5.258 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.667 2.313 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.043 1.490 -3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.419 0.800 -3.068 1.00 0.00 H new ATOM 851 N THR A 54 4.034 0.367 -4.628 1.00 0.00 N ATOM 852 CA THR A 54 4.564 -0.802 -4.045 1.00 0.00 C ATOM 853 C THR A 54 4.452 -0.588 -2.557 1.00 0.00 C ATOM 854 O THR A 54 5.062 0.350 -2.011 1.00 0.00 O ATOM 855 CB THR A 54 6.031 -0.971 -4.434 1.00 0.00 C ATOM 856 OG1 THR A 54 6.147 -0.824 -5.862 1.00 0.00 O ATOM 857 CG2 THR A 54 6.548 -2.346 -4.026 1.00 0.00 C ATOM 0 H THR A 54 4.669 1.165 -4.630 1.00 0.00 H new ATOM 0 HA THR A 54 4.034 -1.695 -4.376 1.00 0.00 H new ATOM 0 HB THR A 54 6.624 -0.215 -3.919 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.085 -0.928 -6.126 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.595 -2.441 -4.314 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.457 -2.463 -2.946 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.963 -3.118 -4.526 1.00 0.00 H new ATOM 865 N VAL A 55 3.649 -1.385 -1.927 1.00 0.00 N ATOM 866 CA VAL A 55 3.400 -1.232 -0.532 1.00 0.00 C ATOM 867 C VAL A 55 3.910 -2.430 0.226 1.00 0.00 C ATOM 868 O VAL A 55 3.572 -3.570 -0.104 1.00 0.00 O ATOM 869 CB VAL A 55 1.870 -0.970 -0.239 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.967 -2.115 -0.698 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.639 -0.673 1.226 1.00 0.00 C ATOM 0 H VAL A 55 3.149 -2.158 -2.365 1.00 0.00 H new ATOM 0 HA VAL A 55 3.943 -0.353 -0.186 1.00 0.00 H new ATOM 0 HB VAL A 55 1.596 -0.094 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.071 -1.874 -0.469 1.00 0.00 H new ATOM 0 HG12 VAL A 55 1.077 -2.257 -1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.250 -3.031 -0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.577 -0.497 1.399 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.968 -1.522 1.826 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.205 0.214 1.511 1.00 0.00 H new ATOM 881 N GLU A 56 4.758 -2.207 1.191 1.00 0.00 N ATOM 882 CA GLU A 56 5.181 -3.302 1.991 1.00 0.00 C ATOM 883 C GLU A 56 4.342 -3.328 3.240 1.00 0.00 C ATOM 884 O GLU A 56 4.090 -2.282 3.863 1.00 0.00 O ATOM 885 CB GLU A 56 6.699 -3.357 2.291 1.00 0.00 C ATOM 886 CG GLU A 56 7.278 -2.235 3.122 1.00 0.00 C ATOM 887 CD GLU A 56 7.707 -1.058 2.316 1.00 0.00 C ATOM 888 OE1 GLU A 56 8.803 -1.102 1.748 1.00 0.00 O ATOM 889 OE2 GLU A 56 7.033 -0.048 2.323 1.00 0.00 O ATOM 0 H GLU A 56 5.156 -1.299 1.432 1.00 0.00 H new ATOM 0 HA GLU A 56 5.023 -4.210 1.409 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.909 -4.298 2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.231 -3.383 1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.535 -1.914 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.133 -2.613 3.682 1.00 0.00 H new ATOM 896 N MET A 57 3.850 -4.482 3.564 1.00 0.00 N ATOM 897 CA MET A 57 2.968 -4.639 4.683 1.00 0.00 C ATOM 898 C MET A 57 3.134 -5.966 5.362 1.00 0.00 C ATOM 899 O MET A 57 3.590 -6.949 4.761 1.00 0.00 O ATOM 900 CB MET A 57 1.518 -4.435 4.273 1.00 0.00 C ATOM 901 CG MET A 57 1.091 -5.197 3.046 1.00 0.00 C ATOM 902 SD MET A 57 -0.669 -5.025 2.717 1.00 0.00 S ATOM 903 CE MET A 57 -0.801 -3.263 2.514 1.00 0.00 C ATOM 0 H MET A 57 4.048 -5.346 3.060 1.00 0.00 H new ATOM 0 HA MET A 57 3.242 -3.867 5.402 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.876 -4.726 5.105 1.00 0.00 H new ATOM 0 HB3 MET A 57 1.351 -3.372 4.099 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.656 -4.841 2.185 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.334 -6.252 3.173 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.486 -3.041 1.696 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.179 -2.818 3.435 1.00 0.00 H new ATOM 0 HE3 MET A 57 0.181 -2.848 2.287 1.00 0.00 H new ATOM 913 N SER A 58 2.796 -5.973 6.606 1.00 0.00 N ATOM 914 CA SER A 58 2.854 -7.100 7.447 1.00 0.00 C ATOM 915 C SER A 58 1.693 -8.075 7.139 1.00 0.00 C ATOM 916 O SER A 58 0.588 -7.643 6.777 1.00 0.00 O ATOM 917 CB SER A 58 2.786 -6.538 8.847 1.00 0.00 C ATOM 918 OG SER A 58 1.991 -5.358 8.824 1.00 0.00 O ATOM 0 H SER A 58 2.453 -5.139 7.083 1.00 0.00 H new ATOM 0 HA SER A 58 3.761 -7.688 7.306 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.355 -7.271 9.529 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.788 -6.312 9.213 1.00 0.00 H new ATOM 0 HG SER A 58 1.540 -5.251 9.687 1.00 0.00 H new ATOM 924 N PRO A 59 1.924 -9.407 7.292 1.00 0.00 N ATOM 925 CA PRO A 59 0.916 -10.427 6.968 1.00 0.00 C ATOM 926 C PRO A 59 -0.240 -10.449 7.960 1.00 0.00 C ATOM 927 O PRO A 59 -1.260 -11.072 7.720 1.00 0.00 O ATOM 928 CB PRO A 59 1.674 -11.764 7.017 1.00 0.00 C ATOM 929 CG PRO A 59 3.056 -11.480 7.526 1.00 0.00 C ATOM 930 CD PRO A 59 3.183 -10.002 7.793 1.00 0.00 C ATOM 0 HA PRO A 59 0.465 -10.223 5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.163 -12.471 7.670 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.716 -12.218 6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.245 -12.046 8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.800 -11.796 6.795 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.316 -9.804 8.857 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.048 -9.582 7.280 1.00 0.00 H new ATOM 938 N TYR A 60 -0.054 -9.780 9.070 1.00 0.00 N ATOM 939 CA TYR A 60 -1.056 -9.727 10.109 1.00 0.00 C ATOM 940 C TYR A 60 -2.018 -8.565 9.858 1.00 0.00 C ATOM 941 O TYR A 60 -3.128 -8.536 10.382 1.00 0.00 O ATOM 942 CB TYR A 60 -0.355 -9.580 11.478 1.00 0.00 C ATOM 943 CG TYR A 60 -1.283 -9.497 12.675 1.00 0.00 C ATOM 944 CD1 TYR A 60 -1.890 -10.634 13.189 1.00 0.00 C ATOM 945 CD2 TYR A 60 -1.545 -8.276 13.290 1.00 0.00 C ATOM 946 CE1 TYR A 60 -2.735 -10.558 14.279 1.00 0.00 C ATOM 947 CE2 TYR A 60 -2.387 -8.193 14.377 1.00 0.00 C ATOM 948 CZ TYR A 60 -2.980 -9.335 14.867 1.00 0.00 C ATOM 949 OH TYR A 60 -3.824 -9.253 15.953 1.00 0.00 O ATOM 0 H TYR A 60 0.796 -9.256 9.281 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.639 -10.648 10.106 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.316 -10.428 11.617 1.00 0.00 H new ATOM 0 HB3 TYR A 60 0.264 -8.683 11.456 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.699 -11.593 12.730 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.080 -7.379 12.909 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.201 -11.451 14.668 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.581 -7.238 14.842 1.00 0.00 H new ATOM 0 HH TYR A 60 -3.888 -8.321 16.248 1.00 0.00 H new ATOM 959 N ASP A 61 -1.606 -7.648 9.009 1.00 0.00 N ATOM 960 CA ASP A 61 -2.387 -6.456 8.769 1.00 0.00 C ATOM 961 C ASP A 61 -3.082 -6.512 7.440 1.00 0.00 C ATOM 962 O ASP A 61 -4.286 -6.771 7.356 1.00 0.00 O ATOM 963 CB ASP A 61 -1.517 -5.186 8.814 1.00 0.00 C ATOM 964 CG ASP A 61 -0.920 -4.897 10.164 1.00 0.00 C ATOM 965 OD1 ASP A 61 0.075 -5.577 10.534 1.00 0.00 O ATOM 966 OD2 ASP A 61 -1.391 -3.967 10.826 1.00 0.00 O ATOM 0 H ASP A 61 -0.738 -7.705 8.476 1.00 0.00 H new ATOM 0 HA ASP A 61 -3.129 -6.413 9.566 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.712 -5.285 8.086 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -2.122 -4.333 8.506 1.00 0.00 H new ATOM 971 N LEU A 62 -2.305 -6.234 6.377 1.00 0.00 N ATOM 972 CA LEU A 62 -2.806 -6.116 4.995 1.00 0.00 C ATOM 973 C LEU A 62 -3.880 -4.983 4.931 1.00 0.00 C ATOM 974 O LEU A 62 -4.664 -4.858 3.998 1.00 0.00 O ATOM 975 CB LEU A 62 -3.295 -7.514 4.478 1.00 0.00 C ATOM 976 CG LEU A 62 -3.568 -7.685 2.959 1.00 0.00 C ATOM 977 CD1 LEU A 62 -3.180 -9.092 2.534 1.00 0.00 C ATOM 978 CD2 LEU A 62 -5.044 -7.487 2.637 1.00 0.00 C ATOM 0 H LEU A 62 -1.299 -6.083 6.455 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.011 -5.819 4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.549 -8.254 4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.213 -7.762 5.010 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.981 -6.936 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.370 -9.216 1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.121 -9.254 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.770 -9.817 3.094 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.203 -7.613 1.566 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.637 -8.222 3.181 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.350 -6.484 2.933 1.00 0.00 H new ATOM 990 N THR A 63 -3.863 -4.135 5.940 1.00 0.00 N ATOM 991 CA THR A 63 -4.761 -3.026 6.024 1.00 0.00 C ATOM 992 C THR A 63 -3.960 -1.735 6.252 1.00 0.00 C ATOM 993 O THR A 63 -4.510 -0.624 6.280 1.00 0.00 O ATOM 994 CB THR A 63 -5.807 -3.244 7.163 1.00 0.00 C ATOM 995 OG1 THR A 63 -6.833 -2.248 7.083 1.00 0.00 O ATOM 996 CG2 THR A 63 -5.155 -3.204 8.548 1.00 0.00 C ATOM 0 H THR A 63 -3.216 -4.206 6.725 1.00 0.00 H new ATOM 0 HA THR A 63 -5.310 -2.940 5.086 1.00 0.00 H new ATOM 0 HB THR A 63 -6.243 -4.234 7.026 1.00 0.00 H new ATOM 0 HG1 THR A 63 -6.443 -1.399 6.787 1.00 0.00 H new ATOM 0 HG21 THR A 63 -5.916 -3.360 9.313 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.403 -3.990 8.619 1.00 0.00 H new ATOM 0 HG23 THR A 63 -4.681 -2.234 8.699 1.00 0.00 H new ATOM 1004 N ARG A 64 -2.662 -1.895 6.369 1.00 0.00 N ATOM 1005 CA ARG A 64 -1.752 -0.821 6.644 1.00 0.00 C ATOM 1006 C ARG A 64 -0.456 -1.180 5.954 1.00 0.00 C ATOM 1007 O ARG A 64 -0.162 -2.355 5.825 1.00 0.00 O ATOM 1008 CB ARG A 64 -1.538 -0.719 8.171 1.00 0.00 C ATOM 1009 CG ARG A 64 -0.667 0.445 8.633 1.00 0.00 C ATOM 1010 CD ARG A 64 -1.288 1.778 8.254 1.00 0.00 C ATOM 1011 NE ARG A 64 -0.501 2.925 8.732 1.00 0.00 N ATOM 1012 CZ ARG A 64 -0.605 4.179 8.255 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -1.352 4.428 7.180 1.00 0.00 N ATOM 1014 NH2 ARG A 64 0.067 5.176 8.833 1.00 0.00 N ATOM 0 H ARG A 64 -2.204 -2.801 6.272 1.00 0.00 H new ATOM 0 HA ARG A 64 -2.129 0.138 6.290 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -2.512 -0.635 8.653 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.088 -1.648 8.521 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.534 0.397 9.714 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.324 0.362 8.186 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -1.384 1.835 7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -2.295 1.836 8.667 1.00 0.00 H new ATOM 0 HE ARG A 64 0.173 2.758 9.479 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -1.847 3.667 6.716 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.428 5.380 6.821 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.663 4.989 9.640 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.015 6.125 8.468 1.00 0.00 H new ATOM 1028 N GLY A 65 0.278 -0.203 5.477 1.00 0.00 N ATOM 1029 CA GLY A 65 1.525 -0.482 4.809 1.00 0.00 C ATOM 1030 C GLY A 65 2.302 0.787 4.571 1.00 0.00 C ATOM 1031 O GLY A 65 1.891 1.872 5.051 1.00 0.00 O ATOM 0 H GLY A 65 0.035 0.786 5.539 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.119 -1.170 5.411 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.330 -0.978 3.858 1.00 0.00 H new ATOM 1035 N ARG A 66 3.384 0.688 3.840 1.00 0.00 N ATOM 1036 CA ARG A 66 4.200 1.832 3.509 1.00 0.00 C ATOM 1037 C ARG A 66 4.531 1.822 2.016 1.00 0.00 C ATOM 1038 O ARG A 66 4.515 0.782 1.389 1.00 0.00 O ATOM 1039 CB ARG A 66 5.504 1.821 4.310 1.00 0.00 C ATOM 1040 CG ARG A 66 6.421 2.970 3.938 1.00 0.00 C ATOM 1041 CD ARG A 66 7.807 2.802 4.457 1.00 0.00 C ATOM 1042 NE ARG A 66 8.432 1.545 4.011 1.00 0.00 N ATOM 1043 CZ ARG A 66 9.601 1.038 4.451 1.00 0.00 C ATOM 1044 NH1 ARG A 66 10.222 1.588 5.506 1.00 0.00 N ATOM 1045 NH2 ARG A 66 10.131 -0.032 3.853 1.00 0.00 N ATOM 0 H ARG A 66 3.726 -0.192 3.455 1.00 0.00 H new ATOM 0 HA ARG A 66 3.638 2.732 3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.274 1.873 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.022 0.877 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.455 3.064 2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.004 3.900 4.325 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.418 3.643 4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.788 2.827 5.547 1.00 0.00 H new ATOM 0 HE ARG A 66 7.933 1.007 3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.810 2.393 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.106 1.201 5.836 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.651 -0.465 3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.016 -0.416 4.185 1.00 0.00 H new ATOM 1059 N ILE A 67 4.736 2.997 1.454 1.00 0.00 N ATOM 1060 CA ILE A 67 5.180 3.129 0.087 1.00 0.00 C ATOM 1061 C ILE A 67 6.679 3.364 0.004 1.00 0.00 C ATOM 1062 O ILE A 67 7.220 4.345 0.593 1.00 0.00 O ATOM 1063 CB ILE A 67 4.454 4.263 -0.687 1.00 0.00 C ATOM 1064 CG1 ILE A 67 3.019 3.898 -0.989 1.00 0.00 C ATOM 1065 CG2 ILE A 67 5.191 4.632 -1.956 1.00 0.00 C ATOM 1066 CD1 ILE A 67 2.109 3.961 0.202 1.00 0.00 C ATOM 0 H ILE A 67 4.598 3.886 1.935 1.00 0.00 H new ATOM 0 HA ILE A 67 4.927 2.179 -0.385 1.00 0.00 H new ATOM 0 HB ILE A 67 4.448 5.138 -0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.639 4.569 -1.760 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.991 2.890 -1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.653 5.428 -2.471 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.195 4.974 -1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.256 3.759 -2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 67 1.098 3.685 -0.098 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.462 3.269 0.967 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.105 4.974 0.604 1.00 0.00 H new ATOM 1078 N THR A 68 7.340 2.504 -0.703 1.00 0.00 N ATOM 1079 CA THR A 68 8.730 2.695 -1.010 1.00 0.00 C ATOM 1080 C THR A 68 8.962 2.923 -2.508 1.00 0.00 C ATOM 1081 O THR A 68 9.974 3.568 -2.922 1.00 0.00 O ATOM 1082 CB THR A 68 9.557 1.511 -0.519 1.00 0.00 C ATOM 1083 OG1 THR A 68 8.852 0.286 -0.785 1.00 0.00 O ATOM 1084 CG2 THR A 68 9.817 1.650 0.948 1.00 0.00 C ATOM 0 H THR A 68 6.936 1.649 -1.086 1.00 0.00 H new ATOM 0 HA THR A 68 9.055 3.595 -0.487 1.00 0.00 H new ATOM 0 HB THR A 68 10.511 1.492 -1.045 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.782 -0.237 0.041 1.00 0.00 H new ATOM 0 HG21 THR A 68 10.408 0.802 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 68 10.364 2.574 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.869 1.675 1.485 1.00 0.00 H new ATOM 1092 N TYR A 69 8.036 2.444 -3.329 1.00 0.00 N ATOM 1093 CA TYR A 69 8.126 2.549 -4.725 1.00 0.00 C ATOM 1094 C TYR A 69 6.769 2.762 -5.359 1.00 0.00 C ATOM 1095 O TYR A 69 5.734 2.661 -4.700 1.00 0.00 O ATOM 1096 CB TYR A 69 8.703 1.275 -5.262 1.00 0.00 C ATOM 1097 CG TYR A 69 10.199 1.167 -5.156 1.00 0.00 C ATOM 1098 CD1 TYR A 69 11.018 1.833 -6.052 1.00 0.00 C ATOM 1099 CD2 TYR A 69 10.797 0.420 -4.146 1.00 0.00 C ATOM 1100 CE1 TYR A 69 12.386 1.768 -5.946 1.00 0.00 C ATOM 1101 CE2 TYR A 69 12.169 0.345 -4.039 1.00 0.00 C ATOM 1102 CZ TYR A 69 12.958 1.023 -4.940 1.00 0.00 C ATOM 1103 OH TYR A 69 14.317 0.984 -4.825 1.00 0.00 O ATOM 0 H TYR A 69 7.195 1.966 -3.006 1.00 0.00 H new ATOM 0 HA TYR A 69 8.756 3.406 -4.963 1.00 0.00 H new ATOM 0 HB2 TYR A 69 8.254 0.436 -4.730 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.419 1.177 -6.310 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.574 2.413 -6.847 1.00 0.00 H new ATOM 0 HD2 TYR A 69 10.178 -0.108 -3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 69 13.010 2.299 -6.649 1.00 0.00 H new ATOM 0 HE2 TYR A 69 12.622 -0.242 -3.254 1.00 0.00 H new ATOM 0 HH TYR A 69 14.565 0.416 -4.065 1.00 0.00 H new ATOM 1113 N ARG A 70 6.801 3.037 -6.636 1.00 0.00 N ATOM 1114 CA ARG A 70 5.632 3.178 -7.455 1.00 0.00 C ATOM 1115 C ARG A 70 5.751 2.105 -8.502 1.00 0.00 C ATOM 1116 O ARG A 70 6.812 1.957 -9.111 1.00 0.00 O ATOM 1117 CB ARG A 70 5.577 4.572 -8.100 1.00 0.00 C ATOM 1118 CG ARG A 70 5.478 5.705 -7.088 1.00 0.00 C ATOM 1119 CD ARG A 70 5.527 7.079 -7.746 1.00 0.00 C ATOM 1120 NE ARG A 70 4.399 7.328 -8.659 1.00 0.00 N ATOM 1121 CZ ARG A 70 3.939 8.535 -9.008 1.00 0.00 C ATOM 1122 NH1 ARG A 70 4.415 9.643 -8.419 1.00 0.00 N ATOM 1123 NH2 ARG A 70 2.972 8.621 -9.908 1.00 0.00 N ATOM 0 H ARG A 70 7.672 3.173 -7.149 1.00 0.00 H new ATOM 0 HA ARG A 70 4.716 3.076 -6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 70 6.469 4.717 -8.710 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.720 4.619 -8.772 1.00 0.00 H new ATOM 0 HG2 ARG A 70 4.549 5.607 -6.527 1.00 0.00 H new ATOM 0 HG3 ARG A 70 6.294 5.620 -6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 70 5.534 7.845 -6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 70 6.461 7.176 -8.299 1.00 0.00 H new ATOM 0 HE ARG A 70 3.930 6.515 -9.058 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.134 9.569 -7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.058 10.559 -8.692 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.587 7.774 -10.326 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.612 9.535 -10.184 1.00 0.00 H new