USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 MET CE :methyl -123:sc= -0.13 (180deg=-2.07!) USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.000177 USER MOD Single : A 9 THR OG1 : rot 76:sc= 0.701 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.4 K(o=0.4,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= 0.614 (180deg=-0.00131) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.301 X(o=0.3,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.683 K(o=0.68,f=0) USER MOD Single : A 38 MET CE :methyl 141:sc= 0 (180deg=-0.35) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.115) USER MOD Single : A 45 THR OG1 : rot 70:sc= 1.03 USER MOD Single : A 48 LYS NZ :NH3+ 154:sc= 0.0912 (180deg=0.00221) USER MOD Single : A 53 THR OG1 : rot -170:sc= -0.0653 USER MOD Single : A 55 ASN : amide:sc= 0.376 X(o=0.38,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.906 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.592 -0.011 4.307 1.00 53.14 N ATOM 64 CA LEU A 4 -8.714 1.136 4.179 1.00 54.44 C ATOM 65 C LEU A 4 -9.518 2.347 3.728 1.00 53.42 C ATOM 66 O LEU A 4 -10.630 2.199 3.212 1.00 11.11 O ATOM 67 CB LEU A 4 -7.605 0.838 3.163 1.00 32.32 C ATOM 68 CG LEU A 4 -6.716 -0.374 3.474 1.00 3.45 C ATOM 69 CD1 LEU A 4 -5.784 -0.644 2.308 1.00 62.24 C ATOM 70 CD2 LEU A 4 -5.908 -0.149 4.747 1.00 75.45 C ATOM 0 HA LEU A 4 -8.258 1.347 5.146 1.00 54.44 H new ATOM 0 HB2 LEU A 4 -8.065 0.685 2.187 1.00 32.32 H new ATOM 0 HB3 LEU A 4 -6.968 1.719 3.081 1.00 32.32 H new ATOM 0 HG LEU A 4 -7.360 -1.239 3.629 1.00 3.45 H new ATOM 0 HD11 LEU A 4 -5.156 -1.505 2.536 1.00 62.24 H new ATOM 0 HD12 LEU A 4 -6.371 -0.850 1.413 1.00 62.24 H new ATOM 0 HD13 LEU A 4 -5.154 0.229 2.136 1.00 62.24 H new ATOM 0 HD21 LEU A 4 -5.287 -1.023 4.943 1.00 75.45 H new ATOM 0 HD22 LEU A 4 -5.272 0.727 4.624 1.00 75.45 H new ATOM 0 HD23 LEU A 4 -6.586 0.010 5.585 1.00 75.45 H new ATOM 82 N THR A 5 -8.964 3.530 3.923 1.00 72.22 N ATOM 83 CA THR A 5 -9.607 4.747 3.464 1.00 61.24 C ATOM 84 C THR A 5 -8.964 5.180 2.132 1.00 23.42 C ATOM 85 O THR A 5 -8.135 4.448 1.576 1.00 12.13 O ATOM 86 CB THR A 5 -9.585 5.866 4.565 1.00 63.44 C ATOM 87 OG1 THR A 5 -10.475 6.938 4.231 1.00 33.14 O ATOM 88 CG2 THR A 5 -8.195 6.436 4.808 1.00 33.23 C ATOM 0 H THR A 5 -8.071 3.674 4.395 1.00 72.22 H new ATOM 0 HA THR A 5 -10.665 4.560 3.279 1.00 61.24 H new ATOM 0 HB THR A 5 -9.915 5.380 5.483 1.00 63.44 H new ATOM 0 HG1 THR A 5 -10.443 7.620 4.934 1.00 33.14 H new ATOM 0 HG21 THR A 5 -8.247 7.204 5.579 1.00 33.23 H new ATOM 0 HG22 THR A 5 -7.527 5.639 5.134 1.00 33.23 H new ATOM 0 HG23 THR A 5 -7.815 6.874 3.885 1.00 33.23 H new ATOM 96 N ILE A 6 -9.362 6.348 1.626 1.00 52.35 N ATOM 97 CA ILE A 6 -8.991 6.823 0.289 1.00 22.43 C ATOM 98 C ILE A 6 -7.478 7.052 0.150 1.00 43.24 C ATOM 99 O ILE A 6 -6.921 6.835 -0.920 1.00 22.43 O ATOM 100 CB ILE A 6 -9.775 8.122 -0.085 1.00 44.31 C ATOM 101 CG1 ILE A 6 -11.289 7.919 0.066 1.00 22.24 C ATOM 102 CG2 ILE A 6 -9.479 8.574 -1.515 1.00 4.53 C ATOM 103 CD1 ILE A 6 -11.858 8.440 1.365 1.00 71.02 C ATOM 0 H ILE A 6 -9.958 6.999 2.137 1.00 52.35 H new ATOM 0 HA ILE A 6 -9.267 6.034 -0.410 1.00 22.43 H new ATOM 0 HB ILE A 6 -9.438 8.894 0.606 1.00 44.31 H new ATOM 0 HG12 ILE A 6 -11.795 8.413 -0.763 1.00 22.24 H new ATOM 0 HG13 ILE A 6 -11.511 6.855 -0.014 1.00 22.24 H new ATOM 0 HG21 ILE A 6 -10.044 9.480 -1.735 1.00 4.53 H new ATOM 0 HG22 ILE A 6 -8.413 8.777 -1.619 1.00 4.53 H new ATOM 0 HG23 ILE A 6 -9.769 7.788 -2.212 1.00 4.53 H new ATOM 0 HD11 ILE A 6 -12.932 8.257 1.391 1.00 71.02 H new ATOM 0 HD12 ILE A 6 -11.382 7.928 2.202 1.00 71.02 H new ATOM 0 HD13 ILE A 6 -11.671 9.511 1.441 1.00 71.02 H new ATOM 115 N GLU A 7 -6.825 7.424 1.249 1.00 22.11 N ATOM 116 CA GLU A 7 -5.381 7.683 1.262 1.00 15.14 C ATOM 117 C GLU A 7 -4.583 6.412 0.982 1.00 24.14 C ATOM 118 O GLU A 7 -3.694 6.416 0.126 1.00 24.53 O ATOM 119 CB GLU A 7 -4.936 8.296 2.598 1.00 24.31 C ATOM 120 CG GLU A 7 -5.249 9.789 2.750 1.00 43.11 C ATOM 121 CD GLU A 7 -6.732 10.122 2.716 1.00 35.42 C ATOM 122 OE1 GLU A 7 -7.456 9.722 3.644 1.00 63.53 O ATOM 123 OE2 GLU A 7 -7.182 10.759 1.744 1.00 35.13 O ATOM 0 H GLU A 7 -7.277 7.555 2.154 1.00 22.11 H new ATOM 0 HA GLU A 7 -5.179 8.400 0.466 1.00 15.14 H new ATOM 0 HB2 GLU A 7 -5.418 7.752 3.411 1.00 24.31 H new ATOM 0 HB3 GLU A 7 -3.862 8.150 2.710 1.00 24.31 H new ATOM 0 HG2 GLU A 7 -4.830 10.142 3.692 1.00 43.11 H new ATOM 0 HG3 GLU A 7 -4.747 10.337 1.953 1.00 43.11 H new ATOM 130 N GLU A 8 -4.940 5.324 1.664 1.00 44.14 N ATOM 131 CA GLU A 8 -4.263 4.038 1.493 1.00 65.42 C ATOM 132 C GLU A 8 -4.535 3.442 0.121 1.00 10.34 C ATOM 133 O GLU A 8 -3.648 2.851 -0.469 1.00 11.32 O ATOM 134 CB GLU A 8 -4.687 3.005 2.538 1.00 41.33 C ATOM 135 CG GLU A 8 -4.299 3.311 3.973 1.00 24.13 C ATOM 136 CD GLU A 8 -5.301 4.177 4.692 1.00 20.31 C ATOM 137 OE1 GLU A 8 -6.292 3.637 5.215 1.00 22.42 O ATOM 138 OE2 GLU A 8 -5.101 5.398 4.736 1.00 32.33 O ATOM 0 H GLU A 8 -5.699 5.308 2.345 1.00 44.14 H new ATOM 0 HA GLU A 8 -3.202 4.256 1.611 1.00 65.42 H new ATOM 0 HB2 GLU A 8 -5.770 2.894 2.491 1.00 41.33 H new ATOM 0 HB3 GLU A 8 -4.256 2.042 2.264 1.00 41.33 H new ATOM 0 HG2 GLU A 8 -4.182 2.374 4.518 1.00 24.13 H new ATOM 0 HG3 GLU A 8 -3.329 3.807 3.981 1.00 24.13 H new ATOM 145 N THR A 9 -5.760 3.617 -0.382 1.00 55.25 N ATOM 146 CA THR A 9 -6.155 3.071 -1.680 1.00 54.50 C ATOM 147 C THR A 9 -5.522 3.863 -2.842 1.00 15.24 C ATOM 148 O THR A 9 -5.259 3.307 -3.909 1.00 41.12 O ATOM 149 CB THR A 9 -7.690 3.044 -1.824 1.00 13.23 C ATOM 150 OG1 THR A 9 -8.291 2.548 -0.620 1.00 42.14 O ATOM 151 CG2 THR A 9 -8.114 2.153 -2.981 1.00 44.02 C ATOM 0 H THR A 9 -6.498 4.136 0.094 1.00 55.25 H new ATOM 0 HA THR A 9 -5.784 2.047 -1.728 1.00 54.50 H new ATOM 0 HB THR A 9 -8.022 4.064 -2.016 1.00 13.23 H new ATOM 0 HG1 THR A 9 -8.268 3.245 0.068 1.00 42.14 H new ATOM 0 HG21 THR A 9 -9.201 2.152 -3.060 1.00 44.02 H new ATOM 0 HG22 THR A 9 -7.683 2.531 -3.908 1.00 44.02 H new ATOM 0 HG23 THR A 9 -7.762 1.136 -2.805 1.00 44.02 H new ATOM 159 N ASN A 10 -5.270 5.159 -2.624 1.00 23.45 N ATOM 160 CA ASN A 10 -4.542 6.003 -3.584 1.00 21.42 C ATOM 161 C ASN A 10 -3.064 5.591 -3.648 1.00 4.43 C ATOM 162 O ASN A 10 -2.455 5.612 -4.712 1.00 23.53 O ATOM 163 CB ASN A 10 -4.674 7.488 -3.193 1.00 23.11 C ATOM 164 CG ASN A 10 -4.060 8.449 -4.202 1.00 70.21 C ATOM 165 OD1 ASN A 10 -4.067 8.205 -5.408 1.00 3.33 O ATOM 166 ND2 ASN A 10 -3.530 9.556 -3.708 1.00 62.43 N ATOM 0 H ASN A 10 -5.563 5.653 -1.781 1.00 23.45 H new ATOM 0 HA ASN A 10 -4.979 5.864 -4.573 1.00 21.42 H new ATOM 0 HB2 ASN A 10 -5.730 7.729 -3.072 1.00 23.11 H new ATOM 0 HB3 ASN A 10 -4.199 7.642 -2.224 1.00 23.11 H new ATOM 0 HD21 ASN A 10 -3.108 10.243 -4.333 1.00 62.43 H new ATOM 0 HD22 ASN A 10 -3.543 9.723 -2.702 1.00 62.43 H new ATOM 173 N LEU A 11 -2.516 5.186 -2.501 1.00 44.00 N ATOM 174 CA LEU A 11 -1.154 4.649 -2.416 1.00 52.30 C ATOM 175 C LEU A 11 -1.054 3.299 -3.139 1.00 24.02 C ATOM 176 O LEU A 11 -0.069 3.033 -3.833 1.00 72.02 O ATOM 177 CB LEU A 11 -0.759 4.472 -0.950 1.00 40.35 C ATOM 178 CG LEU A 11 0.640 3.914 -0.715 1.00 43.22 C ATOM 179 CD1 LEU A 11 1.692 4.994 -0.849 1.00 63.30 C ATOM 180 CD2 LEU A 11 0.715 3.257 0.634 1.00 54.13 C ATOM 0 H LEU A 11 -3.002 5.220 -1.605 1.00 44.00 H new ATOM 0 HA LEU A 11 -0.476 5.354 -2.898 1.00 52.30 H new ATOM 0 HB2 LEU A 11 -0.835 5.438 -0.451 1.00 40.35 H new ATOM 0 HB3 LEU A 11 -1.481 3.809 -0.474 1.00 40.35 H new ATOM 0 HG LEU A 11 0.842 3.164 -1.480 1.00 43.22 H new ATOM 0 HD11 LEU A 11 2.679 4.564 -0.676 1.00 63.30 H new ATOM 0 HD12 LEU A 11 1.652 5.418 -1.852 1.00 63.30 H new ATOM 0 HD13 LEU A 11 1.504 5.778 -0.116 1.00 63.30 H new ATOM 0 HD21 LEU A 11 1.719 2.862 0.791 1.00 54.13 H new ATOM 0 HD22 LEU A 11 0.488 3.990 1.409 1.00 54.13 H new ATOM 0 HD23 LEU A 11 -0.007 2.442 0.682 1.00 54.13 H new ATOM 192 N LEU A 12 -2.097 2.469 -2.974 1.00 31.10 N ATOM 193 CA LEU A 12 -2.219 1.185 -3.679 1.00 73.15 C ATOM 194 C LEU A 12 -2.270 1.398 -5.189 1.00 13.33 C ATOM 195 O LEU A 12 -1.659 0.655 -5.936 1.00 42.33 O ATOM 196 CB LEU A 12 -3.492 0.430 -3.254 1.00 62.01 C ATOM 197 CG LEU A 12 -3.619 0.067 -1.773 1.00 12.30 C ATOM 198 CD1 LEU A 12 -4.934 -0.651 -1.521 1.00 41.11 C ATOM 199 CD2 LEU A 12 -2.451 -0.788 -1.311 1.00 5.23 C ATOM 0 H LEU A 12 -2.878 2.670 -2.349 1.00 31.10 H new ATOM 0 HA LEU A 12 -1.342 0.595 -3.415 1.00 73.15 H new ATOM 0 HB2 LEU A 12 -4.354 1.037 -3.530 1.00 62.01 H new ATOM 0 HB3 LEU A 12 -3.551 -0.490 -3.835 1.00 62.01 H new ATOM 0 HG LEU A 12 -3.603 0.992 -1.196 1.00 12.30 H new ATOM 0 HD11 LEU A 12 -5.013 -0.904 -0.464 1.00 41.11 H new ATOM 0 HD12 LEU A 12 -5.763 -0.001 -1.802 1.00 41.11 H new ATOM 0 HD13 LEU A 12 -4.970 -1.563 -2.116 1.00 41.11 H new ATOM 0 HD21 LEU A 12 -2.572 -1.028 -0.255 1.00 5.23 H new ATOM 0 HD22 LEU A 12 -2.423 -1.710 -1.892 1.00 5.23 H new ATOM 0 HD23 LEU A 12 -1.520 -0.240 -1.454 1.00 5.23 H new ATOM 211 N SER A 13 -2.973 2.458 -5.601 1.00 45.54 N ATOM 212 CA SER A 13 -3.173 2.814 -7.005 1.00 53.33 C ATOM 213 C SER A 13 -1.859 3.180 -7.704 1.00 23.01 C ATOM 214 O SER A 13 -1.682 2.874 -8.884 1.00 32.54 O ATOM 215 CB SER A 13 -4.175 3.976 -7.075 1.00 23.31 C ATOM 216 OG SER A 13 -4.593 4.234 -8.399 1.00 64.45 O ATOM 0 H SER A 13 -3.426 3.103 -4.954 1.00 45.54 H new ATOM 0 HA SER A 13 -3.567 1.946 -7.534 1.00 53.33 H new ATOM 0 HB2 SER A 13 -5.044 3.743 -6.459 1.00 23.31 H new ATOM 0 HB3 SER A 13 -3.719 4.874 -6.657 1.00 23.31 H new ATOM 0 HG SER A 13 -5.231 4.978 -8.402 1.00 64.45 H new ATOM 222 N ILE A 14 -0.938 3.798 -6.961 1.00 22.12 N ATOM 223 CA ILE A 14 0.355 4.220 -7.502 1.00 23.42 C ATOM 224 C ILE A 14 1.292 3.015 -7.712 1.00 33.50 C ATOM 225 O ILE A 14 1.921 2.890 -8.765 1.00 53.44 O ATOM 226 CB ILE A 14 1.028 5.280 -6.572 1.00 10.43 C ATOM 227 CG1 ILE A 14 0.125 6.515 -6.445 1.00 64.24 C ATOM 228 CG2 ILE A 14 2.414 5.687 -7.088 1.00 51.34 C ATOM 229 CD1 ILE A 14 0.594 7.533 -5.425 1.00 22.44 C ATOM 0 H ILE A 14 -1.067 4.019 -5.973 1.00 22.12 H new ATOM 0 HA ILE A 14 0.173 4.680 -8.473 1.00 23.42 H new ATOM 0 HB ILE A 14 1.162 4.827 -5.590 1.00 10.43 H new ATOM 0 HG12 ILE A 14 0.055 7.000 -7.419 1.00 64.24 H new ATOM 0 HG13 ILE A 14 -0.880 6.189 -6.179 1.00 64.24 H new ATOM 0 HG21 ILE A 14 2.850 6.425 -6.415 1.00 51.34 H new ATOM 0 HG22 ILE A 14 3.059 4.809 -7.131 1.00 51.34 H new ATOM 0 HG23 ILE A 14 2.319 6.116 -8.085 1.00 51.34 H new ATOM 0 HD11 ILE A 14 -0.102 8.372 -5.401 1.00 22.44 H new ATOM 0 HD12 ILE A 14 0.636 7.068 -4.440 1.00 22.44 H new ATOM 0 HD13 ILE A 14 1.586 7.892 -5.699 1.00 22.44 H new ATOM 241 N TYR A 15 1.337 2.106 -6.737 1.00 12.12 N ATOM 242 CA TYR A 15 2.382 1.077 -6.697 1.00 33.14 C ATOM 243 C TYR A 15 1.855 -0.338 -7.003 1.00 14.41 C ATOM 244 O TYR A 15 2.508 -1.329 -6.664 1.00 2.13 O ATOM 245 CB TYR A 15 3.062 1.098 -5.320 1.00 64.14 C ATOM 246 CG TYR A 15 3.739 2.413 -4.988 1.00 34.55 C ATOM 247 CD1 TYR A 15 4.909 2.795 -5.630 1.00 62.13 C ATOM 248 CD2 TYR A 15 3.199 3.275 -4.047 1.00 75.01 C ATOM 249 CE1 TYR A 15 5.524 3.995 -5.343 1.00 44.01 C ATOM 250 CE2 TYR A 15 3.806 4.480 -3.757 1.00 64.30 C ATOM 251 CZ TYR A 15 4.967 4.835 -4.406 1.00 32.01 C ATOM 252 OH TYR A 15 5.570 6.038 -4.123 1.00 61.33 O ATOM 0 H TYR A 15 0.668 2.059 -5.969 1.00 12.12 H new ATOM 0 HA TYR A 15 3.099 1.315 -7.483 1.00 33.14 H new ATOM 0 HB2 TYR A 15 2.317 0.881 -4.555 1.00 64.14 H new ATOM 0 HB3 TYR A 15 3.803 0.299 -5.279 1.00 64.14 H new ATOM 0 HD1 TYR A 15 5.346 2.139 -6.369 1.00 62.13 H new ATOM 0 HD2 TYR A 15 2.290 3.000 -3.533 1.00 75.01 H new ATOM 0 HE1 TYR A 15 6.436 4.274 -5.850 1.00 44.01 H new ATOM 0 HE2 TYR A 15 3.371 5.143 -3.023 1.00 64.30 H new ATOM 0 HH TYR A 15 5.050 6.512 -3.441 1.00 61.33 H new ATOM 262 N ASN A 16 0.710 -0.432 -7.679 1.00 5.14 N ATOM 263 CA ASN A 16 0.086 -1.732 -7.967 1.00 41.42 C ATOM 264 C ASN A 16 0.629 -2.335 -9.259 1.00 74.52 C ATOM 265 O ASN A 16 0.431 -1.794 -10.352 1.00 63.43 O ATOM 266 CB ASN A 16 -1.444 -1.594 -8.043 1.00 32.50 C ATOM 267 CG ASN A 16 -2.191 -2.920 -8.121 1.00 23.35 C ATOM 268 OD1 ASN A 16 -1.704 -3.964 -7.674 1.00 70.01 O ATOM 269 ND2 ASN A 16 -3.394 -2.879 -8.674 1.00 72.40 N ATOM 0 H ASN A 16 0.194 0.371 -8.038 1.00 5.14 H new ATOM 0 HA ASN A 16 0.336 -2.408 -7.149 1.00 41.42 H new ATOM 0 HB2 ASN A 16 -1.791 -1.046 -7.167 1.00 32.50 H new ATOM 0 HB3 ASN A 16 -1.700 -0.994 -8.917 1.00 32.50 H new ATOM 0 HD21 ASN A 16 -3.953 -3.729 -8.742 1.00 72.40 H new ATOM 0 HD22 ASN A 16 -3.761 -1.997 -9.032 1.00 72.40 H new ATOM 276 N GLU A 17 1.322 -3.464 -9.115 1.00 65.03 N ATOM 277 CA GLU A 17 1.852 -4.215 -10.258 1.00 62.43 C ATOM 278 C GLU A 17 0.935 -5.377 -10.643 1.00 1.15 C ATOM 279 O GLU A 17 1.273 -6.184 -11.513 1.00 14.14 O ATOM 280 CB GLU A 17 3.236 -4.772 -9.928 1.00 52.00 C ATOM 281 CG GLU A 17 4.277 -3.722 -9.608 1.00 55.43 C ATOM 282 CD GLU A 17 4.742 -2.952 -10.819 1.00 30.20 C ATOM 283 OE1 GLU A 17 5.483 -3.527 -11.642 1.00 60.43 O ATOM 284 OE2 GLU A 17 4.401 -1.763 -10.940 1.00 13.24 O ATOM 0 H GLU A 17 1.532 -3.884 -8.209 1.00 65.03 H new ATOM 0 HA GLU A 17 1.914 -3.523 -11.098 1.00 62.43 H new ATOM 0 HB2 GLU A 17 3.148 -5.448 -9.078 1.00 52.00 H new ATOM 0 HB3 GLU A 17 3.585 -5.366 -10.773 1.00 52.00 H new ATOM 0 HG2 GLU A 17 3.866 -3.024 -8.878 1.00 55.43 H new ATOM 0 HG3 GLU A 17 5.136 -4.203 -9.140 1.00 55.43 H new ATOM 291 N GLY A 18 -0.218 -5.445 -9.993 1.00 61.13 N ATOM 292 CA GLY A 18 -1.133 -6.547 -10.183 1.00 2.44 C ATOM 293 C GLY A 18 -1.016 -7.546 -9.055 1.00 12.41 C ATOM 294 O GLY A 18 -0.829 -8.742 -9.283 1.00 1.42 O ATOM 0 H GLY A 18 -0.538 -4.742 -9.327 1.00 61.13 H new ATOM 0 HA2 GLY A 18 -2.155 -6.171 -10.237 1.00 2.44 H new ATOM 0 HA3 GLY A 18 -0.924 -7.039 -11.133 1.00 2.44 H new ATOM 298 N GLY A 19 -1.109 -7.039 -7.833 1.00 45.22 N ATOM 299 CA GLY A 19 -0.935 -7.870 -6.660 1.00 22.54 C ATOM 300 C GLY A 19 -0.225 -7.132 -5.549 1.00 11.23 C ATOM 301 O GLY A 19 0.362 -6.071 -5.777 1.00 64.20 O ATOM 0 H GLY A 19 -1.304 -6.058 -7.633 1.00 45.22 H new ATOM 0 HA2 GLY A 19 -1.909 -8.209 -6.307 1.00 22.54 H new ATOM 0 HA3 GLY A 19 -0.366 -8.760 -6.927 1.00 22.54 H new ATOM 305 N LYS A 20 -0.249 -7.720 -4.347 1.00 13.21 N ATOM 306 CA LYS A 20 0.334 -7.091 -3.155 1.00 63.33 C ATOM 307 C LYS A 20 1.854 -7.209 -3.135 1.00 1.44 C ATOM 308 O LYS A 20 2.529 -6.509 -2.378 1.00 72.23 O ATOM 309 CB LYS A 20 -0.279 -7.686 -1.870 1.00 33.52 C ATOM 310 CG LYS A 20 -0.115 -9.196 -1.649 1.00 62.24 C ATOM 311 CD LYS A 20 1.240 -9.589 -1.059 1.00 64.11 C ATOM 312 CE LYS A 20 1.408 -9.160 0.390 1.00 53.41 C ATOM 313 NZ LYS A 20 0.805 -10.129 1.328 1.00 23.44 N ATOM 0 H LYS A 20 -0.667 -8.634 -4.173 1.00 13.21 H new ATOM 0 HA LYS A 20 0.093 -6.029 -3.196 1.00 63.33 H new ATOM 0 HB2 LYS A 20 0.160 -7.170 -1.016 1.00 33.52 H new ATOM 0 HB3 LYS A 20 -1.345 -7.458 -1.867 1.00 33.52 H new ATOM 0 HG2 LYS A 20 -0.905 -9.545 -0.984 1.00 62.24 H new ATOM 0 HG3 LYS A 20 -0.249 -9.710 -2.601 1.00 62.24 H new ATOM 0 HD2 LYS A 20 1.359 -10.670 -1.127 1.00 64.11 H new ATOM 0 HD3 LYS A 20 2.034 -9.142 -1.658 1.00 64.11 H new ATOM 0 HE2 LYS A 20 2.469 -9.050 0.615 1.00 53.41 H new ATOM 0 HE3 LYS A 20 0.949 -8.182 0.534 1.00 53.41 H new ATOM 0 HZ1 LYS A 20 0.287 -9.617 2.071 1.00 23.44 H new ATOM 0 HZ2 LYS A 20 0.148 -10.749 0.812 1.00 23.44 H new ATOM 0 HZ3 LYS A 20 1.555 -10.704 1.763 1.00 23.44 H new ATOM 327 N ARG A 21 2.368 -8.141 -3.937 1.00 12.10 N ATOM 328 CA ARG A 21 3.800 -8.330 -4.094 1.00 62.53 C ATOM 329 C ARG A 21 4.415 -7.095 -4.736 1.00 10.24 C ATOM 330 O ARG A 21 5.433 -6.608 -4.266 1.00 24.43 O ATOM 331 CB ARG A 21 4.090 -9.592 -4.914 1.00 13.31 C ATOM 332 CG ARG A 21 5.574 -9.836 -5.145 1.00 0.31 C ATOM 333 CD ARG A 21 5.860 -11.254 -5.606 1.00 24.32 C ATOM 334 NE ARG A 21 5.600 -12.239 -4.549 1.00 55.44 N ATOM 335 CZ ARG A 21 6.525 -12.714 -3.700 1.00 3.44 C ATOM 336 NH1 ARG A 21 7.786 -12.305 -3.762 1.00 23.12 N ATOM 337 NH2 ARG A 21 6.179 -13.598 -2.782 1.00 10.13 N ATOM 0 H ARG A 21 1.801 -8.782 -4.492 1.00 12.10 H new ATOM 0 HA ARG A 21 4.254 -8.467 -3.112 1.00 62.53 H new ATOM 0 HB2 ARG A 21 3.663 -10.455 -4.402 1.00 13.31 H new ATOM 0 HB3 ARG A 21 3.588 -9.513 -5.878 1.00 13.31 H new ATOM 0 HG2 ARG A 21 5.944 -9.132 -5.891 1.00 0.31 H new ATOM 0 HG3 ARG A 21 6.120 -9.639 -4.223 1.00 0.31 H new ATOM 0 HD2 ARG A 21 5.244 -11.484 -6.475 1.00 24.32 H new ATOM 0 HD3 ARG A 21 6.900 -11.329 -5.924 1.00 24.32 H new ATOM 0 HE ARG A 21 4.646 -12.588 -4.453 1.00 55.44 H new ATOM 0 HH11 ARG A 21 8.066 -11.619 -4.463 1.00 23.12 H new ATOM 0 HH12 ARG A 21 8.475 -12.677 -3.109 1.00 23.12 H new ATOM 0 HH21 ARG A 21 5.212 -13.917 -2.720 1.00 10.13 H new ATOM 0 HH22 ARG A 21 6.879 -13.962 -2.135 1.00 10.13 H new ATOM 351 N GLY A 22 3.746 -6.576 -5.776 1.00 43.25 N ATOM 352 CA GLY A 22 4.157 -5.332 -6.419 1.00 21.04 C ATOM 353 C GLY A 22 4.135 -4.131 -5.490 1.00 41.32 C ATOM 354 O GLY A 22 4.942 -3.229 -5.641 1.00 62.41 O ATOM 0 H GLY A 22 2.916 -7.005 -6.186 1.00 43.25 H new ATOM 0 HA2 GLY A 22 5.164 -5.454 -6.817 1.00 21.04 H new ATOM 0 HA3 GLY A 22 3.500 -5.137 -7.267 1.00 21.04 H new ATOM 358 N LEU A 23 3.214 -4.145 -4.529 1.00 14.53 N ATOM 359 CA LEU A 23 3.128 -3.101 -3.504 1.00 23.24 C ATOM 360 C LEU A 23 4.347 -3.105 -2.593 1.00 44.11 C ATOM 361 O LEU A 23 4.895 -2.056 -2.299 1.00 42.31 O ATOM 362 CB LEU A 23 1.855 -3.268 -2.658 1.00 30.42 C ATOM 363 CG LEU A 23 0.625 -2.471 -3.120 1.00 62.21 C ATOM 364 CD1 LEU A 23 0.904 -0.975 -3.077 1.00 54.55 C ATOM 365 CD2 LEU A 23 0.192 -2.888 -4.513 1.00 73.31 C ATOM 0 H LEU A 23 2.508 -4.876 -4.437 1.00 14.53 H new ATOM 0 HA LEU A 23 3.091 -2.145 -4.026 1.00 23.24 H new ATOM 0 HB2 LEU A 23 1.591 -4.326 -2.640 1.00 30.42 H new ATOM 0 HB3 LEU A 23 2.085 -2.980 -1.632 1.00 30.42 H new ATOM 0 HG LEU A 23 -0.191 -2.692 -2.432 1.00 62.21 H new ATOM 0 HD11 LEU A 23 0.020 -0.430 -3.408 1.00 54.55 H new ATOM 0 HD12 LEU A 23 1.151 -0.680 -2.057 1.00 54.55 H new ATOM 0 HD13 LEU A 23 1.741 -0.742 -3.735 1.00 54.55 H new ATOM 0 HD21 LEU A 23 -0.680 -2.307 -4.812 1.00 73.31 H new ATOM 0 HD22 LEU A 23 1.006 -2.709 -5.216 1.00 73.31 H new ATOM 0 HD23 LEU A 23 -0.061 -3.948 -4.513 1.00 73.31 H new ATOM 377 N MET A 24 4.777 -4.290 -2.174 1.00 15.35 N ATOM 378 CA MET A 24 5.912 -4.424 -1.267 1.00 4.44 C ATOM 379 C MET A 24 7.244 -4.151 -1.966 1.00 51.44 C ATOM 380 O MET A 24 8.137 -3.563 -1.361 1.00 1.24 O ATOM 381 CB MET A 24 5.907 -5.798 -0.600 1.00 72.52 C ATOM 382 CG MET A 24 4.868 -5.912 0.502 1.00 65.40 C ATOM 383 SD MET A 24 4.837 -7.522 1.301 1.00 75.21 S ATOM 384 CE MET A 24 3.712 -7.176 2.650 1.00 43.25 C ATOM 0 H MET A 24 4.354 -5.176 -2.450 1.00 15.35 H new ATOM 0 HA MET A 24 5.803 -3.665 -0.492 1.00 4.44 H new ATOM 0 HB2 MET A 24 5.716 -6.562 -1.354 1.00 72.52 H new ATOM 0 HB3 MET A 24 6.894 -5.999 -0.185 1.00 72.52 H new ATOM 0 HG2 MET A 24 5.063 -5.147 1.253 1.00 65.40 H new ATOM 0 HG3 MET A 24 3.883 -5.705 0.084 1.00 65.40 H new ATOM 0 HE1 MET A 24 3.579 -8.075 3.252 1.00 43.25 H new ATOM 0 HE2 MET A 24 4.123 -6.381 3.272 1.00 43.25 H new ATOM 0 HE3 MET A 24 2.748 -6.862 2.249 1.00 43.25 H new ATOM 394 N GLU A 25 7.364 -4.541 -3.242 1.00 2.45 N ATOM 395 CA GLU A 25 8.560 -4.233 -4.036 1.00 21.01 C ATOM 396 C GLU A 25 8.705 -2.735 -4.264 1.00 4.30 C ATOM 397 O GLU A 25 9.763 -2.160 -4.005 1.00 25.13 O ATOM 398 CB GLU A 25 8.513 -4.919 -5.412 1.00 62.32 C ATOM 399 CG GLU A 25 8.370 -6.428 -5.376 1.00 22.31 C ATOM 400 CD GLU A 25 9.446 -7.109 -4.568 1.00 53.33 C ATOM 401 OE1 GLU A 25 10.624 -7.057 -4.975 1.00 65.05 O ATOM 402 OE2 GLU A 25 9.119 -7.711 -3.529 1.00 30.53 O ATOM 0 H GLU A 25 6.650 -5.068 -3.745 1.00 2.45 H new ATOM 0 HA GLU A 25 9.410 -4.605 -3.465 1.00 21.01 H new ATOM 0 HB2 GLU A 25 7.679 -4.504 -5.979 1.00 62.32 H new ATOM 0 HB3 GLU A 25 9.424 -4.669 -5.956 1.00 62.32 H new ATOM 0 HG2 GLU A 25 7.396 -6.684 -4.960 1.00 22.31 H new ATOM 0 HG3 GLU A 25 8.392 -6.813 -6.396 1.00 22.31 H new ATOM 409 N ASN A 26 7.623 -2.114 -4.726 1.00 12.20 N ATOM 410 CA ASN A 26 7.633 -0.707 -5.113 1.00 43.13 C ATOM 411 C ASN A 26 7.778 0.234 -3.935 1.00 63.35 C ATOM 412 O ASN A 26 8.523 1.192 -4.024 1.00 3.55 O ATOM 413 CB ASN A 26 6.370 -0.346 -5.864 1.00 63.14 C ATOM 414 CG ASN A 26 6.527 -0.458 -7.356 1.00 2.41 C ATOM 415 OD1 ASN A 26 6.922 0.499 -8.015 1.00 5.20 O ATOM 416 ND2 ASN A 26 6.198 -1.610 -7.902 1.00 34.43 N ATOM 0 H ASN A 26 6.718 -2.570 -4.842 1.00 12.20 H new ATOM 0 HA ASN A 26 8.507 -0.585 -5.753 1.00 43.13 H new ATOM 0 HB2 ASN A 26 5.560 -0.999 -5.538 1.00 63.14 H new ATOM 0 HB3 ASN A 26 6.080 0.673 -5.609 1.00 63.14 H new ATOM 0 HD21 ASN A 26 6.267 -1.734 -8.912 1.00 34.43 H new ATOM 0 HD22 ASN A 26 5.874 -2.379 -7.315 1.00 34.43 H new ATOM 423 N ILE A 27 7.072 -0.041 -2.841 1.00 55.13 N ATOM 424 CA ILE A 27 7.118 0.819 -1.665 1.00 74.33 C ATOM 425 C ILE A 27 8.483 0.760 -0.971 1.00 72.32 C ATOM 426 O ILE A 27 9.067 1.802 -0.734 1.00 45.34 O ATOM 427 CB ILE A 27 5.955 0.505 -0.679 1.00 34.20 C ATOM 428 CG1 ILE A 27 4.639 1.054 -1.266 1.00 33.54 C ATOM 429 CG2 ILE A 27 6.208 1.076 0.719 1.00 71.04 C ATOM 430 CD1 ILE A 27 3.391 0.681 -0.489 1.00 55.13 C ATOM 0 H ILE A 27 6.462 -0.853 -2.746 1.00 55.13 H new ATOM 0 HA ILE A 27 6.980 1.844 -2.010 1.00 74.33 H new ATOM 0 HB ILE A 27 5.887 -0.576 -0.562 1.00 34.20 H new ATOM 0 HG12 ILE A 27 4.706 2.141 -1.318 1.00 33.54 H new ATOM 0 HG13 ILE A 27 4.535 0.692 -2.289 1.00 33.54 H new ATOM 0 HG21 ILE A 27 5.369 0.830 1.370 1.00 71.04 H new ATOM 0 HG22 ILE A 27 7.122 0.646 1.128 1.00 71.04 H new ATOM 0 HG23 ILE A 27 6.313 2.159 0.656 1.00 71.04 H new ATOM 0 HD11 ILE A 27 2.516 1.111 -0.977 1.00 55.13 H new ATOM 0 HD12 ILE A 27 3.292 -0.404 -0.458 1.00 55.13 H new ATOM 0 HD13 ILE A 27 3.466 1.067 0.527 1.00 55.13 H new ATOM 442 N ASN A 28 9.013 -0.446 -0.721 1.00 40.44 N ATOM 443 CA ASN A 28 10.274 -0.599 0.032 1.00 72.31 C ATOM 444 C ASN A 28 11.496 -0.043 -0.709 1.00 31.23 C ATOM 445 O ASN A 28 12.442 0.423 -0.073 1.00 5.00 O ATOM 446 CB ASN A 28 10.531 -2.056 0.406 1.00 43.20 C ATOM 447 CG ASN A 28 9.796 -2.478 1.661 1.00 64.45 C ATOM 448 OD1 ASN A 28 10.284 -2.293 2.776 1.00 64.23 O ATOM 449 ND2 ASN A 28 8.635 -3.084 1.490 1.00 65.10 N ATOM 0 H ASN A 28 8.595 -1.325 -1.025 1.00 40.44 H new ATOM 0 HA ASN A 28 10.139 -0.008 0.938 1.00 72.31 H new ATOM 0 HB2 ASN A 28 10.227 -2.698 -0.421 1.00 43.20 H new ATOM 0 HB3 ASN A 28 11.601 -2.206 0.549 1.00 43.20 H new ATOM 0 HD21 ASN A 28 8.110 -3.417 2.298 1.00 65.10 H new ATOM 0 HD22 ASN A 28 8.264 -3.219 0.550 1.00 65.10 H new ATOM 456 N ALA A 29 11.464 -0.080 -2.040 1.00 14.23 N ATOM 457 CA ALA A 29 12.554 0.470 -2.850 1.00 1.13 C ATOM 458 C ALA A 29 12.421 1.986 -3.023 1.00 4.02 C ATOM 459 O ALA A 29 13.415 2.707 -2.976 1.00 2.32 O ATOM 460 CB ALA A 29 12.602 -0.209 -4.208 1.00 31.14 C ATOM 0 H ALA A 29 10.699 -0.483 -2.581 1.00 14.23 H new ATOM 0 HA ALA A 29 13.486 0.275 -2.320 1.00 1.13 H new ATOM 0 HB1 ALA A 29 13.417 0.212 -4.797 1.00 31.14 H new ATOM 0 HB2 ALA A 29 12.765 -1.278 -4.075 1.00 31.14 H new ATOM 0 HB3 ALA A 29 11.658 -0.048 -4.729 1.00 31.14 H new ATOM 466 N ALA A 30 11.185 2.461 -3.178 1.00 62.43 N ATOM 467 CA ALA A 30 10.925 3.866 -3.462 1.00 73.14 C ATOM 468 C ALA A 30 10.546 4.659 -2.208 1.00 42.31 C ATOM 469 O ALA A 30 9.969 5.730 -2.329 1.00 4.31 O ATOM 470 CB ALA A 30 9.851 4.013 -4.536 1.00 21.10 C ATOM 0 H ALA A 30 10.345 1.886 -3.110 1.00 62.43 H new ATOM 0 HA ALA A 30 11.858 4.289 -3.836 1.00 73.14 H new ATOM 0 HB1 ALA A 30 9.674 5.071 -4.731 1.00 21.10 H new ATOM 0 HB2 ALA A 30 10.184 3.526 -5.452 1.00 21.10 H new ATOM 0 HB3 ALA A 30 8.927 3.548 -4.193 1.00 21.10 H new ATOM 476 N LEU A 31 10.870 4.129 -1.014 1.00 13.33 N ATOM 477 CA LEU A 31 10.679 4.855 0.257 1.00 61.50 C ATOM 478 C LEU A 31 11.407 6.224 0.273 1.00 15.31 C ATOM 479 O LEU A 31 10.751 7.224 0.541 1.00 35.45 O ATOM 480 CB LEU A 31 11.104 4.005 1.476 1.00 52.34 C ATOM 481 CG LEU A 31 10.138 2.899 1.904 1.00 30.40 C ATOM 482 CD1 LEU A 31 10.775 2.023 2.969 1.00 62.34 C ATOM 483 CD2 LEU A 31 8.836 3.491 2.421 1.00 15.32 C ATOM 0 H LEU A 31 11.267 3.196 -0.902 1.00 13.33 H new ATOM 0 HA LEU A 31 9.609 5.049 0.333 1.00 61.50 H new ATOM 0 HB2 LEU A 31 12.069 3.549 1.255 1.00 52.34 H new ATOM 0 HB3 LEU A 31 11.254 4.674 2.323 1.00 52.34 H new ATOM 0 HG LEU A 31 9.915 2.285 1.031 1.00 30.40 H new ATOM 0 HD11 LEU A 31 10.075 1.241 3.263 1.00 62.34 H new ATOM 0 HD12 LEU A 31 11.682 1.568 2.571 1.00 62.34 H new ATOM 0 HD13 LEU A 31 11.026 2.631 3.838 1.00 62.34 H new ATOM 0 HD21 LEU A 31 8.164 2.687 2.720 1.00 15.32 H new ATOM 0 HD22 LEU A 31 9.042 4.129 3.280 1.00 15.32 H new ATOM 0 HD23 LEU A 31 8.367 4.082 1.634 1.00 15.32 H new ATOM 495 N PRO A 32 12.750 6.323 -0.048 1.00 71.52 N ATOM 496 CA PRO A 32 13.438 7.632 -0.157 1.00 34.24 C ATOM 497 C PRO A 32 12.963 8.494 -1.344 1.00 34.42 C ATOM 498 O PRO A 32 13.208 9.696 -1.377 1.00 32.20 O ATOM 499 CB PRO A 32 14.911 7.254 -0.334 1.00 42.11 C ATOM 500 CG PRO A 32 14.895 5.881 -0.888 1.00 12.44 C ATOM 501 CD PRO A 32 13.716 5.210 -0.262 1.00 61.41 C ATOM 0 HA PRO A 32 13.233 8.248 0.719 1.00 34.24 H new ATOM 0 HB2 PRO A 32 15.417 7.945 -1.008 1.00 42.11 H new ATOM 0 HB3 PRO A 32 15.444 7.289 0.616 1.00 42.11 H new ATOM 0 HG2 PRO A 32 14.806 5.897 -1.974 1.00 12.44 H new ATOM 0 HG3 PRO A 32 15.818 5.352 -0.652 1.00 12.44 H new ATOM 0 HD2 PRO A 32 13.302 4.439 -0.912 1.00 61.41 H new ATOM 0 HD3 PRO A 32 13.983 4.725 0.677 1.00 61.41 H new ATOM 509 N PHE A 33 12.259 7.868 -2.293 1.00 42.02 N ATOM 510 CA PHE A 33 11.763 8.544 -3.492 1.00 61.33 C ATOM 511 C PHE A 33 10.352 9.108 -3.270 1.00 13.30 C ATOM 512 O PHE A 33 9.803 9.779 -4.143 1.00 53.14 O ATOM 513 CB PHE A 33 11.761 7.577 -4.684 1.00 12.43 C ATOM 514 CG PHE A 33 13.125 7.048 -5.051 1.00 64.14 C ATOM 515 CD1 PHE A 33 13.961 7.773 -5.883 1.00 4.44 C ATOM 516 CD2 PHE A 33 13.569 5.829 -4.564 1.00 30.12 C ATOM 517 CE1 PHE A 33 15.211 7.292 -6.219 1.00 3.34 C ATOM 518 CE2 PHE A 33 14.817 5.344 -4.895 1.00 33.41 C ATOM 519 CZ PHE A 33 15.640 6.076 -5.724 1.00 11.14 C ATOM 0 H PHE A 33 12.018 6.878 -2.250 1.00 42.02 H new ATOM 0 HA PHE A 33 12.431 9.378 -3.708 1.00 61.33 H new ATOM 0 HB2 PHE A 33 11.107 6.736 -4.454 1.00 12.43 H new ATOM 0 HB3 PHE A 33 11.335 8.085 -5.549 1.00 12.43 H new ATOM 0 HD1 PHE A 33 13.632 8.725 -6.273 1.00 4.44 H new ATOM 0 HD2 PHE A 33 12.928 5.250 -3.916 1.00 30.12 H new ATOM 0 HE1 PHE A 33 15.854 7.867 -6.869 1.00 3.34 H new ATOM 0 HE2 PHE A 33 15.149 4.393 -4.506 1.00 33.41 H new ATOM 0 HZ PHE A 33 16.618 5.700 -5.986 1.00 11.14 H new ATOM 529 N MET A 34 9.768 8.818 -2.103 1.00 4.50 N ATOM 530 CA MET A 34 8.483 9.397 -1.699 1.00 64.05 C ATOM 531 C MET A 34 8.704 10.770 -1.065 1.00 4.24 C ATOM 532 O MET A 34 9.847 11.175 -0.823 1.00 64.52 O ATOM 533 CB MET A 34 7.763 8.483 -0.698 1.00 54.22 C ATOM 534 CG MET A 34 7.341 7.150 -1.278 1.00 44.33 C ATOM 535 SD MET A 34 6.783 5.992 -0.024 1.00 22.40 S ATOM 536 CE MET A 34 6.572 4.527 -1.023 1.00 55.14 C ATOM 0 H MET A 34 10.169 8.180 -1.416 1.00 4.50 H new ATOM 0 HA MET A 34 7.862 9.501 -2.589 1.00 64.05 H new ATOM 0 HB2 MET A 34 8.419 8.306 0.154 1.00 54.22 H new ATOM 0 HB3 MET A 34 6.881 8.999 -0.319 1.00 54.22 H new ATOM 0 HG2 MET A 34 6.541 7.310 -2.000 1.00 44.33 H new ATOM 0 HG3 MET A 34 8.179 6.714 -1.822 1.00 44.33 H new ATOM 0 HE1 MET A 34 5.547 4.168 -0.930 1.00 55.14 H new ATOM 0 HE2 MET A 34 6.780 4.765 -2.066 1.00 55.14 H new ATOM 0 HE3 MET A 34 7.260 3.753 -0.683 1.00 55.14 H new ATOM 546 N ASP A 35 7.611 11.485 -0.806 1.00 50.33 N ATOM 547 CA ASP A 35 7.673 12.798 -0.168 1.00 54.12 C ATOM 548 C ASP A 35 7.938 12.671 1.345 1.00 40.13 C ATOM 549 O ASP A 35 9.073 12.852 1.783 1.00 70.33 O ATOM 550 CB ASP A 35 6.394 13.630 -0.476 1.00 31.43 C ATOM 551 CG ASP A 35 5.097 12.829 -0.471 1.00 42.31 C ATOM 552 OD1 ASP A 35 4.759 12.245 -1.520 1.00 41.34 O ATOM 553 OD2 ASP A 35 4.427 12.779 0.574 1.00 61.34 O ATOM 0 H ASP A 35 6.666 11.174 -1.030 1.00 50.33 H new ATOM 0 HA ASP A 35 8.517 13.343 -0.591 1.00 54.12 H new ATOM 0 HB2 ASP A 35 6.313 14.432 0.258 1.00 31.43 H new ATOM 0 HB3 ASP A 35 6.510 14.102 -1.452 1.00 31.43 H new ATOM 558 N GLU A 36 6.899 12.319 2.110 1.00 32.11 N ATOM 559 CA GLU A 36 6.969 12.150 3.565 1.00 21.53 C ATOM 560 C GLU A 36 5.623 11.651 4.065 1.00 22.32 C ATOM 561 O GLU A 36 5.549 10.691 4.825 1.00 33.40 O ATOM 562 CB GLU A 36 7.310 13.467 4.266 1.00 60.21 C ATOM 563 CG GLU A 36 7.479 13.335 5.769 1.00 32.22 C ATOM 564 CD GLU A 36 7.841 14.640 6.426 1.00 41.43 C ATOM 565 OE1 GLU A 36 6.925 15.414 6.765 1.00 31.15 O ATOM 566 OE2 GLU A 36 9.046 14.897 6.615 1.00 15.02 O ATOM 0 H GLU A 36 5.970 12.141 1.729 1.00 32.11 H new ATOM 0 HA GLU A 36 7.757 11.432 3.793 1.00 21.53 H new ATOM 0 HB2 GLU A 36 8.230 13.867 3.840 1.00 60.21 H new ATOM 0 HB3 GLU A 36 6.522 14.192 4.061 1.00 60.21 H new ATOM 0 HG2 GLU A 36 6.553 12.958 6.204 1.00 32.22 H new ATOM 0 HG3 GLU A 36 8.254 12.598 5.981 1.00 32.22 H new ATOM 573 N ASP A 37 4.559 12.311 3.588 1.00 23.20 N ATOM 574 CA ASP A 37 3.179 11.960 3.930 1.00 40.41 C ATOM 575 C ASP A 37 2.824 10.602 3.330 1.00 54.11 C ATOM 576 O ASP A 37 2.229 9.757 3.994 1.00 22.33 O ATOM 577 CB ASP A 37 2.210 13.043 3.417 1.00 62.31 C ATOM 578 CG ASP A 37 0.761 12.743 3.760 1.00 21.43 C ATOM 579 OD1 ASP A 37 0.353 12.997 4.909 1.00 64.34 O ATOM 580 OD2 ASP A 37 0.019 12.269 2.874 1.00 62.02 O ATOM 0 H ASP A 37 4.634 13.105 2.952 1.00 23.20 H new ATOM 0 HA ASP A 37 3.087 11.900 5.015 1.00 40.41 H new ATOM 0 HB2 ASP A 37 2.488 14.006 3.845 1.00 62.31 H new ATOM 0 HB3 ASP A 37 2.312 13.133 2.336 1.00 62.31 H new ATOM 585 N MET A 38 3.246 10.396 2.078 1.00 64.15 N ATOM 586 CA MET A 38 3.037 9.136 1.366 1.00 25.50 C ATOM 587 C MET A 38 3.928 8.016 1.926 1.00 61.53 C ATOM 588 O MET A 38 3.574 6.851 1.837 1.00 30.13 O ATOM 589 CB MET A 38 3.306 9.319 -0.129 1.00 34.42 C ATOM 590 CG MET A 38 2.256 8.663 -1.012 1.00 21.42 C ATOM 591 SD MET A 38 0.619 9.388 -0.781 1.00 30.45 S ATOM 592 CE MET A 38 -0.370 8.385 -1.889 1.00 34.34 C ATOM 0 H MET A 38 3.742 11.100 1.532 1.00 64.15 H new ATOM 0 HA MET A 38 1.997 8.844 1.512 1.00 25.50 H new ATOM 0 HB2 MET A 38 3.348 10.384 -0.356 1.00 34.42 H new ATOM 0 HB3 MET A 38 4.284 8.903 -0.369 1.00 34.42 H new ATOM 0 HG2 MET A 38 2.550 8.761 -2.057 1.00 21.42 H new ATOM 0 HG3 MET A 38 2.213 7.596 -0.791 1.00 21.42 H new ATOM 0 HE1 MET A 38 -1.337 8.182 -1.430 1.00 34.34 H new ATOM 0 HE2 MET A 38 -0.519 8.919 -2.828 1.00 34.34 H new ATOM 0 HE3 MET A 38 0.144 7.444 -2.084 1.00 34.34 H new ATOM 602 N ARG A 39 5.078 8.388 2.505 1.00 34.54 N ATOM 603 CA ARG A 39 6.031 7.428 3.086 1.00 61.13 C ATOM 604 C ARG A 39 5.531 6.878 4.427 1.00 5.35 C ATOM 605 O ARG A 39 5.584 5.669 4.663 1.00 61.55 O ATOM 606 CB ARG A 39 7.388 8.103 3.280 1.00 3.04 C ATOM 607 CG ARG A 39 8.498 7.158 3.720 1.00 34.31 C ATOM 608 CD ARG A 39 9.762 7.917 4.085 1.00 75.01 C ATOM 609 NE ARG A 39 10.308 8.663 2.959 1.00 14.44 N ATOM 610 CZ ARG A 39 10.601 9.964 2.974 1.00 43.12 C ATOM 611 NH1 ARG A 39 10.333 10.705 4.042 1.00 75.22 N ATOM 612 NH2 ARG A 39 11.159 10.521 1.912 1.00 54.22 N ATOM 0 H ARG A 39 5.375 9.361 2.584 1.00 34.54 H new ATOM 0 HA ARG A 39 6.128 6.591 2.395 1.00 61.13 H new ATOM 0 HB2 ARG A 39 7.681 8.579 2.345 1.00 3.04 H new ATOM 0 HB3 ARG A 39 7.285 8.895 4.022 1.00 3.04 H new ATOM 0 HG2 ARG A 39 8.162 6.575 4.577 1.00 34.31 H new ATOM 0 HG3 ARG A 39 8.715 6.452 2.919 1.00 34.31 H new ATOM 0 HD2 ARG A 39 9.546 8.605 4.902 1.00 75.01 H new ATOM 0 HD3 ARG A 39 10.512 7.215 4.449 1.00 75.01 H new ATOM 0 HE ARG A 39 10.479 8.151 2.093 1.00 14.44 H new ATOM 0 HH11 ARG A 39 9.899 10.280 4.862 1.00 75.22 H new ATOM 0 HH12 ARG A 39 10.561 11.699 4.043 1.00 75.22 H new ATOM 0 HH21 ARG A 39 11.363 9.956 1.088 1.00 54.22 H new ATOM 0 HH22 ARG A 39 11.385 11.516 1.917 1.00 54.22 H new ATOM 626 N GLU A 40 5.057 7.776 5.303 1.00 62.23 N ATOM 627 CA GLU A 40 4.452 7.393 6.592 1.00 50.04 C ATOM 628 C GLU A 40 3.183 6.559 6.390 1.00 73.02 C ATOM 629 O GLU A 40 2.885 5.656 7.172 1.00 4.23 O ATOM 630 CB GLU A 40 4.104 8.641 7.408 1.00 44.32 C ATOM 631 CG GLU A 40 5.299 9.472 7.847 1.00 53.24 C ATOM 632 CD GLU A 40 6.172 8.767 8.862 1.00 64.45 C ATOM 633 OE1 GLU A 40 5.827 8.775 10.061 1.00 24.14 O ATOM 634 OE2 GLU A 40 7.209 8.200 8.471 1.00 14.41 O ATOM 0 H GLU A 40 5.081 8.783 5.142 1.00 62.23 H new ATOM 0 HA GLU A 40 5.185 6.791 7.129 1.00 50.04 H new ATOM 0 HB2 GLU A 40 3.440 9.271 6.816 1.00 44.32 H new ATOM 0 HB3 GLU A 40 3.548 8.335 8.294 1.00 44.32 H new ATOM 0 HG2 GLU A 40 5.899 9.724 6.973 1.00 53.24 H new ATOM 0 HG3 GLU A 40 4.944 10.411 8.272 1.00 53.24 H new ATOM 641 N LEU A 41 2.454 6.884 5.324 1.00 71.41 N ATOM 642 CA LEU A 41 1.270 6.150 4.904 1.00 12.33 C ATOM 643 C LEU A 41 1.639 4.743 4.433 1.00 71.31 C ATOM 644 O LEU A 41 0.974 3.784 4.785 1.00 12.21 O ATOM 645 CB LEU A 41 0.593 6.935 3.778 1.00 23.14 C ATOM 646 CG LEU A 41 -0.638 6.307 3.131 1.00 43.53 C ATOM 647 CD1 LEU A 41 -1.797 6.224 4.109 1.00 31.25 C ATOM 648 CD2 LEU A 41 -1.026 7.108 1.906 1.00 34.50 C ATOM 0 H LEU A 41 2.676 7.677 4.722 1.00 71.41 H new ATOM 0 HA LEU A 41 0.587 6.042 5.746 1.00 12.33 H new ATOM 0 HB2 LEU A 41 0.307 7.911 4.171 1.00 23.14 H new ATOM 0 HB3 LEU A 41 1.333 7.110 2.997 1.00 23.14 H new ATOM 0 HG LEU A 41 -0.393 5.287 2.833 1.00 43.53 H new ATOM 0 HD11 LEU A 41 -2.658 5.772 3.616 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -1.508 5.614 4.965 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -2.059 7.226 4.449 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -1.905 6.661 1.442 1.00 34.50 H new ATOM 0 HD22 LEU A 41 -1.252 8.133 2.198 1.00 34.50 H new ATOM 0 HD23 LEU A 41 -0.201 7.107 1.194 1.00 34.50 H new ATOM 660 N ALA A 42 2.739 4.648 3.681 1.00 72.15 N ATOM 661 CA ALA A 42 3.194 3.402 3.062 1.00 4.42 C ATOM 662 C ALA A 42 3.574 2.323 4.075 1.00 40.01 C ATOM 663 O ALA A 42 3.297 1.145 3.851 1.00 43.15 O ATOM 664 CB ALA A 42 4.369 3.688 2.152 1.00 33.21 C ATOM 0 H ALA A 42 3.345 5.444 3.483 1.00 72.15 H new ATOM 0 HA ALA A 42 2.353 3.009 2.491 1.00 4.42 H new ATOM 0 HB1 ALA A 42 4.707 2.760 1.692 1.00 33.21 H new ATOM 0 HB2 ALA A 42 4.065 4.389 1.375 1.00 33.21 H new ATOM 0 HB3 ALA A 42 5.182 4.122 2.734 1.00 33.21 H new ATOM 670 N LYS A 43 4.199 2.739 5.180 1.00 21.15 N ATOM 671 CA LYS A 43 4.577 1.834 6.271 1.00 51.41 C ATOM 672 C LYS A 43 3.335 1.216 6.936 1.00 51.43 C ATOM 673 O LYS A 43 3.292 0.010 7.204 1.00 3.03 O ATOM 674 CB LYS A 43 5.409 2.600 7.311 1.00 64.31 C ATOM 675 CG LYS A 43 5.940 1.734 8.450 1.00 34.10 C ATOM 676 CD LYS A 43 6.742 2.545 9.463 1.00 31.15 C ATOM 677 CE LYS A 43 8.030 3.099 8.863 1.00 34.13 C ATOM 678 NZ LYS A 43 8.987 2.027 8.479 1.00 1.32 N ATOM 0 H LYS A 43 4.457 3.712 5.344 1.00 21.15 H new ATOM 0 HA LYS A 43 5.173 1.022 5.855 1.00 51.41 H new ATOM 0 HB2 LYS A 43 6.251 3.075 6.808 1.00 64.31 H new ATOM 0 HB3 LYS A 43 4.798 3.399 7.732 1.00 64.31 H new ATOM 0 HG2 LYS A 43 5.105 1.248 8.955 1.00 34.10 H new ATOM 0 HG3 LYS A 43 6.568 0.943 8.041 1.00 34.10 H new ATOM 0 HD2 LYS A 43 6.131 3.369 9.833 1.00 31.15 H new ATOM 0 HD3 LYS A 43 6.983 1.917 10.321 1.00 31.15 H new ATOM 0 HE2 LYS A 43 7.789 3.698 7.985 1.00 34.13 H new ATOM 0 HE3 LYS A 43 8.505 3.765 9.583 1.00 34.13 H new ATOM 0 HZ1 LYS A 43 9.910 2.450 8.253 1.00 1.32 H new ATOM 0 HZ2 LYS A 43 9.096 1.360 9.269 1.00 1.32 H new ATOM 0 HZ3 LYS A 43 8.625 1.521 7.646 1.00 1.32 H new ATOM 692 N ARG A 44 2.323 2.052 7.159 1.00 22.32 N ATOM 693 CA ARG A 44 1.087 1.635 7.814 1.00 71.34 C ATOM 694 C ARG A 44 0.212 0.763 6.906 1.00 60.11 C ATOM 695 O ARG A 44 -0.447 -0.164 7.382 1.00 3.04 O ATOM 696 CB ARG A 44 0.304 2.865 8.275 1.00 33.31 C ATOM 697 CG ARG A 44 1.030 3.699 9.323 1.00 41.11 C ATOM 698 CD ARG A 44 0.212 4.902 9.757 1.00 40.24 C ATOM 699 NE ARG A 44 0.070 5.907 8.700 1.00 74.30 N ATOM 700 CZ ARG A 44 -1.103 6.367 8.250 1.00 73.51 C ATOM 701 NH1 ARG A 44 -2.247 5.841 8.670 1.00 50.22 N ATOM 702 NH2 ARG A 44 -1.134 7.358 7.377 1.00 23.41 N ATOM 0 H ARG A 44 2.337 3.036 6.891 1.00 22.32 H new ATOM 0 HA ARG A 44 1.362 1.027 8.676 1.00 71.34 H new ATOM 0 HB2 ARG A 44 0.089 3.492 7.410 1.00 33.31 H new ATOM 0 HB3 ARG A 44 -0.655 2.543 8.681 1.00 33.31 H new ATOM 0 HG2 ARG A 44 1.251 3.078 10.191 1.00 41.11 H new ATOM 0 HG3 ARG A 44 1.985 4.036 8.921 1.00 41.11 H new ATOM 0 HD2 ARG A 44 -0.778 4.568 10.069 1.00 40.24 H new ATOM 0 HD3 ARG A 44 0.683 5.361 10.626 1.00 40.24 H new ATOM 0 HE ARG A 44 0.921 6.280 8.280 1.00 74.30 H new ATOM 0 HH11 ARG A 44 -2.239 5.076 9.345 1.00 50.22 H new ATOM 0 HH12 ARG A 44 -3.134 6.202 8.318 1.00 50.22 H new ATOM 0 HH21 ARG A 44 -0.263 7.773 7.045 1.00 23.41 H new ATOM 0 HH22 ARG A 44 -2.029 7.708 7.034 1.00 23.41 H new ATOM 716 N THR A 45 0.229 1.052 5.603 1.00 72.51 N ATOM 717 CA THR A 45 -0.567 0.311 4.628 1.00 63.32 C ATOM 718 C THR A 45 -0.003 -1.102 4.418 1.00 41.01 C ATOM 719 O THR A 45 -0.766 -2.061 4.379 1.00 22.53 O ATOM 720 CB THR A 45 -0.643 1.062 3.274 1.00 2.40 C ATOM 721 OG1 THR A 45 -1.108 2.398 3.488 1.00 1.41 O ATOM 722 CG2 THR A 45 -1.579 0.373 2.290 1.00 73.11 C ATOM 0 H THR A 45 0.791 1.801 5.198 1.00 72.51 H new ATOM 0 HA THR A 45 -1.577 0.227 5.029 1.00 63.32 H new ATOM 0 HB THR A 45 0.361 1.065 2.849 1.00 2.40 H new ATOM 0 HG1 THR A 45 -0.418 2.914 3.955 1.00 1.41 H new ATOM 0 HG21 THR A 45 -1.601 0.934 1.356 1.00 73.11 H new ATOM 0 HG22 THR A 45 -1.223 -0.639 2.097 1.00 73.11 H new ATOM 0 HG23 THR A 45 -2.583 0.331 2.712 1.00 73.11 H new ATOM 730 N LEU A 46 1.334 -1.226 4.346 1.00 3.33 N ATOM 731 CA LEU A 46 1.991 -2.532 4.165 1.00 12.15 C ATOM 732 C LEU A 46 1.783 -3.464 5.354 1.00 43.44 C ATOM 733 O LEU A 46 1.766 -4.678 5.186 1.00 30.35 O ATOM 734 CB LEU A 46 3.490 -2.380 3.915 1.00 42.33 C ATOM 735 CG LEU A 46 3.900 -1.875 2.532 1.00 62.53 C ATOM 736 CD1 LEU A 46 5.405 -1.968 2.388 1.00 3.51 C ATOM 737 CD2 LEU A 46 3.214 -2.667 1.424 1.00 12.24 C ATOM 0 H LEU A 46 1.980 -0.439 4.410 1.00 3.33 H new ATOM 0 HA LEU A 46 1.518 -2.976 3.289 1.00 12.15 H new ATOM 0 HB2 LEU A 46 3.893 -1.696 4.662 1.00 42.33 H new ATOM 0 HB3 LEU A 46 3.964 -3.348 4.080 1.00 42.33 H new ATOM 0 HG LEU A 46 3.586 -0.836 2.437 1.00 62.53 H new ATOM 0 HD11 LEU A 46 5.699 -1.608 1.402 1.00 3.51 H new ATOM 0 HD12 LEU A 46 5.882 -1.357 3.154 1.00 3.51 H new ATOM 0 HD13 LEU A 46 5.718 -3.006 2.504 1.00 3.51 H new ATOM 0 HD21 LEU A 46 3.528 -2.282 0.454 1.00 12.24 H new ATOM 0 HD22 LEU A 46 3.490 -3.718 1.504 1.00 12.24 H new ATOM 0 HD23 LEU A 46 2.133 -2.568 1.521 1.00 12.24 H new ATOM 749 N ALA A 47 1.625 -2.891 6.551 1.00 24.41 N ATOM 750 CA ALA A 47 1.353 -3.663 7.763 1.00 40.24 C ATOM 751 C ALA A 47 -0.071 -4.251 7.770 1.00 51.43 C ATOM 752 O ALA A 47 -0.353 -5.192 8.503 1.00 15.34 O ATOM 753 CB ALA A 47 1.575 -2.795 8.988 1.00 44.21 C ATOM 0 H ALA A 47 1.682 -1.884 6.705 1.00 24.41 H new ATOM 0 HA ALA A 47 2.046 -4.504 7.783 1.00 40.24 H new ATOM 0 HB1 ALA A 47 1.371 -3.376 9.887 1.00 44.21 H new ATOM 0 HB2 ALA A 47 2.608 -2.449 9.006 1.00 44.21 H new ATOM 0 HB3 ALA A 47 0.905 -1.936 8.951 1.00 44.21 H new ATOM 759 N LYS A 48 -0.961 -3.684 6.953 1.00 64.33 N ATOM 760 CA LYS A 48 -2.325 -4.193 6.808 1.00 65.22 C ATOM 761 C LYS A 48 -2.407 -5.291 5.744 1.00 31.12 C ATOM 762 O LYS A 48 -3.250 -6.180 5.835 1.00 5.13 O ATOM 763 CB LYS A 48 -3.295 -3.064 6.449 1.00 41.33 C ATOM 764 CG LYS A 48 -4.291 -2.712 7.552 1.00 11.02 C ATOM 765 CD LYS A 48 -3.864 -1.498 8.375 1.00 12.44 C ATOM 766 CE LYS A 48 -2.692 -1.797 9.298 1.00 21.41 C ATOM 767 NZ LYS A 48 -2.190 -0.576 9.967 1.00 10.35 N ATOM 0 H LYS A 48 -0.759 -2.866 6.378 1.00 64.33 H new ATOM 0 HA LYS A 48 -2.609 -4.620 7.770 1.00 65.22 H new ATOM 0 HB2 LYS A 48 -2.719 -2.173 6.199 1.00 41.33 H new ATOM 0 HB3 LYS A 48 -3.848 -3.348 5.554 1.00 41.33 H new ATOM 0 HG2 LYS A 48 -5.266 -2.517 7.105 1.00 11.02 H new ATOM 0 HG3 LYS A 48 -4.410 -3.570 8.214 1.00 11.02 H new ATOM 0 HD2 LYS A 48 -3.593 -0.685 7.702 1.00 12.44 H new ATOM 0 HD3 LYS A 48 -4.710 -1.151 8.969 1.00 12.44 H new ATOM 0 HE2 LYS A 48 -2.999 -2.523 10.051 1.00 21.41 H new ATOM 0 HE3 LYS A 48 -1.886 -2.254 8.724 1.00 21.41 H new ATOM 0 HZ1 LYS A 48 -1.734 -0.835 10.865 1.00 10.35 H new ATOM 0 HZ2 LYS A 48 -1.499 -0.102 9.351 1.00 10.35 H new ATOM 0 HZ3 LYS A 48 -2.984 0.068 10.155 1.00 10.35 H new ATOM 781 N ILE A 49 -1.521 -5.226 4.740 1.00 34.51 N ATOM 782 CA ILE A 49 -1.523 -6.203 3.642 1.00 34.32 C ATOM 783 C ILE A 49 -0.613 -7.404 3.979 1.00 60.54 C ATOM 784 O ILE A 49 -0.668 -8.442 3.320 1.00 65.01 O ATOM 785 CB ILE A 49 -1.056 -5.578 2.289 1.00 14.11 C ATOM 786 CG1 ILE A 49 -1.568 -4.145 2.115 1.00 23.13 C ATOM 787 CG2 ILE A 49 -1.569 -6.421 1.130 1.00 32.13 C ATOM 788 CD1 ILE A 49 -0.873 -3.378 1.008 1.00 4.30 C ATOM 0 H ILE A 49 -0.797 -4.511 4.666 1.00 34.51 H new ATOM 0 HA ILE A 49 -2.555 -6.536 3.527 1.00 34.32 H new ATOM 0 HB ILE A 49 0.034 -5.557 2.299 1.00 14.11 H new ATOM 0 HG12 ILE A 49 -2.638 -4.174 1.908 1.00 23.13 H new ATOM 0 HG13 ILE A 49 -1.439 -3.606 3.054 1.00 23.13 H new ATOM 0 HG21 ILE A 49 -1.241 -5.982 0.188 1.00 32.13 H new ATOM 0 HG22 ILE A 49 -1.175 -7.434 1.215 1.00 32.13 H new ATOM 0 HG23 ILE A 49 -2.658 -6.452 1.157 1.00 32.13 H new ATOM 0 HD11 ILE A 49 -1.289 -2.372 0.945 1.00 4.30 H new ATOM 0 HD12 ILE A 49 0.194 -3.316 1.222 1.00 4.30 H new ATOM 0 HD13 ILE A 49 -1.023 -3.893 0.059 1.00 4.30 H new ATOM 800 N ALA A 50 0.238 -7.245 5.002 1.00 72.33 N ATOM 801 CA ALA A 50 1.134 -8.313 5.476 1.00 71.13 C ATOM 802 C ALA A 50 0.394 -9.600 5.942 1.00 23.15 C ATOM 803 O ALA A 50 0.799 -10.683 5.523 1.00 5.33 O ATOM 804 CB ALA A 50 2.073 -7.780 6.558 1.00 43.30 C ATOM 0 H ALA A 50 0.326 -6.374 5.525 1.00 72.33 H new ATOM 0 HA ALA A 50 1.725 -8.623 4.614 1.00 71.13 H new ATOM 0 HB1 ALA A 50 2.729 -8.582 6.898 1.00 43.30 H new ATOM 0 HB2 ALA A 50 2.674 -6.968 6.150 1.00 43.30 H new ATOM 0 HB3 ALA A 50 1.486 -7.410 7.399 1.00 43.30 H new ATOM 810 N PRO A 51 -0.700 -9.539 6.782 1.00 13.14 N ATOM 811 CA PRO A 51 -1.502 -10.744 7.105 1.00 64.24 C ATOM 812 C PRO A 51 -2.446 -11.208 5.972 1.00 52.41 C ATOM 813 O PRO A 51 -3.250 -12.119 6.168 1.00 3.52 O ATOM 814 CB PRO A 51 -2.316 -10.310 8.324 1.00 64.01 C ATOM 815 CG PRO A 51 -2.463 -8.845 8.181 1.00 32.43 C ATOM 816 CD PRO A 51 -1.189 -8.365 7.553 1.00 51.42 C ATOM 0 HA PRO A 51 -0.852 -11.603 7.270 1.00 64.24 H new ATOM 0 HB2 PRO A 51 -3.287 -10.804 8.347 1.00 64.01 H new ATOM 0 HB3 PRO A 51 -1.805 -10.567 9.252 1.00 64.01 H new ATOM 0 HG2 PRO A 51 -3.323 -8.597 7.559 1.00 32.43 H new ATOM 0 HG3 PRO A 51 -2.624 -8.372 9.150 1.00 32.43 H new ATOM 0 HD2 PRO A 51 -1.363 -7.507 6.904 1.00 51.42 H new ATOM 0 HD3 PRO A 51 -0.466 -8.054 8.307 1.00 51.42 H new ATOM 824 N LEU A 52 -2.342 -10.588 4.799 1.00 51.54 N ATOM 825 CA LEU A 52 -3.133 -10.983 3.640 1.00 52.10 C ATOM 826 C LEU A 52 -2.265 -11.715 2.626 1.00 32.54 C ATOM 827 O LEU A 52 -1.050 -11.823 2.795 1.00 31.53 O ATOM 828 CB LEU A 52 -3.745 -9.761 2.949 1.00 13.44 C ATOM 829 CG LEU A 52 -4.712 -8.917 3.773 1.00 31.41 C ATOM 830 CD1 LEU A 52 -5.177 -7.742 2.943 1.00 2.32 C ATOM 831 CD2 LEU A 52 -5.908 -9.738 4.232 1.00 51.53 C ATOM 0 H LEU A 52 -1.712 -9.804 4.627 1.00 51.54 H new ATOM 0 HA LEU A 52 -3.927 -11.638 3.999 1.00 52.10 H new ATOM 0 HB2 LEU A 52 -2.932 -9.117 2.615 1.00 13.44 H new ATOM 0 HB3 LEU A 52 -4.268 -10.102 2.056 1.00 13.44 H new ATOM 0 HG LEU A 52 -4.193 -8.560 4.663 1.00 31.41 H new ATOM 0 HD11 LEU A 52 -5.869 -7.135 3.527 1.00 2.32 H new ATOM 0 HD12 LEU A 52 -4.317 -7.137 2.655 1.00 2.32 H new ATOM 0 HD13 LEU A 52 -5.681 -8.106 2.047 1.00 2.32 H new ATOM 0 HD21 LEU A 52 -6.579 -9.108 4.817 1.00 51.53 H new ATOM 0 HD22 LEU A 52 -6.439 -10.124 3.362 1.00 51.53 H new ATOM 0 HD23 LEU A 52 -5.564 -10.570 4.846 1.00 51.53 H new ATOM 843 N THR A 53 -2.902 -12.225 1.585 1.00 53.40 N ATOM 844 CA THR A 53 -2.198 -12.725 0.411 1.00 51.14 C ATOM 845 C THR A 53 -2.501 -11.801 -0.774 1.00 11.54 C ATOM 846 O THR A 53 -3.061 -10.713 -0.590 1.00 71.43 O ATOM 847 CB THR A 53 -2.599 -14.182 0.064 1.00 55.22 C ATOM 848 OG1 THR A 53 -3.986 -14.243 -0.277 1.00 54.12 O ATOM 849 CG2 THR A 53 -2.320 -15.125 1.222 1.00 72.51 C ATOM 0 H THR A 53 -3.917 -12.305 1.528 1.00 53.40 H new ATOM 0 HA THR A 53 -1.130 -12.732 0.628 1.00 51.14 H new ATOM 0 HB THR A 53 -1.997 -14.497 -0.788 1.00 55.22 H new ATOM 0 HG1 THR A 53 -4.267 -15.180 -0.340 1.00 54.12 H new ATOM 0 HG21 THR A 53 -2.613 -16.138 0.945 1.00 72.51 H new ATOM 0 HG22 THR A 53 -1.256 -15.106 1.458 1.00 72.51 H new ATOM 0 HG23 THR A 53 -2.891 -14.808 2.095 1.00 72.51 H new ATOM 857 N GLU A 54 -2.146 -12.228 -1.984 1.00 45.32 N ATOM 858 CA GLU A 54 -2.467 -11.467 -3.192 1.00 60.21 C ATOM 859 C GLU A 54 -3.857 -11.848 -3.714 1.00 60.34 C ATOM 860 O GLU A 54 -4.370 -11.208 -4.624 1.00 70.21 O ATOM 861 CB GLU A 54 -1.385 -11.604 -4.299 1.00 43.01 C ATOM 862 CG GLU A 54 -0.981 -13.033 -4.674 1.00 30.03 C ATOM 863 CD GLU A 54 0.001 -13.643 -3.690 1.00 60.41 C ATOM 864 OE1 GLU A 54 1.144 -13.157 -3.614 1.00 62.45 O ATOM 865 OE2 GLU A 54 -0.390 -14.573 -2.953 1.00 32.35 O ATOM 0 H GLU A 54 -1.637 -13.095 -2.155 1.00 45.32 H new ATOM 0 HA GLU A 54 -2.478 -10.414 -2.912 1.00 60.21 H new ATOM 0 HB2 GLU A 54 -1.748 -11.103 -5.197 1.00 43.01 H new ATOM 0 HB3 GLU A 54 -0.492 -11.069 -3.974 1.00 43.01 H new ATOM 0 HG2 GLU A 54 -1.873 -13.657 -4.724 1.00 30.03 H new ATOM 0 HG3 GLU A 54 -0.537 -13.031 -5.670 1.00 30.03 H new ATOM 872 N ASN A 55 -4.456 -12.882 -3.114 1.00 3.21 N ATOM 873 CA ASN A 55 -5.854 -13.239 -3.361 1.00 10.52 C ATOM 874 C ASN A 55 -6.773 -12.218 -2.690 1.00 41.44 C ATOM 875 O ASN A 55 -7.693 -11.697 -3.319 1.00 4.44 O ATOM 876 CB ASN A 55 -6.145 -14.661 -2.838 1.00 71.22 C ATOM 877 CG ASN A 55 -7.590 -15.096 -3.005 1.00 73.00 C ATOM 878 OD1 ASN A 55 -7.982 -15.602 -4.053 1.00 63.24 O ATOM 879 ND2 ASN A 55 -8.379 -14.943 -1.951 1.00 42.04 N ATOM 0 H ASN A 55 -3.986 -13.492 -2.446 1.00 3.21 H new ATOM 0 HA ASN A 55 -6.041 -13.228 -4.435 1.00 10.52 H new ATOM 0 HB2 ASN A 55 -5.501 -15.368 -3.360 1.00 71.22 H new ATOM 0 HB3 ASN A 55 -5.881 -14.710 -1.781 1.00 71.22 H new ATOM 0 HD21 ASN A 55 -9.351 -15.251 -1.992 1.00 42.04 H new ATOM 0 HD22 ASN A 55 -8.015 -14.518 -1.099 1.00 42.04 H new ATOM 886 N GLU A 56 -6.484 -11.914 -1.415 1.00 62.50 N ATOM 887 CA GLU A 56 -7.259 -10.936 -0.646 1.00 64.34 C ATOM 888 C GLU A 56 -7.008 -9.515 -1.128 1.00 63.32 C ATOM 889 O GLU A 56 -7.883 -8.656 -1.007 1.00 43.13 O ATOM 890 CB GLU A 56 -6.962 -11.010 0.850 1.00 31.20 C ATOM 891 CG GLU A 56 -7.517 -12.241 1.552 1.00 11.12 C ATOM 892 CD GLU A 56 -6.619 -13.451 1.440 1.00 52.14 C ATOM 893 OE1 GLU A 56 -5.575 -13.481 2.116 1.00 11.24 O ATOM 894 OE2 GLU A 56 -6.939 -14.359 0.655 1.00 2.43 O ATOM 0 H GLU A 56 -5.714 -12.336 -0.895 1.00 62.50 H new ATOM 0 HA GLU A 56 -8.306 -11.193 -0.809 1.00 64.34 H new ATOM 0 HB2 GLU A 56 -5.882 -10.984 0.993 1.00 31.20 H new ATOM 0 HB3 GLU A 56 -7.369 -10.121 1.331 1.00 31.20 H new ATOM 0 HG2 GLU A 56 -7.673 -12.010 2.606 1.00 11.12 H new ATOM 0 HG3 GLU A 56 -8.493 -12.482 1.130 1.00 11.12 H new ATOM 901 N TYR A 57 -5.804 -9.267 -1.655 1.00 22.21 N ATOM 902 CA TYR A 57 -5.500 -7.977 -2.252 1.00 31.22 C ATOM 903 C TYR A 57 -6.282 -7.789 -3.557 1.00 3.45 C ATOM 904 O TYR A 57 -6.746 -6.698 -3.832 1.00 2.33 O ATOM 905 CB TYR A 57 -3.990 -7.789 -2.508 1.00 32.22 C ATOM 906 CG TYR A 57 -3.679 -6.406 -3.057 1.00 31.11 C ATOM 907 CD1 TYR A 57 -3.623 -5.306 -2.218 1.00 32.20 C ATOM 908 CD2 TYR A 57 -3.524 -6.197 -4.426 1.00 13.54 C ATOM 909 CE1 TYR A 57 -3.430 -4.037 -2.723 1.00 50.31 C ATOM 910 CE2 TYR A 57 -3.315 -4.934 -4.935 1.00 30.31 C ATOM 911 CZ TYR A 57 -3.276 -3.856 -4.083 1.00 74.34 C ATOM 912 OH TYR A 57 -3.101 -2.590 -4.592 1.00 13.20 O ATOM 0 H TYR A 57 -5.037 -9.939 -1.677 1.00 22.21 H new ATOM 0 HA TYR A 57 -5.807 -7.216 -1.534 1.00 31.22 H new ATOM 0 HB2 TYR A 57 -3.442 -7.943 -1.579 1.00 32.22 H new ATOM 0 HB3 TYR A 57 -3.643 -8.546 -3.212 1.00 32.22 H new ATOM 0 HD1 TYR A 57 -3.732 -5.444 -1.152 1.00 32.20 H new ATOM 0 HD2 TYR A 57 -3.568 -7.040 -5.100 1.00 13.54 H new ATOM 0 HE1 TYR A 57 -3.399 -3.188 -2.057 1.00 50.31 H new ATOM 0 HE2 TYR A 57 -3.183 -4.792 -5.997 1.00 30.31 H new ATOM 0 HH TYR A 57 -3.007 -2.639 -5.566 1.00 13.20 H new ATOM 922 N ALA A 58 -6.453 -8.865 -4.333 1.00 22.21 N ATOM 923 CA ALA A 58 -7.144 -8.794 -5.626 1.00 2.11 C ATOM 924 C ALA A 58 -8.661 -8.645 -5.460 1.00 5.11 C ATOM 925 O ALA A 58 -9.356 -8.266 -6.401 1.00 70.34 O ATOM 926 CB ALA A 58 -6.813 -10.009 -6.472 1.00 72.41 C ATOM 0 H ALA A 58 -6.121 -9.798 -4.087 1.00 22.21 H new ATOM 0 HA ALA A 58 -6.787 -7.901 -6.139 1.00 2.11 H new ATOM 0 HB1 ALA A 58 -7.334 -9.940 -7.427 1.00 72.41 H new ATOM 0 HB2 ALA A 58 -5.738 -10.049 -6.647 1.00 72.41 H new ATOM 0 HB3 ALA A 58 -7.129 -10.912 -5.951 1.00 72.41 H new ATOM 932 N GLU A 59 -9.155 -8.961 -4.260 1.00 24.24 N ATOM 933 CA GLU A 59 -10.537 -8.671 -3.875 1.00 51.23 C ATOM 934 C GLU A 59 -10.769 -7.161 -3.776 1.00 23.11 C ATOM 935 O GLU A 59 -11.827 -6.660 -4.155 1.00 74.23 O ATOM 936 CB GLU A 59 -10.868 -9.330 -2.530 1.00 40.42 C ATOM 937 CG GLU A 59 -10.810 -10.849 -2.545 1.00 0.31 C ATOM 938 CD GLU A 59 -11.871 -11.464 -3.424 1.00 24.41 C ATOM 939 OE1 GLU A 59 -12.974 -11.730 -2.917 1.00 0.34 O ATOM 940 OE2 GLU A 59 -11.610 -11.686 -4.617 1.00 11.25 O ATOM 0 H GLU A 59 -8.610 -9.423 -3.532 1.00 24.24 H new ATOM 0 HA GLU A 59 -11.192 -9.078 -4.645 1.00 51.23 H new ATOM 0 HB2 GLU A 59 -10.173 -8.959 -1.777 1.00 40.42 H new ATOM 0 HB3 GLU A 59 -11.867 -9.019 -2.223 1.00 40.42 H new ATOM 0 HG2 GLU A 59 -9.827 -11.167 -2.892 1.00 0.31 H new ATOM 0 HG3 GLU A 59 -10.925 -11.223 -1.528 1.00 0.31 H new ATOM 947 N LEU A 60 -9.756 -6.452 -3.283 1.00 12.23 N ATOM 948 CA LEU A 60 -9.820 -5.010 -3.103 1.00 64.04 C ATOM 949 C LEU A 60 -9.494 -4.289 -4.401 1.00 1.04 C ATOM 950 O LEU A 60 -10.330 -3.547 -4.927 1.00 2.24 O ATOM 951 CB LEU A 60 -8.824 -4.566 -2.025 1.00 71.04 C ATOM 952 CG LEU A 60 -8.905 -5.296 -0.687 1.00 51.51 C ATOM 953 CD1 LEU A 60 -7.761 -4.862 0.203 1.00 13.42 C ATOM 954 CD2 LEU A 60 -10.228 -5.023 -0.002 1.00 23.14 C ATOM 0 H LEU A 60 -8.868 -6.865 -2.998 1.00 12.23 H new ATOM 0 HA LEU A 60 -10.835 -4.756 -2.796 1.00 64.04 H new ATOM 0 HB2 LEU A 60 -7.815 -4.687 -2.420 1.00 71.04 H new ATOM 0 HB3 LEU A 60 -8.969 -3.501 -1.843 1.00 71.04 H new ATOM 0 HG LEU A 60 -8.832 -6.368 -0.873 1.00 51.51 H new ATOM 0 HD11 LEU A 60 -7.823 -5.386 1.157 1.00 13.42 H new ATOM 0 HD12 LEU A 60 -6.813 -5.100 -0.280 1.00 13.42 H new ATOM 0 HD13 LEU A 60 -7.821 -3.787 0.375 1.00 13.42 H new ATOM 0 HD21 LEU A 60 -10.262 -5.554 0.949 1.00 23.14 H new ATOM 0 HD22 LEU A 60 -10.331 -3.953 0.176 1.00 23.14 H new ATOM 0 HD23 LEU A 60 -11.044 -5.366 -0.638 1.00 23.14 H new ATOM 966 N ALA A 61 -8.273 -4.556 -4.896 1.00 44.43 N ATOM 967 CA ALA A 61 -7.653 -3.864 -6.021 1.00 22.41 C ATOM 968 C ALA A 61 -7.645 -2.352 -5.787 1.00 31.42 C ATOM 969 O ALA A 61 -6.903 -1.871 -4.928 1.00 32.11 O ATOM 970 CB ALA A 61 -8.288 -4.259 -7.355 1.00 13.54 C ATOM 0 H ALA A 61 -7.677 -5.286 -4.505 1.00 44.43 H new ATOM 0 HA ALA A 61 -6.613 -4.183 -6.085 1.00 22.41 H new ATOM 0 HB1 ALA A 61 -7.797 -3.721 -8.165 1.00 13.54 H new ATOM 0 HB2 ALA A 61 -8.172 -5.332 -7.509 1.00 13.54 H new ATOM 0 HB3 ALA A 61 -9.348 -4.006 -7.342 1.00 13.54 H new ATOM 976 N ILE A 62 -8.494 -1.616 -6.509 1.00 41.42 N ATOM 977 CA ILE A 62 -8.611 -0.175 -6.345 1.00 73.05 C ATOM 978 C ILE A 62 -10.083 0.172 -6.085 1.00 72.21 C ATOM 979 O ILE A 62 -10.898 0.209 -7.014 1.00 62.44 O ATOM 980 CB ILE A 62 -8.092 0.604 -7.600 1.00 11.24 C ATOM 981 CG1 ILE A 62 -6.690 0.128 -8.048 1.00 40.42 C ATOM 982 CG2 ILE A 62 -8.076 2.109 -7.341 1.00 21.33 C ATOM 983 CD1 ILE A 62 -5.577 0.321 -7.033 1.00 53.41 C ATOM 0 H ILE A 62 -9.114 -2.005 -7.219 1.00 41.42 H new ATOM 0 HA ILE A 62 -7.991 0.127 -5.501 1.00 73.05 H new ATOM 0 HB ILE A 62 -8.788 0.390 -8.411 1.00 11.24 H new ATOM 0 HG12 ILE A 62 -6.749 -0.931 -8.300 1.00 40.42 H new ATOM 0 HG13 ILE A 62 -6.421 0.658 -8.961 1.00 40.42 H new ATOM 0 HG21 ILE A 62 -7.712 2.627 -8.228 1.00 21.33 H new ATOM 0 HG22 ILE A 62 -9.086 2.449 -7.111 1.00 21.33 H new ATOM 0 HG23 ILE A 62 -7.419 2.326 -6.499 1.00 21.33 H new ATOM 0 HD11 ILE A 62 -4.638 -0.046 -7.448 1.00 53.41 H new ATOM 0 HD12 ILE A 62 -5.480 1.381 -6.797 1.00 53.41 H new ATOM 0 HD13 ILE A 62 -5.813 -0.233 -6.125 1.00 53.41 H new ATOM 995 N PHE A 63 -10.426 0.361 -4.812 1.00 14.02 N ATOM 996 CA PHE A 63 -11.787 0.729 -4.426 1.00 71.11 C ATOM 997 C PHE A 63 -11.967 2.247 -4.343 1.00 21.33 C ATOM 998 O PHE A 63 -12.371 2.886 -5.313 1.00 61.41 O ATOM 999 CB PHE A 63 -12.186 0.090 -3.088 1.00 20.34 C ATOM 1000 CG PHE A 63 -12.708 -1.317 -3.187 1.00 1.41 C ATOM 1001 CD1 PHE A 63 -13.603 -1.680 -4.183 1.00 41.05 C ATOM 1002 CD2 PHE A 63 -12.319 -2.271 -2.267 1.00 61.14 C ATOM 1003 CE1 PHE A 63 -14.091 -2.971 -4.260 1.00 24.32 C ATOM 1004 CE2 PHE A 63 -12.808 -3.560 -2.338 1.00 50.23 C ATOM 1005 CZ PHE A 63 -13.693 -3.910 -3.333 1.00 3.10 C ATOM 0 H PHE A 63 -9.779 0.265 -4.029 1.00 14.02 H new ATOM 0 HA PHE A 63 -12.442 0.346 -5.209 1.00 71.11 H new ATOM 0 HB2 PHE A 63 -11.319 0.094 -2.427 1.00 20.34 H new ATOM 0 HB3 PHE A 63 -12.948 0.712 -2.618 1.00 20.34 H new ATOM 0 HD1 PHE A 63 -13.922 -0.945 -4.907 1.00 41.05 H new ATOM 0 HD2 PHE A 63 -11.625 -2.006 -1.484 1.00 61.14 H new ATOM 0 HE1 PHE A 63 -14.782 -3.243 -5.044 1.00 24.32 H new ATOM 0 HE2 PHE A 63 -12.496 -4.296 -1.611 1.00 50.23 H new ATOM 0 HZ PHE A 63 -14.075 -4.919 -3.387 1.00 3.10 H new ATOM 1015 N ALA A 64 -11.638 2.821 -3.188 1.00 12.14 N ATOM 1016 CA ALA A 64 -11.871 4.232 -2.936 1.00 32.30 C ATOM 1017 C ALA A 64 -10.618 5.048 -3.209 1.00 63.31 C ATOM 1018 O ALA A 64 -9.825 5.314 -2.314 1.00 33.32 O ATOM 1019 CB ALA A 64 -12.359 4.444 -1.509 1.00 75.20 C ATOM 0 H ALA A 64 -11.206 2.322 -2.410 1.00 12.14 H new ATOM 0 HA ALA A 64 -12.648 4.578 -3.618 1.00 32.30 H new ATOM 0 HB1 ALA A 64 -12.529 5.507 -1.337 1.00 75.20 H new ATOM 0 HB2 ALA A 64 -13.291 3.899 -1.358 1.00 75.20 H new ATOM 0 HB3 ALA A 64 -11.607 4.079 -0.809 1.00 75.20 H new ATOM 1025 N ALA A 65 -10.414 5.375 -4.474 1.00 65.41 N ATOM 1026 CA ALA A 65 -9.333 6.270 -4.881 1.00 50.32 C ATOM 1027 C ALA A 65 -9.847 7.286 -5.897 1.00 61.44 C ATOM 1028 O ALA A 65 -9.094 8.089 -6.439 1.00 22.12 O ATOM 1029 CB ALA A 65 -8.165 5.478 -5.453 1.00 31.51 C ATOM 0 H ALA A 65 -10.986 5.033 -5.246 1.00 65.41 H new ATOM 0 HA ALA A 65 -8.976 6.808 -4.002 1.00 50.32 H new ATOM 0 HB1 ALA A 65 -7.371 6.163 -5.750 1.00 31.51 H new ATOM 0 HB2 ALA A 65 -7.787 4.790 -4.697 1.00 31.51 H new ATOM 0 HB3 ALA A 65 -8.500 4.913 -6.323 1.00 31.51 H new