USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 16 ASN :FLIP amide:sc= -1.37 F(o=-3.2!,f=-2.5) USER MOD Set 1.2: A 57 TYR OH : rot -171:sc= -1.12 USER MOD Single : A 5 THR OG1 : rot 73:sc= 0.906 USER MOD Single : A 9 THR OG1 : rot 80:sc= 0.356 USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0841 USER MOD Single : A 15 TYR OH : rot 120:sc= -0.0936 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0.016 (180deg=-0.115) USER MOD Single : A 24 MET CE :methyl 151:sc= -0.614 (180deg=-1.36) USER MOD Single : A 26 ASN : amide:sc= 0.606 K(o=0.61,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.649 K(o=0.65,f=0) USER MOD Single : A 34 MET CE :methyl -147:sc= -0.27 (180deg=-0.665) USER MOD Single : A 38 MET CE :methyl -118:sc= -0.156 (180deg=-0.488) USER MOD Single : A 43 LYS NZ :NH3+ -179:sc= 0.23 (180deg=0.205) USER MOD Single : A 45 THR OG1 : rot 82:sc= 1.04 USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= -2.51 (180deg=-2.89!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 55 ASN :FLIP amide:sc= -0.103 F(o=-1.4!,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.942 0.830 5.706 1.00 63.45 N ATOM 64 CA LEU A 4 -9.000 1.946 5.637 1.00 32.11 C ATOM 65 C LEU A 4 -9.661 3.170 5.011 1.00 24.31 C ATOM 66 O LEU A 4 -10.857 3.154 4.711 1.00 64.42 O ATOM 67 CB LEU A 4 -7.734 1.578 4.847 1.00 71.51 C ATOM 68 CG LEU A 4 -6.902 0.441 5.425 1.00 11.54 C ATOM 69 CD1 LEU A 4 -7.182 -0.847 4.682 1.00 30.51 C ATOM 70 CD2 LEU A 4 -5.429 0.779 5.379 1.00 21.25 C ATOM 0 HA LEU A 4 -8.704 2.180 6.660 1.00 32.11 H new ATOM 0 HB2 LEU A 4 -8.027 1.310 3.832 1.00 71.51 H new ATOM 0 HB3 LEU A 4 -7.103 2.464 4.773 1.00 71.51 H new ATOM 0 HG LEU A 4 -7.183 0.303 6.469 1.00 11.54 H new ATOM 0 HD11 LEU A 4 -6.580 -1.650 5.107 1.00 30.51 H new ATOM 0 HD12 LEU A 4 -8.239 -1.098 4.774 1.00 30.51 H new ATOM 0 HD13 LEU A 4 -6.929 -0.722 3.629 1.00 30.51 H new ATOM 0 HD21 LEU A 4 -4.853 -0.047 5.797 1.00 21.25 H new ATOM 0 HD22 LEU A 4 -5.126 0.946 4.345 1.00 21.25 H new ATOM 0 HD23 LEU A 4 -5.244 1.681 5.962 1.00 21.25 H new ATOM 82 N THR A 5 -8.875 4.227 4.823 1.00 64.24 N ATOM 83 CA THR A 5 -9.373 5.478 4.257 1.00 20.11 C ATOM 84 C THR A 5 -9.100 5.527 2.739 1.00 31.31 C ATOM 85 O THR A 5 -8.408 4.646 2.204 1.00 23.34 O ATOM 86 CB THR A 5 -8.712 6.691 4.969 1.00 23.55 C ATOM 87 OG1 THR A 5 -8.413 6.350 6.329 1.00 11.52 O ATOM 88 CG2 THR A 5 -9.639 7.900 4.989 1.00 30.44 C ATOM 0 H THR A 5 -7.882 4.241 5.057 1.00 64.24 H new ATOM 0 HA THR A 5 -10.450 5.529 4.415 1.00 20.11 H new ATOM 0 HB THR A 5 -7.806 6.938 4.416 1.00 23.55 H new ATOM 0 HG1 THR A 5 -7.653 5.732 6.352 1.00 11.52 H new ATOM 0 HG21 THR A 5 -9.144 8.729 5.494 1.00 30.44 H new ATOM 0 HG22 THR A 5 -9.881 8.190 3.966 1.00 30.44 H new ATOM 0 HG23 THR A 5 -10.556 7.646 5.520 1.00 30.44 H new ATOM 96 N ILE A 6 -9.664 6.540 2.062 1.00 44.32 N ATOM 97 CA ILE A 6 -9.506 6.744 0.616 1.00 72.55 C ATOM 98 C ILE A 6 -8.031 6.883 0.226 1.00 12.45 C ATOM 99 O ILE A 6 -7.579 6.224 -0.692 1.00 11.02 O ATOM 100 CB ILE A 6 -10.257 8.013 0.117 1.00 41.45 C ATOM 101 CG1 ILE A 6 -11.696 8.113 0.686 1.00 11.53 C ATOM 102 CG2 ILE A 6 -10.281 8.057 -1.413 1.00 13.41 C ATOM 103 CD1 ILE A 6 -12.648 7.023 0.235 1.00 43.10 C ATOM 0 H ILE A 6 -10.248 7.247 2.509 1.00 44.32 H new ATOM 0 HA ILE A 6 -9.936 5.860 0.144 1.00 72.55 H new ATOM 0 HB ILE A 6 -9.706 8.876 0.490 1.00 41.45 H new ATOM 0 HG12 ILE A 6 -11.641 8.097 1.774 1.00 11.53 H new ATOM 0 HG13 ILE A 6 -12.115 9.079 0.403 1.00 11.53 H new ATOM 0 HG21 ILE A 6 -10.810 8.951 -1.743 1.00 13.41 H new ATOM 0 HG22 ILE A 6 -9.259 8.079 -1.792 1.00 13.41 H new ATOM 0 HG23 ILE A 6 -10.791 7.172 -1.794 1.00 13.41 H new ATOM 0 HD11 ILE A 6 -13.626 7.184 0.688 1.00 43.10 H new ATOM 0 HD12 ILE A 6 -12.742 7.049 -0.851 1.00 43.10 H new ATOM 0 HD13 ILE A 6 -12.261 6.052 0.543 1.00 43.10 H new ATOM 115 N GLU A 7 -7.296 7.712 0.971 1.00 2.11 N ATOM 116 CA GLU A 7 -5.878 8.006 0.704 1.00 30.13 C ATOM 117 C GLU A 7 -4.992 6.750 0.761 1.00 43.34 C ATOM 118 O GLU A 7 -4.066 6.606 -0.035 1.00 62.24 O ATOM 119 CB GLU A 7 -5.334 9.038 1.705 1.00 51.13 C ATOM 120 CG GLU A 7 -5.978 10.423 1.636 1.00 32.02 C ATOM 121 CD GLU A 7 -7.256 10.552 2.457 1.00 51.30 C ATOM 122 OE1 GLU A 7 -8.348 10.273 1.927 1.00 14.42 O ATOM 123 OE2 GLU A 7 -7.168 10.942 3.640 1.00 41.32 O ATOM 0 H GLU A 7 -7.667 8.204 1.784 1.00 2.11 H new ATOM 0 HA GLU A 7 -5.840 8.408 -0.309 1.00 30.13 H new ATOM 0 HB2 GLU A 7 -5.465 8.645 2.713 1.00 51.13 H new ATOM 0 HB3 GLU A 7 -4.262 9.146 1.542 1.00 51.13 H new ATOM 0 HG2 GLU A 7 -5.259 11.165 1.983 1.00 32.02 H new ATOM 0 HG3 GLU A 7 -6.201 10.658 0.595 1.00 32.02 H new ATOM 130 N GLU A 8 -5.324 5.838 1.676 1.00 72.15 N ATOM 131 CA GLU A 8 -4.534 4.626 1.917 1.00 53.23 C ATOM 132 C GLU A 8 -4.743 3.587 0.804 1.00 51.52 C ATOM 133 O GLU A 8 -3.801 2.929 0.367 1.00 51.42 O ATOM 134 CB GLU A 8 -4.919 4.022 3.269 1.00 1.43 C ATOM 135 CG GLU A 8 -4.823 5.004 4.425 1.00 63.42 C ATOM 136 CD GLU A 8 -5.115 4.369 5.764 1.00 52.32 C ATOM 137 OE1 GLU A 8 -4.214 3.724 6.325 1.00 24.42 O ATOM 138 OE2 GLU A 8 -6.257 4.491 6.252 1.00 1.14 O ATOM 0 H GLU A 8 -6.148 5.917 2.272 1.00 72.15 H new ATOM 0 HA GLU A 8 -3.480 4.904 1.923 1.00 53.23 H new ATOM 0 HB2 GLU A 8 -5.939 3.642 3.210 1.00 1.43 H new ATOM 0 HB3 GLU A 8 -4.272 3.169 3.474 1.00 1.43 H new ATOM 0 HG2 GLU A 8 -3.823 5.437 4.445 1.00 63.42 H new ATOM 0 HG3 GLU A 8 -5.522 5.824 4.257 1.00 63.42 H new ATOM 145 N THR A 9 -5.988 3.440 0.366 1.00 43.43 N ATOM 146 CA THR A 9 -6.335 2.512 -0.708 1.00 14.43 C ATOM 147 C THR A 9 -5.939 3.072 -2.097 1.00 54.04 C ATOM 148 O THR A 9 -5.677 2.321 -3.031 1.00 52.45 O ATOM 149 CB THR A 9 -7.834 2.154 -0.644 1.00 41.33 C ATOM 150 OG1 THR A 9 -8.231 1.996 0.728 1.00 62.21 O ATOM 151 CG2 THR A 9 -8.122 0.853 -1.378 1.00 5.23 C ATOM 0 H THR A 9 -6.783 3.957 0.742 1.00 43.43 H new ATOM 0 HA THR A 9 -5.762 1.596 -0.564 1.00 14.43 H new ATOM 0 HB THR A 9 -8.392 2.961 -1.119 1.00 41.33 H new ATOM 0 HG1 THR A 9 -8.380 2.878 1.129 1.00 62.21 H new ATOM 0 HG21 THR A 9 -9.187 0.628 -1.315 1.00 5.23 H new ATOM 0 HG22 THR A 9 -7.834 0.954 -2.424 1.00 5.23 H new ATOM 0 HG23 THR A 9 -7.552 0.044 -0.921 1.00 5.23 H new ATOM 159 N ASN A 10 -5.914 4.403 -2.219 1.00 53.14 N ATOM 160 CA ASN A 10 -5.436 5.090 -3.429 1.00 72.34 C ATOM 161 C ASN A 10 -3.906 4.974 -3.570 1.00 23.02 C ATOM 162 O ASN A 10 -3.369 5.038 -4.675 1.00 51.22 O ATOM 163 CB ASN A 10 -5.874 6.562 -3.404 1.00 71.13 C ATOM 164 CG ASN A 10 -5.546 7.324 -4.677 1.00 63.32 C ATOM 165 OD1 ASN A 10 -6.313 7.305 -5.639 1.00 61.41 O ATOM 166 ND2 ASN A 10 -4.424 8.035 -4.680 1.00 52.02 N ATOM 0 H ASN A 10 -6.224 5.037 -1.483 1.00 53.14 H new ATOM 0 HA ASN A 10 -5.881 4.606 -4.298 1.00 72.34 H new ATOM 0 HB2 ASN A 10 -6.949 6.608 -3.232 1.00 71.13 H new ATOM 0 HB3 ASN A 10 -5.394 7.059 -2.561 1.00 71.13 H new ATOM 0 HD21 ASN A 10 -4.174 8.590 -5.499 1.00 52.02 H new ATOM 0 HD22 ASN A 10 -3.813 8.026 -3.864 1.00 52.02 H new ATOM 173 N LEU A 11 -3.218 4.807 -2.445 1.00 1.33 N ATOM 174 CA LEU A 11 -1.777 4.546 -2.432 1.00 50.22 C ATOM 175 C LEU A 11 -1.454 3.177 -3.054 1.00 40.15 C ATOM 176 O LEU A 11 -0.388 2.994 -3.652 1.00 25.25 O ATOM 177 CB LEU A 11 -1.234 4.630 -1.009 1.00 11.15 C ATOM 178 CG LEU A 11 0.271 4.413 -0.870 1.00 74.05 C ATOM 179 CD1 LEU A 11 1.063 5.538 -1.520 1.00 3.45 C ATOM 180 CD2 LEU A 11 0.631 4.287 0.583 1.00 55.54 C ATOM 0 H LEU A 11 -3.640 4.848 -1.517 1.00 1.33 H new ATOM 0 HA LEU A 11 -1.290 5.311 -3.037 1.00 50.22 H new ATOM 0 HB2 LEU A 11 -1.482 5.610 -0.600 1.00 11.15 H new ATOM 0 HB3 LEU A 11 -1.749 3.890 -0.397 1.00 11.15 H new ATOM 0 HG LEU A 11 0.532 3.491 -1.389 1.00 74.05 H new ATOM 0 HD11 LEU A 11 2.130 5.348 -1.400 1.00 3.45 H new ATOM 0 HD12 LEU A 11 0.820 5.588 -2.581 1.00 3.45 H new ATOM 0 HD13 LEU A 11 0.807 6.485 -1.044 1.00 3.45 H new ATOM 0 HD21 LEU A 11 1.706 4.132 0.679 1.00 55.54 H new ATOM 0 HD22 LEU A 11 0.347 5.199 1.109 1.00 55.54 H new ATOM 0 HD23 LEU A 11 0.102 3.438 1.017 1.00 55.54 H new ATOM 192 N LEU A 12 -2.388 2.223 -2.908 1.00 0.41 N ATOM 193 CA LEU A 12 -2.291 0.912 -3.563 1.00 12.11 C ATOM 194 C LEU A 12 -2.251 1.052 -5.089 1.00 32.43 C ATOM 195 O LEU A 12 -1.585 0.278 -5.758 1.00 33.22 O ATOM 196 CB LEU A 12 -3.481 0.017 -3.194 1.00 23.44 C ATOM 197 CG LEU A 12 -3.713 -0.258 -1.706 1.00 14.51 C ATOM 198 CD1 LEU A 12 -4.953 -1.116 -1.532 1.00 1.42 C ATOM 199 CD2 LEU A 12 -2.513 -0.948 -1.085 1.00 1.14 C ATOM 0 H LEU A 12 -3.225 2.339 -2.337 1.00 0.41 H new ATOM 0 HA LEU A 12 -1.365 0.457 -3.212 1.00 12.11 H new ATOM 0 HB2 LEU A 12 -4.385 0.473 -3.599 1.00 23.44 H new ATOM 0 HB3 LEU A 12 -3.353 -0.941 -3.699 1.00 23.44 H new ATOM 0 HG LEU A 12 -3.856 0.696 -1.198 1.00 14.51 H new ATOM 0 HD11 LEU A 12 -5.115 -1.310 -0.472 1.00 1.42 H new ATOM 0 HD12 LEU A 12 -5.817 -0.594 -1.942 1.00 1.42 H new ATOM 0 HD13 LEU A 12 -4.818 -2.061 -2.057 1.00 1.42 H new ATOM 0 HD21 LEU A 12 -2.705 -1.131 -0.028 1.00 1.14 H new ATOM 0 HD22 LEU A 12 -2.337 -1.897 -1.591 1.00 1.14 H new ATOM 0 HD23 LEU A 12 -1.634 -0.312 -1.189 1.00 1.14 H new ATOM 211 N SER A 13 -2.940 2.075 -5.614 1.00 22.02 N ATOM 212 CA SER A 13 -3.017 2.339 -7.057 1.00 62.21 C ATOM 213 C SER A 13 -1.679 2.818 -7.634 1.00 61.33 C ATOM 214 O SER A 13 -1.415 2.632 -8.822 1.00 42.34 O ATOM 215 CB SER A 13 -4.077 3.410 -7.335 1.00 1.13 C ATOM 216 OG SER A 13 -5.216 3.230 -6.520 1.00 72.20 O ATOM 0 H SER A 13 -3.461 2.744 -5.048 1.00 22.02 H new ATOM 0 HA SER A 13 -3.281 1.397 -7.538 1.00 62.21 H new ATOM 0 HB2 SER A 13 -3.653 4.398 -7.158 1.00 1.13 H new ATOM 0 HB3 SER A 13 -4.369 3.372 -8.385 1.00 1.13 H new ATOM 0 HG SER A 13 -5.874 3.929 -6.718 1.00 72.20 H new ATOM 222 N ILE A 14 -0.838 3.426 -6.781 1.00 31.35 N ATOM 223 CA ILE A 14 0.431 4.028 -7.206 1.00 34.30 C ATOM 224 C ILE A 14 1.441 2.949 -7.633 1.00 73.13 C ATOM 225 O ILE A 14 2.073 3.068 -8.679 1.00 23.11 O ATOM 226 CB ILE A 14 1.054 4.902 -6.065 1.00 33.14 C ATOM 227 CG1 ILE A 14 0.023 5.885 -5.470 1.00 51.30 C ATOM 228 CG2 ILE A 14 2.279 5.680 -6.565 1.00 30.11 C ATOM 229 CD1 ILE A 14 -0.444 6.972 -6.418 1.00 13.43 C ATOM 0 H ILE A 14 -1.020 3.512 -5.781 1.00 31.35 H new ATOM 0 HA ILE A 14 0.212 4.667 -8.061 1.00 34.30 H new ATOM 0 HB ILE A 14 1.368 4.214 -5.280 1.00 33.14 H new ATOM 0 HG12 ILE A 14 -0.845 5.318 -5.134 1.00 51.30 H new ATOM 0 HG13 ILE A 14 0.458 6.355 -4.588 1.00 51.30 H new ATOM 0 HG21 ILE A 14 2.689 6.277 -5.750 1.00 30.11 H new ATOM 0 HG22 ILE A 14 3.036 4.979 -6.918 1.00 30.11 H new ATOM 0 HG23 ILE A 14 1.984 6.337 -7.383 1.00 30.11 H new ATOM 0 HD11 ILE A 14 -1.166 7.612 -5.910 1.00 13.43 H new ATOM 0 HD12 ILE A 14 0.411 7.569 -6.736 1.00 13.43 H new ATOM 0 HD13 ILE A 14 -0.913 6.517 -7.290 1.00 13.43 H new ATOM 241 N TYR A 15 1.559 1.880 -6.842 1.00 23.22 N ATOM 242 CA TYR A 15 2.602 0.875 -7.072 1.00 41.32 C ATOM 243 C TYR A 15 2.038 -0.522 -7.331 1.00 35.01 C ATOM 244 O TYR A 15 2.771 -1.510 -7.206 1.00 22.12 O ATOM 245 CB TYR A 15 3.576 0.840 -5.881 1.00 31.15 C ATOM 246 CG TYR A 15 4.403 2.095 -5.747 1.00 50.33 C ATOM 247 CD1 TYR A 15 5.464 2.337 -6.606 1.00 52.15 C ATOM 248 CD2 TYR A 15 4.110 3.047 -4.782 1.00 61.44 C ATOM 249 CE1 TYR A 15 6.209 3.490 -6.511 1.00 32.15 C ATOM 250 CE2 TYR A 15 4.848 4.208 -4.685 1.00 71.12 C ATOM 251 CZ TYR A 15 5.901 4.418 -5.552 1.00 33.42 C ATOM 252 OH TYR A 15 6.634 5.569 -5.471 1.00 14.22 O ATOM 0 H TYR A 15 0.953 1.688 -6.044 1.00 23.22 H new ATOM 0 HA TYR A 15 3.133 1.173 -7.976 1.00 41.32 H new ATOM 0 HB2 TYR A 15 3.010 0.687 -4.962 1.00 31.15 H new ATOM 0 HB3 TYR A 15 4.242 -0.016 -5.991 1.00 31.15 H new ATOM 0 HD1 TYR A 15 5.710 1.607 -7.363 1.00 52.15 H new ATOM 0 HD2 TYR A 15 3.293 2.877 -4.097 1.00 61.44 H new ATOM 0 HE1 TYR A 15 7.032 3.662 -7.189 1.00 32.15 H new ATOM 0 HE2 TYR A 15 4.604 4.947 -3.936 1.00 71.12 H new ATOM 0 HH TYR A 15 6.046 6.341 -5.604 1.00 14.22 H new ATOM 262 N ASN A 16 0.752 -0.602 -7.711 1.00 14.41 N ATOM 263 CA ASN A 16 0.104 -1.887 -8.016 1.00 12.13 C ATOM 264 C ASN A 16 0.704 -2.486 -9.286 1.00 42.34 C ATOM 265 O ASN A 16 0.472 -1.993 -10.395 1.00 11.21 O ATOM 266 CB ASN A 16 -1.414 -1.712 -8.189 1.00 5.30 C ATOM 267 CG ASN A 16 -2.214 -3.009 -8.061 1.00 64.23 C ATOM 268 OD1 ASN A 16 -3.460 -2.888 -7.637 1.00 45.13 O flip ATOM 269 ND2 ASN A 16 -1.733 -4.107 -8.351 1.00 23.11 N flip ATOM 0 H ASN A 16 0.141 0.208 -7.814 1.00 14.41 H new ATOM 0 HA ASN A 16 0.279 -2.563 -7.179 1.00 12.13 H new ATOM 0 HB2 ASN A 16 -1.774 -1.002 -7.444 1.00 5.30 H new ATOM 0 HB3 ASN A 16 -1.609 -1.274 -9.168 1.00 5.30 H new ATOM 0 HD21 ASN A 16 -0.768 -4.171 -8.676 1.00 23.11 H new ATOM 0 HD22 ASN A 16 -2.300 -4.951 -8.266 1.00 23.11 H new ATOM 276 N GLU A 17 1.497 -3.528 -9.090 1.00 4.35 N ATOM 277 CA GLU A 17 2.172 -4.207 -10.171 1.00 30.12 C ATOM 278 C GLU A 17 2.236 -5.690 -9.837 1.00 20.35 C ATOM 279 O GLU A 17 3.111 -6.126 -9.091 1.00 21.33 O ATOM 280 CB GLU A 17 3.586 -3.629 -10.335 1.00 53.42 C ATOM 281 CG GLU A 17 4.239 -3.945 -11.663 1.00 75.44 C ATOM 282 CD GLU A 17 5.715 -3.610 -11.675 1.00 21.20 C ATOM 283 OE1 GLU A 17 6.056 -2.412 -11.747 1.00 15.20 O ATOM 284 OE2 GLU A 17 6.537 -4.546 -11.608 1.00 73.35 O ATOM 0 H GLU A 17 1.688 -3.924 -8.170 1.00 4.35 H new ATOM 0 HA GLU A 17 1.633 -4.067 -11.108 1.00 30.12 H new ATOM 0 HB2 GLU A 17 3.539 -2.547 -10.215 1.00 53.42 H new ATOM 0 HB3 GLU A 17 4.217 -4.012 -9.533 1.00 53.42 H new ATOM 0 HG2 GLU A 17 4.108 -5.004 -11.886 1.00 75.44 H new ATOM 0 HG3 GLU A 17 3.736 -3.388 -12.454 1.00 75.44 H new ATOM 291 N GLY A 18 1.291 -6.461 -10.360 1.00 31.13 N ATOM 292 CA GLY A 18 1.192 -7.864 -9.995 1.00 31.33 C ATOM 293 C GLY A 18 0.621 -8.047 -8.604 1.00 51.33 C ATOM 294 O GLY A 18 1.132 -8.849 -7.816 1.00 55.55 O ATOM 0 H GLY A 18 0.591 -6.142 -11.030 1.00 31.13 H new ATOM 0 HA2 GLY A 18 0.562 -8.383 -10.717 1.00 31.33 H new ATOM 0 HA3 GLY A 18 2.179 -8.323 -10.045 1.00 31.33 H new ATOM 298 N GLY A 19 -0.417 -7.268 -8.301 1.00 14.43 N ATOM 299 CA GLY A 19 -1.071 -7.339 -7.012 1.00 63.22 C ATOM 300 C GLY A 19 -0.286 -6.635 -5.925 1.00 13.55 C ATOM 301 O GLY A 19 0.288 -5.570 -6.160 1.00 33.45 O ATOM 0 H GLY A 19 -0.818 -6.581 -8.939 1.00 14.43 H new ATOM 0 HA2 GLY A 19 -2.063 -6.893 -7.086 1.00 63.22 H new ATOM 0 HA3 GLY A 19 -1.211 -8.384 -6.736 1.00 63.22 H new ATOM 305 N LYS A 20 -0.231 -7.262 -4.754 1.00 71.32 N ATOM 306 CA LYS A 20 0.442 -6.688 -3.593 1.00 1.10 C ATOM 307 C LYS A 20 1.869 -7.209 -3.468 1.00 2.50 C ATOM 308 O LYS A 20 2.635 -6.741 -2.630 1.00 74.55 O ATOM 309 CB LYS A 20 -0.358 -6.946 -2.304 1.00 64.44 C ATOM 310 CG LYS A 20 -0.412 -8.393 -1.832 1.00 21.11 C ATOM 311 CD LYS A 20 0.421 -8.598 -0.578 1.00 72.04 C ATOM 312 CE LYS A 20 0.456 -10.056 -0.163 1.00 24.30 C ATOM 313 NZ LYS A 20 1.013 -10.929 -1.234 1.00 74.42 N ATOM 0 H LYS A 20 -0.649 -8.177 -4.583 1.00 71.32 H new ATOM 0 HA LYS A 20 0.495 -5.609 -3.741 1.00 1.10 H new ATOM 0 HB2 LYS A 20 0.071 -6.340 -1.506 1.00 64.44 H new ATOM 0 HB3 LYS A 20 -1.379 -6.596 -2.457 1.00 64.44 H new ATOM 0 HG2 LYS A 20 -1.446 -8.674 -1.634 1.00 21.11 H new ATOM 0 HG3 LYS A 20 -0.049 -9.049 -2.623 1.00 21.11 H new ATOM 0 HD2 LYS A 20 1.437 -8.245 -0.754 1.00 72.04 H new ATOM 0 HD3 LYS A 20 0.011 -7.998 0.234 1.00 72.04 H new ATOM 0 HE2 LYS A 20 1.058 -10.161 0.740 1.00 24.30 H new ATOM 0 HE3 LYS A 20 -0.553 -10.386 0.086 1.00 24.30 H new ATOM 0 HZ1 LYS A 20 1.193 -11.878 -0.849 1.00 74.42 H new ATOM 0 HZ2 LYS A 20 0.332 -10.996 -2.017 1.00 74.42 H new ATOM 0 HZ3 LYS A 20 1.904 -10.523 -1.585 1.00 74.42 H new ATOM 327 N ARG A 21 2.201 -8.188 -4.299 1.00 61.31 N ATOM 328 CA ARG A 21 3.553 -8.728 -4.391 1.00 23.34 C ATOM 329 C ARG A 21 4.520 -7.655 -4.887 1.00 72.43 C ATOM 330 O ARG A 21 5.452 -7.277 -4.179 1.00 23.40 O ATOM 331 CB ARG A 21 3.549 -9.919 -5.348 1.00 65.21 C ATOM 332 CG ARG A 21 4.823 -10.741 -5.355 1.00 65.00 C ATOM 333 CD ARG A 21 4.775 -11.783 -6.453 1.00 73.51 C ATOM 334 NE ARG A 21 5.926 -12.680 -6.422 1.00 60.43 N ATOM 335 CZ ARG A 21 6.940 -12.645 -7.294 1.00 13.12 C ATOM 336 NH1 ARG A 21 6.974 -11.723 -8.258 1.00 15.52 N ATOM 337 NH2 ARG A 21 7.924 -13.535 -7.198 1.00 62.20 N ATOM 0 H ARG A 21 1.537 -8.633 -4.932 1.00 61.31 H new ATOM 0 HA ARG A 21 3.882 -9.054 -3.404 1.00 23.34 H new ATOM 0 HB2 ARG A 21 2.715 -10.571 -5.088 1.00 65.21 H new ATOM 0 HB3 ARG A 21 3.365 -9.553 -6.358 1.00 65.21 H new ATOM 0 HG2 ARG A 21 5.683 -10.088 -5.502 1.00 65.00 H new ATOM 0 HG3 ARG A 21 4.954 -11.228 -4.389 1.00 65.00 H new ATOM 0 HD2 ARG A 21 3.860 -12.367 -6.355 1.00 73.51 H new ATOM 0 HD3 ARG A 21 4.733 -11.284 -7.421 1.00 73.51 H new ATOM 0 HE ARG A 21 5.960 -13.383 -5.684 1.00 60.43 H new ATOM 0 HH11 ARG A 21 6.223 -11.037 -8.335 1.00 15.52 H new ATOM 0 HH12 ARG A 21 7.751 -11.704 -8.918 1.00 15.52 H new ATOM 0 HH21 ARG A 21 7.903 -14.241 -6.462 1.00 62.20 H new ATOM 0 HH22 ARG A 21 8.699 -13.512 -7.861 1.00 62.20 H new ATOM 351 N GLY A 22 4.254 -7.149 -6.092 1.00 51.02 N ATOM 352 CA GLY A 22 5.037 -6.065 -6.662 1.00 63.41 C ATOM 353 C GLY A 22 4.799 -4.741 -5.965 1.00 34.21 C ATOM 354 O GLY A 22 5.675 -3.888 -5.955 1.00 14.02 O ATOM 0 H GLY A 22 3.497 -7.479 -6.691 1.00 51.02 H new ATOM 0 HA2 GLY A 22 6.096 -6.317 -6.602 1.00 63.41 H new ATOM 0 HA3 GLY A 22 4.793 -5.963 -7.719 1.00 63.41 H new ATOM 358 N LEU A 23 3.601 -4.580 -5.397 1.00 45.44 N ATOM 359 CA LEU A 23 3.237 -3.404 -4.600 1.00 60.41 C ATOM 360 C LEU A 23 4.158 -3.246 -3.381 1.00 13.31 C ATOM 361 O LEU A 23 4.639 -2.153 -3.124 1.00 43.02 O ATOM 362 CB LEU A 23 1.772 -3.549 -4.180 1.00 35.24 C ATOM 363 CG LEU A 23 1.165 -2.493 -3.256 1.00 55.21 C ATOM 364 CD1 LEU A 23 1.077 -1.134 -3.926 1.00 73.33 C ATOM 365 CD2 LEU A 23 -0.202 -2.953 -2.835 1.00 62.11 C ATOM 0 H LEU A 23 2.851 -5.266 -5.477 1.00 45.44 H new ATOM 0 HA LEU A 23 3.361 -2.501 -5.197 1.00 60.41 H new ATOM 0 HB2 LEU A 23 1.169 -3.579 -5.088 1.00 35.24 H new ATOM 0 HB3 LEU A 23 1.662 -4.517 -3.692 1.00 35.24 H new ATOM 0 HG LEU A 23 1.813 -2.378 -2.387 1.00 55.21 H new ATOM 0 HD11 LEU A 23 0.640 -0.415 -3.234 1.00 73.33 H new ATOM 0 HD12 LEU A 23 2.076 -0.803 -4.210 1.00 73.33 H new ATOM 0 HD13 LEU A 23 0.452 -1.207 -4.816 1.00 73.33 H new ATOM 0 HD21 LEU A 23 -0.649 -2.210 -2.175 1.00 62.11 H new ATOM 0 HD22 LEU A 23 -0.831 -3.080 -3.716 1.00 62.11 H new ATOM 0 HD23 LEU A 23 -0.120 -3.904 -2.308 1.00 62.11 H new ATOM 377 N MET A 24 4.434 -4.351 -2.673 1.00 32.31 N ATOM 378 CA MET A 24 5.360 -4.347 -1.527 1.00 41.31 C ATOM 379 C MET A 24 6.782 -4.003 -1.938 1.00 31.41 C ATOM 380 O MET A 24 7.418 -3.169 -1.303 1.00 3.33 O ATOM 381 CB MET A 24 5.392 -5.699 -0.818 1.00 4.02 C ATOM 382 CG MET A 24 4.245 -5.930 0.131 1.00 31.45 C ATOM 383 SD MET A 24 4.425 -7.472 1.035 1.00 42.13 S ATOM 384 CE MET A 24 2.990 -7.390 2.084 1.00 14.50 C ATOM 0 H MET A 24 4.027 -5.265 -2.874 1.00 32.31 H new ATOM 0 HA MET A 24 4.980 -3.581 -0.851 1.00 41.31 H new ATOM 0 HB2 MET A 24 5.392 -6.489 -1.568 1.00 4.02 H new ATOM 0 HB3 MET A 24 6.328 -5.784 -0.266 1.00 4.02 H new ATOM 0 HG2 MET A 24 4.184 -5.101 0.836 1.00 31.45 H new ATOM 0 HG3 MET A 24 3.309 -5.943 -0.427 1.00 31.45 H new ATOM 0 HE1 MET A 24 2.650 -8.400 2.315 1.00 14.50 H new ATOM 0 HE2 MET A 24 3.244 -6.872 3.009 1.00 14.50 H new ATOM 0 HE3 MET A 24 2.195 -6.848 1.572 1.00 14.50 H new ATOM 394 N GLU A 25 7.261 -4.646 -3.008 1.00 21.32 N ATOM 395 CA GLU A 25 8.644 -4.488 -3.475 1.00 4.42 C ATOM 396 C GLU A 25 8.918 -3.052 -3.929 1.00 70.33 C ATOM 397 O GLU A 25 9.957 -2.484 -3.606 1.00 13.05 O ATOM 398 CB GLU A 25 8.948 -5.461 -4.627 1.00 50.24 C ATOM 399 CG GLU A 25 8.686 -6.933 -4.313 1.00 74.22 C ATOM 400 CD GLU A 25 9.460 -7.455 -3.113 1.00 22.51 C ATOM 401 OE1 GLU A 25 10.630 -7.848 -3.274 1.00 32.32 O ATOM 402 OE2 GLU A 25 8.891 -7.487 -2.002 1.00 12.32 O ATOM 0 H GLU A 25 6.705 -5.288 -3.573 1.00 21.32 H new ATOM 0 HA GLU A 25 9.298 -4.717 -2.634 1.00 4.42 H new ATOM 0 HB2 GLU A 25 8.348 -5.177 -5.491 1.00 50.24 H new ATOM 0 HB3 GLU A 25 9.993 -5.346 -4.914 1.00 50.24 H new ATOM 0 HG2 GLU A 25 7.620 -7.072 -4.133 1.00 74.22 H new ATOM 0 HG3 GLU A 25 8.943 -7.532 -5.187 1.00 74.22 H new ATOM 409 N ASN A 26 7.949 -2.468 -4.642 1.00 52.42 N ATOM 410 CA ASN A 26 8.063 -1.101 -5.149 1.00 34.15 C ATOM 411 C ASN A 26 7.957 -0.055 -4.040 1.00 72.42 C ATOM 412 O ASN A 26 8.666 0.937 -4.088 1.00 54.53 O ATOM 413 CB ASN A 26 7.010 -0.810 -6.220 1.00 24.13 C ATOM 414 CG ASN A 26 7.452 -1.195 -7.621 1.00 61.43 C ATOM 415 OD1 ASN A 26 8.147 -0.435 -8.287 1.00 53.34 O ATOM 416 ND2 ASN A 26 7.014 -2.348 -8.095 1.00 3.53 N ATOM 0 H ASN A 26 7.070 -2.928 -4.881 1.00 52.42 H new ATOM 0 HA ASN A 26 9.056 -1.030 -5.592 1.00 34.15 H new ATOM 0 HB2 ASN A 26 6.095 -1.349 -5.975 1.00 24.13 H new ATOM 0 HB3 ASN A 26 6.769 0.253 -6.202 1.00 24.13 H new ATOM 0 HD21 ASN A 26 7.252 -2.632 -9.045 1.00 3.53 H new ATOM 0 HD22 ASN A 26 6.438 -2.954 -7.511 1.00 3.53 H new ATOM 423 N ILE A 27 7.084 -0.279 -3.047 1.00 45.41 N ATOM 424 CA ILE A 27 6.916 0.674 -1.939 1.00 40.34 C ATOM 425 C ILE A 27 8.147 0.690 -1.015 1.00 72.15 C ATOM 426 O ILE A 27 8.624 1.767 -0.668 1.00 41.01 O ATOM 427 CB ILE A 27 5.605 0.424 -1.121 1.00 52.42 C ATOM 428 CG1 ILE A 27 4.373 0.800 -1.963 1.00 61.31 C ATOM 429 CG2 ILE A 27 5.595 1.211 0.188 1.00 70.32 C ATOM 430 CD1 ILE A 27 3.037 0.580 -1.271 1.00 62.23 C ATOM 0 H ILE A 27 6.488 -1.104 -2.988 1.00 45.41 H new ATOM 0 HA ILE A 27 6.822 1.659 -2.396 1.00 40.34 H new ATOM 0 HB ILE A 27 5.570 -0.637 -0.875 1.00 52.42 H new ATOM 0 HG12 ILE A 27 4.451 1.850 -2.247 1.00 61.31 H new ATOM 0 HG13 ILE A 27 4.389 0.218 -2.885 1.00 61.31 H new ATOM 0 HG21 ILE A 27 4.669 1.010 0.726 1.00 70.32 H new ATOM 0 HG22 ILE A 27 6.444 0.908 0.801 1.00 70.32 H new ATOM 0 HG23 ILE A 27 5.665 2.277 -0.028 1.00 70.32 H new ATOM 0 HD11 ILE A 27 2.228 0.872 -1.940 1.00 62.23 H new ATOM 0 HD12 ILE A 27 2.931 -0.473 -1.012 1.00 62.23 H new ATOM 0 HD13 ILE A 27 2.993 1.183 -0.364 1.00 62.23 H new ATOM 442 N ASN A 28 8.681 -0.491 -0.657 1.00 54.14 N ATOM 443 CA ASN A 28 9.860 -0.577 0.233 1.00 3.43 C ATOM 444 C ASN A 28 11.114 0.011 -0.409 1.00 13.42 C ATOM 445 O ASN A 28 11.930 0.632 0.276 1.00 50.43 O ATOM 446 CB ASN A 28 10.154 -2.016 0.671 1.00 21.35 C ATOM 447 CG ASN A 28 9.286 -2.477 1.825 1.00 1.24 C ATOM 448 OD1 ASN A 28 9.586 -2.207 2.989 1.00 51.11 O ATOM 449 ND2 ASN A 28 8.232 -3.216 1.518 1.00 51.32 N ATOM 0 H ASN A 28 8.321 -1.394 -0.966 1.00 54.14 H new ATOM 0 HA ASN A 28 9.602 0.014 1.111 1.00 3.43 H new ATOM 0 HB2 ASN A 28 10.006 -2.685 -0.177 1.00 21.35 H new ATOM 0 HB3 ASN A 28 11.202 -2.094 0.959 1.00 21.35 H new ATOM 0 HD21 ASN A 28 7.634 -3.584 2.258 1.00 51.32 H new ATOM 0 HD22 ASN A 28 8.017 -3.417 0.541 1.00 51.32 H new ATOM 456 N ALA A 29 11.250 -0.168 -1.726 1.00 4.21 N ATOM 457 CA ALA A 29 12.370 0.394 -2.478 1.00 10.44 C ATOM 458 C ALA A 29 12.238 1.910 -2.635 1.00 75.54 C ATOM 459 O ALA A 29 13.238 2.616 -2.691 1.00 1.00 O ATOM 460 CB ALA A 29 12.474 -0.265 -3.843 1.00 44.01 C ATOM 0 H ALA A 29 10.592 -0.702 -2.294 1.00 4.21 H new ATOM 0 HA ALA A 29 13.280 0.194 -1.913 1.00 10.44 H new ATOM 0 HB1 ALA A 29 13.313 0.164 -4.391 1.00 44.01 H new ATOM 0 HB2 ALA A 29 12.632 -1.336 -3.719 1.00 44.01 H new ATOM 0 HB3 ALA A 29 11.552 -0.096 -4.400 1.00 44.01 H new ATOM 466 N ALA A 30 10.999 2.403 -2.675 1.00 44.14 N ATOM 467 CA ALA A 30 10.728 3.825 -2.846 1.00 24.34 C ATOM 468 C ALA A 30 10.401 4.524 -1.521 1.00 41.43 C ATOM 469 O ALA A 30 9.875 5.633 -1.522 1.00 51.43 O ATOM 470 CB ALA A 30 9.600 4.024 -3.848 1.00 62.44 C ATOM 0 H ALA A 30 10.161 1.828 -2.590 1.00 44.14 H new ATOM 0 HA ALA A 30 11.639 4.286 -3.229 1.00 24.34 H new ATOM 0 HB1 ALA A 30 9.405 5.089 -3.969 1.00 62.44 H new ATOM 0 HB2 ALA A 30 9.887 3.596 -4.809 1.00 62.44 H new ATOM 0 HB3 ALA A 30 8.699 3.529 -3.485 1.00 62.44 H new ATOM 476 N LEU A 31 10.724 3.884 -0.391 1.00 14.01 N ATOM 477 CA LEU A 31 10.594 4.534 0.919 1.00 53.14 C ATOM 478 C LEU A 31 11.595 5.699 1.091 1.00 21.31 C ATOM 479 O LEU A 31 11.186 6.762 1.539 1.00 52.24 O ATOM 480 CB LEU A 31 10.691 3.531 2.088 1.00 3.04 C ATOM 481 CG LEU A 31 9.458 2.640 2.316 1.00 51.15 C ATOM 482 CD1 LEU A 31 9.689 1.703 3.491 1.00 20.24 C ATOM 483 CD2 LEU A 31 8.211 3.483 2.561 1.00 40.23 C ATOM 0 H LEU A 31 11.074 2.926 -0.356 1.00 14.01 H new ATOM 0 HA LEU A 31 9.591 4.959 0.949 1.00 53.14 H new ATOM 0 HB2 LEU A 31 11.554 2.887 1.917 1.00 3.04 H new ATOM 0 HB3 LEU A 31 10.886 4.089 3.004 1.00 3.04 H new ATOM 0 HG LEU A 31 9.302 2.048 1.414 1.00 51.15 H new ATOM 0 HD11 LEU A 31 8.807 1.080 3.638 1.00 20.24 H new ATOM 0 HD12 LEU A 31 10.551 1.069 3.286 1.00 20.24 H new ATOM 0 HD13 LEU A 31 9.875 2.288 4.392 1.00 20.24 H new ATOM 0 HD21 LEU A 31 7.354 2.828 2.719 1.00 40.23 H new ATOM 0 HD22 LEU A 31 8.360 4.105 3.444 1.00 40.23 H new ATOM 0 HD23 LEU A 31 8.026 4.119 1.696 1.00 40.23 H new ATOM 495 N PRO A 32 12.917 5.579 0.724 1.00 12.21 N ATOM 496 CA PRO A 32 13.812 6.759 0.675 1.00 15.12 C ATOM 497 C PRO A 32 13.534 7.709 -0.517 1.00 23.04 C ATOM 498 O PRO A 32 14.339 8.594 -0.813 1.00 35.01 O ATOM 499 CB PRO A 32 15.203 6.146 0.552 1.00 20.22 C ATOM 500 CG PRO A 32 14.990 4.819 -0.079 1.00 30.20 C ATOM 501 CD PRO A 32 13.669 4.331 0.423 1.00 25.03 C ATOM 0 HA PRO A 32 13.674 7.389 1.554 1.00 15.12 H new ATOM 0 HB2 PRO A 32 15.856 6.771 -0.057 1.00 20.22 H new ATOM 0 HB3 PRO A 32 15.677 6.046 1.528 1.00 20.22 H new ATOM 0 HG2 PRO A 32 14.989 4.900 -1.166 1.00 30.20 H new ATOM 0 HG3 PRO A 32 15.789 4.127 0.188 1.00 30.20 H new ATOM 0 HD2 PRO A 32 13.156 3.726 -0.325 1.00 25.03 H new ATOM 0 HD3 PRO A 32 13.784 3.710 1.311 1.00 25.03 H new ATOM 509 N PHE A 33 12.396 7.512 -1.186 1.00 62.21 N ATOM 510 CA PHE A 33 11.953 8.349 -2.289 1.00 73.32 C ATOM 511 C PHE A 33 10.547 8.890 -1.981 1.00 1.51 C ATOM 512 O PHE A 33 10.181 9.014 -0.804 1.00 62.23 O ATOM 513 CB PHE A 33 11.955 7.539 -3.603 1.00 30.44 C ATOM 514 CG PHE A 33 13.312 7.013 -3.988 1.00 43.43 C ATOM 515 CD1 PHE A 33 14.306 7.871 -4.437 1.00 73.55 C ATOM 516 CD2 PHE A 33 13.598 5.663 -3.892 1.00 10.03 C ATOM 517 CE1 PHE A 33 15.552 7.389 -4.782 1.00 11.52 C ATOM 518 CE2 PHE A 33 14.841 5.175 -4.234 1.00 53.11 C ATOM 519 CZ PHE A 33 15.819 6.039 -4.681 1.00 2.22 C ATOM 0 H PHE A 33 11.750 6.753 -0.969 1.00 62.21 H new ATOM 0 HA PHE A 33 12.636 9.190 -2.410 1.00 73.32 H new ATOM 0 HB2 PHE A 33 11.265 6.701 -3.504 1.00 30.44 H new ATOM 0 HB3 PHE A 33 11.577 8.169 -4.408 1.00 30.44 H new ATOM 0 HD1 PHE A 33 14.102 8.928 -4.517 1.00 73.55 H new ATOM 0 HD2 PHE A 33 12.836 4.981 -3.544 1.00 10.03 H new ATOM 0 HE1 PHE A 33 16.317 8.067 -5.130 1.00 11.52 H new ATOM 0 HE2 PHE A 33 15.049 4.118 -4.152 1.00 53.11 H new ATOM 0 HZ PHE A 33 16.793 5.659 -4.952 1.00 2.22 H new ATOM 529 N MET A 34 9.795 9.222 -3.056 1.00 14.31 N ATOM 530 CA MET A 34 8.399 9.711 -3.005 1.00 61.31 C ATOM 531 C MET A 34 8.279 11.102 -2.367 1.00 74.30 C ATOM 532 O MET A 34 8.478 12.122 -3.030 1.00 2.55 O ATOM 533 CB MET A 34 7.434 8.740 -2.276 1.00 12.31 C ATOM 534 CG MET A 34 7.289 7.368 -2.899 1.00 63.31 C ATOM 535 SD MET A 34 6.026 6.362 -2.090 1.00 35.51 S ATOM 536 CE MET A 34 6.675 6.231 -0.430 1.00 52.45 C ATOM 0 H MET A 34 10.153 9.155 -4.009 1.00 14.31 H new ATOM 0 HA MET A 34 8.100 9.773 -4.051 1.00 61.31 H new ATOM 0 HB2 MET A 34 7.778 8.618 -1.249 1.00 12.31 H new ATOM 0 HB3 MET A 34 6.449 9.203 -2.229 1.00 12.31 H new ATOM 0 HG2 MET A 34 7.039 7.478 -3.954 1.00 63.31 H new ATOM 0 HG3 MET A 34 8.246 6.849 -2.851 1.00 63.31 H new ATOM 0 HE1 MET A 34 6.404 5.263 -0.009 1.00 52.45 H new ATOM 0 HE2 MET A 34 7.761 6.324 -0.455 1.00 52.45 H new ATOM 0 HE3 MET A 34 6.257 7.026 0.188 1.00 52.45 H new ATOM 546 N ASP A 35 7.998 11.094 -1.062 1.00 13.43 N ATOM 547 CA ASP A 35 7.560 12.247 -0.290 1.00 43.23 C ATOM 548 C ASP A 35 7.492 11.794 1.162 1.00 52.15 C ATOM 549 O ASP A 35 7.214 10.625 1.403 1.00 41.52 O ATOM 550 CB ASP A 35 6.177 12.708 -0.796 1.00 72.12 C ATOM 551 CG ASP A 35 5.530 13.785 0.047 1.00 71.33 C ATOM 552 OD1 ASP A 35 6.121 14.869 0.196 1.00 51.00 O ATOM 553 OD2 ASP A 35 4.440 13.535 0.580 1.00 5.22 O ATOM 0 H ASP A 35 8.074 10.248 -0.497 1.00 13.43 H new ATOM 0 HA ASP A 35 8.242 13.091 -0.392 1.00 43.23 H new ATOM 0 HB2 ASP A 35 6.281 13.076 -1.817 1.00 72.12 H new ATOM 0 HB3 ASP A 35 5.512 11.845 -0.835 1.00 72.12 H new ATOM 558 N GLU A 36 7.765 12.683 2.117 1.00 43.13 N ATOM 559 CA GLU A 36 7.783 12.318 3.537 1.00 23.45 C ATOM 560 C GLU A 36 6.375 11.990 4.071 1.00 13.55 C ATOM 561 O GLU A 36 6.207 11.043 4.844 1.00 64.33 O ATOM 562 CB GLU A 36 8.436 13.447 4.347 1.00 72.42 C ATOM 563 CG GLU A 36 8.531 13.180 5.841 1.00 5.22 C ATOM 564 CD GLU A 36 9.472 14.129 6.550 1.00 52.12 C ATOM 565 OE1 GLU A 36 10.695 13.880 6.526 1.00 34.22 O ATOM 566 OE2 GLU A 36 9.000 15.122 7.132 1.00 53.24 O ATOM 0 H GLU A 36 7.977 13.664 1.934 1.00 43.13 H new ATOM 0 HA GLU A 36 8.373 11.408 3.648 1.00 23.45 H new ATOM 0 HB2 GLU A 36 9.439 13.622 3.958 1.00 72.42 H new ATOM 0 HB3 GLU A 36 7.868 14.364 4.190 1.00 72.42 H new ATOM 0 HG2 GLU A 36 7.538 13.263 6.284 1.00 5.22 H new ATOM 0 HG3 GLU A 36 8.867 12.156 6.001 1.00 5.22 H new ATOM 573 N ASP A 37 5.372 12.746 3.613 1.00 32.11 N ATOM 574 CA ASP A 37 3.974 12.545 4.023 1.00 54.42 C ATOM 575 C ASP A 37 3.437 11.216 3.483 1.00 74.02 C ATOM 576 O ASP A 37 2.805 10.439 4.208 1.00 73.25 O ATOM 577 CB ASP A 37 3.114 13.710 3.517 1.00 52.34 C ATOM 578 CG ASP A 37 1.637 13.590 3.865 1.00 42.24 C ATOM 579 OD1 ASP A 37 1.243 13.984 4.981 1.00 52.20 O ATOM 580 OD2 ASP A 37 0.864 13.120 3.009 1.00 53.34 O ATOM 0 H ASP A 37 5.503 13.511 2.951 1.00 32.11 H new ATOM 0 HA ASP A 37 3.929 12.513 5.112 1.00 54.42 H new ATOM 0 HB2 ASP A 37 3.500 14.640 3.934 1.00 52.34 H new ATOM 0 HB3 ASP A 37 3.217 13.779 2.434 1.00 52.34 H new ATOM 585 N MET A 38 3.721 10.964 2.208 1.00 31.44 N ATOM 586 CA MET A 38 3.279 9.753 1.528 1.00 45.32 C ATOM 587 C MET A 38 4.068 8.515 1.992 1.00 23.30 C ATOM 588 O MET A 38 3.576 7.405 1.879 1.00 31.25 O ATOM 589 CB MET A 38 3.337 9.930 0.004 1.00 64.21 C ATOM 590 CG MET A 38 2.316 9.069 -0.731 1.00 0.34 C ATOM 591 SD MET A 38 2.075 9.536 -2.460 1.00 22.00 S ATOM 592 CE MET A 38 3.648 9.081 -3.178 1.00 45.30 C ATOM 0 H MET A 38 4.264 11.595 1.618 1.00 31.44 H new ATOM 0 HA MET A 38 2.238 9.580 1.802 1.00 45.32 H new ATOM 0 HB2 MET A 38 3.166 10.978 -0.242 1.00 64.21 H new ATOM 0 HB3 MET A 38 4.338 9.679 -0.348 1.00 64.21 H new ATOM 0 HG2 MET A 38 2.635 8.028 -0.687 1.00 0.34 H new ATOM 0 HG3 MET A 38 1.360 9.132 -0.211 1.00 0.34 H new ATOM 0 HE1 MET A 38 4.137 9.970 -3.576 1.00 45.30 H new ATOM 0 HE2 MET A 38 4.281 8.631 -2.413 1.00 45.30 H new ATOM 0 HE3 MET A 38 3.487 8.364 -3.983 1.00 45.30 H new ATOM 602 N ARG A 39 5.292 8.719 2.500 1.00 60.54 N ATOM 603 CA ARG A 39 6.099 7.640 3.100 1.00 23.40 C ATOM 604 C ARG A 39 5.499 7.156 4.427 1.00 55.10 C ATOM 605 O ARG A 39 5.488 5.954 4.697 1.00 35.54 O ATOM 606 CB ARG A 39 7.540 8.112 3.321 1.00 3.13 C ATOM 607 CG ARG A 39 8.442 7.082 3.983 1.00 32.30 C ATOM 608 CD ARG A 39 9.855 7.595 4.167 1.00 20.03 C ATOM 609 NE ARG A 39 9.953 8.759 5.050 1.00 24.31 N ATOM 610 CZ ARG A 39 10.657 9.855 4.756 1.00 12.23 C ATOM 611 NH1 ARG A 39 11.155 10.035 3.534 1.00 51.30 N ATOM 612 NH2 ARG A 39 10.837 10.783 5.676 1.00 5.23 N ATOM 0 H ARG A 39 5.751 9.630 2.508 1.00 60.54 H new ATOM 0 HA ARG A 39 6.096 6.802 2.403 1.00 23.40 H new ATOM 0 HB2 ARG A 39 7.970 8.390 2.359 1.00 3.13 H new ATOM 0 HB3 ARG A 39 7.525 9.012 3.935 1.00 3.13 H new ATOM 0 HG2 ARG A 39 8.027 6.808 4.953 1.00 32.30 H new ATOM 0 HG3 ARG A 39 8.462 6.176 3.377 1.00 32.30 H new ATOM 0 HD2 ARG A 39 10.473 6.793 4.570 1.00 20.03 H new ATOM 0 HD3 ARG A 39 10.267 7.855 3.192 1.00 20.03 H new ATOM 0 HE ARG A 39 9.455 8.731 5.940 1.00 24.31 H new ATOM 0 HH11 ARG A 39 11.000 9.332 2.812 1.00 51.30 H new ATOM 0 HH12 ARG A 39 11.691 10.876 3.321 1.00 51.30 H new ATOM 0 HH21 ARG A 39 10.439 10.662 6.607 1.00 5.23 H new ATOM 0 HH22 ARG A 39 11.374 11.622 5.456 1.00 5.23 H new ATOM 626 N GLU A 40 4.994 8.092 5.239 1.00 75.11 N ATOM 627 CA GLU A 40 4.271 7.758 6.482 1.00 1.24 C ATOM 628 C GLU A 40 3.008 6.943 6.186 1.00 33.03 C ATOM 629 O GLU A 40 2.650 6.033 6.933 1.00 54.04 O ATOM 630 CB GLU A 40 3.884 9.037 7.232 1.00 52.22 C ATOM 631 CG GLU A 40 5.056 9.840 7.768 1.00 70.42 C ATOM 632 CD GLU A 40 5.842 9.106 8.837 1.00 61.34 C ATOM 633 OE1 GLU A 40 5.303 8.899 9.944 1.00 2.10 O ATOM 634 OE2 GLU A 40 6.998 8.729 8.577 1.00 40.04 O ATOM 0 H GLU A 40 5.071 9.093 5.060 1.00 75.11 H new ATOM 0 HA GLU A 40 4.937 7.158 7.101 1.00 1.24 H new ATOM 0 HB2 GLU A 40 3.302 9.672 6.563 1.00 52.22 H new ATOM 0 HB3 GLU A 40 3.233 8.770 8.065 1.00 52.22 H new ATOM 0 HG2 GLU A 40 5.723 10.092 6.944 1.00 70.42 H new ATOM 0 HG3 GLU A 40 4.687 10.780 8.178 1.00 70.42 H new ATOM 641 N LEU A 41 2.363 7.279 5.072 1.00 64.01 N ATOM 642 CA LEU A 41 1.191 6.565 4.587 1.00 35.14 C ATOM 643 C LEU A 41 1.573 5.183 4.048 1.00 14.02 C ATOM 644 O LEU A 41 0.868 4.222 4.277 1.00 41.13 O ATOM 645 CB LEU A 41 0.524 7.396 3.483 1.00 72.31 C ATOM 646 CG LEU A 41 -0.851 6.925 3.020 1.00 32.15 C ATOM 647 CD1 LEU A 41 -1.877 7.087 4.131 1.00 13.45 C ATOM 648 CD2 LEU A 41 -1.279 7.692 1.774 1.00 30.33 C ATOM 0 H LEU A 41 2.643 8.060 4.478 1.00 64.01 H new ATOM 0 HA LEU A 41 0.496 6.419 5.414 1.00 35.14 H new ATOM 0 HB2 LEU A 41 0.433 8.423 3.836 1.00 72.31 H new ATOM 0 HB3 LEU A 41 1.188 7.413 2.619 1.00 72.31 H new ATOM 0 HG LEU A 41 -0.789 5.866 2.770 1.00 32.15 H new ATOM 0 HD11 LEU A 41 -2.851 6.745 3.780 1.00 13.45 H new ATOM 0 HD12 LEU A 41 -1.575 6.495 4.995 1.00 13.45 H new ATOM 0 HD13 LEU A 41 -1.942 8.137 4.416 1.00 13.45 H new ATOM 0 HD21 LEU A 41 -2.262 7.346 1.454 1.00 30.33 H new ATOM 0 HD22 LEU A 41 -1.325 8.757 2.000 1.00 30.33 H new ATOM 0 HD23 LEU A 41 -0.557 7.522 0.976 1.00 30.33 H new ATOM 660 N ALA A 42 2.712 5.100 3.359 1.00 70.24 N ATOM 661 CA ALA A 42 3.200 3.853 2.758 1.00 3.33 C ATOM 662 C ALA A 42 3.578 2.814 3.807 1.00 50.32 C ATOM 663 O ALA A 42 3.410 1.623 3.595 1.00 3.32 O ATOM 664 CB ALA A 42 4.387 4.147 1.861 1.00 51.15 C ATOM 0 H ALA A 42 3.327 5.898 3.200 1.00 70.24 H new ATOM 0 HA ALA A 42 2.386 3.431 2.168 1.00 3.33 H new ATOM 0 HB1 ALA A 42 4.746 3.219 1.417 1.00 51.15 H new ATOM 0 HB2 ALA A 42 4.084 4.834 1.071 1.00 51.15 H new ATOM 0 HB3 ALA A 42 5.185 4.600 2.450 1.00 51.15 H new ATOM 670 N LYS A 43 4.055 3.304 4.938 1.00 52.05 N ATOM 671 CA LYS A 43 4.439 2.485 6.078 1.00 63.00 C ATOM 672 C LYS A 43 3.227 1.757 6.702 1.00 2.44 C ATOM 673 O LYS A 43 3.299 0.555 6.975 1.00 53.31 O ATOM 674 CB LYS A 43 5.143 3.415 7.071 1.00 14.15 C ATOM 675 CG LYS A 43 5.526 2.814 8.414 1.00 15.32 C ATOM 676 CD LYS A 43 6.395 3.774 9.222 1.00 24.21 C ATOM 677 CE LYS A 43 5.758 5.151 9.380 1.00 74.42 C ATOM 678 NZ LYS A 43 6.574 6.052 10.235 1.00 53.45 N ATOM 0 H LYS A 43 4.190 4.303 5.094 1.00 52.05 H new ATOM 0 HA LYS A 43 5.113 1.685 5.771 1.00 63.00 H new ATOM 0 HB2 LYS A 43 6.048 3.796 6.598 1.00 14.15 H new ATOM 0 HB3 LYS A 43 4.494 4.272 7.254 1.00 14.15 H new ATOM 0 HG2 LYS A 43 4.625 2.573 8.978 1.00 15.32 H new ATOM 0 HG3 LYS A 43 6.063 1.878 8.257 1.00 15.32 H new ATOM 0 HD2 LYS A 43 6.580 3.348 10.208 1.00 24.21 H new ATOM 0 HD3 LYS A 43 7.364 3.880 8.734 1.00 24.21 H new ATOM 0 HE2 LYS A 43 5.628 5.604 8.397 1.00 74.42 H new ATOM 0 HE3 LYS A 43 4.764 5.042 9.814 1.00 74.42 H new ATOM 0 HZ1 LYS A 43 6.095 6.970 10.328 1.00 53.45 H new ATOM 0 HZ2 LYS A 43 6.691 5.625 11.176 1.00 53.45 H new ATOM 0 HZ3 LYS A 43 7.508 6.192 9.800 1.00 53.45 H new ATOM 692 N ARG A 44 2.114 2.474 6.884 1.00 13.44 N ATOM 693 CA ARG A 44 0.893 1.885 7.465 1.00 12.41 C ATOM 694 C ARG A 44 0.071 1.082 6.442 1.00 41.44 C ATOM 695 O ARG A 44 -0.702 0.200 6.813 1.00 14.12 O ATOM 696 CB ARG A 44 0.020 2.962 8.138 1.00 13.24 C ATOM 697 CG ARG A 44 -0.324 4.157 7.263 1.00 72.12 C ATOM 698 CD ARG A 44 -1.102 5.204 8.037 1.00 3.24 C ATOM 699 NE ARG A 44 -2.467 4.772 8.327 1.00 74.31 N ATOM 700 CZ ARG A 44 -3.163 5.101 9.420 1.00 50.13 C ATOM 701 NH1 ARG A 44 -2.621 5.846 10.379 1.00 62.03 N ATOM 702 NH2 ARG A 44 -4.414 4.677 9.540 1.00 3.23 N ATOM 0 H ARG A 44 2.028 3.461 6.640 1.00 13.44 H new ATOM 0 HA ARG A 44 1.227 1.180 8.226 1.00 12.41 H new ATOM 0 HB2 ARG A 44 -0.908 2.498 8.472 1.00 13.24 H new ATOM 0 HB3 ARG A 44 0.536 3.321 9.029 1.00 13.24 H new ATOM 0 HG2 ARG A 44 0.592 4.598 6.871 1.00 72.12 H new ATOM 0 HG3 ARG A 44 -0.910 3.826 6.406 1.00 72.12 H new ATOM 0 HD2 ARG A 44 -0.585 5.422 8.972 1.00 3.24 H new ATOM 0 HD3 ARG A 44 -1.130 6.131 7.464 1.00 3.24 H new ATOM 0 HE ARG A 44 -2.925 4.172 7.641 1.00 74.31 H new ATOM 0 HH11 ARG A 44 -1.660 6.176 10.287 1.00 62.03 H new ATOM 0 HH12 ARG A 44 -3.166 6.088 11.206 1.00 62.03 H new ATOM 0 HH21 ARG A 44 -4.832 4.108 8.804 1.00 3.23 H new ATOM 0 HH22 ARG A 44 -4.958 4.920 10.368 1.00 3.23 H new ATOM 716 N THR A 45 0.263 1.373 5.159 1.00 15.55 N ATOM 717 CA THR A 45 -0.448 0.678 4.095 1.00 63.24 C ATOM 718 C THR A 45 0.266 -0.643 3.727 1.00 54.30 C ATOM 719 O THR A 45 -0.368 -1.600 3.284 1.00 31.12 O ATOM 720 CB THR A 45 -0.646 1.620 2.875 1.00 72.32 C ATOM 721 OG1 THR A 45 -1.327 2.803 3.304 1.00 12.44 O ATOM 722 CG2 THR A 45 -1.480 0.987 1.784 1.00 0.41 C ATOM 0 H THR A 45 0.910 2.090 4.831 1.00 15.55 H new ATOM 0 HA THR A 45 -1.441 0.401 4.448 1.00 63.24 H new ATOM 0 HB THR A 45 0.344 1.838 2.475 1.00 72.32 H new ATOM 0 HG1 THR A 45 -0.683 3.425 3.702 1.00 12.44 H new ATOM 0 HG21 THR A 45 -1.587 1.687 0.956 1.00 0.41 H new ATOM 0 HG22 THR A 45 -0.989 0.080 1.431 1.00 0.41 H new ATOM 0 HG23 THR A 45 -2.465 0.737 2.178 1.00 0.41 H new ATOM 730 N LEU A 46 1.584 -0.702 3.941 1.00 73.31 N ATOM 731 CA LEU A 46 2.326 -1.970 3.876 1.00 20.00 C ATOM 732 C LEU A 46 1.927 -2.914 5.001 1.00 72.25 C ATOM 733 O LEU A 46 1.902 -4.128 4.815 1.00 64.53 O ATOM 734 CB LEU A 46 3.831 -1.748 3.975 1.00 31.23 C ATOM 735 CG LEU A 46 4.528 -1.269 2.712 1.00 60.34 C ATOM 736 CD1 LEU A 46 5.996 -1.079 3.006 1.00 34.04 C ATOM 737 CD2 LEU A 46 4.343 -2.261 1.572 1.00 61.44 C ATOM 0 H LEU A 46 2.160 0.110 4.160 1.00 73.31 H new ATOM 0 HA LEU A 46 2.075 -2.411 2.911 1.00 20.00 H new ATOM 0 HB2 LEU A 46 4.018 -1.021 4.765 1.00 31.23 H new ATOM 0 HB3 LEU A 46 4.295 -2.684 4.287 1.00 31.23 H new ATOM 0 HG LEU A 46 4.086 -0.323 2.400 1.00 60.34 H new ATOM 0 HD11 LEU A 46 6.506 -0.735 2.106 1.00 34.04 H new ATOM 0 HD12 LEU A 46 6.116 -0.338 3.796 1.00 34.04 H new ATOM 0 HD13 LEU A 46 6.428 -2.026 3.328 1.00 34.04 H new ATOM 0 HD21 LEU A 46 4.852 -1.892 0.682 1.00 61.44 H new ATOM 0 HD22 LEU A 46 4.764 -3.225 1.857 1.00 61.44 H new ATOM 0 HD23 LEU A 46 3.280 -2.377 1.360 1.00 61.44 H new ATOM 749 N ALA A 47 1.605 -2.339 6.159 1.00 11.15 N ATOM 750 CA ALA A 47 1.243 -3.112 7.338 1.00 4.35 C ATOM 751 C ALA A 47 -0.153 -3.727 7.221 1.00 44.53 C ATOM 752 O ALA A 47 -0.460 -4.701 7.907 1.00 42.22 O ATOM 753 CB ALA A 47 1.339 -2.244 8.578 1.00 33.31 C ATOM 0 H ALA A 47 1.589 -1.329 6.302 1.00 11.15 H new ATOM 0 HA ALA A 47 1.950 -3.938 7.419 1.00 4.35 H new ATOM 0 HB1 ALA A 47 1.066 -2.831 9.455 1.00 33.31 H new ATOM 0 HB2 ALA A 47 2.360 -1.879 8.689 1.00 33.31 H new ATOM 0 HB3 ALA A 47 0.660 -1.397 8.483 1.00 33.31 H new ATOM 759 N LYS A 48 -0.990 -3.175 6.339 1.00 22.41 N ATOM 760 CA LYS A 48 -2.325 -3.710 6.138 1.00 22.50 C ATOM 761 C LYS A 48 -2.332 -4.832 5.093 1.00 62.23 C ATOM 762 O LYS A 48 -3.201 -5.689 5.137 1.00 35.52 O ATOM 763 CB LYS A 48 -3.343 -2.589 5.812 1.00 14.11 C ATOM 764 CG LYS A 48 -3.242 -1.935 4.439 1.00 53.44 C ATOM 765 CD LYS A 48 -4.202 -2.556 3.434 1.00 61.23 C ATOM 766 CE LYS A 48 -4.175 -1.835 2.098 1.00 21.50 C ATOM 767 NZ LYS A 48 -4.662 -0.426 2.187 1.00 63.23 N ATOM 0 H LYS A 48 -0.764 -2.366 5.761 1.00 22.41 H new ATOM 0 HA LYS A 48 -2.646 -4.159 7.078 1.00 22.50 H new ATOM 0 HB2 LYS A 48 -4.346 -3.003 5.916 1.00 14.11 H new ATOM 0 HB3 LYS A 48 -3.240 -1.809 6.566 1.00 14.11 H new ATOM 0 HG2 LYS A 48 -3.453 -0.869 4.530 1.00 53.44 H new ATOM 0 HG3 LYS A 48 -2.221 -2.028 4.069 1.00 53.44 H new ATOM 0 HD2 LYS A 48 -3.942 -3.604 3.285 1.00 61.23 H new ATOM 0 HD3 LYS A 48 -5.214 -2.533 3.838 1.00 61.23 H new ATOM 0 HE2 LYS A 48 -3.156 -1.838 1.710 1.00 21.50 H new ATOM 0 HE3 LYS A 48 -4.790 -2.382 1.383 1.00 21.50 H new ATOM 0 HZ1 LYS A 48 -4.404 0.086 1.319 1.00 63.23 H new ATOM 0 HZ2 LYS A 48 -5.696 -0.422 2.297 1.00 63.23 H new ATOM 0 HZ3 LYS A 48 -4.225 0.041 3.007 1.00 63.23 H new ATOM 781 N ILE A 49 -1.362 -4.832 4.161 1.00 74.41 N ATOM 782 CA ILE A 49 -1.288 -5.890 3.142 1.00 74.14 C ATOM 783 C ILE A 49 -0.386 -7.044 3.567 1.00 21.20 C ATOM 784 O ILE A 49 -0.406 -8.096 2.931 1.00 4.44 O ATOM 785 CB ILE A 49 -0.830 -5.386 1.742 1.00 53.44 C ATOM 786 CG1 ILE A 49 0.421 -4.497 1.839 1.00 62.23 C ATOM 787 CG2 ILE A 49 -1.965 -4.663 1.029 1.00 2.44 C ATOM 788 CD1 ILE A 49 1.010 -4.093 0.503 1.00 4.33 C ATOM 0 H ILE A 49 -0.631 -4.124 4.093 1.00 74.41 H new ATOM 0 HA ILE A 49 -2.316 -6.242 3.053 1.00 74.14 H new ATOM 0 HB ILE A 49 -0.559 -6.260 1.150 1.00 53.44 H new ATOM 0 HG12 ILE A 49 0.168 -3.596 2.398 1.00 62.23 H new ATOM 0 HG13 ILE A 49 1.183 -5.025 2.413 1.00 62.23 H new ATOM 0 HG21 ILE A 49 -1.622 -4.320 0.053 1.00 2.44 H new ATOM 0 HG22 ILE A 49 -2.806 -5.345 0.899 1.00 2.44 H new ATOM 0 HG23 ILE A 49 -2.281 -3.806 1.624 1.00 2.44 H new ATOM 0 HD11 ILE A 49 1.888 -3.468 0.666 1.00 4.33 H new ATOM 0 HD12 ILE A 49 1.298 -4.986 -0.052 1.00 4.33 H new ATOM 0 HD13 ILE A 49 0.268 -3.534 -0.068 1.00 4.33 H new ATOM 800 N ALA A 50 0.432 -6.827 4.608 1.00 51.20 N ATOM 801 CA ALA A 50 1.288 -7.874 5.184 1.00 1.30 C ATOM 802 C ALA A 50 0.529 -9.148 5.650 1.00 74.21 C ATOM 803 O ALA A 50 0.977 -10.245 5.315 1.00 34.44 O ATOM 804 CB ALA A 50 2.154 -7.302 6.306 1.00 40.22 C ATOM 0 H ALA A 50 0.518 -5.923 5.073 1.00 51.20 H new ATOM 0 HA ALA A 50 1.928 -8.213 4.369 1.00 1.30 H new ATOM 0 HB1 ALA A 50 2.781 -8.092 6.720 1.00 40.22 H new ATOM 0 HB2 ALA A 50 2.786 -6.508 5.909 1.00 40.22 H new ATOM 0 HB3 ALA A 50 1.514 -6.898 7.090 1.00 40.22 H new ATOM 810 N PRO A 51 -0.608 -9.077 6.429 1.00 62.34 N ATOM 811 CA PRO A 51 -1.370 -10.287 6.771 1.00 20.34 C ATOM 812 C PRO A 51 -2.324 -10.761 5.659 1.00 24.13 C ATOM 813 O PRO A 51 -2.998 -11.782 5.809 1.00 25.21 O ATOM 814 CB PRO A 51 -2.149 -9.874 8.016 1.00 61.13 C ATOM 815 CG PRO A 51 -2.366 -8.413 7.873 1.00 11.40 C ATOM 816 CD PRO A 51 -1.203 -7.879 7.083 1.00 24.50 C ATOM 0 HA PRO A 51 -0.707 -11.139 6.921 1.00 20.34 H new ATOM 0 HB2 PRO A 51 -3.097 -10.408 8.083 1.00 61.13 H new ATOM 0 HB3 PRO A 51 -1.590 -10.102 8.924 1.00 61.13 H new ATOM 0 HG2 PRO A 51 -3.307 -8.210 7.362 1.00 11.40 H new ATOM 0 HG3 PRO A 51 -2.424 -7.933 8.850 1.00 11.40 H new ATOM 0 HD2 PRO A 51 -1.529 -7.146 6.345 1.00 24.50 H new ATOM 0 HD3 PRO A 51 -0.480 -7.381 7.730 1.00 24.50 H new ATOM 824 N LEU A 52 -2.374 -10.024 4.545 1.00 64.24 N ATOM 825 CA LEU A 52 -3.196 -10.411 3.403 1.00 61.11 C ATOM 826 C LEU A 52 -2.400 -11.352 2.509 1.00 61.12 C ATOM 827 O LEU A 52 -1.171 -11.269 2.448 1.00 72.15 O ATOM 828 CB LEU A 52 -3.639 -9.196 2.566 1.00 53.32 C ATOM 829 CG LEU A 52 -4.352 -8.052 3.299 1.00 72.11 C ATOM 830 CD1 LEU A 52 -4.718 -6.960 2.311 1.00 62.41 C ATOM 831 CD2 LEU A 52 -5.598 -8.524 4.025 1.00 13.14 C ATOM 0 H LEU A 52 -1.854 -9.157 4.413 1.00 64.24 H new ATOM 0 HA LEU A 52 -4.090 -10.899 3.792 1.00 61.11 H new ATOM 0 HB2 LEU A 52 -2.756 -8.784 2.078 1.00 53.32 H new ATOM 0 HB3 LEU A 52 -4.301 -9.554 1.777 1.00 53.32 H new ATOM 0 HG LEU A 52 -3.663 -7.663 4.049 1.00 72.11 H new ATOM 0 HD11 LEU A 52 -5.224 -6.150 2.835 1.00 62.41 H new ATOM 0 HD12 LEU A 52 -3.813 -6.578 1.839 1.00 62.41 H new ATOM 0 HD13 LEU A 52 -5.380 -7.367 1.547 1.00 62.41 H new ATOM 0 HD21 LEU A 52 -6.068 -7.679 4.528 1.00 13.14 H new ATOM 0 HD22 LEU A 52 -6.297 -8.953 3.307 1.00 13.14 H new ATOM 0 HD23 LEU A 52 -5.326 -9.280 4.762 1.00 13.14 H new ATOM 843 N THR A 53 -3.096 -12.262 1.840 1.00 60.02 N ATOM 844 CA THR A 53 -2.462 -13.085 0.819 1.00 75.24 C ATOM 845 C THR A 53 -2.687 -12.432 -0.563 1.00 35.42 C ATOM 846 O THR A 53 -3.336 -11.385 -0.656 1.00 75.02 O ATOM 847 CB THR A 53 -2.936 -14.580 0.883 1.00 14.05 C ATOM 848 OG1 THR A 53 -2.049 -15.422 0.133 1.00 75.22 O ATOM 849 CG2 THR A 53 -4.356 -14.784 0.369 1.00 3.41 C ATOM 0 H THR A 53 -4.089 -12.448 1.984 1.00 60.02 H new ATOM 0 HA THR A 53 -1.389 -13.128 1.005 1.00 75.24 H new ATOM 0 HB THR A 53 -2.922 -14.851 1.939 1.00 14.05 H new ATOM 0 HG1 THR A 53 -2.358 -16.351 0.185 1.00 75.22 H new ATOM 0 HG21 THR A 53 -4.621 -15.839 0.441 1.00 3.41 H new ATOM 0 HG22 THR A 53 -5.049 -14.194 0.969 1.00 3.41 H new ATOM 0 HG23 THR A 53 -4.416 -14.465 -0.672 1.00 3.41 H new ATOM 857 N GLU A 54 -2.143 -13.030 -1.622 1.00 15.21 N ATOM 858 CA GLU A 54 -2.163 -12.423 -2.951 1.00 21.44 C ATOM 859 C GLU A 54 -3.557 -12.501 -3.585 1.00 3.12 C ATOM 860 O GLU A 54 -4.016 -11.549 -4.213 1.00 71.10 O ATOM 861 CB GLU A 54 -1.125 -13.112 -3.848 1.00 73.15 C ATOM 862 CG GLU A 54 -0.837 -12.361 -5.134 1.00 21.05 C ATOM 863 CD GLU A 54 -0.367 -10.953 -4.858 1.00 70.55 C ATOM 864 OE1 GLU A 54 0.674 -10.798 -4.197 1.00 42.21 O ATOM 865 OE2 GLU A 54 -1.062 -10.007 -5.252 1.00 33.34 O ATOM 0 H GLU A 54 -1.681 -13.939 -1.584 1.00 15.21 H new ATOM 0 HA GLU A 54 -1.910 -11.368 -2.849 1.00 21.44 H new ATOM 0 HB2 GLU A 54 -0.196 -13.229 -3.290 1.00 73.15 H new ATOM 0 HB3 GLU A 54 -1.478 -14.114 -4.094 1.00 73.15 H new ATOM 0 HG2 GLU A 54 -0.077 -12.894 -5.706 1.00 21.05 H new ATOM 0 HG3 GLU A 54 -1.737 -12.332 -5.749 1.00 21.05 H new ATOM 872 N ASN A 55 -4.234 -13.628 -3.372 1.00 1.11 N ATOM 873 CA ASN A 55 -5.592 -13.841 -3.881 1.00 70.03 C ATOM 874 C ASN A 55 -6.610 -12.994 -3.105 1.00 53.33 C ATOM 875 O ASN A 55 -7.633 -12.580 -3.648 1.00 64.40 O ATOM 876 CB ASN A 55 -5.951 -15.329 -3.803 1.00 1.25 C ATOM 877 CG ASN A 55 -7.098 -15.727 -4.729 1.00 4.31 C ATOM 878 OD1 ASN A 55 -7.180 -15.096 -5.894 1.00 53.34 O flip ATOM 879 ND2 ASN A 55 -7.877 -16.622 -4.415 1.00 73.02 N flip ATOM 0 H ASN A 55 -3.861 -14.417 -2.844 1.00 1.11 H new ATOM 0 HA ASN A 55 -5.625 -13.525 -4.924 1.00 70.03 H new ATOM 0 HB2 ASN A 55 -5.070 -15.921 -4.053 1.00 1.25 H new ATOM 0 HB3 ASN A 55 -6.221 -15.576 -2.776 1.00 1.25 H new ATOM 0 HD21 ASN A 55 -7.784 -17.085 -3.511 1.00 73.02 H new ATOM 0 HD22 ASN A 55 -8.617 -16.903 -5.058 1.00 73.02 H new ATOM 886 N GLU A 56 -6.302 -12.732 -1.835 1.00 22.13 N ATOM 887 CA GLU A 56 -7.113 -11.873 -0.976 1.00 73.00 C ATOM 888 C GLU A 56 -6.987 -10.398 -1.388 1.00 15.20 C ATOM 889 O GLU A 56 -7.939 -9.628 -1.252 1.00 72.12 O ATOM 890 CB GLU A 56 -6.671 -12.077 0.471 1.00 44.24 C ATOM 891 CG GLU A 56 -7.483 -11.328 1.508 1.00 14.22 C ATOM 892 CD GLU A 56 -7.084 -11.674 2.926 1.00 2.25 C ATOM 893 OE1 GLU A 56 -5.937 -12.114 3.145 1.00 23.41 O ATOM 894 OE2 GLU A 56 -7.915 -11.500 3.836 1.00 23.55 O ATOM 0 H GLU A 56 -5.477 -13.113 -1.371 1.00 22.13 H new ATOM 0 HA GLU A 56 -8.164 -12.143 -1.080 1.00 73.00 H new ATOM 0 HB2 GLU A 56 -6.714 -13.142 0.700 1.00 44.24 H new ATOM 0 HB3 GLU A 56 -5.628 -11.773 0.561 1.00 44.24 H new ATOM 0 HG2 GLU A 56 -7.362 -10.256 1.353 1.00 14.22 H new ATOM 0 HG3 GLU A 56 -8.540 -11.553 1.367 1.00 14.22 H new ATOM 901 N TYR A 57 -5.819 -10.016 -1.920 1.00 15.20 N ATOM 902 CA TYR A 57 -5.630 -8.675 -2.466 1.00 2.31 C ATOM 903 C TYR A 57 -6.344 -8.549 -3.816 1.00 43.04 C ATOM 904 O TYR A 57 -6.784 -7.472 -4.164 1.00 32.34 O ATOM 905 CB TYR A 57 -4.133 -8.319 -2.604 1.00 72.25 C ATOM 906 CG TYR A 57 -3.868 -6.893 -3.086 1.00 72.52 C ATOM 907 CD1 TYR A 57 -3.765 -5.834 -2.189 1.00 53.33 C ATOM 908 CD2 TYR A 57 -3.734 -6.611 -4.445 1.00 3.53 C ATOM 909 CE1 TYR A 57 -3.543 -4.543 -2.636 1.00 51.53 C ATOM 910 CE2 TYR A 57 -3.512 -5.327 -4.891 1.00 32.43 C ATOM 911 CZ TYR A 57 -3.418 -4.301 -3.986 1.00 12.31 C ATOM 912 OH TYR A 57 -3.206 -3.020 -4.435 1.00 55.53 O ATOM 0 H TYR A 57 -4.997 -10.617 -1.982 1.00 15.20 H new ATOM 0 HA TYR A 57 -6.069 -7.964 -1.766 1.00 2.31 H new ATOM 0 HB2 TYR A 57 -3.647 -8.460 -1.638 1.00 72.25 H new ATOM 0 HB3 TYR A 57 -3.668 -9.018 -3.300 1.00 72.25 H new ATOM 0 HD1 TYR A 57 -3.860 -6.022 -1.130 1.00 53.33 H new ATOM 0 HD2 TYR A 57 -3.806 -7.415 -5.162 1.00 3.53 H new ATOM 0 HE1 TYR A 57 -3.468 -3.729 -1.930 1.00 51.53 H new ATOM 0 HE2 TYR A 57 -3.412 -5.129 -5.948 1.00 32.43 H new ATOM 0 HH TYR A 57 -3.286 -2.998 -5.411 1.00 55.53 H new ATOM 922 N ALA A 58 -6.495 -9.658 -4.553 1.00 45.31 N ATOM 923 CA ALA A 58 -7.218 -9.653 -5.834 1.00 71.05 C ATOM 924 C ALA A 58 -8.727 -9.423 -5.635 1.00 2.51 C ATOM 925 O ALA A 58 -9.422 -8.975 -6.550 1.00 65.53 O ATOM 926 CB ALA A 58 -6.969 -10.951 -6.587 1.00 63.13 C ATOM 0 H ALA A 58 -6.126 -10.570 -4.285 1.00 45.31 H new ATOM 0 HA ALA A 58 -6.836 -8.822 -6.427 1.00 71.05 H new ATOM 0 HB1 ALA A 58 -7.510 -10.933 -7.533 1.00 63.13 H new ATOM 0 HB2 ALA A 58 -5.902 -11.060 -6.782 1.00 63.13 H new ATOM 0 HB3 ALA A 58 -7.316 -11.792 -5.987 1.00 63.13 H new ATOM 932 N GLU A 59 -9.209 -9.722 -4.426 1.00 34.12 N ATOM 933 CA GLU A 59 -10.581 -9.420 -4.016 1.00 14.22 C ATOM 934 C GLU A 59 -10.793 -7.915 -3.811 1.00 60.43 C ATOM 935 O GLU A 59 -11.855 -7.379 -4.136 1.00 20.21 O ATOM 936 CB GLU A 59 -10.904 -10.150 -2.711 1.00 30.20 C ATOM 937 CG GLU A 59 -11.007 -11.656 -2.842 1.00 71.21 C ATOM 938 CD GLU A 59 -12.222 -12.079 -3.639 1.00 21.40 C ATOM 939 OE1 GLU A 59 -13.353 -11.885 -3.145 1.00 2.41 O ATOM 940 OE2 GLU A 59 -12.055 -12.598 -4.759 1.00 71.10 O ATOM 0 H GLU A 59 -8.656 -10.182 -3.702 1.00 34.12 H new ATOM 0 HA GLU A 59 -11.244 -9.756 -4.813 1.00 14.22 H new ATOM 0 HB2 GLU A 59 -10.134 -9.914 -1.977 1.00 30.20 H new ATOM 0 HB3 GLU A 59 -11.846 -9.767 -2.319 1.00 30.20 H new ATOM 0 HG2 GLU A 59 -10.107 -12.039 -3.323 1.00 71.21 H new ATOM 0 HG3 GLU A 59 -11.052 -12.103 -1.849 1.00 71.21 H new ATOM 947 N LEU A 60 -9.775 -7.247 -3.268 1.00 34.12 N ATOM 948 CA LEU A 60 -9.854 -5.826 -2.936 1.00 71.22 C ATOM 949 C LEU A 60 -9.517 -4.968 -4.150 1.00 14.01 C ATOM 950 O LEU A 60 -10.296 -4.092 -4.537 1.00 44.31 O ATOM 951 CB LEU A 60 -8.879 -5.477 -1.796 1.00 53.51 C ATOM 952 CG LEU A 60 -8.790 -6.470 -0.626 1.00 74.11 C ATOM 953 CD1 LEU A 60 -7.822 -5.949 0.422 1.00 54.12 C ATOM 954 CD2 LEU A 60 -10.149 -6.732 0.000 1.00 33.33 C ATOM 0 H LEU A 60 -8.876 -7.675 -3.047 1.00 34.12 H new ATOM 0 HA LEU A 60 -10.876 -5.620 -2.617 1.00 71.22 H new ATOM 0 HB2 LEU A 60 -7.883 -5.367 -2.224 1.00 53.51 H new ATOM 0 HB3 LEU A 60 -9.162 -4.504 -1.394 1.00 53.51 H new ATOM 0 HG LEU A 60 -8.424 -7.418 -1.022 1.00 74.11 H new ATOM 0 HD11 LEU A 60 -7.764 -6.658 1.248 1.00 54.12 H new ATOM 0 HD12 LEU A 60 -6.834 -5.829 -0.023 1.00 54.12 H new ATOM 0 HD13 LEU A 60 -8.172 -4.986 0.794 1.00 54.12 H new ATOM 0 HD21 LEU A 60 -10.041 -7.439 0.823 1.00 33.33 H new ATOM 0 HD22 LEU A 60 -10.562 -5.797 0.378 1.00 33.33 H new ATOM 0 HD23 LEU A 60 -10.821 -7.149 -0.750 1.00 33.33 H new ATOM 966 N ALA A 61 -8.347 -5.273 -4.735 1.00 4.04 N ATOM 967 CA ALA A 61 -7.734 -4.549 -5.853 1.00 53.23 C ATOM 968 C ALA A 61 -7.587 -3.061 -5.532 1.00 11.23 C ATOM 969 O ALA A 61 -6.772 -2.694 -4.681 1.00 1.01 O ATOM 970 CB ALA A 61 -8.473 -4.806 -7.166 1.00 41.45 C ATOM 0 H ALA A 61 -7.782 -6.064 -4.427 1.00 4.04 H new ATOM 0 HA ALA A 61 -6.726 -4.938 -5.995 1.00 53.23 H new ATOM 0 HB1 ALA A 61 -7.989 -4.252 -7.970 1.00 41.45 H new ATOM 0 HB2 ALA A 61 -8.450 -5.872 -7.394 1.00 41.45 H new ATOM 0 HB3 ALA A 61 -9.508 -4.478 -7.071 1.00 41.45 H new ATOM 976 N ILE A 62 -8.386 -2.218 -6.188 1.00 35.04 N ATOM 977 CA ILE A 62 -8.442 -0.803 -5.885 1.00 60.32 C ATOM 978 C ILE A 62 -9.880 -0.464 -5.509 1.00 72.50 C ATOM 979 O ILE A 62 -10.772 -0.478 -6.362 1.00 75.32 O ATOM 980 CB ILE A 62 -7.984 0.086 -7.083 1.00 42.14 C ATOM 981 CG1 ILE A 62 -6.576 -0.301 -7.591 1.00 44.43 C ATOM 982 CG2 ILE A 62 -8.029 1.565 -6.711 1.00 4.24 C ATOM 983 CD1 ILE A 62 -5.472 -0.231 -6.552 1.00 61.21 C ATOM 0 H ILE A 62 -9.009 -2.505 -6.943 1.00 35.04 H new ATOM 0 HA ILE A 62 -7.755 -0.595 -5.064 1.00 60.32 H new ATOM 0 HB ILE A 62 -8.685 -0.092 -7.898 1.00 42.14 H new ATOM 0 HG12 ILE A 62 -6.616 -1.316 -7.987 1.00 44.43 H new ATOM 0 HG13 ILE A 62 -6.314 0.355 -8.421 1.00 44.43 H new ATOM 0 HG21 ILE A 62 -7.705 2.164 -7.562 1.00 4.24 H new ATOM 0 HG22 ILE A 62 -9.048 1.841 -6.439 1.00 4.24 H new ATOM 0 HG23 ILE A 62 -7.366 1.748 -5.865 1.00 4.24 H new ATOM 0 HD11 ILE A 62 -4.525 -0.521 -7.007 1.00 61.21 H new ATOM 0 HD12 ILE A 62 -5.395 0.787 -6.171 1.00 61.21 H new ATOM 0 HD13 ILE A 62 -5.702 -0.909 -5.730 1.00 61.21 H new ATOM 995 N PHE A 63 -10.107 -0.219 -4.231 1.00 51.31 N ATOM 996 CA PHE A 63 -11.438 0.120 -3.754 1.00 74.00 C ATOM 997 C PHE A 63 -11.624 1.628 -3.620 1.00 43.11 C ATOM 998 O PHE A 63 -12.311 2.244 -4.433 1.00 62.21 O ATOM 999 CB PHE A 63 -11.755 -0.579 -2.421 1.00 65.32 C ATOM 1000 CG PHE A 63 -12.408 -1.926 -2.570 1.00 74.54 C ATOM 1001 CD1 PHE A 63 -13.330 -2.158 -3.579 1.00 25.42 C ATOM 1002 CD2 PHE A 63 -12.121 -2.953 -1.686 1.00 44.11 C ATOM 1003 CE1 PHE A 63 -13.946 -3.386 -3.707 1.00 2.12 C ATOM 1004 CE2 PHE A 63 -12.735 -4.184 -1.812 1.00 4.25 C ATOM 1005 CZ PHE A 63 -13.646 -4.400 -2.822 1.00 55.31 C ATOM 0 H PHE A 63 -9.390 -0.248 -3.506 1.00 51.31 H new ATOM 0 HA PHE A 63 -12.142 -0.241 -4.504 1.00 74.00 H new ATOM 0 HB2 PHE A 63 -10.830 -0.697 -1.857 1.00 65.32 H new ATOM 0 HB3 PHE A 63 -12.408 0.065 -1.832 1.00 65.32 H new ATOM 0 HD1 PHE A 63 -13.569 -1.367 -4.274 1.00 25.42 H new ATOM 0 HD2 PHE A 63 -11.410 -2.790 -0.890 1.00 44.11 H new ATOM 0 HE1 PHE A 63 -14.662 -3.553 -4.499 1.00 2.12 H new ATOM 0 HE2 PHE A 63 -12.500 -4.978 -1.118 1.00 4.25 H new ATOM 0 HZ PHE A 63 -14.125 -5.363 -2.921 1.00 55.31 H new ATOM 1015 N ALA A 64 -11.010 2.211 -2.597 1.00 61.33 N ATOM 1016 CA ALA A 64 -11.180 3.621 -2.289 1.00 54.22 C ATOM 1017 C ALA A 64 -10.141 4.472 -3.016 1.00 21.14 C ATOM 1018 O ALA A 64 -8.977 4.518 -2.636 1.00 62.41 O ATOM 1019 CB ALA A 64 -11.108 3.829 -0.785 1.00 34.45 C ATOM 0 H ALA A 64 -10.383 1.719 -1.961 1.00 61.33 H new ATOM 0 HA ALA A 64 -12.161 3.942 -2.639 1.00 54.22 H new ATOM 0 HB1 ALA A 64 -11.236 4.887 -0.558 1.00 34.45 H new ATOM 0 HB2 ALA A 64 -11.898 3.256 -0.300 1.00 34.45 H new ATOM 0 HB3 ALA A 64 -10.138 3.493 -0.417 1.00 34.45 H new ATOM 1025 N ALA A 65 -10.585 5.105 -4.092 1.00 24.33 N ATOM 1026 CA ALA A 65 -9.755 5.994 -4.901 1.00 71.43 C ATOM 1027 C ALA A 65 -10.639 7.072 -5.518 1.00 62.23 C ATOM 1028 O ALA A 65 -11.834 7.104 -5.222 1.00 13.54 O ATOM 1029 CB ALA A 65 -9.028 5.198 -5.983 1.00 32.21 C ATOM 0 H ALA A 65 -11.542 5.017 -4.434 1.00 24.33 H new ATOM 0 HA ALA A 65 -9.001 6.468 -4.273 1.00 71.43 H new ATOM 0 HB1 ALA A 65 -8.413 5.872 -6.579 1.00 32.21 H new ATOM 0 HB2 ALA A 65 -8.393 4.445 -5.516 1.00 32.21 H new ATOM 0 HB3 ALA A 65 -9.758 4.708 -6.627 1.00 32.21 H new