USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=7 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 8 THR OG1 : rot 180:sc= 0.768 USER MOD Set 1.2: A 10 SER OG : rot 89:sc= 0.867 USER MOD Single : A 4 THR OG1 : rot 34:sc= 0.0519 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.717 K(o=0.72,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.45 K(o=-1.4,f=-7.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.93! K(o=-1.9!,f=-0.038) USER MOD Single : A 41 ASN : amide:sc= -3.7 K(o=-3.7,f=-1.9) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc=-0.000949 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=-0.00597 X(o=-0.006,f=-0.4) USER MOD Single : A 50 ASN : amide:sc= -1.29! C(o=-1.3!,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 5.003 -3.006 -8.005 1.00 41.23 N ATOM 55 CA THR A 4 4.059 -3.130 -9.108 1.00 52.25 C ATOM 56 C THR A 4 4.124 -4.518 -9.735 1.00 22.13 C ATOM 57 O THR A 4 5.152 -4.915 -10.283 1.00 14.22 O ATOM 58 CB THR A 4 4.326 -2.074 -10.198 1.00 61.42 C ATOM 59 OG1 THR A 4 4.202 -0.759 -9.647 1.00 14.31 O ATOM 60 CG2 THR A 4 3.356 -2.237 -11.359 1.00 24.42 C ATOM 0 HA THR A 4 3.065 -2.969 -8.692 1.00 52.25 H new ATOM 0 HB THR A 4 5.340 -2.217 -10.570 1.00 61.42 H new ATOM 0 HG1 THR A 4 4.514 -0.763 -8.718 1.00 14.31 H new ATOM 0 HG21 THR A 4 3.564 -1.481 -12.116 1.00 24.42 H new ATOM 0 HG22 THR A 4 3.474 -3.229 -11.795 1.00 24.42 H new ATOM 0 HG23 THR A 4 2.334 -2.118 -10.999 1.00 24.42 H new ATOM 68 N GLY A 5 3.019 -5.253 -9.650 1.00 64.21 N ATOM 69 CA GLY A 5 2.973 -6.590 -10.214 1.00 12.33 C ATOM 70 C GLY A 5 1.821 -6.771 -11.182 1.00 14.12 C ATOM 71 O GLY A 5 0.952 -5.906 -11.294 1.00 13.21 O ATOM 0 H GLY A 5 2.156 -4.947 -9.201 1.00 64.21 H new ATOM 0 HA2 GLY A 5 3.912 -6.797 -10.728 1.00 12.33 H new ATOM 0 HA3 GLY A 5 2.884 -7.318 -9.408 1.00 12.33 H new ATOM 75 N LYS A 6 1.813 -7.898 -11.885 1.00 52.15 N ATOM 76 CA LYS A 6 0.759 -8.191 -12.850 1.00 44.11 C ATOM 77 C LYS A 6 0.464 -9.687 -12.896 1.00 2.32 C ATOM 78 O LYS A 6 1.377 -10.507 -12.993 1.00 22.44 O ATOM 79 CB LYS A 6 1.162 -7.697 -14.242 1.00 31.04 C ATOM 80 CG LYS A 6 2.645 -7.396 -14.375 1.00 32.51 C ATOM 81 CD LYS A 6 3.044 -7.194 -15.827 1.00 24.11 C ATOM 82 CE LYS A 6 4.267 -6.297 -15.949 1.00 20.53 C ATOM 83 NZ LYS A 6 4.205 -5.436 -17.162 1.00 74.40 N ATOM 0 H LYS A 6 2.525 -8.624 -11.805 1.00 52.15 H new ATOM 0 HA LYS A 6 -0.144 -7.670 -12.533 1.00 44.11 H new ATOM 0 HB2 LYS A 6 0.885 -8.450 -14.980 1.00 31.04 H new ATOM 0 HB3 LYS A 6 0.595 -6.797 -14.477 1.00 31.04 H new ATOM 0 HG2 LYS A 6 2.889 -6.501 -13.802 1.00 32.51 H new ATOM 0 HG3 LYS A 6 3.223 -8.215 -13.948 1.00 32.51 H new ATOM 0 HD2 LYS A 6 3.253 -8.160 -16.286 1.00 24.11 H new ATOM 0 HD3 LYS A 6 2.212 -6.753 -16.376 1.00 24.11 H new ATOM 0 HE2 LYS A 6 4.347 -5.669 -15.062 1.00 20.53 H new ATOM 0 HE3 LYS A 6 5.166 -6.912 -15.986 1.00 20.53 H new ATOM 0 HZ1 LYS A 6 5.056 -4.840 -17.209 1.00 74.40 H new ATOM 0 HZ2 LYS A 6 4.155 -6.035 -18.011 1.00 74.40 H new ATOM 0 HZ3 LYS A 6 3.361 -4.831 -17.115 1.00 74.40 H new ATOM 97 N CYS A 7 -0.816 -10.035 -12.827 1.00 53.20 N ATOM 98 CA CYS A 7 -1.232 -11.432 -12.862 1.00 15.45 C ATOM 99 C CYS A 7 -2.134 -11.701 -14.063 1.00 13.13 C ATOM 100 O CYS A 7 -2.978 -10.877 -14.418 1.00 30.03 O ATOM 101 CB CYS A 7 -1.963 -11.800 -11.569 1.00 0.03 C ATOM 102 SG CYS A 7 -3.642 -12.458 -11.825 1.00 72.11 S ATOM 0 H CYS A 7 -1.584 -9.368 -12.746 1.00 53.20 H new ATOM 0 HA CYS A 7 -0.339 -12.049 -12.955 1.00 15.45 H new ATOM 0 HB2 CYS A 7 -1.373 -12.540 -11.029 1.00 0.03 H new ATOM 0 HB3 CYS A 7 -2.024 -10.916 -10.934 1.00 0.03 H new ATOM 107 N THR A 8 -1.951 -12.861 -14.686 1.00 25.05 N ATOM 108 CA THR A 8 -2.746 -13.240 -15.847 1.00 3.52 C ATOM 109 C THR A 8 -3.845 -14.224 -15.463 1.00 42.34 C ATOM 110 O THR A 8 -3.570 -15.309 -14.952 1.00 30.33 O ATOM 111 CB THR A 8 -1.870 -13.869 -16.947 1.00 3.44 C ATOM 112 OG1 THR A 8 -2.691 -14.316 -18.031 1.00 40.31 O ATOM 113 CG2 THR A 8 -1.067 -15.038 -16.396 1.00 41.33 C ATOM 0 H THR A 8 -1.258 -13.555 -14.405 1.00 25.05 H new ATOM 0 HA THR A 8 -3.199 -12.326 -16.232 1.00 3.52 H new ATOM 0 HB THR A 8 -1.176 -13.110 -17.307 1.00 3.44 H new ATOM 0 HG1 THR A 8 -2.127 -14.713 -18.727 1.00 40.31 H new ATOM 0 HG21 THR A 8 -0.456 -15.466 -17.191 1.00 41.33 H new ATOM 0 HG22 THR A 8 -0.421 -14.688 -15.590 1.00 41.33 H new ATOM 0 HG23 THR A 8 -1.747 -15.798 -16.012 1.00 41.33 H new ATOM 121 N LYS A 9 -5.091 -13.838 -15.714 1.00 74.44 N ATOM 122 CA LYS A 9 -6.234 -14.687 -15.398 1.00 23.44 C ATOM 123 C LYS A 9 -6.136 -16.025 -16.125 1.00 40.41 C ATOM 124 O LYS A 9 -6.787 -16.998 -15.745 1.00 4.23 O ATOM 125 CB LYS A 9 -7.539 -13.983 -15.775 1.00 61.44 C ATOM 126 CG LYS A 9 -8.724 -14.400 -14.921 1.00 61.04 C ATOM 127 CD LYS A 9 -10.037 -14.229 -15.667 1.00 45.35 C ATOM 128 CE LYS A 9 -10.718 -12.919 -15.302 1.00 52.05 C ATOM 129 NZ LYS A 9 -10.783 -11.985 -16.461 1.00 25.50 N ATOM 0 H LYS A 9 -5.336 -12.942 -16.136 1.00 74.44 H new ATOM 0 HA LYS A 9 -6.228 -14.876 -14.325 1.00 23.44 H new ATOM 0 HB2 LYS A 9 -7.399 -12.906 -15.687 1.00 61.44 H new ATOM 0 HB3 LYS A 9 -7.765 -14.190 -16.821 1.00 61.44 H new ATOM 0 HG2 LYS A 9 -8.608 -15.441 -14.620 1.00 61.04 H new ATOM 0 HG3 LYS A 9 -8.743 -13.805 -14.008 1.00 61.04 H new ATOM 0 HD2 LYS A 9 -9.853 -14.258 -16.741 1.00 45.35 H new ATOM 0 HD3 LYS A 9 -10.700 -15.062 -15.435 1.00 45.35 H new ATOM 0 HE2 LYS A 9 -11.727 -13.122 -14.942 1.00 52.05 H new ATOM 0 HE3 LYS A 9 -10.177 -12.444 -14.483 1.00 52.05 H new ATOM 0 HZ1 LYS A 9 -11.254 -11.104 -16.171 1.00 25.50 H new ATOM 0 HZ2 LYS A 9 -9.819 -11.771 -16.789 1.00 25.50 H new ATOM 0 HZ3 LYS A 9 -11.321 -12.427 -17.233 1.00 25.50 H new ATOM 143 N SER A 10 -5.318 -16.065 -17.172 1.00 72.21 N ATOM 144 CA SER A 10 -5.137 -17.283 -17.954 1.00 13.30 C ATOM 145 C SER A 10 -4.531 -18.392 -17.100 1.00 1.13 C ATOM 146 O SER A 10 -4.966 -19.542 -17.155 1.00 23.54 O ATOM 147 CB SER A 10 -4.242 -17.009 -19.164 1.00 54.42 C ATOM 148 OG SER A 10 -4.491 -15.721 -19.701 1.00 74.24 O ATOM 0 H SER A 10 -4.770 -15.269 -17.498 1.00 72.21 H new ATOM 0 HA SER A 10 -6.117 -17.611 -18.302 1.00 13.30 H new ATOM 0 HB2 SER A 10 -3.195 -17.088 -18.871 1.00 54.42 H new ATOM 0 HB3 SER A 10 -4.417 -17.766 -19.929 1.00 54.42 H new ATOM 0 HG SER A 10 -3.916 -15.064 -19.256 1.00 74.24 H new ATOM 154 N LYS A 11 -3.523 -18.038 -16.310 1.00 11.54 N ATOM 155 CA LYS A 11 -2.856 -19.000 -15.442 1.00 23.34 C ATOM 156 C LYS A 11 -3.250 -18.784 -13.984 1.00 51.41 C ATOM 157 O LYS A 11 -2.972 -19.619 -13.125 1.00 64.23 O ATOM 158 CB LYS A 11 -1.337 -18.887 -15.592 1.00 50.13 C ATOM 159 CG LYS A 11 -0.681 -20.155 -16.109 1.00 24.52 C ATOM 160 CD LYS A 11 -0.961 -20.366 -17.587 1.00 71.32 C ATOM 161 CE LYS A 11 0.177 -21.109 -18.270 1.00 60.11 C ATOM 162 NZ LYS A 11 1.085 -20.182 -19.001 1.00 11.03 N ATOM 0 H LYS A 11 -3.150 -17.090 -16.253 1.00 11.54 H new ATOM 0 HA LYS A 11 -3.172 -19.999 -15.741 1.00 23.34 H new ATOM 0 HB2 LYS A 11 -1.108 -18.066 -16.271 1.00 50.13 H new ATOM 0 HB3 LYS A 11 -0.903 -18.631 -14.625 1.00 50.13 H new ATOM 0 HG2 LYS A 11 0.395 -20.101 -15.946 1.00 24.52 H new ATOM 0 HG3 LYS A 11 -1.047 -21.012 -15.543 1.00 24.52 H new ATOM 0 HD2 LYS A 11 -1.887 -20.928 -17.706 1.00 71.32 H new ATOM 0 HD3 LYS A 11 -1.109 -19.401 -18.072 1.00 71.32 H new ATOM 0 HE2 LYS A 11 0.747 -21.664 -17.525 1.00 60.11 H new ATOM 0 HE3 LYS A 11 -0.233 -21.840 -18.967 1.00 60.11 H new ATOM 0 HZ1 LYS A 11 1.847 -20.727 -19.453 1.00 11.03 H new ATOM 0 HZ2 LYS A 11 0.546 -19.671 -19.729 1.00 11.03 H new ATOM 0 HZ3 LYS A 11 1.496 -19.500 -18.332 1.00 11.03 H new ATOM 176 N ASN A 12 -3.901 -17.657 -13.713 1.00 51.12 N ATOM 177 CA ASN A 12 -4.335 -17.331 -12.359 1.00 63.43 C ATOM 178 C ASN A 12 -3.136 -17.151 -11.433 1.00 20.22 C ATOM 179 O ASN A 12 -3.176 -17.545 -10.268 1.00 3.34 O ATOM 180 CB ASN A 12 -5.252 -18.429 -11.817 1.00 61.43 C ATOM 181 CG ASN A 12 -6.568 -17.881 -11.301 1.00 1.34 C ATOM 182 OD1 ASN A 12 -7.183 -17.019 -11.928 1.00 41.43 O ATOM 183 ND2 ASN A 12 -7.006 -18.379 -10.150 1.00 62.44 N ATOM 0 H ASN A 12 -4.140 -16.954 -14.413 1.00 51.12 H new ATOM 0 HA ASN A 12 -4.887 -16.392 -12.397 1.00 63.43 H new ATOM 0 HB2 ASN A 12 -5.448 -19.156 -12.605 1.00 61.43 H new ATOM 0 HB3 ASN A 12 -4.742 -18.960 -11.013 1.00 61.43 H new ATOM 0 HD21 ASN A 12 -7.885 -18.048 -9.752 1.00 62.44 H new ATOM 0 HD22 ASN A 12 -6.463 -19.093 -9.664 1.00 62.44 H new ATOM 190 N GLU A 13 -2.072 -16.553 -11.960 1.00 20.41 N ATOM 191 CA GLU A 13 -0.862 -16.322 -11.180 1.00 11.43 C ATOM 192 C GLU A 13 -0.331 -14.909 -11.406 1.00 12.11 C ATOM 193 O GLU A 13 -0.673 -14.256 -12.392 1.00 45.43 O ATOM 194 CB GLU A 13 0.213 -17.347 -11.547 1.00 14.00 C ATOM 195 CG GLU A 13 0.675 -17.253 -12.991 1.00 62.12 C ATOM 196 CD GLU A 13 1.336 -18.529 -13.476 1.00 45.41 C ATOM 197 OE1 GLU A 13 1.223 -19.557 -12.777 1.00 62.52 O ATOM 198 OE2 GLU A 13 1.967 -18.498 -14.553 1.00 60.24 O ATOM 0 H GLU A 13 -2.024 -16.220 -12.923 1.00 20.41 H new ATOM 0 HA GLU A 13 -1.114 -16.433 -10.125 1.00 11.43 H new ATOM 0 HB2 GLU A 13 1.072 -17.211 -10.890 1.00 14.00 H new ATOM 0 HB3 GLU A 13 -0.174 -18.349 -11.363 1.00 14.00 H new ATOM 0 HG2 GLU A 13 -0.180 -17.026 -13.628 1.00 62.12 H new ATOM 0 HG3 GLU A 13 1.376 -16.424 -13.091 1.00 62.12 H new ATOM 205 N CYS A 14 0.506 -14.443 -10.485 1.00 34.23 N ATOM 206 CA CYS A 14 1.084 -13.108 -10.581 1.00 72.40 C ATOM 207 C CYS A 14 2.608 -13.171 -10.534 1.00 32.10 C ATOM 208 O CYS A 14 3.186 -14.165 -10.093 1.00 44.44 O ATOM 209 CB CYS A 14 0.564 -12.222 -9.448 1.00 53.50 C ATOM 210 SG CYS A 14 0.661 -10.436 -9.797 1.00 34.21 S ATOM 0 H CYS A 14 0.799 -14.971 -9.663 1.00 34.23 H new ATOM 0 HA CYS A 14 0.785 -12.677 -11.536 1.00 72.40 H new ATOM 0 HB2 CYS A 14 -0.473 -12.485 -9.242 1.00 53.50 H new ATOM 0 HB3 CYS A 14 1.133 -12.436 -8.543 1.00 53.50 H new ATOM 370 N PHE A 25 6.887 -16.662 -9.997 1.00 62.33 N ATOM 371 CA PHE A 25 5.514 -16.909 -10.421 1.00 32.33 C ATOM 372 C PHE A 25 4.780 -17.780 -9.405 1.00 13.31 C ATOM 373 O PHE A 25 5.267 -18.841 -9.014 1.00 2.44 O ATOM 374 CB PHE A 25 5.494 -17.583 -11.795 1.00 5.35 C ATOM 375 CG PHE A 25 6.178 -18.920 -11.816 1.00 73.22 C ATOM 376 CD1 PHE A 25 5.452 -20.087 -11.638 1.00 13.32 C ATOM 377 CD2 PHE A 25 7.546 -19.011 -12.015 1.00 0.35 C ATOM 378 CE1 PHE A 25 6.077 -21.319 -11.658 1.00 22.24 C ATOM 379 CE2 PHE A 25 8.177 -20.240 -12.036 1.00 31.23 C ATOM 380 CZ PHE A 25 7.442 -21.396 -11.856 1.00 11.32 C ATOM 0 HA PHE A 25 5.003 -15.949 -10.488 1.00 32.33 H new ATOM 0 HB2 PHE A 25 4.459 -17.708 -12.115 1.00 5.35 H new ATOM 0 HB3 PHE A 25 5.975 -16.926 -12.520 1.00 5.35 H new ATOM 0 HD1 PHE A 25 4.385 -20.033 -11.482 1.00 13.32 H new ATOM 0 HD2 PHE A 25 8.126 -18.111 -12.155 1.00 0.35 H new ATOM 0 HE1 PHE A 25 5.499 -22.221 -11.519 1.00 22.24 H new ATOM 0 HE2 PHE A 25 9.244 -20.297 -12.193 1.00 31.23 H new ATOM 0 HZ PHE A 25 7.933 -22.358 -11.870 1.00 11.32 H new ATOM 390 N ILE A 26 3.606 -17.323 -8.982 1.00 11.30 N ATOM 391 CA ILE A 26 2.804 -18.059 -8.013 1.00 23.05 C ATOM 392 C ILE A 26 1.331 -18.058 -8.404 1.00 74.51 C ATOM 393 O ILE A 26 0.734 -17.003 -8.620 1.00 63.24 O ATOM 394 CB ILE A 26 2.948 -17.468 -6.598 1.00 3.52 C ATOM 395 CG1 ILE A 26 2.092 -18.254 -5.603 1.00 63.10 C ATOM 396 CG2 ILE A 26 2.556 -15.998 -6.596 1.00 1.40 C ATOM 397 CD1 ILE A 26 2.687 -18.319 -4.214 1.00 14.15 C ATOM 0 H ILE A 26 3.189 -16.446 -9.295 1.00 11.30 H new ATOM 0 HA ILE A 26 3.176 -19.084 -8.010 1.00 23.05 H new ATOM 0 HB ILE A 26 3.991 -17.547 -6.292 1.00 3.52 H new ATOM 0 HG12 ILE A 26 1.104 -17.797 -5.545 1.00 63.10 H new ATOM 0 HG13 ILE A 26 1.953 -19.268 -5.978 1.00 63.10 H new ATOM 0 HG21 ILE A 26 2.663 -15.594 -5.589 1.00 1.40 H new ATOM 0 HG22 ILE A 26 3.204 -15.448 -7.278 1.00 1.40 H new ATOM 0 HG23 ILE A 26 1.520 -15.897 -6.919 1.00 1.40 H new ATOM 0 HD11 ILE A 26 2.027 -18.891 -3.562 1.00 14.15 H new ATOM 0 HD12 ILE A 26 3.662 -18.803 -4.258 1.00 14.15 H new ATOM 0 HD13 ILE A 26 2.801 -17.309 -3.819 1.00 14.15 H new ATOM 409 N LYS A 27 0.747 -19.249 -8.492 1.00 40.10 N ATOM 410 CA LYS A 27 -0.659 -19.388 -8.854 1.00 45.33 C ATOM 411 C LYS A 27 -1.552 -19.263 -7.624 1.00 72.24 C ATOM 412 O LYS A 27 -1.169 -19.659 -6.523 1.00 60.22 O ATOM 413 CB LYS A 27 -0.899 -20.735 -9.539 1.00 34.24 C ATOM 414 CG LYS A 27 -0.769 -21.924 -8.603 1.00 31.52 C ATOM 415 CD LYS A 27 -0.518 -23.212 -9.369 1.00 73.33 C ATOM 416 CE LYS A 27 0.012 -24.309 -8.458 1.00 54.13 C ATOM 417 NZ LYS A 27 0.883 -25.267 -9.193 1.00 20.41 N ATOM 0 H LYS A 27 1.226 -20.132 -8.317 1.00 40.10 H new ATOM 0 HA LYS A 27 -0.912 -18.585 -9.547 1.00 45.33 H new ATOM 0 HB2 LYS A 27 -1.896 -20.737 -9.979 1.00 34.24 H new ATOM 0 HB3 LYS A 27 -0.189 -20.848 -10.358 1.00 34.24 H new ATOM 0 HG2 LYS A 27 0.049 -21.750 -7.904 1.00 31.52 H new ATOM 0 HG3 LYS A 27 -1.679 -22.023 -8.011 1.00 31.52 H new ATOM 0 HD2 LYS A 27 -1.444 -23.544 -9.839 1.00 73.33 H new ATOM 0 HD3 LYS A 27 0.197 -23.026 -10.170 1.00 73.33 H new ATOM 0 HE2 LYS A 27 0.575 -23.861 -7.639 1.00 54.13 H new ATOM 0 HE3 LYS A 27 -0.825 -24.847 -8.012 1.00 54.13 H new ATOM 0 HZ1 LYS A 27 1.224 -25.999 -8.538 1.00 20.41 H new ATOM 0 HZ2 LYS A 27 0.339 -25.714 -9.959 1.00 20.41 H new ATOM 0 HZ3 LYS A 27 1.695 -24.758 -9.597 1.00 20.41 H new ATOM 431 N CYS A 28 -2.745 -18.712 -7.819 1.00 55.02 N ATOM 432 CA CYS A 28 -3.695 -18.536 -6.727 1.00 23.23 C ATOM 433 C CYS A 28 -4.974 -19.328 -6.985 1.00 4.44 C ATOM 434 O CYS A 28 -5.442 -19.446 -8.117 1.00 15.21 O ATOM 435 CB CYS A 28 -4.027 -17.054 -6.546 1.00 0.34 C ATOM 436 SG CYS A 28 -2.565 -15.974 -6.424 1.00 52.50 S ATOM 0 H CYS A 28 -3.077 -18.379 -8.724 1.00 55.02 H new ATOM 0 HA CYS A 28 -3.234 -18.912 -5.814 1.00 23.23 H new ATOM 0 HB2 CYS A 28 -4.640 -16.725 -7.385 1.00 0.34 H new ATOM 0 HB3 CYS A 28 -4.630 -16.935 -5.646 1.00 0.34 H new ATOM 441 N PRO A 29 -5.553 -19.883 -5.910 1.00 25.03 N ATOM 442 CA PRO A 29 -6.785 -20.672 -5.993 1.00 71.04 C ATOM 443 C PRO A 29 -8.001 -19.814 -6.327 1.00 20.32 C ATOM 444 O PRO A 29 -7.867 -18.678 -6.780 1.00 45.52 O ATOM 445 CB PRO A 29 -6.920 -21.269 -4.590 1.00 52.23 C ATOM 446 CG PRO A 29 -6.183 -20.325 -3.705 1.00 0.25 C ATOM 447 CD PRO A 29 -5.049 -19.783 -4.530 1.00 24.04 C ATOM 0 HA PRO A 29 -6.738 -21.419 -6.785 1.00 71.04 H new ATOM 0 HB2 PRO A 29 -7.966 -21.354 -4.295 1.00 52.23 H new ATOM 0 HB3 PRO A 29 -6.493 -22.271 -4.543 1.00 52.23 H new ATOM 0 HG2 PRO A 29 -6.835 -19.522 -3.363 1.00 0.25 H new ATOM 0 HG3 PRO A 29 -5.810 -20.834 -2.816 1.00 0.25 H new ATOM 0 HD2 PRO A 29 -4.813 -18.753 -4.262 1.00 24.04 H new ATOM 0 HD3 PRO A 29 -4.138 -20.365 -4.392 1.00 24.04 H new ATOM 455 N LYS A 30 -9.188 -20.365 -6.099 1.00 74.31 N ATOM 456 CA LYS A 30 -10.429 -19.651 -6.373 1.00 53.43 C ATOM 457 C LYS A 30 -11.107 -19.220 -5.076 1.00 51.15 C ATOM 458 O LYS A 30 -12.262 -18.792 -5.080 1.00 63.41 O ATOM 459 CB LYS A 30 -11.379 -20.530 -7.190 1.00 21.44 C ATOM 460 CG LYS A 30 -11.217 -20.370 -8.691 1.00 51.43 C ATOM 461 CD LYS A 30 -12.457 -20.833 -9.438 1.00 45.55 C ATOM 462 CE LYS A 30 -13.178 -19.667 -10.097 1.00 12.20 C ATOM 463 NZ LYS A 30 -14.026 -18.920 -9.127 1.00 32.10 N ATOM 0 H LYS A 30 -9.317 -21.305 -5.725 1.00 74.31 H new ATOM 0 HA LYS A 30 -10.185 -18.758 -6.949 1.00 53.43 H new ATOM 0 HB2 LYS A 30 -11.213 -21.574 -6.925 1.00 21.44 H new ATOM 0 HB3 LYS A 30 -12.407 -20.291 -6.917 1.00 21.44 H new ATOM 0 HG2 LYS A 30 -11.018 -19.325 -8.927 1.00 51.43 H new ATOM 0 HG3 LYS A 30 -10.353 -20.943 -9.028 1.00 51.43 H new ATOM 0 HD2 LYS A 30 -12.175 -21.563 -10.196 1.00 45.55 H new ATOM 0 HD3 LYS A 30 -13.133 -21.336 -8.747 1.00 45.55 H new ATOM 0 HE2 LYS A 30 -12.446 -18.989 -10.537 1.00 12.20 H new ATOM 0 HE3 LYS A 30 -13.799 -20.038 -10.912 1.00 12.20 H new ATOM 0 HZ1 LYS A 30 -14.500 -18.133 -9.615 1.00 32.10 H new ATOM 0 HZ2 LYS A 30 -14.741 -19.560 -8.726 1.00 32.10 H new ATOM 0 HZ3 LYS A 30 -13.430 -18.544 -8.362 1.00 32.10 H new ATOM 477 N PHE A 31 -10.382 -19.334 -3.969 1.00 3.12 N ATOM 478 CA PHE A 31 -10.913 -18.956 -2.665 1.00 12.44 C ATOM 479 C PHE A 31 -10.706 -17.466 -2.404 1.00 61.50 C ATOM 480 O PHE A 31 -10.019 -16.782 -3.163 1.00 31.22 O ATOM 481 CB PHE A 31 -10.244 -19.776 -1.560 1.00 70.11 C ATOM 482 CG PHE A 31 -11.194 -20.223 -0.486 1.00 72.01 C ATOM 483 CD1 PHE A 31 -12.267 -21.046 -0.790 1.00 25.01 C ATOM 484 CD2 PHE A 31 -11.015 -19.820 0.827 1.00 11.44 C ATOM 485 CE1 PHE A 31 -13.143 -21.459 0.196 1.00 24.41 C ATOM 486 CE2 PHE A 31 -11.888 -20.230 1.818 1.00 64.14 C ATOM 487 CZ PHE A 31 -12.953 -21.050 1.501 1.00 13.04 C ATOM 0 H PHE A 31 -9.425 -19.685 -3.949 1.00 3.12 H new ATOM 0 HA PHE A 31 -11.983 -19.162 -2.663 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -9.772 -20.652 -2.004 1.00 70.11 H new ATOM 0 HB3 PHE A 31 -9.450 -19.182 -1.107 1.00 70.11 H new ATOM 0 HD1 PHE A 31 -12.420 -21.368 -1.809 1.00 25.01 H new ATOM 0 HD2 PHE A 31 -10.184 -19.178 1.080 1.00 11.44 H new ATOM 0 HE1 PHE A 31 -13.975 -22.101 -0.054 1.00 24.41 H new ATOM 0 HE2 PHE A 31 -11.737 -19.909 2.838 1.00 64.14 H new ATOM 0 HZ PHE A 31 -13.637 -21.371 2.273 1.00 13.04 H new ATOM 497 N ASP A 32 -11.305 -16.972 -1.327 1.00 11.34 N ATOM 498 CA ASP A 32 -11.187 -15.564 -0.964 1.00 63.14 C ATOM 499 C ASP A 32 -9.724 -15.172 -0.779 1.00 52.21 C ATOM 500 O ASP A 32 -8.874 -16.019 -0.508 1.00 50.41 O ATOM 501 CB ASP A 32 -11.971 -15.277 0.317 1.00 21.51 C ATOM 502 CG ASP A 32 -13.448 -15.056 0.055 1.00 64.11 C ATOM 503 OD1 ASP A 32 -13.782 -14.457 -0.989 1.00 71.50 O ATOM 504 OD2 ASP A 32 -14.269 -15.482 0.893 1.00 21.33 O ATOM 0 H ASP A 32 -11.878 -17.525 -0.689 1.00 11.34 H new ATOM 0 HA ASP A 32 -11.605 -14.969 -1.776 1.00 63.14 H new ATOM 0 HB2 ASP A 32 -11.848 -16.110 1.009 1.00 21.51 H new ATOM 0 HB3 ASP A 32 -11.555 -14.395 0.804 1.00 21.51 H new ATOM 509 N ASN A 33 -9.439 -13.882 -0.928 1.00 72.33 N ATOM 510 CA ASN A 33 -8.079 -13.378 -0.779 1.00 40.10 C ATOM 511 C ASN A 33 -7.114 -14.139 -1.684 1.00 13.34 C ATOM 512 O ASN A 33 -5.906 -14.155 -1.448 1.00 10.04 O ATOM 513 CB ASN A 33 -7.627 -13.493 0.678 1.00 13.23 C ATOM 514 CG ASN A 33 -6.419 -12.627 0.979 1.00 14.43 C ATOM 515 OD1 ASN A 33 -5.854 -11.998 0.084 1.00 23.43 O ATOM 516 ND2 ASN A 33 -6.019 -12.590 2.245 1.00 44.33 N ATOM 0 H ASN A 33 -10.132 -13.167 -1.152 1.00 72.33 H new ATOM 0 HA ASN A 33 -8.073 -12.328 -1.073 1.00 40.10 H new ATOM 0 HB2 ASN A 33 -8.449 -13.206 1.334 1.00 13.23 H new ATOM 0 HB3 ASN A 33 -7.389 -14.533 0.901 1.00 13.23 H new ATOM 0 HD21 ASN A 33 -5.213 -12.024 2.509 1.00 44.33 H new ATOM 0 HD22 ASN A 33 -6.518 -13.128 2.953 1.00 44.33 H new ATOM 523 N LYS A 34 -7.656 -14.768 -2.721 1.00 12.02 N ATOM 524 CA LYS A 34 -6.845 -15.530 -3.663 1.00 52.42 C ATOM 525 C LYS A 34 -7.411 -15.425 -5.076 1.00 21.41 C ATOM 526 O LYS A 34 -7.339 -16.375 -5.856 1.00 71.04 O ATOM 527 CB LYS A 34 -6.775 -16.998 -3.237 1.00 55.13 C ATOM 528 CG LYS A 34 -5.735 -17.272 -2.166 1.00 4.44 C ATOM 529 CD LYS A 34 -6.207 -18.335 -1.188 1.00 0.51 C ATOM 530 CE LYS A 34 -6.187 -17.823 0.244 1.00 14.32 C ATOM 531 NZ LYS A 34 -4.854 -18.008 0.881 1.00 11.42 N ATOM 0 H LYS A 34 -8.654 -14.765 -2.931 1.00 12.02 H new ATOM 0 HA LYS A 34 -5.839 -15.110 -3.661 1.00 52.42 H new ATOM 0 HB2 LYS A 34 -7.753 -17.308 -2.869 1.00 55.13 H new ATOM 0 HB3 LYS A 34 -6.554 -17.611 -4.111 1.00 55.13 H new ATOM 0 HG2 LYS A 34 -4.805 -17.595 -2.635 1.00 4.44 H new ATOM 0 HG3 LYS A 34 -5.517 -16.351 -1.626 1.00 4.44 H new ATOM 0 HD2 LYS A 34 -7.218 -18.648 -1.449 1.00 0.51 H new ATOM 0 HD3 LYS A 34 -5.569 -19.215 -1.270 1.00 0.51 H new ATOM 0 HE2 LYS A 34 -6.451 -16.766 0.255 1.00 14.32 H new ATOM 0 HE3 LYS A 34 -6.944 -18.347 0.828 1.00 14.32 H new ATOM 0 HZ1 LYS A 34 -4.882 -17.647 1.856 1.00 11.42 H new ATOM 0 HZ2 LYS A 34 -4.613 -19.020 0.894 1.00 11.42 H new ATOM 0 HZ3 LYS A 34 -4.135 -17.487 0.339 1.00 11.42 H new ATOM 545 N LYS A 35 -7.972 -14.265 -5.399 1.00 73.55 N ATOM 546 CA LYS A 35 -8.548 -14.035 -6.719 1.00 60.22 C ATOM 547 C LYS A 35 -7.505 -13.465 -7.676 1.00 35.04 C ATOM 548 O LYS A 35 -6.557 -12.803 -7.253 1.00 40.13 O ATOM 549 CB LYS A 35 -9.740 -13.080 -6.619 1.00 22.52 C ATOM 550 CG LYS A 35 -9.343 -11.615 -6.582 1.00 15.35 C ATOM 551 CD LYS A 35 -10.557 -10.713 -6.427 1.00 5.24 C ATOM 552 CE LYS A 35 -10.770 -10.309 -4.976 1.00 24.54 C ATOM 553 NZ LYS A 35 -12.200 -10.010 -4.687 1.00 45.25 N ATOM 0 H LYS A 35 -8.040 -13.469 -4.765 1.00 73.55 H new ATOM 0 HA LYS A 35 -8.890 -14.993 -7.111 1.00 60.22 H new ATOM 0 HB2 LYS A 35 -10.401 -13.247 -7.469 1.00 22.52 H new ATOM 0 HB3 LYS A 35 -10.310 -13.316 -5.720 1.00 22.52 H new ATOM 0 HG2 LYS A 35 -8.654 -11.444 -5.755 1.00 15.35 H new ATOM 0 HG3 LYS A 35 -8.812 -11.358 -7.498 1.00 15.35 H new ATOM 0 HD2 LYS A 35 -10.429 -9.820 -7.039 1.00 5.24 H new ATOM 0 HD3 LYS A 35 -11.444 -11.228 -6.796 1.00 5.24 H new ATOM 0 HE2 LYS A 35 -10.427 -11.111 -4.322 1.00 24.54 H new ATOM 0 HE3 LYS A 35 -10.163 -9.432 -4.750 1.00 24.54 H new ATOM 0 HZ1 LYS A 35 -12.303 -9.739 -3.688 1.00 45.25 H new ATOM 0 HZ2 LYS A 35 -12.520 -9.228 -5.293 1.00 45.25 H new ATOM 0 HZ3 LYS A 35 -12.777 -10.854 -4.878 1.00 45.25 H new ATOM 567 N CYS A 36 -7.688 -13.725 -8.966 1.00 10.11 N ATOM 568 CA CYS A 36 -6.764 -13.237 -9.983 1.00 34.01 C ATOM 569 C CYS A 36 -7.494 -12.383 -11.016 1.00 31.12 C ATOM 570 O CYS A 36 -8.597 -12.718 -11.448 1.00 74.52 O ATOM 571 CB CYS A 36 -6.069 -14.411 -10.675 1.00 43.31 C ATOM 572 SG CYS A 36 -4.313 -14.113 -11.059 1.00 21.03 S ATOM 0 H CYS A 36 -8.468 -14.271 -9.332 1.00 10.11 H new ATOM 0 HA CYS A 36 -6.014 -12.618 -9.491 1.00 34.01 H new ATOM 0 HB2 CYS A 36 -6.146 -15.292 -10.038 1.00 43.31 H new ATOM 0 HB3 CYS A 36 -6.599 -14.639 -11.600 1.00 43.31 H new ATOM 577 N THR A 37 -6.870 -11.277 -11.408 1.00 52.42 N ATOM 578 CA THR A 37 -7.459 -10.374 -12.389 1.00 13.10 C ATOM 579 C THR A 37 -6.434 -9.954 -13.436 1.00 24.32 C ATOM 580 O THR A 37 -5.308 -10.454 -13.453 1.00 14.31 O ATOM 581 CB THR A 37 -8.036 -9.113 -11.717 1.00 64.23 C ATOM 582 OG1 THR A 37 -8.215 -9.344 -10.315 1.00 42.54 O ATOM 583 CG2 THR A 37 -9.365 -8.725 -12.346 1.00 40.55 C ATOM 0 H THR A 37 -5.956 -10.985 -11.061 1.00 52.42 H new ATOM 0 HA THR A 37 -8.267 -10.920 -12.875 1.00 13.10 H new ATOM 0 HB THR A 37 -7.331 -8.295 -11.863 1.00 64.23 H new ATOM 0 HG1 THR A 37 -8.580 -8.538 -9.895 1.00 42.54 H new ATOM 0 HG21 THR A 37 -9.753 -7.832 -11.855 1.00 40.55 H new ATOM 0 HG22 THR A 37 -9.220 -8.522 -13.407 1.00 40.55 H new ATOM 0 HG23 THR A 37 -10.076 -9.542 -12.227 1.00 40.55 H new ATOM 591 N LYS A 38 -6.828 -9.033 -14.308 1.00 74.11 N ATOM 592 CA LYS A 38 -5.943 -8.544 -15.358 1.00 50.31 C ATOM 593 C LYS A 38 -4.583 -8.156 -14.786 1.00 51.12 C ATOM 594 O LYS A 38 -4.480 -7.744 -13.631 1.00 23.45 O ATOM 595 CB LYS A 38 -6.572 -7.341 -16.065 1.00 75.21 C ATOM 596 CG LYS A 38 -6.641 -7.491 -17.575 1.00 42.40 C ATOM 597 CD LYS A 38 -8.075 -7.635 -18.057 1.00 4.41 C ATOM 598 CE LYS A 38 -8.291 -6.924 -19.384 1.00 44.02 C ATOM 599 NZ LYS A 38 -9.353 -7.578 -20.197 1.00 71.11 N ATOM 0 H LYS A 38 -7.756 -8.610 -14.308 1.00 74.11 H new ATOM 0 HA LYS A 38 -5.799 -9.348 -16.080 1.00 50.31 H new ATOM 0 HB2 LYS A 38 -7.579 -7.188 -15.677 1.00 75.21 H new ATOM 0 HB3 LYS A 38 -5.998 -6.447 -15.823 1.00 75.21 H new ATOM 0 HG2 LYS A 38 -6.183 -6.623 -18.049 1.00 42.40 H new ATOM 0 HG3 LYS A 38 -6.064 -8.363 -17.881 1.00 42.40 H new ATOM 0 HD2 LYS A 38 -8.319 -8.692 -18.165 1.00 4.41 H new ATOM 0 HD3 LYS A 38 -8.754 -7.226 -17.309 1.00 4.41 H new ATOM 0 HE2 LYS A 38 -8.563 -5.885 -19.199 1.00 44.02 H new ATOM 0 HE3 LYS A 38 -7.358 -6.914 -19.947 1.00 44.02 H new ATOM 0 HZ1 LYS A 38 -9.470 -7.064 -21.093 1.00 71.11 H new ATOM 0 HZ2 LYS A 38 -9.082 -8.562 -20.395 1.00 71.11 H new ATOM 0 HZ3 LYS A 38 -10.250 -7.565 -19.671 1.00 71.11 H new ATOM 613 N ASP A 39 -3.544 -8.289 -15.603 1.00 4.34 N ATOM 614 CA ASP A 39 -2.190 -7.950 -15.178 1.00 52.45 C ATOM 615 C ASP A 39 -2.135 -6.531 -14.620 1.00 41.13 C ATOM 616 O ASP A 39 -1.696 -6.314 -13.492 1.00 31.23 O ATOM 617 CB ASP A 39 -1.216 -8.089 -16.349 1.00 50.44 C ATOM 618 CG ASP A 39 -1.839 -7.687 -17.672 1.00 11.33 C ATOM 619 OD1 ASP A 39 -2.465 -8.552 -18.321 1.00 4.35 O ATOM 620 OD2 ASP A 39 -1.702 -6.507 -18.057 1.00 72.25 O ATOM 0 H ASP A 39 -3.613 -8.629 -16.562 1.00 4.34 H new ATOM 0 HA ASP A 39 -1.899 -8.643 -14.389 1.00 52.45 H new ATOM 0 HB2 ASP A 39 -0.337 -7.472 -16.162 1.00 50.44 H new ATOM 0 HB3 ASP A 39 -0.873 -9.122 -16.411 1.00 50.44 H new ATOM 625 N ASN A 40 -2.582 -5.568 -15.420 1.00 34.11 N ATOM 626 CA ASN A 40 -2.582 -4.170 -15.006 1.00 53.43 C ATOM 627 C ASN A 40 -3.823 -3.847 -14.179 1.00 1.11 C ATOM 628 O ASN A 40 -3.976 -2.733 -13.680 1.00 52.12 O ATOM 629 CB ASN A 40 -2.520 -3.254 -16.231 1.00 22.05 C ATOM 630 CG ASN A 40 -1.123 -3.163 -16.814 1.00 60.50 C ATOM 631 OD1 ASN A 40 -0.698 -2.103 -17.273 1.00 63.55 O ATOM 632 ND2 ASN A 40 -0.402 -4.279 -16.798 1.00 50.44 N ATOM 0 H ASN A 40 -2.949 -5.730 -16.358 1.00 34.11 H new ATOM 0 HA ASN A 40 -1.701 -4.000 -14.388 1.00 53.43 H new ATOM 0 HB2 ASN A 40 -3.206 -3.624 -16.993 1.00 22.05 H new ATOM 0 HB3 ASN A 40 -2.861 -2.257 -15.953 1.00 22.05 H new ATOM 0 HD21 ASN A 40 0.545 -4.280 -17.177 1.00 50.44 H new ATOM 0 HD22 ASN A 40 -0.796 -5.135 -16.407 1.00 50.44 H new ATOM 639 N ASN A 41 -4.705 -4.831 -14.037 1.00 54.44 N ATOM 640 CA ASN A 41 -5.933 -4.652 -13.270 1.00 41.24 C ATOM 641 C ASN A 41 -5.635 -4.058 -11.897 1.00 44.32 C ATOM 642 O ASN A 41 -5.707 -2.844 -11.704 1.00 44.13 O ATOM 643 CB ASN A 41 -6.660 -5.989 -13.113 1.00 50.21 C ATOM 644 CG ASN A 41 -7.957 -5.854 -12.339 1.00 0.01 C ATOM 645 OD1 ASN A 41 -8.980 -5.443 -12.887 1.00 31.22 O ATOM 646 ND2 ASN A 41 -7.920 -6.200 -11.057 1.00 64.14 N ATOM 0 H ASN A 41 -4.593 -5.760 -14.443 1.00 54.44 H new ATOM 0 HA ASN A 41 -6.574 -3.959 -13.814 1.00 41.24 H new ATOM 0 HB2 ASN A 41 -6.870 -6.403 -14.099 1.00 50.21 H new ATOM 0 HB3 ASN A 41 -6.007 -6.697 -12.602 1.00 50.21 H new ATOM 0 HD21 ASN A 41 -8.762 -6.130 -10.485 1.00 64.14 H new ATOM 0 HD22 ASN A 41 -7.050 -6.536 -10.644 1.00 64.14 H new ATOM 653 N LYS A 42 -5.299 -4.922 -10.945 1.00 43.33 N ATOM 654 CA LYS A 42 -4.987 -4.484 -9.590 1.00 30.43 C ATOM 655 C LYS A 42 -4.053 -5.474 -8.900 1.00 12.30 C ATOM 656 O LYS A 42 -4.148 -5.695 -7.692 1.00 54.43 O ATOM 657 CB LYS A 42 -6.273 -4.327 -8.774 1.00 45.24 C ATOM 658 CG LYS A 42 -7.077 -3.091 -9.140 1.00 21.32 C ATOM 659 CD LYS A 42 -8.001 -2.673 -8.009 1.00 10.25 C ATOM 660 CE LYS A 42 -9.272 -3.508 -7.989 1.00 51.02 C ATOM 661 NZ LYS A 42 -9.596 -3.993 -6.619 1.00 60.41 N ATOM 0 H LYS A 42 -5.236 -5.930 -11.087 1.00 43.33 H new ATOM 0 HA LYS A 42 -4.484 -3.519 -9.653 1.00 30.43 H new ATOM 0 HB2 LYS A 42 -6.895 -5.211 -8.917 1.00 45.24 H new ATOM 0 HB3 LYS A 42 -6.019 -4.285 -7.715 1.00 45.24 H new ATOM 0 HG2 LYS A 42 -6.399 -2.272 -9.379 1.00 21.32 H new ATOM 0 HG3 LYS A 42 -7.664 -3.290 -10.036 1.00 21.32 H new ATOM 0 HD2 LYS A 42 -7.481 -2.777 -7.056 1.00 10.25 H new ATOM 0 HD3 LYS A 42 -8.258 -1.620 -8.119 1.00 10.25 H new ATOM 0 HE2 LYS A 42 -10.103 -2.914 -8.370 1.00 51.02 H new ATOM 0 HE3 LYS A 42 -9.157 -4.361 -8.658 1.00 51.02 H new ATOM 0 HZ1 LYS A 42 -10.469 -4.558 -6.648 1.00 60.41 H new ATOM 0 HZ2 LYS A 42 -8.815 -4.581 -6.265 1.00 60.41 H new ATOM 0 HZ3 LYS A 42 -9.731 -3.179 -5.986 1.00 60.41 H new ATOM 675 N CYS A 43 -3.150 -6.066 -9.674 1.00 1.10 N ATOM 676 CA CYS A 43 -2.198 -7.031 -9.138 1.00 44.10 C ATOM 677 C CYS A 43 -1.033 -6.323 -8.451 1.00 55.53 C ATOM 678 O CYS A 43 -0.383 -5.458 -9.040 1.00 21.21 O ATOM 679 CB CYS A 43 -1.672 -7.934 -10.255 1.00 63.41 C ATOM 680 SG CYS A 43 -0.316 -9.038 -9.743 1.00 4.42 S ATOM 0 H CYS A 43 -3.058 -5.894 -10.675 1.00 1.10 H new ATOM 0 HA CYS A 43 -2.716 -7.642 -8.399 1.00 44.10 H new ATOM 0 HB2 CYS A 43 -2.495 -8.539 -10.636 1.00 63.41 H new ATOM 0 HB3 CYS A 43 -1.327 -7.310 -11.079 1.00 63.41 H new ATOM 685 N THR A 44 -0.776 -6.695 -7.201 1.00 43.13 N ATOM 686 CA THR A 44 0.309 -6.096 -6.434 1.00 15.35 C ATOM 687 C THR A 44 0.872 -7.081 -5.416 1.00 60.33 C ATOM 688 O THR A 44 0.246 -8.095 -5.106 1.00 51.11 O ATOM 689 CB THR A 44 -0.160 -4.826 -5.697 1.00 25.52 C ATOM 690 OG1 THR A 44 -1.547 -4.589 -5.962 1.00 65.41 O ATOM 691 CG2 THR A 44 0.658 -3.618 -6.127 1.00 62.24 C ATOM 0 H THR A 44 -1.304 -7.408 -6.698 1.00 43.13 H new ATOM 0 HA THR A 44 1.090 -5.828 -7.146 1.00 15.35 H new ATOM 0 HB THR A 44 -0.017 -4.980 -4.627 1.00 25.52 H new ATOM 0 HG1 THR A 44 -1.837 -3.781 -5.489 1.00 65.41 H new ATOM 0 HG21 THR A 44 0.309 -2.734 -5.594 1.00 62.24 H new ATOM 0 HG22 THR A 44 1.709 -3.790 -5.896 1.00 62.24 H new ATOM 0 HG23 THR A 44 0.543 -3.464 -7.200 1.00 62.24 H new ATOM 699 N VAL A 45 2.058 -6.777 -4.899 1.00 22.50 N ATOM 700 CA VAL A 45 2.706 -7.636 -3.915 1.00 34.34 C ATOM 701 C VAL A 45 2.631 -7.026 -2.519 1.00 72.44 C ATOM 702 O VAL A 45 3.189 -5.958 -2.267 1.00 32.42 O ATOM 703 CB VAL A 45 4.182 -7.889 -4.274 1.00 51.52 C ATOM 704 CG1 VAL A 45 4.947 -6.575 -4.344 1.00 34.52 C ATOM 705 CG2 VAL A 45 4.821 -8.834 -3.268 1.00 73.45 C ATOM 0 H VAL A 45 2.590 -5.942 -5.145 1.00 22.50 H new ATOM 0 HA VAL A 45 2.171 -8.586 -3.923 1.00 34.34 H new ATOM 0 HB VAL A 45 4.223 -8.359 -5.256 1.00 51.52 H new ATOM 0 HG11 VAL A 45 5.988 -6.773 -4.599 1.00 34.52 H new ATOM 0 HG12 VAL A 45 4.502 -5.935 -5.106 1.00 34.52 H new ATOM 0 HG13 VAL A 45 4.899 -6.074 -3.377 1.00 34.52 H new ATOM 0 HG21 VAL A 45 5.864 -9.001 -3.538 1.00 73.45 H new ATOM 0 HG22 VAL A 45 4.770 -8.394 -2.272 1.00 73.45 H new ATOM 0 HG23 VAL A 45 4.288 -9.785 -3.273 1.00 73.45 H new ATOM 715 N ASP A 46 1.938 -7.712 -1.617 1.00 3.05 N ATOM 716 CA ASP A 46 1.791 -7.239 -0.245 1.00 4.21 C ATOM 717 C ASP A 46 1.875 -8.399 0.742 1.00 31.00 C ATOM 718 O ASP A 46 1.553 -9.539 0.406 1.00 70.30 O ATOM 719 CB ASP A 46 0.461 -6.504 -0.076 1.00 73.11 C ATOM 720 CG ASP A 46 0.298 -5.366 -1.064 1.00 43.22 C ATOM 721 OD1 ASP A 46 -0.673 -5.395 -1.849 1.00 12.34 O ATOM 722 OD2 ASP A 46 1.142 -4.446 -1.053 1.00 3.35 O ATOM 0 H ASP A 46 1.469 -8.597 -1.811 1.00 3.05 H new ATOM 0 HA ASP A 46 2.608 -6.548 -0.036 1.00 4.21 H new ATOM 0 HB2 ASP A 46 -0.360 -7.210 -0.202 1.00 73.11 H new ATOM 0 HB3 ASP A 46 0.392 -6.113 0.939 1.00 73.11 H new ATOM 727 N THR A 47 2.311 -8.101 1.962 1.00 34.33 N ATOM 728 CA THR A 47 2.439 -9.119 2.998 1.00 71.04 C ATOM 729 C THR A 47 2.000 -8.581 4.355 1.00 61.23 C ATOM 730 O THR A 47 2.165 -9.244 5.379 1.00 24.10 O ATOM 731 CB THR A 47 3.887 -9.632 3.105 1.00 5.51 C ATOM 732 OG1 THR A 47 4.781 -8.712 2.467 1.00 70.30 O ATOM 733 CG2 THR A 47 4.024 -11.005 2.467 1.00 62.54 C ATOM 0 H THR A 47 2.581 -7.163 2.257 1.00 34.33 H new ATOM 0 HA THR A 47 1.789 -9.946 2.711 1.00 71.04 H new ATOM 0 HB THR A 47 4.143 -9.713 4.161 1.00 5.51 H new ATOM 0 HG1 THR A 47 5.700 -9.044 2.541 1.00 70.30 H new ATOM 0 HG21 THR A 47 5.056 -11.346 2.555 1.00 62.54 H new ATOM 0 HG22 THR A 47 3.364 -11.709 2.974 1.00 62.54 H new ATOM 0 HG23 THR A 47 3.750 -10.946 1.414 1.00 62.54 H new ATOM 741 N TYR A 48 1.440 -7.377 4.355 1.00 12.24 N ATOM 742 CA TYR A 48 0.979 -6.749 5.588 1.00 75.10 C ATOM 743 C TYR A 48 -0.369 -7.320 6.018 1.00 14.44 C ATOM 744 O TYR A 48 -0.590 -7.600 7.196 1.00 43.31 O ATOM 745 CB TYR A 48 0.869 -5.235 5.404 1.00 55.34 C ATOM 746 CG TYR A 48 2.156 -4.495 5.689 1.00 12.23 C ATOM 747 CD1 TYR A 48 2.760 -4.569 6.938 1.00 11.14 C ATOM 748 CD2 TYR A 48 2.767 -3.721 4.711 1.00 45.02 C ATOM 749 CE1 TYR A 48 3.936 -3.894 7.204 1.00 33.14 C ATOM 750 CE2 TYR A 48 3.944 -3.044 4.967 1.00 30.14 C ATOM 751 CZ TYR A 48 4.524 -3.134 6.216 1.00 41.54 C ATOM 752 OH TYR A 48 5.695 -2.460 6.476 1.00 43.54 O ATOM 0 H TYR A 48 1.294 -6.816 3.516 1.00 12.24 H new ATOM 0 HA TYR A 48 1.709 -6.961 6.369 1.00 75.10 H new ATOM 0 HB2 TYR A 48 0.557 -5.024 4.381 1.00 55.34 H new ATOM 0 HB3 TYR A 48 0.087 -4.854 6.061 1.00 55.34 H new ATOM 0 HD1 TYR A 48 2.303 -5.164 7.714 1.00 11.14 H new ATOM 0 HD2 TYR A 48 2.314 -3.647 3.733 1.00 45.02 H new ATOM 0 HE1 TYR A 48 4.392 -3.962 8.181 1.00 33.14 H new ATOM 0 HE2 TYR A 48 4.407 -2.448 4.194 1.00 30.14 H new ATOM 0 HH TYR A 48 5.977 -1.973 5.674 1.00 43.54 H new ATOM 762 N ASN A 49 -1.268 -7.489 5.054 1.00 61.31 N ATOM 763 CA ASN A 49 -2.595 -8.026 5.332 1.00 71.44 C ATOM 764 C ASN A 49 -2.645 -9.525 5.051 1.00 22.32 C ATOM 765 O ASN A 49 -3.716 -10.130 5.041 1.00 52.31 O ATOM 766 CB ASN A 49 -3.647 -7.303 4.489 1.00 74.34 C ATOM 767 CG ASN A 49 -3.448 -5.800 4.479 1.00 25.04 C ATOM 768 OD1 ASN A 49 -3.005 -5.215 5.468 1.00 32.44 O ATOM 769 ND2 ASN A 49 -3.774 -5.167 3.359 1.00 41.14 N ATOM 0 H ASN A 49 -1.102 -7.262 4.074 1.00 61.31 H new ATOM 0 HA ASN A 49 -2.811 -7.865 6.388 1.00 71.44 H new ATOM 0 HB2 ASN A 49 -3.610 -7.678 3.466 1.00 74.34 H new ATOM 0 HB3 ASN A 49 -4.640 -7.533 4.877 1.00 74.34 H new ATOM 0 HD21 ASN A 49 -3.661 -4.155 3.293 1.00 41.14 H new ATOM 0 HD22 ASN A 49 -4.138 -5.692 2.564 1.00 41.14 H new ATOM 776 N ASN A 50 -1.477 -10.118 4.825 1.00 72.54 N ATOM 777 CA ASN A 50 -1.387 -11.547 4.544 1.00 13.21 C ATOM 778 C ASN A 50 -2.014 -11.876 3.192 1.00 24.25 C ATOM 779 O ASN A 50 -2.105 -13.041 2.807 1.00 61.23 O ATOM 780 CB ASN A 50 -2.079 -12.349 5.648 1.00 24.13 C ATOM 781 CG ASN A 50 -2.903 -13.497 5.099 1.00 74.01 C ATOM 782 OD1 ASN A 50 -2.438 -14.635 5.034 1.00 33.04 O ATOM 783 ND2 ASN A 50 -4.135 -13.202 4.699 1.00 31.24 N ATOM 0 H ASN A 50 -0.580 -9.632 4.831 1.00 72.54 H new ATOM 0 HA ASN A 50 -0.332 -11.820 4.512 1.00 13.21 H new ATOM 0 HB2 ASN A 50 -1.328 -12.740 6.334 1.00 24.13 H new ATOM 0 HB3 ASN A 50 -2.724 -11.686 6.225 1.00 24.13 H new ATOM 0 HD21 ASN A 50 -4.737 -13.933 4.320 1.00 31.24 H new ATOM 0 HD22 ASN A 50 -4.479 -12.245 4.771 1.00 31.24 H new ATOM 790 N ALA A 51 -2.443 -10.841 2.478 1.00 60.55 N ATOM 791 CA ALA A 51 -3.058 -11.020 1.168 1.00 30.22 C ATOM 792 C ALA A 51 -2.022 -11.425 0.126 1.00 63.35 C ATOM 793 O ALA A 51 -0.893 -10.935 0.134 1.00 4.44 O ATOM 794 CB ALA A 51 -3.769 -9.745 0.741 1.00 52.14 C ATOM 0 H ALA A 51 -2.376 -9.870 2.784 1.00 60.55 H new ATOM 0 HA ALA A 51 -3.791 -11.823 1.244 1.00 30.22 H new ATOM 0 HB1 ALA A 51 -4.224 -9.893 -0.239 1.00 52.14 H new ATOM 0 HB2 ALA A 51 -4.544 -9.500 1.467 1.00 52.14 H new ATOM 0 HB3 ALA A 51 -3.050 -8.928 0.688 1.00 52.14 H new ATOM 800 N VAL A 52 -2.412 -12.325 -0.772 1.00 53.52 N ATOM 801 CA VAL A 52 -1.517 -12.795 -1.822 1.00 61.51 C ATOM 802 C VAL A 52 -1.513 -11.840 -3.010 1.00 62.23 C ATOM 803 O VAL A 52 -2.460 -11.080 -3.212 1.00 71.32 O ATOM 804 CB VAL A 52 -1.914 -14.202 -2.309 1.00 41.44 C ATOM 805 CG1 VAL A 52 -0.800 -14.811 -3.146 1.00 25.40 C ATOM 806 CG2 VAL A 52 -2.256 -15.097 -1.128 1.00 74.34 C ATOM 0 H VAL A 52 -3.342 -12.743 -0.793 1.00 53.52 H new ATOM 0 HA VAL A 52 -0.517 -12.836 -1.390 1.00 61.51 H new ATOM 0 HB VAL A 52 -2.801 -14.114 -2.937 1.00 41.44 H new ATOM 0 HG11 VAL A 52 -1.098 -15.804 -3.481 1.00 25.40 H new ATOM 0 HG12 VAL A 52 -0.608 -14.178 -4.012 1.00 25.40 H new ATOM 0 HG13 VAL A 52 0.106 -14.888 -2.545 1.00 25.40 H new ATOM 0 HG21 VAL A 52 -2.534 -16.087 -1.490 1.00 74.34 H new ATOM 0 HG22 VAL A 52 -1.389 -15.181 -0.472 1.00 74.34 H new ATOM 0 HG23 VAL A 52 -3.090 -14.666 -0.574 1.00 74.34 H new ATOM 816 N ASP A 53 -0.441 -11.885 -3.794 1.00 52.50 N ATOM 817 CA ASP A 53 -0.314 -11.024 -4.964 1.00 43.23 C ATOM 818 C ASP A 53 -1.017 -11.639 -6.170 1.00 54.52 C ATOM 819 O ASP A 53 -0.451 -12.477 -6.872 1.00 40.45 O ATOM 820 CB ASP A 53 1.161 -10.782 -5.288 1.00 5.23 C ATOM 821 CG ASP A 53 1.894 -12.061 -5.641 1.00 61.11 C ATOM 822 OD1 ASP A 53 1.819 -13.026 -4.851 1.00 50.14 O ATOM 823 OD2 ASP A 53 2.542 -12.098 -6.708 1.00 11.01 O ATOM 0 H ASP A 53 0.352 -12.508 -3.640 1.00 52.50 H new ATOM 0 HA ASP A 53 -0.790 -10.070 -4.736 1.00 43.23 H new ATOM 0 HB2 ASP A 53 1.237 -10.082 -6.120 1.00 5.23 H new ATOM 0 HB3 ASP A 53 1.646 -10.313 -4.432 1.00 5.23 H new ATOM 828 N CYS A 54 -2.256 -11.217 -6.404 1.00 62.52 N ATOM 829 CA CYS A 54 -3.039 -11.727 -7.524 1.00 4.14 C ATOM 830 C CYS A 54 -4.197 -10.788 -7.849 1.00 31.50 C ATOM 831 O CYS A 54 -5.037 -10.503 -6.995 1.00 44.31 O ATOM 832 CB CYS A 54 -3.574 -13.124 -7.205 1.00 22.31 C ATOM 833 SG CYS A 54 -2.468 -14.479 -7.717 1.00 54.42 S ATOM 0 H CYS A 54 -2.739 -10.523 -5.833 1.00 62.52 H new ATOM 0 HA CYS A 54 -2.386 -11.786 -8.395 1.00 4.14 H new ATOM 0 HB2 CYS A 54 -3.749 -13.198 -6.132 1.00 22.31 H new ATOM 0 HB3 CYS A 54 -4.539 -13.252 -7.695 1.00 22.31 H new ATOM 838 N ASP A 55 -4.236 -10.313 -9.089 1.00 25.02 N ATOM 839 CA ASP A 55 -5.291 -9.408 -9.528 1.00 72.03 C ATOM 840 C ASP A 55 -5.016 -8.896 -10.939 1.00 3.25 C ATOM 841 O ASP A 55 -4.620 -7.744 -11.125 1.00 22.30 O ATOM 842 CB ASP A 55 -5.419 -8.231 -8.560 1.00 44.44 C ATOM 843 CG ASP A 55 -6.627 -8.355 -7.653 1.00 23.10 C ATOM 844 OD1 ASP A 55 -6.922 -7.387 -6.922 1.00 13.33 O ATOM 845 OD2 ASP A 55 -7.277 -9.421 -7.675 1.00 11.33 O ATOM 0 H ASP A 55 -3.549 -10.540 -9.808 1.00 25.02 H new ATOM 0 HA ASP A 55 -6.230 -9.962 -9.539 1.00 72.03 H new ATOM 0 HB2 ASP A 55 -4.517 -8.165 -7.952 1.00 44.44 H new ATOM 0 HB3 ASP A 55 -5.489 -7.303 -9.128 1.00 44.44 H new