USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 33 ASN : amide:sc= -1.5 K(o=-2.5,f=-8.5!) USER MOD Set 1.2: A 50 ASN : amide:sc= -0.995! C(o=-2.5!,f=-2.5!) USER MOD Single : A 4 THR OG1 : rot -9:sc= 0.716 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00435 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -4.11 K(o=-4.1,f=-9.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.0326 (180deg=-0.225) USER MOD Single : A 34 LYS NZ :NH3+ -157:sc=-0.00649 (180deg=-0.268) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 149:sc= 0.0832 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.73! K(o=-1.7!,f=-0.03) USER MOD Single : A 41 ASN : amide:sc= -0.26 X(o=-0.26,f=-0.44) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 4.898 -3.362 -7.692 1.00 20.22 N ATOM 55 CA THR A 4 4.229 -3.445 -8.984 1.00 0.20 C ATOM 56 C THR A 4 4.273 -4.865 -9.536 1.00 43.23 C ATOM 57 O THR A 4 5.345 -5.450 -9.687 1.00 2.34 O ATOM 58 CB THR A 4 4.866 -2.487 -10.009 1.00 23.43 C ATOM 59 OG1 THR A 4 6.189 -2.132 -9.591 1.00 30.23 O ATOM 60 CG2 THR A 4 4.025 -1.230 -10.170 1.00 63.14 C ATOM 0 HA THR A 4 3.191 -3.154 -8.822 1.00 0.20 H new ATOM 0 HB THR A 4 4.914 -2.998 -10.970 1.00 23.43 H new ATOM 0 HG1 THR A 4 6.342 -2.457 -8.679 1.00 30.23 H new ATOM 0 HG21 THR A 4 4.495 -0.569 -10.898 1.00 63.14 H new ATOM 0 HG22 THR A 4 3.028 -1.501 -10.516 1.00 63.14 H new ATOM 0 HG23 THR A 4 3.949 -0.718 -9.211 1.00 63.14 H new ATOM 68 N GLY A 5 3.101 -5.415 -9.838 1.00 52.41 N ATOM 69 CA GLY A 5 3.029 -6.762 -10.371 1.00 73.34 C ATOM 70 C GLY A 5 1.893 -6.935 -11.360 1.00 53.30 C ATOM 71 O GLY A 5 1.028 -6.067 -11.481 1.00 54.02 O ATOM 0 H GLY A 5 2.200 -4.951 -9.723 1.00 52.41 H new ATOM 0 HA2 GLY A 5 3.972 -7.007 -10.859 1.00 73.34 H new ATOM 0 HA3 GLY A 5 2.902 -7.468 -9.550 1.00 73.34 H new ATOM 75 N LYS A 6 1.894 -8.057 -12.071 1.00 23.21 N ATOM 76 CA LYS A 6 0.857 -8.342 -13.055 1.00 53.30 C ATOM 77 C LYS A 6 0.543 -9.834 -13.099 1.00 11.21 C ATOM 78 O LYS A 6 1.442 -10.664 -13.233 1.00 23.14 O ATOM 79 CB LYS A 6 1.293 -7.861 -14.441 1.00 5.44 C ATOM 80 CG LYS A 6 2.777 -7.552 -14.537 1.00 45.43 C ATOM 81 CD LYS A 6 3.209 -7.331 -15.978 1.00 35.54 C ATOM 82 CE LYS A 6 2.900 -5.916 -16.442 1.00 21.23 C ATOM 83 NZ LYS A 6 3.683 -5.547 -17.653 1.00 43.41 N ATOM 0 H LYS A 6 2.603 -8.785 -11.984 1.00 23.21 H new ATOM 0 HA LYS A 6 -0.045 -7.807 -12.759 1.00 53.30 H new ATOM 0 HB2 LYS A 6 1.041 -8.624 -15.177 1.00 5.44 H new ATOM 0 HB3 LYS A 6 0.726 -6.967 -14.701 1.00 5.44 H new ATOM 0 HG2 LYS A 6 3.003 -6.663 -13.948 1.00 45.43 H new ATOM 0 HG3 LYS A 6 3.349 -8.374 -14.107 1.00 45.43 H new ATOM 0 HD2 LYS A 6 4.278 -7.520 -16.071 1.00 35.54 H new ATOM 0 HD3 LYS A 6 2.701 -8.046 -16.625 1.00 35.54 H new ATOM 0 HE2 LYS A 6 1.835 -5.829 -16.657 1.00 21.23 H new ATOM 0 HE3 LYS A 6 3.121 -5.214 -15.638 1.00 21.23 H new ATOM 0 HZ1 LYS A 6 3.444 -4.576 -17.938 1.00 43.41 H new ATOM 0 HZ2 LYS A 6 4.699 -5.606 -17.440 1.00 43.41 H new ATOM 0 HZ3 LYS A 6 3.453 -6.202 -18.428 1.00 43.41 H new ATOM 97 N CYS A 7 -0.738 -10.168 -12.987 1.00 14.21 N ATOM 98 CA CYS A 7 -1.172 -11.560 -13.015 1.00 4.51 C ATOM 99 C CYS A 7 -2.129 -11.808 -14.177 1.00 65.13 C ATOM 100 O CYS A 7 -2.863 -10.912 -14.595 1.00 22.01 O ATOM 101 CB CYS A 7 -1.849 -11.931 -11.694 1.00 64.42 C ATOM 102 SG CYS A 7 -3.589 -12.441 -11.868 1.00 62.13 S ATOM 0 H CYS A 7 -1.495 -9.493 -12.876 1.00 14.21 H new ATOM 0 HA CYS A 7 -0.291 -12.187 -13.153 1.00 4.51 H new ATOM 0 HB2 CYS A 7 -1.289 -12.741 -11.226 1.00 64.42 H new ATOM 0 HB3 CYS A 7 -1.798 -11.077 -11.019 1.00 64.42 H new ATOM 107 N THR A 8 -2.115 -13.032 -14.696 1.00 72.13 N ATOM 108 CA THR A 8 -2.980 -13.399 -15.810 1.00 60.33 C ATOM 109 C THR A 8 -4.055 -14.386 -15.370 1.00 22.52 C ATOM 110 O THR A 8 -3.751 -15.485 -14.904 1.00 3.21 O ATOM 111 CB THR A 8 -2.173 -14.019 -16.967 1.00 53.43 C ATOM 112 OG1 THR A 8 -3.060 -14.457 -18.003 1.00 2.01 O ATOM 113 CG2 THR A 8 -1.338 -15.192 -16.477 1.00 51.14 C ATOM 0 H THR A 8 -1.514 -13.786 -14.362 1.00 72.13 H new ATOM 0 HA THR A 8 -3.454 -12.481 -16.158 1.00 60.33 H new ATOM 0 HB THR A 8 -1.502 -13.257 -17.362 1.00 53.43 H new ATOM 0 HG1 THR A 8 -2.540 -14.849 -18.735 1.00 2.01 H new ATOM 0 HG21 THR A 8 -0.777 -15.613 -17.311 1.00 51.14 H new ATOM 0 HG22 THR A 8 -0.644 -14.849 -15.710 1.00 51.14 H new ATOM 0 HG23 THR A 8 -1.994 -15.956 -16.058 1.00 51.14 H new ATOM 121 N LYS A 9 -5.314 -13.989 -15.521 1.00 22.35 N ATOM 122 CA LYS A 9 -6.436 -14.840 -15.140 1.00 45.43 C ATOM 123 C LYS A 9 -6.339 -16.203 -15.818 1.00 12.21 C ATOM 124 O LYS A 9 -6.939 -17.177 -15.363 1.00 12.51 O ATOM 125 CB LYS A 9 -7.760 -14.167 -15.509 1.00 62.33 C ATOM 126 CG LYS A 9 -8.983 -14.983 -15.127 1.00 51.43 C ATOM 127 CD LYS A 9 -10.249 -14.143 -15.172 1.00 60.34 C ATOM 128 CE LYS A 9 -10.534 -13.640 -16.579 1.00 73.32 C ATOM 129 NZ LYS A 9 -10.242 -12.187 -16.719 1.00 4.15 N ATOM 0 H LYS A 9 -5.583 -13.083 -15.905 1.00 22.35 H new ATOM 0 HA LYS A 9 -6.399 -14.988 -14.061 1.00 45.43 H new ATOM 0 HB2 LYS A 9 -7.814 -13.195 -15.018 1.00 62.33 H new ATOM 0 HB3 LYS A 9 -7.777 -13.982 -16.583 1.00 62.33 H new ATOM 0 HG2 LYS A 9 -9.083 -15.830 -15.805 1.00 51.43 H new ATOM 0 HG3 LYS A 9 -8.851 -15.391 -14.125 1.00 51.43 H new ATOM 0 HD2 LYS A 9 -11.093 -14.735 -14.818 1.00 60.34 H new ATOM 0 HD3 LYS A 9 -10.149 -13.295 -14.495 1.00 60.34 H new ATOM 0 HE2 LYS A 9 -9.933 -14.202 -17.294 1.00 73.32 H new ATOM 0 HE3 LYS A 9 -11.579 -13.826 -16.826 1.00 73.32 H new ATOM 0 HZ1 LYS A 9 -10.449 -11.883 -17.692 1.00 4.15 H new ATOM 0 HZ2 LYS A 9 -10.834 -11.648 -16.055 1.00 4.15 H new ATOM 0 HZ3 LYS A 9 -9.239 -12.013 -16.508 1.00 4.15 H new ATOM 143 N SER A 10 -5.579 -16.265 -16.907 1.00 14.12 N ATOM 144 CA SER A 10 -5.407 -17.509 -17.648 1.00 45.43 C ATOM 145 C SER A 10 -4.701 -18.557 -16.793 1.00 74.23 C ATOM 146 O SER A 10 -5.108 -19.719 -16.753 1.00 40.30 O ATOM 147 CB SER A 10 -4.608 -17.257 -18.929 1.00 2.14 C ATOM 148 OG SER A 10 -5.267 -16.323 -19.766 1.00 10.44 O ATOM 0 H SER A 10 -5.073 -15.469 -17.295 1.00 14.12 H new ATOM 0 HA SER A 10 -6.395 -17.886 -17.912 1.00 45.43 H new ATOM 0 HB2 SER A 10 -3.615 -16.885 -18.675 1.00 2.14 H new ATOM 0 HB3 SER A 10 -4.469 -18.196 -19.465 1.00 2.14 H new ATOM 0 HG SER A 10 -4.736 -16.178 -20.577 1.00 10.44 H new ATOM 154 N LYS A 11 -3.641 -18.139 -16.110 1.00 52.03 N ATOM 155 CA LYS A 11 -2.878 -19.039 -15.254 1.00 70.32 C ATOM 156 C LYS A 11 -3.116 -18.722 -13.781 1.00 52.14 C ATOM 157 O LYS A 11 -2.641 -19.435 -12.899 1.00 0.34 O ATOM 158 CB LYS A 11 -1.385 -18.937 -15.574 1.00 0.11 C ATOM 159 CG LYS A 11 -0.763 -20.255 -16.003 1.00 0.51 C ATOM 160 CD LYS A 11 0.387 -20.039 -16.972 1.00 3.11 C ATOM 161 CE LYS A 11 1.188 -21.316 -17.180 1.00 55.52 C ATOM 162 NZ LYS A 11 2.509 -21.045 -17.812 1.00 74.31 N ATOM 0 H LYS A 11 -3.291 -17.181 -16.133 1.00 52.03 H new ATOM 0 HA LYS A 11 -3.216 -20.057 -15.447 1.00 70.32 H new ATOM 0 HB2 LYS A 11 -1.241 -18.202 -16.366 1.00 0.11 H new ATOM 0 HB3 LYS A 11 -0.858 -18.565 -14.695 1.00 0.11 H new ATOM 0 HG2 LYS A 11 -0.404 -20.792 -15.125 1.00 0.51 H new ATOM 0 HG3 LYS A 11 -1.522 -20.881 -16.472 1.00 0.51 H new ATOM 0 HD2 LYS A 11 -0.003 -19.693 -17.929 1.00 3.11 H new ATOM 0 HD3 LYS A 11 1.042 -19.255 -16.592 1.00 3.11 H new ATOM 0 HE2 LYS A 11 1.339 -21.810 -16.220 1.00 55.52 H new ATOM 0 HE3 LYS A 11 0.620 -22.003 -17.807 1.00 55.52 H new ATOM 0 HZ1 LYS A 11 3.024 -21.940 -17.937 1.00 74.31 H new ATOM 0 HZ2 LYS A 11 2.365 -20.596 -18.739 1.00 74.31 H new ATOM 0 HZ3 LYS A 11 3.062 -20.409 -17.202 1.00 74.31 H new ATOM 176 N ASN A 12 -3.856 -17.648 -13.524 1.00 73.33 N ATOM 177 CA ASN A 12 -4.158 -17.237 -12.158 1.00 33.51 C ATOM 178 C ASN A 12 -2.884 -17.142 -11.324 1.00 40.04 C ATOM 179 O ASN A 12 -2.785 -17.741 -10.254 1.00 62.22 O ATOM 180 CB ASN A 12 -5.132 -18.224 -11.510 1.00 51.10 C ATOM 181 CG ASN A 12 -5.706 -17.699 -10.208 1.00 61.11 C ATOM 182 OD1 ASN A 12 -5.057 -16.934 -9.494 1.00 61.24 O ATOM 183 ND2 ASN A 12 -6.929 -18.109 -9.893 1.00 20.31 N ATOM 0 H ASN A 12 -4.257 -17.047 -14.244 1.00 73.33 H new ATOM 0 HA ASN A 12 -4.621 -16.251 -12.196 1.00 33.51 H new ATOM 0 HB2 ASN A 12 -5.946 -18.436 -12.204 1.00 51.10 H new ATOM 0 HB3 ASN A 12 -4.619 -19.167 -11.323 1.00 51.10 H new ATOM 0 HD21 ASN A 12 -7.367 -17.789 -9.029 1.00 20.31 H new ATOM 0 HD22 ASN A 12 -7.430 -18.743 -10.515 1.00 20.31 H new ATOM 190 N GLU A 13 -1.912 -16.384 -11.823 1.00 54.02 N ATOM 191 CA GLU A 13 -0.645 -16.211 -11.124 1.00 45.41 C ATOM 192 C GLU A 13 -0.052 -14.833 -11.406 1.00 64.14 C ATOM 193 O GLU A 13 -0.074 -14.356 -12.541 1.00 41.33 O ATOM 194 CB GLU A 13 0.346 -17.300 -11.541 1.00 2.41 C ATOM 195 CG GLU A 13 0.897 -17.116 -12.945 1.00 62.20 C ATOM 196 CD GLU A 13 1.519 -18.384 -13.498 1.00 3.32 C ATOM 197 OE1 GLU A 13 1.162 -19.479 -13.015 1.00 12.30 O ATOM 198 OE2 GLU A 13 2.363 -18.281 -14.412 1.00 64.22 O ATOM 0 H GLU A 13 -1.978 -15.881 -12.708 1.00 54.02 H new ATOM 0 HA GLU A 13 -0.835 -16.294 -10.054 1.00 45.41 H new ATOM 0 HB2 GLU A 13 1.175 -17.315 -10.834 1.00 2.41 H new ATOM 0 HB3 GLU A 13 -0.146 -18.271 -11.477 1.00 2.41 H new ATOM 0 HG2 GLU A 13 0.094 -16.791 -13.607 1.00 62.20 H new ATOM 0 HG3 GLU A 13 1.644 -16.323 -12.937 1.00 62.20 H new ATOM 205 N CYS A 14 0.478 -14.199 -10.366 1.00 11.13 N ATOM 206 CA CYS A 14 1.076 -12.876 -10.499 1.00 63.22 C ATOM 207 C CYS A 14 2.586 -12.938 -10.285 1.00 12.23 C ATOM 208 O CYS A 14 3.085 -13.782 -9.540 1.00 73.35 O ATOM 209 CB CYS A 14 0.447 -11.905 -9.498 1.00 20.40 C ATOM 210 SG CYS A 14 0.623 -10.150 -9.953 1.00 24.23 S ATOM 0 H CYS A 14 0.506 -14.581 -9.420 1.00 11.13 H new ATOM 0 HA CYS A 14 0.884 -12.518 -11.511 1.00 63.22 H new ATOM 0 HB2 CYS A 14 -0.613 -12.139 -9.398 1.00 20.40 H new ATOM 0 HB3 CYS A 14 0.902 -12.063 -8.520 1.00 20.40 H new ATOM 370 N PHE A 25 6.821 -16.245 -9.863 1.00 44.11 N ATOM 371 CA PHE A 25 5.402 -16.342 -10.184 1.00 21.33 C ATOM 372 C PHE A 25 4.679 -17.240 -9.184 1.00 10.45 C ATOM 373 O PHE A 25 5.101 -18.367 -8.927 1.00 64.51 O ATOM 374 CB PHE A 25 5.214 -16.885 -11.602 1.00 30.02 C ATOM 375 CG PHE A 25 5.680 -18.303 -11.768 1.00 22.12 C ATOM 376 CD1 PHE A 25 7.007 -18.581 -12.052 1.00 25.33 C ATOM 377 CD2 PHE A 25 4.791 -19.358 -11.640 1.00 71.04 C ATOM 378 CE1 PHE A 25 7.440 -19.885 -12.205 1.00 30.23 C ATOM 379 CE2 PHE A 25 5.218 -20.664 -11.792 1.00 13.22 C ATOM 380 CZ PHE A 25 6.543 -20.928 -12.076 1.00 5.35 C ATOM 0 HA PHE A 25 4.972 -15.342 -10.125 1.00 21.33 H new ATOM 0 HB2 PHE A 25 4.159 -16.824 -11.869 1.00 30.02 H new ATOM 0 HB3 PHE A 25 5.757 -16.249 -12.301 1.00 30.02 H new ATOM 0 HD1 PHE A 25 7.712 -17.769 -12.155 1.00 25.33 H new ATOM 0 HD2 PHE A 25 3.753 -19.158 -11.419 1.00 71.04 H new ATOM 0 HE1 PHE A 25 8.478 -20.088 -12.425 1.00 30.23 H new ATOM 0 HE2 PHE A 25 4.515 -21.478 -11.689 1.00 13.22 H new ATOM 0 HZ PHE A 25 6.878 -21.948 -12.197 1.00 5.35 H new ATOM 390 N ILE A 26 3.588 -16.730 -8.622 1.00 31.11 N ATOM 391 CA ILE A 26 2.806 -17.485 -7.651 1.00 12.24 C ATOM 392 C ILE A 26 1.351 -17.606 -8.091 1.00 51.22 C ATOM 393 O ILE A 26 0.690 -16.606 -8.372 1.00 1.41 O ATOM 394 CB ILE A 26 2.856 -16.831 -6.257 1.00 53.42 C ATOM 395 CG1 ILE A 26 2.017 -17.635 -5.262 1.00 11.21 C ATOM 396 CG2 ILE A 26 2.366 -15.392 -6.330 1.00 4.12 C ATOM 397 CD1 ILE A 26 2.089 -17.107 -3.846 1.00 72.01 C ATOM 0 H ILE A 26 3.226 -15.798 -8.822 1.00 31.11 H new ATOM 0 HA ILE A 26 3.250 -18.479 -7.594 1.00 12.24 H new ATOM 0 HB ILE A 26 3.890 -16.826 -5.911 1.00 53.42 H new ATOM 0 HG12 ILE A 26 0.977 -17.632 -5.590 1.00 11.21 H new ATOM 0 HG13 ILE A 26 2.351 -18.672 -5.272 1.00 11.21 H new ATOM 0 HG21 ILE A 26 2.407 -14.943 -5.338 1.00 4.12 H new ATOM 0 HG22 ILE A 26 3.001 -14.826 -7.011 1.00 4.12 H new ATOM 0 HG23 ILE A 26 1.339 -15.376 -6.694 1.00 4.12 H new ATOM 0 HD11 ILE A 26 1.470 -17.725 -3.195 1.00 72.01 H new ATOM 0 HD12 ILE A 26 3.122 -17.136 -3.499 1.00 72.01 H new ATOM 0 HD13 ILE A 26 1.727 -16.079 -3.822 1.00 72.01 H new ATOM 409 N LYS A 27 0.856 -18.838 -8.148 1.00 44.32 N ATOM 410 CA LYS A 27 -0.522 -19.092 -8.551 1.00 43.43 C ATOM 411 C LYS A 27 -1.469 -18.964 -7.362 1.00 64.42 C ATOM 412 O LYS A 27 -1.112 -19.302 -6.233 1.00 11.52 O ATOM 413 CB LYS A 27 -0.646 -20.486 -9.168 1.00 65.54 C ATOM 414 CG LYS A 27 -0.383 -21.613 -8.184 1.00 0.23 C ATOM 415 CD LYS A 27 -0.826 -22.955 -8.741 1.00 31.21 C ATOM 416 CE LYS A 27 -1.716 -23.701 -7.758 1.00 4.53 C ATOM 417 NZ LYS A 27 -2.297 -24.932 -8.359 1.00 62.55 N ATOM 0 H LYS A 27 1.389 -19.677 -7.920 1.00 44.32 H new ATOM 0 HA LYS A 27 -0.800 -18.346 -9.296 1.00 43.43 H new ATOM 0 HB2 LYS A 27 -1.647 -20.603 -9.582 1.00 65.54 H new ATOM 0 HB3 LYS A 27 0.054 -20.570 -9.999 1.00 65.54 H new ATOM 0 HG2 LYS A 27 0.680 -21.650 -7.947 1.00 0.23 H new ATOM 0 HG3 LYS A 27 -0.911 -21.413 -7.251 1.00 0.23 H new ATOM 0 HD2 LYS A 27 -1.364 -22.802 -9.677 1.00 31.21 H new ATOM 0 HD3 LYS A 27 0.050 -23.561 -8.972 1.00 31.21 H new ATOM 0 HE2 LYS A 27 -1.137 -23.967 -6.874 1.00 4.53 H new ATOM 0 HE3 LYS A 27 -2.520 -23.045 -7.426 1.00 4.53 H new ATOM 0 HZ1 LYS A 27 -2.897 -25.411 -7.657 1.00 62.55 H new ATOM 0 HZ2 LYS A 27 -2.871 -24.676 -9.188 1.00 62.55 H new ATOM 0 HZ3 LYS A 27 -1.530 -25.570 -8.652 1.00 62.55 H new ATOM 431 N CYS A 28 -2.677 -18.477 -7.623 1.00 70.35 N ATOM 432 CA CYS A 28 -3.676 -18.307 -6.576 1.00 12.53 C ATOM 433 C CYS A 28 -4.903 -19.172 -6.848 1.00 54.40 C ATOM 434 O CYS A 28 -5.357 -19.309 -7.984 1.00 71.22 O ATOM 435 CB CYS A 28 -4.088 -16.837 -6.469 1.00 50.14 C ATOM 436 SG CYS A 28 -2.707 -15.663 -6.650 1.00 40.33 S ATOM 0 H CYS A 28 -2.988 -18.193 -8.552 1.00 70.35 H new ATOM 0 HA CYS A 28 -3.233 -18.623 -5.632 1.00 12.53 H new ATOM 0 HB2 CYS A 28 -4.835 -16.623 -7.234 1.00 50.14 H new ATOM 0 HB3 CYS A 28 -4.565 -16.674 -5.503 1.00 50.14 H new ATOM 441 N PRO A 29 -5.454 -19.769 -5.781 1.00 75.21 N ATOM 442 CA PRO A 29 -6.637 -20.630 -5.879 1.00 23.51 C ATOM 443 C PRO A 29 -7.900 -19.845 -6.214 1.00 61.02 C ATOM 444 O PRO A 29 -7.832 -18.694 -6.645 1.00 42.31 O ATOM 445 CB PRO A 29 -6.744 -21.245 -4.481 1.00 74.12 C ATOM 446 CG PRO A 29 -6.071 -20.265 -3.584 1.00 30.35 C ATOM 447 CD PRO A 29 -4.966 -19.650 -4.397 1.00 12.30 C ATOM 0 HA PRO A 29 -6.541 -21.366 -6.677 1.00 23.51 H new ATOM 0 HB2 PRO A 29 -7.785 -21.396 -4.193 1.00 74.12 H new ATOM 0 HB3 PRO A 29 -6.257 -22.219 -4.439 1.00 74.12 H new ATOM 0 HG2 PRO A 29 -6.772 -19.505 -3.241 1.00 30.35 H new ATOM 0 HG3 PRO A 29 -5.675 -20.757 -2.696 1.00 30.35 H new ATOM 0 HD2 PRO A 29 -4.794 -18.610 -4.120 1.00 12.30 H new ATOM 0 HD3 PRO A 29 -4.023 -20.178 -4.257 1.00 12.30 H new ATOM 455 N LYS A 30 -9.053 -20.474 -6.014 1.00 21.24 N ATOM 456 CA LYS A 30 -10.333 -19.834 -6.293 1.00 20.23 C ATOM 457 C LYS A 30 -11.053 -19.471 -4.998 1.00 52.42 C ATOM 458 O LYS A 30 -12.232 -19.117 -5.011 1.00 13.54 O ATOM 459 CB LYS A 30 -11.214 -20.757 -7.137 1.00 74.04 C ATOM 460 CG LYS A 30 -11.021 -20.581 -8.634 1.00 13.24 C ATOM 461 CD LYS A 30 -12.299 -20.112 -9.309 1.00 60.24 C ATOM 462 CE LYS A 30 -12.718 -18.736 -8.816 1.00 12.01 C ATOM 463 NZ LYS A 30 -11.698 -17.699 -9.132 1.00 5.32 N ATOM 0 H LYS A 30 -9.127 -21.427 -5.659 1.00 21.24 H new ATOM 0 HA LYS A 30 -10.139 -18.917 -6.850 1.00 20.23 H new ATOM 0 HB2 LYS A 30 -11.001 -21.792 -6.871 1.00 74.04 H new ATOM 0 HB3 LYS A 30 -12.260 -20.573 -6.890 1.00 74.04 H new ATOM 0 HG2 LYS A 30 -10.226 -19.859 -8.817 1.00 13.24 H new ATOM 0 HG3 LYS A 30 -10.701 -21.526 -9.074 1.00 13.24 H new ATOM 0 HD2 LYS A 30 -12.152 -20.083 -10.389 1.00 60.24 H new ATOM 0 HD3 LYS A 30 -13.098 -20.828 -9.115 1.00 60.24 H new ATOM 0 HE2 LYS A 30 -13.669 -18.461 -9.272 1.00 12.01 H new ATOM 0 HE3 LYS A 30 -12.879 -18.770 -7.739 1.00 12.01 H new ATOM 0 HZ1 LYS A 30 -12.167 -16.780 -9.266 1.00 5.32 H new ATOM 0 HZ2 LYS A 30 -11.018 -17.630 -8.348 1.00 5.32 H new ATOM 0 HZ3 LYS A 30 -11.195 -17.961 -10.004 1.00 5.32 H new ATOM 477 N PHE A 31 -10.336 -19.559 -3.883 1.00 14.13 N ATOM 478 CA PHE A 31 -10.907 -19.239 -2.580 1.00 14.43 C ATOM 479 C PHE A 31 -10.801 -17.744 -2.292 1.00 54.21 C ATOM 480 O PHE A 31 -10.213 -16.991 -3.069 1.00 75.42 O ATOM 481 CB PHE A 31 -10.199 -20.033 -1.480 1.00 14.51 C ATOM 482 CG PHE A 31 -11.122 -20.503 -0.392 1.00 3.55 C ATOM 483 CD1 PHE A 31 -12.191 -21.334 -0.683 1.00 12.25 C ATOM 484 CD2 PHE A 31 -10.919 -20.112 0.923 1.00 73.44 C ATOM 485 CE1 PHE A 31 -13.042 -21.768 0.317 1.00 64.53 C ATOM 486 CE2 PHE A 31 -11.766 -20.544 1.926 1.00 71.21 C ATOM 487 CZ PHE A 31 -12.829 -21.372 1.623 1.00 72.25 C ATOM 0 H PHE A 31 -9.359 -19.849 -3.855 1.00 14.13 H new ATOM 0 HA PHE A 31 -11.962 -19.514 -2.596 1.00 14.43 H new ATOM 0 HB2 PHE A 31 -9.706 -20.897 -1.926 1.00 14.51 H new ATOM 0 HB3 PHE A 31 -9.418 -19.413 -1.040 1.00 14.51 H new ATOM 0 HD1 PHE A 31 -12.362 -21.647 -1.703 1.00 12.25 H new ATOM 0 HD2 PHE A 31 -10.090 -19.463 1.166 1.00 73.44 H new ATOM 0 HE1 PHE A 31 -13.872 -22.416 0.077 1.00 64.53 H new ATOM 0 HE2 PHE A 31 -11.597 -20.234 2.947 1.00 71.21 H new ATOM 0 HZ PHE A 31 -13.492 -21.709 2.406 1.00 72.25 H new ATOM 497 N ASP A 32 -11.375 -17.321 -1.171 1.00 32.20 N ATOM 498 CA ASP A 32 -11.346 -15.917 -0.779 1.00 44.22 C ATOM 499 C ASP A 32 -9.909 -15.424 -0.630 1.00 74.43 C ATOM 500 O ASP A 32 -8.993 -16.213 -0.400 1.00 15.41 O ATOM 501 CB ASP A 32 -12.106 -15.715 0.533 1.00 63.14 C ATOM 502 CG ASP A 32 -13.575 -15.414 0.310 1.00 23.01 C ATOM 503 OD1 ASP A 32 -14.176 -16.029 -0.596 1.00 13.05 O ATOM 504 OD2 ASP A 32 -14.123 -14.564 1.042 1.00 32.11 O ATOM 0 H ASP A 32 -11.866 -17.931 -0.517 1.00 32.20 H new ATOM 0 HA ASP A 32 -11.831 -15.336 -1.564 1.00 44.22 H new ATOM 0 HB2 ASP A 32 -12.011 -16.611 1.146 1.00 63.14 H new ATOM 0 HB3 ASP A 32 -11.651 -14.897 1.091 1.00 63.14 H new ATOM 509 N ASN A 33 -9.721 -14.116 -0.765 1.00 11.43 N ATOM 510 CA ASN A 33 -8.396 -13.518 -0.647 1.00 0.02 C ATOM 511 C ASN A 33 -7.406 -14.200 -1.586 1.00 20.42 C ATOM 512 O ASN A 33 -6.194 -14.146 -1.375 1.00 32.22 O ATOM 513 CB ASN A 33 -7.897 -13.614 0.796 1.00 22.53 C ATOM 514 CG ASN A 33 -6.645 -12.792 1.031 1.00 2.43 C ATOM 515 OD1 ASN A 33 -6.199 -12.055 0.152 1.00 44.04 O ATOM 516 ND2 ASN A 33 -6.071 -12.914 2.223 1.00 75.02 N ATOM 0 H ASN A 33 -10.469 -13.449 -0.956 1.00 11.43 H new ATOM 0 HA ASN A 33 -8.472 -12.468 -0.929 1.00 0.02 H new ATOM 0 HB2 ASN A 33 -8.682 -13.276 1.472 1.00 22.53 H new ATOM 0 HB3 ASN A 33 -7.694 -14.657 1.039 1.00 22.53 H new ATOM 0 HD21 ASN A 33 -5.226 -12.385 2.439 1.00 75.02 H new ATOM 0 HD22 ASN A 33 -6.475 -13.537 2.922 1.00 75.02 H new ATOM 523 N LYS A 34 -7.930 -14.842 -2.624 1.00 73.33 N ATOM 524 CA LYS A 34 -7.094 -15.534 -3.598 1.00 73.32 C ATOM 525 C LYS A 34 -7.653 -15.371 -5.008 1.00 62.12 C ATOM 526 O LYS A 34 -7.545 -16.274 -5.838 1.00 41.14 O ATOM 527 CB LYS A 34 -6.991 -17.020 -3.248 1.00 32.51 C ATOM 528 CG LYS A 34 -6.266 -17.288 -1.940 1.00 71.34 C ATOM 529 CD LYS A 34 -4.802 -16.891 -2.023 1.00 63.44 C ATOM 530 CE LYS A 34 -3.931 -17.787 -1.156 1.00 33.45 C ATOM 531 NZ LYS A 34 -2.575 -17.977 -1.740 1.00 22.23 N ATOM 0 H LYS A 34 -8.931 -14.898 -2.813 1.00 73.33 H new ATOM 0 HA LYS A 34 -6.099 -15.090 -3.567 1.00 73.32 H new ATOM 0 HB2 LYS A 34 -7.995 -17.442 -3.190 1.00 32.51 H new ATOM 0 HB3 LYS A 34 -6.473 -17.539 -4.054 1.00 32.51 H new ATOM 0 HG2 LYS A 34 -6.749 -16.734 -1.135 1.00 71.34 H new ATOM 0 HG3 LYS A 34 -6.343 -18.346 -1.690 1.00 71.34 H new ATOM 0 HD2 LYS A 34 -4.467 -16.948 -3.059 1.00 63.44 H new ATOM 0 HD3 LYS A 34 -4.687 -15.854 -1.707 1.00 63.44 H new ATOM 0 HE2 LYS A 34 -3.840 -17.352 -0.161 1.00 33.45 H new ATOM 0 HE3 LYS A 34 -4.414 -18.757 -1.037 1.00 33.45 H new ATOM 0 HZ1 LYS A 34 -2.158 -18.855 -1.371 1.00 22.23 H new ATOM 0 HZ2 LYS A 34 -2.648 -18.037 -2.776 1.00 22.23 H new ATOM 0 HZ3 LYS A 34 -1.970 -17.171 -1.482 1.00 22.23 H new ATOM 545 N LYS A 35 -8.249 -14.214 -5.273 1.00 41.42 N ATOM 546 CA LYS A 35 -8.822 -13.930 -6.584 1.00 32.05 C ATOM 547 C LYS A 35 -7.780 -13.315 -7.512 1.00 2.11 C ATOM 548 O LYS A 35 -6.874 -12.610 -7.065 1.00 31.41 O ATOM 549 CB LYS A 35 -10.019 -12.986 -6.446 1.00 43.10 C ATOM 550 CG LYS A 35 -9.636 -11.516 -6.441 1.00 12.11 C ATOM 551 CD LYS A 35 -8.827 -11.155 -5.206 1.00 53.54 C ATOM 552 CE LYS A 35 -9.032 -9.700 -4.812 1.00 43.34 C ATOM 553 NZ LYS A 35 -9.896 -9.568 -3.607 1.00 1.22 N ATOM 0 H LYS A 35 -8.348 -13.457 -4.597 1.00 41.42 H new ATOM 0 HA LYS A 35 -9.158 -14.872 -7.018 1.00 32.05 H new ATOM 0 HB2 LYS A 35 -10.712 -13.170 -7.267 1.00 43.10 H new ATOM 0 HB3 LYS A 35 -10.550 -13.218 -5.523 1.00 43.10 H new ATOM 0 HG2 LYS A 35 -9.058 -11.287 -7.336 1.00 12.11 H new ATOM 0 HG3 LYS A 35 -10.537 -10.904 -6.479 1.00 12.11 H new ATOM 0 HD2 LYS A 35 -9.117 -11.802 -4.378 1.00 53.54 H new ATOM 0 HD3 LYS A 35 -7.769 -11.336 -5.397 1.00 53.54 H new ATOM 0 HE2 LYS A 35 -8.065 -9.237 -4.618 1.00 43.34 H new ATOM 0 HE3 LYS A 35 -9.483 -9.159 -5.644 1.00 43.34 H new ATOM 0 HZ1 LYS A 35 -10.011 -8.562 -3.371 1.00 1.22 H new ATOM 0 HZ2 LYS A 35 -10.828 -9.987 -3.800 1.00 1.22 H new ATOM 0 HZ3 LYS A 35 -9.453 -10.063 -2.806 1.00 1.22 H new ATOM 567 N CYS A 36 -7.914 -13.584 -8.806 1.00 73.31 N ATOM 568 CA CYS A 36 -6.985 -13.057 -9.798 1.00 53.21 C ATOM 569 C CYS A 36 -7.722 -12.232 -10.849 1.00 54.02 C ATOM 570 O CYS A 36 -8.781 -12.630 -11.337 1.00 42.44 O ATOM 571 CB CYS A 36 -6.224 -14.200 -10.473 1.00 3.54 C ATOM 572 SG CYS A 36 -4.477 -13.822 -10.826 1.00 22.33 S ATOM 0 H CYS A 36 -8.658 -14.165 -9.193 1.00 73.31 H new ATOM 0 HA CYS A 36 -6.274 -12.409 -9.285 1.00 53.21 H new ATOM 0 HB2 CYS A 36 -6.272 -15.082 -9.834 1.00 3.54 H new ATOM 0 HB3 CYS A 36 -6.726 -14.455 -11.407 1.00 3.54 H new ATOM 577 N THR A 37 -7.155 -11.080 -11.194 1.00 54.01 N ATOM 578 CA THR A 37 -7.758 -10.198 -12.186 1.00 22.30 C ATOM 579 C THR A 37 -6.730 -9.747 -13.217 1.00 42.01 C ATOM 580 O THR A 37 -5.581 -10.190 -13.199 1.00 72.25 O ATOM 581 CB THR A 37 -8.386 -8.956 -11.526 1.00 24.20 C ATOM 582 OG1 THR A 37 -8.621 -9.206 -10.136 1.00 33.41 O ATOM 583 CG2 THR A 37 -9.693 -8.584 -12.208 1.00 52.52 C ATOM 0 H THR A 37 -6.279 -10.736 -10.801 1.00 54.01 H new ATOM 0 HA THR A 37 -8.541 -10.770 -12.684 1.00 22.30 H new ATOM 0 HB THR A 37 -7.690 -8.124 -11.632 1.00 24.20 H new ATOM 0 HG1 THR A 37 -8.538 -8.368 -9.634 1.00 33.41 H new ATOM 0 HG21 THR A 37 -10.118 -7.704 -11.725 1.00 52.52 H new ATOM 0 HG22 THR A 37 -9.506 -8.366 -13.259 1.00 52.52 H new ATOM 0 HG23 THR A 37 -10.394 -9.415 -12.129 1.00 52.52 H new ATOM 591 N LYS A 38 -7.149 -8.862 -14.115 1.00 42.02 N ATOM 592 CA LYS A 38 -6.264 -8.348 -15.154 1.00 51.10 C ATOM 593 C LYS A 38 -4.919 -7.931 -14.566 1.00 75.45 C ATOM 594 O LYS A 38 -4.863 -7.196 -13.581 1.00 32.03 O ATOM 595 CB LYS A 38 -6.914 -7.157 -15.863 1.00 22.32 C ATOM 596 CG LYS A 38 -7.062 -7.349 -17.362 1.00 44.23 C ATOM 597 CD LYS A 38 -8.252 -6.579 -17.908 1.00 54.20 C ATOM 598 CE LYS A 38 -8.628 -7.050 -19.305 1.00 12.14 C ATOM 599 NZ LYS A 38 -9.908 -7.811 -19.307 1.00 61.54 N ATOM 0 H LYS A 38 -8.096 -8.485 -14.144 1.00 42.02 H new ATOM 0 HA LYS A 38 -6.093 -9.145 -15.878 1.00 51.10 H new ATOM 0 HB2 LYS A 38 -7.898 -6.979 -15.429 1.00 22.32 H new ATOM 0 HB3 LYS A 38 -6.317 -6.264 -15.677 1.00 22.32 H new ATOM 0 HG2 LYS A 38 -6.152 -7.018 -17.864 1.00 44.23 H new ATOM 0 HG3 LYS A 38 -7.181 -8.410 -17.584 1.00 44.23 H new ATOM 0 HD2 LYS A 38 -9.104 -6.703 -17.240 1.00 54.20 H new ATOM 0 HD3 LYS A 38 -8.018 -5.515 -17.933 1.00 54.20 H new ATOM 0 HE2 LYS A 38 -8.716 -6.189 -19.967 1.00 12.14 H new ATOM 0 HE3 LYS A 38 -7.831 -7.678 -19.703 1.00 12.14 H new ATOM 0 HZ1 LYS A 38 -10.130 -8.115 -20.277 1.00 61.54 H new ATOM 0 HZ2 LYS A 38 -9.816 -8.647 -18.695 1.00 61.54 H new ATOM 0 HZ3 LYS A 38 -10.673 -7.204 -18.951 1.00 61.54 H new ATOM 613 N ASP A 39 -3.840 -8.405 -15.179 1.00 4.35 N ATOM 614 CA ASP A 39 -2.495 -8.079 -14.717 1.00 60.04 C ATOM 615 C ASP A 39 -2.332 -6.573 -14.539 1.00 3.14 C ATOM 616 O ASP A 39 -1.831 -6.110 -13.514 1.00 72.34 O ATOM 617 CB ASP A 39 -1.453 -8.604 -15.706 1.00 43.31 C ATOM 618 CG ASP A 39 -2.049 -8.914 -17.065 1.00 64.12 C ATOM 619 OD1 ASP A 39 -2.673 -8.011 -17.660 1.00 13.31 O ATOM 620 OD2 ASP A 39 -1.889 -10.060 -17.535 1.00 34.15 O ATOM 0 H ASP A 39 -3.870 -9.015 -15.996 1.00 4.35 H new ATOM 0 HA ASP A 39 -2.342 -8.559 -13.751 1.00 60.04 H new ATOM 0 HB2 ASP A 39 -0.660 -7.865 -15.820 1.00 43.31 H new ATOM 0 HB3 ASP A 39 -0.993 -9.505 -15.300 1.00 43.31 H new ATOM 625 N ASN A 40 -2.757 -5.813 -15.543 1.00 62.30 N ATOM 626 CA ASN A 40 -2.656 -4.359 -15.497 1.00 71.13 C ATOM 627 C ASN A 40 -3.793 -3.761 -14.674 1.00 50.34 C ATOM 628 O ASN A 40 -3.770 -2.579 -14.332 1.00 60.25 O ATOM 629 CB ASN A 40 -2.678 -3.781 -16.914 1.00 5.23 C ATOM 630 CG ASN A 40 -1.344 -3.932 -17.620 1.00 51.01 C ATOM 631 OD1 ASN A 40 -0.905 -3.034 -18.339 1.00 24.41 O ATOM 632 ND2 ASN A 40 -0.694 -5.072 -17.418 1.00 63.01 N ATOM 0 H ASN A 40 -3.175 -6.180 -16.398 1.00 62.30 H new ATOM 0 HA ASN A 40 -1.711 -4.100 -15.020 1.00 71.13 H new ATOM 0 HB2 ASN A 40 -3.453 -4.281 -17.496 1.00 5.23 H new ATOM 0 HB3 ASN A 40 -2.945 -2.725 -16.869 1.00 5.23 H new ATOM 0 HD21 ASN A 40 0.208 -5.231 -17.867 1.00 63.01 H new ATOM 0 HD22 ASN A 40 -1.096 -5.788 -16.814 1.00 63.01 H new ATOM 639 N ASN A 41 -4.786 -4.586 -14.360 1.00 14.22 N ATOM 640 CA ASN A 41 -5.933 -4.138 -13.577 1.00 24.41 C ATOM 641 C ASN A 41 -5.484 -3.548 -12.244 1.00 4.22 C ATOM 642 O ASN A 41 -5.321 -2.334 -12.113 1.00 34.45 O ATOM 643 CB ASN A 41 -6.896 -5.302 -13.333 1.00 63.13 C ATOM 644 CG ASN A 41 -7.953 -4.971 -12.298 1.00 51.51 C ATOM 645 OD1 ASN A 41 -8.799 -4.103 -12.515 1.00 11.24 O ATOM 646 ND2 ASN A 41 -7.909 -5.662 -11.165 1.00 41.12 N ATOM 0 H ASN A 41 -4.820 -5.568 -14.635 1.00 14.22 H new ATOM 0 HA ASN A 41 -6.447 -3.362 -14.143 1.00 24.41 H new ATOM 0 HB2 ASN A 41 -7.382 -5.571 -14.271 1.00 63.13 H new ATOM 0 HB3 ASN A 41 -6.331 -6.175 -13.005 1.00 63.13 H new ATOM 0 HD21 ASN A 41 -8.594 -5.483 -10.431 1.00 41.12 H new ATOM 0 HD22 ASN A 41 -7.190 -6.372 -11.028 1.00 41.12 H new ATOM 653 N LYS A 42 -5.284 -4.414 -11.256 1.00 63.24 N ATOM 654 CA LYS A 42 -4.852 -3.981 -9.933 1.00 45.51 C ATOM 655 C LYS A 42 -4.062 -5.081 -9.231 1.00 42.41 C ATOM 656 O LYS A 42 -4.205 -5.289 -8.026 1.00 21.30 O ATOM 657 CB LYS A 42 -6.061 -3.585 -9.083 1.00 51.32 C ATOM 658 CG LYS A 42 -6.631 -2.221 -9.434 1.00 61.21 C ATOM 659 CD LYS A 42 -7.670 -1.773 -8.420 1.00 31.30 C ATOM 660 CE LYS A 42 -7.020 -1.166 -7.187 1.00 5.43 C ATOM 661 NZ LYS A 42 -6.834 0.306 -7.325 1.00 74.53 N ATOM 0 H LYS A 42 -5.415 -5.421 -11.347 1.00 63.24 H new ATOM 0 HA LYS A 42 -4.203 -3.114 -10.056 1.00 45.51 H new ATOM 0 HB2 LYS A 42 -6.841 -4.337 -9.203 1.00 51.32 H new ATOM 0 HB3 LYS A 42 -5.773 -3.589 -8.032 1.00 51.32 H new ATOM 0 HG2 LYS A 42 -5.825 -1.489 -9.478 1.00 61.21 H new ATOM 0 HG3 LYS A 42 -7.082 -2.258 -10.426 1.00 61.21 H new ATOM 0 HD2 LYS A 42 -8.336 -1.042 -8.879 1.00 31.30 H new ATOM 0 HD3 LYS A 42 -8.284 -2.624 -8.127 1.00 31.30 H new ATOM 0 HE2 LYS A 42 -7.636 -1.374 -6.312 1.00 5.43 H new ATOM 0 HE3 LYS A 42 -6.053 -1.640 -7.016 1.00 5.43 H new ATOM 0 HZ1 LYS A 42 -6.388 0.682 -6.464 1.00 74.53 H new ATOM 0 HZ2 LYS A 42 -6.225 0.504 -8.145 1.00 74.53 H new ATOM 0 HZ3 LYS A 42 -7.759 0.761 -7.463 1.00 74.53 H new ATOM 675 N CYS A 43 -3.227 -5.781 -9.992 1.00 10.23 N ATOM 676 CA CYS A 43 -2.413 -6.859 -9.443 1.00 53.10 C ATOM 677 C CYS A 43 -1.192 -6.303 -8.716 1.00 14.21 C ATOM 678 O CYS A 43 -0.448 -5.488 -9.262 1.00 25.10 O ATOM 679 CB CYS A 43 -1.968 -7.808 -10.557 1.00 74.14 C ATOM 680 SG CYS A 43 -0.557 -8.870 -10.111 1.00 1.54 S ATOM 0 H CYS A 43 -3.096 -5.621 -10.991 1.00 10.23 H new ATOM 0 HA CYS A 43 -3.021 -7.410 -8.726 1.00 53.10 H new ATOM 0 HB2 CYS A 43 -2.810 -8.440 -10.839 1.00 74.14 H new ATOM 0 HB3 CYS A 43 -1.703 -7.220 -11.436 1.00 74.14 H new ATOM 685 N THR A 44 -0.993 -6.749 -7.480 1.00 24.04 N ATOM 686 CA THR A 44 0.136 -6.296 -6.677 1.00 24.43 C ATOM 687 C THR A 44 0.596 -7.384 -5.712 1.00 41.51 C ATOM 688 O THR A 44 -0.157 -8.303 -5.393 1.00 32.41 O ATOM 689 CB THR A 44 -0.217 -5.030 -5.874 1.00 42.23 C ATOM 690 OG1 THR A 44 -1.625 -4.988 -5.621 1.00 15.53 O ATOM 691 CG2 THR A 44 0.206 -3.777 -6.627 1.00 30.13 C ATOM 0 H THR A 44 -1.599 -7.424 -7.013 1.00 24.04 H new ATOM 0 HA THR A 44 0.944 -6.063 -7.371 1.00 24.43 H new ATOM 0 HB THR A 44 0.321 -5.065 -4.927 1.00 42.23 H new ATOM 0 HG1 THR A 44 -1.841 -4.181 -5.109 1.00 15.53 H new ATOM 0 HG21 THR A 44 -0.053 -2.895 -6.041 1.00 30.13 H new ATOM 0 HG22 THR A 44 1.283 -3.798 -6.793 1.00 30.13 H new ATOM 0 HG23 THR A 44 -0.308 -3.738 -7.587 1.00 30.13 H new ATOM 699 N VAL A 45 1.837 -7.272 -5.250 1.00 4.22 N ATOM 700 CA VAL A 45 2.397 -8.245 -4.319 1.00 41.14 C ATOM 701 C VAL A 45 2.538 -7.651 -2.922 1.00 75.51 C ATOM 702 O VAL A 45 3.242 -6.661 -2.725 1.00 20.30 O ATOM 703 CB VAL A 45 3.774 -8.746 -4.793 1.00 22.51 C ATOM 704 CG1 VAL A 45 4.711 -7.575 -5.048 1.00 75.22 C ATOM 705 CG2 VAL A 45 4.371 -9.705 -3.773 1.00 43.43 C ATOM 0 H VAL A 45 2.474 -6.517 -5.505 1.00 4.22 H new ATOM 0 HA VAL A 45 1.704 -9.086 -4.285 1.00 41.14 H new ATOM 0 HB VAL A 45 3.642 -9.284 -5.731 1.00 22.51 H new ATOM 0 HG11 VAL A 45 5.679 -7.949 -5.382 1.00 75.22 H new ATOM 0 HG12 VAL A 45 4.286 -6.930 -5.817 1.00 75.22 H new ATOM 0 HG13 VAL A 45 4.840 -7.005 -4.128 1.00 75.22 H new ATOM 0 HG21 VAL A 45 5.344 -10.050 -4.123 1.00 43.43 H new ATOM 0 HG22 VAL A 45 4.490 -9.193 -2.818 1.00 43.43 H new ATOM 0 HG23 VAL A 45 3.707 -10.560 -3.646 1.00 43.43 H new ATOM 715 N ASP A 46 1.863 -8.263 -1.955 1.00 70.41 N ATOM 716 CA ASP A 46 1.913 -7.797 -0.574 1.00 44.13 C ATOM 717 C ASP A 46 2.005 -8.973 0.393 1.00 13.45 C ATOM 718 O ASP A 46 1.735 -10.117 0.026 1.00 53.52 O ATOM 719 CB ASP A 46 0.680 -6.951 -0.254 1.00 30.20 C ATOM 720 CG ASP A 46 0.544 -5.754 -1.174 1.00 73.23 C ATOM 721 OD1 ASP A 46 0.416 -5.959 -2.400 1.00 22.11 O ATOM 722 OD2 ASP A 46 0.564 -4.613 -0.669 1.00 53.41 O ATOM 0 H ASP A 46 1.275 -9.083 -2.102 1.00 70.41 H new ATOM 0 HA ASP A 46 2.805 -7.182 -0.455 1.00 44.13 H new ATOM 0 HB2 ASP A 46 -0.213 -7.571 -0.335 1.00 30.20 H new ATOM 0 HB3 ASP A 46 0.737 -6.607 0.779 1.00 30.20 H new ATOM 727 N THR A 47 2.388 -8.684 1.633 1.00 4.32 N ATOM 728 CA THR A 47 2.518 -9.716 2.653 1.00 32.44 C ATOM 729 C THR A 47 2.150 -9.177 4.031 1.00 31.40 C ATOM 730 O THR A 47 2.369 -9.839 5.046 1.00 21.10 O ATOM 731 CB THR A 47 3.950 -10.282 2.702 1.00 73.14 C ATOM 732 OG1 THR A 47 4.889 -9.273 2.315 1.00 54.42 O ATOM 733 CG2 THR A 47 4.086 -11.488 1.784 1.00 45.53 C ATOM 0 H THR A 47 2.614 -7.743 1.955 1.00 4.32 H new ATOM 0 HA THR A 47 1.828 -10.516 2.382 1.00 32.44 H new ATOM 0 HB THR A 47 4.158 -10.598 3.724 1.00 73.14 H new ATOM 0 HG1 THR A 47 5.797 -9.640 2.350 1.00 54.42 H new ATOM 0 HG21 THR A 47 5.105 -11.871 1.835 1.00 45.53 H new ATOM 0 HG22 THR A 47 3.390 -12.266 2.099 1.00 45.53 H new ATOM 0 HG23 THR A 47 3.860 -11.193 0.759 1.00 45.53 H new ATOM 741 N TYR A 48 1.589 -7.974 4.060 1.00 42.44 N ATOM 742 CA TYR A 48 1.192 -7.345 5.314 1.00 42.01 C ATOM 743 C TYR A 48 -0.136 -7.908 5.809 1.00 74.21 C ATOM 744 O TYR A 48 -0.300 -8.191 6.995 1.00 50.00 O ATOM 745 CB TYR A 48 1.082 -5.830 5.137 1.00 42.32 C ATOM 746 CG TYR A 48 2.416 -5.118 5.171 1.00 53.34 C ATOM 747 CD1 TYR A 48 2.992 -4.739 6.377 1.00 44.53 C ATOM 748 CD2 TYR A 48 3.098 -4.823 3.997 1.00 25.30 C ATOM 749 CE1 TYR A 48 4.210 -4.087 6.413 1.00 62.24 C ATOM 750 CE2 TYR A 48 4.317 -4.174 4.023 1.00 3.35 C ATOM 751 CZ TYR A 48 4.869 -3.808 5.233 1.00 11.55 C ATOM 752 OH TYR A 48 6.082 -3.159 5.264 1.00 62.00 O ATOM 0 H TYR A 48 1.399 -7.414 3.229 1.00 42.44 H new ATOM 0 HA TYR A 48 1.958 -7.562 6.058 1.00 42.01 H new ATOM 0 HB2 TYR A 48 0.591 -5.618 4.187 1.00 42.32 H new ATOM 0 HB3 TYR A 48 0.444 -5.426 5.923 1.00 42.32 H new ATOM 0 HD1 TYR A 48 2.479 -4.958 7.302 1.00 44.53 H new ATOM 0 HD2 TYR A 48 2.668 -5.106 3.048 1.00 25.30 H new ATOM 0 HE1 TYR A 48 4.644 -3.798 7.359 1.00 62.24 H new ATOM 0 HE2 TYR A 48 4.835 -3.954 3.101 1.00 3.35 H new ATOM 0 HH TYR A 48 6.413 -3.040 4.349 1.00 62.00 H new ATOM 762 N ASN A 49 -1.083 -8.069 4.890 1.00 42.24 N ATOM 763 CA ASN A 49 -2.398 -8.598 5.231 1.00 30.41 C ATOM 764 C ASN A 49 -2.490 -10.084 4.897 1.00 23.21 C ATOM 765 O ASN A 49 -3.569 -10.673 4.932 1.00 53.03 O ATOM 766 CB ASN A 49 -3.490 -7.828 4.486 1.00 71.32 C ATOM 767 CG ASN A 49 -4.872 -8.092 5.052 1.00 51.13 C ATOM 768 OD1 ASN A 49 -5.127 -7.854 6.232 1.00 14.12 O ATOM 769 ND2 ASN A 49 -5.772 -8.586 4.209 1.00 22.32 N ATOM 0 H ASN A 49 -0.964 -7.840 3.903 1.00 42.24 H new ATOM 0 HA ASN A 49 -2.544 -8.475 6.304 1.00 30.41 H new ATOM 0 HB2 ASN A 49 -3.277 -6.760 4.537 1.00 71.32 H new ATOM 0 HB3 ASN A 49 -3.473 -8.106 3.432 1.00 71.32 H new ATOM 0 HD21 ASN A 49 -6.719 -8.783 4.532 1.00 22.32 H new ATOM 0 HD22 ASN A 49 -5.516 -8.768 3.239 1.00 22.32 H new ATOM 776 N ASN A 50 -1.348 -10.684 4.574 1.00 34.02 N ATOM 777 CA ASN A 50 -1.300 -12.101 4.234 1.00 65.31 C ATOM 778 C ASN A 50 -2.004 -12.367 2.907 1.00 44.34 C ATOM 779 O ASN A 50 -2.143 -13.514 2.485 1.00 63.32 O ATOM 780 CB ASN A 50 -1.945 -12.936 5.342 1.00 1.21 C ATOM 781 CG ASN A 50 -2.890 -13.989 4.797 1.00 65.52 C ATOM 782 OD1 ASN A 50 -2.514 -15.150 4.632 1.00 31.33 O ATOM 783 ND2 ASN A 50 -4.123 -13.588 4.513 1.00 32.04 N ATOM 0 H ASN A 50 -0.445 -10.211 4.541 1.00 34.02 H new ATOM 0 HA ASN A 50 -0.253 -12.389 4.134 1.00 65.31 H new ATOM 0 HB2 ASN A 50 -1.165 -13.421 5.929 1.00 1.21 H new ATOM 0 HB3 ASN A 50 -2.490 -12.278 6.019 1.00 1.21 H new ATOM 0 HD21 ASN A 50 -4.803 -14.252 4.142 1.00 32.04 H new ATOM 0 HD22 ASN A 50 -4.391 -12.616 4.666 1.00 32.04 H new ATOM 790 N ALA A 51 -2.445 -11.297 2.253 1.00 30.00 N ATOM 791 CA ALA A 51 -3.132 -11.414 0.973 1.00 50.32 C ATOM 792 C ALA A 51 -2.168 -11.837 -0.131 1.00 35.43 C ATOM 793 O ALA A 51 -1.008 -11.427 -0.147 1.00 21.04 O ATOM 794 CB ALA A 51 -3.804 -10.097 0.612 1.00 31.15 C ATOM 0 H ALA A 51 -2.339 -10.340 2.589 1.00 30.00 H new ATOM 0 HA ALA A 51 -3.896 -12.186 1.068 1.00 50.32 H new ATOM 0 HB1 ALA A 51 -4.313 -10.199 -0.346 1.00 31.15 H new ATOM 0 HB2 ALA A 51 -4.529 -9.836 1.382 1.00 31.15 H new ATOM 0 HB3 ALA A 51 -3.051 -9.312 0.541 1.00 31.15 H new ATOM 800 N VAL A 52 -2.657 -12.662 -1.052 1.00 42.31 N ATOM 801 CA VAL A 52 -1.839 -13.141 -2.160 1.00 2.21 C ATOM 802 C VAL A 52 -1.781 -12.113 -3.285 1.00 21.52 C ATOM 803 O VAL A 52 -2.652 -11.250 -3.396 1.00 65.23 O ATOM 804 CB VAL A 52 -2.377 -14.470 -2.721 1.00 21.41 C ATOM 805 CG1 VAL A 52 -3.664 -14.240 -3.499 1.00 23.23 C ATOM 806 CG2 VAL A 52 -1.329 -15.142 -3.595 1.00 21.50 C ATOM 0 H VAL A 52 -3.615 -13.012 -1.053 1.00 42.31 H new ATOM 0 HA VAL A 52 -0.835 -13.301 -1.766 1.00 2.21 H new ATOM 0 HB VAL A 52 -2.600 -15.133 -1.885 1.00 21.41 H new ATOM 0 HG11 VAL A 52 -4.029 -15.191 -3.888 1.00 23.23 H new ATOM 0 HG12 VAL A 52 -4.415 -13.805 -2.839 1.00 23.23 H new ATOM 0 HG13 VAL A 52 -3.471 -13.559 -4.328 1.00 23.23 H new ATOM 0 HG21 VAL A 52 -1.726 -16.080 -3.983 1.00 21.50 H new ATOM 0 HG22 VAL A 52 -1.073 -14.485 -4.426 1.00 21.50 H new ATOM 0 HG23 VAL A 52 -0.436 -15.343 -3.003 1.00 21.50 H new ATOM 816 N ASP A 53 -0.750 -12.213 -4.117 1.00 11.03 N ATOM 817 CA ASP A 53 -0.579 -11.293 -5.235 1.00 63.13 C ATOM 818 C ASP A 53 -1.359 -11.770 -6.456 1.00 34.51 C ATOM 819 O ASP A 53 -0.890 -12.622 -7.212 1.00 54.53 O ATOM 820 CB ASP A 53 0.904 -11.153 -5.585 1.00 55.43 C ATOM 821 CG ASP A 53 1.810 -11.560 -4.440 1.00 71.04 C ATOM 822 OD1 ASP A 53 2.762 -12.331 -4.683 1.00 22.25 O ATOM 823 OD2 ASP A 53 1.568 -11.107 -3.302 1.00 54.04 O ATOM 0 H ASP A 53 -0.021 -12.922 -4.038 1.00 11.03 H new ATOM 0 HA ASP A 53 -0.968 -10.320 -4.935 1.00 63.13 H new ATOM 0 HB2 ASP A 53 1.128 -11.767 -6.457 1.00 55.43 H new ATOM 0 HB3 ASP A 53 1.113 -10.119 -5.860 1.00 55.43 H new ATOM 828 N CYS A 54 -2.553 -11.218 -6.641 1.00 55.24 N ATOM 829 CA CYS A 54 -3.401 -11.587 -7.769 1.00 21.34 C ATOM 830 C CYS A 54 -4.504 -10.554 -7.982 1.00 24.32 C ATOM 831 O CYS A 54 -5.312 -10.301 -7.089 1.00 0.34 O ATOM 832 CB CYS A 54 -4.018 -12.968 -7.538 1.00 71.25 C ATOM 833 SG CYS A 54 -3.051 -14.342 -8.243 1.00 3.23 S ATOM 0 H CYS A 54 -2.956 -10.513 -6.024 1.00 55.24 H new ATOM 0 HA CYS A 54 -2.780 -11.618 -8.664 1.00 21.34 H new ATOM 0 HB2 CYS A 54 -4.130 -13.129 -6.466 1.00 71.25 H new ATOM 0 HB3 CYS A 54 -5.019 -12.984 -7.969 1.00 71.25 H new ATOM 838 N ASP A 55 -4.530 -9.962 -9.171 1.00 23.14 N ATOM 839 CA ASP A 55 -5.533 -8.958 -9.503 1.00 15.45 C ATOM 840 C ASP A 55 -5.254 -8.341 -10.870 1.00 20.14 C ATOM 841 O ASP A 55 -5.629 -7.198 -11.134 1.00 71.04 O ATOM 842 CB ASP A 55 -5.565 -7.865 -8.433 1.00 51.51 C ATOM 843 CG ASP A 55 -6.776 -7.975 -7.528 1.00 20.33 C ATOM 844 OD1 ASP A 55 -6.590 -8.180 -6.310 1.00 22.13 O ATOM 845 OD2 ASP A 55 -7.910 -7.856 -8.037 1.00 22.32 O ATOM 0 H ASP A 55 -3.868 -10.160 -9.921 1.00 23.14 H new ATOM 0 HA ASP A 55 -6.505 -9.450 -9.539 1.00 15.45 H new ATOM 0 HB2 ASP A 55 -4.659 -7.924 -7.831 1.00 51.51 H new ATOM 0 HB3 ASP A 55 -5.564 -6.888 -8.916 1.00 51.51 H new