USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 327 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 2 SER OG : rot 174:sc= 0.563 USER MOD Set 1.2: A 13 TYR OH : rot 113:sc= -3.49! USER MOD Set 2.1: A 1 LYS NZ :NH3+ 169:sc= -2.85 (180deg=-2.76) USER MOD Set 2.2: A 46 LYS NZ :NH3+ -152:sc= -0.253 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.67 X(o=-1.7,f=-1.4) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0439 USER MOD Single : A 11 ASN : amide:sc= -6.69! C(o=-6.7!,f=-20!) USER MOD Single : A 14 ASN :FLIP amide:sc= -1.08 F(o=-3.7,f=-1.1) USER MOD Single : A 15 THR OG1 : rot 85:sc= 1.18 USER MOD Single : A 22 SER OG : rot 180:sc= -0.138 USER MOD Single : A 28 SER OG : rot -3:sc= 0.574 USER MOD Single : A 30 SER OG : rot -91:sc= -6.7! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -72:sc= 1.23 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.012 0.424 -0.312 1.00 0.00 N ATOM 2 CA LYS A 1 -6.436 0.743 -1.644 1.00 0.00 C ATOM 3 C LYS A 1 -4.919 0.871 -1.573 1.00 0.00 C ATOM 4 O LYS A 1 -4.189 -0.006 -2.034 1.00 0.00 O ATOM 5 CB LYS A 1 -7.049 2.055 -2.141 1.00 0.00 C ATOM 6 CG LYS A 1 -6.716 2.378 -3.589 1.00 0.00 C ATOM 7 CD LYS A 1 -7.011 1.203 -4.508 1.00 0.00 C ATOM 8 CE LYS A 1 -5.757 0.393 -4.793 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.985 -0.632 -5.847 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.046 0.343 -0.391 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.619 -0.476 0.029 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.775 1.182 0.359 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.668 -0.068 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.132 2.004 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.701 2.871 -1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.292 3.245 -3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.663 2.648 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.764 0.561 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.431 1.569 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.956 1.063 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.425 -0.096 -3.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.073 -1.033 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.590 -1.389 -5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.452 -0.191 -6.665 1.00 0.00 H new ATOM 25 N SER A 2 -4.455 1.972 -0.994 1.00 0.00 N ATOM 26 CA SER A 2 -3.029 2.226 -0.860 1.00 0.00 C ATOM 27 C SER A 2 -2.331 2.199 -2.216 1.00 0.00 C ATOM 28 O SER A 2 -2.897 1.749 -3.212 1.00 0.00 O ATOM 29 CB SER A 2 -2.392 1.208 0.082 1.00 0.00 C ATOM 30 OG SER A 2 -1.860 1.842 1.231 1.00 0.00 O ATOM 0 H SER A 2 -5.050 2.705 -0.609 1.00 0.00 H new ATOM 0 HA SER A 2 -2.907 3.223 -0.438 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.136 0.470 0.381 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.601 0.670 -0.440 1.00 0.00 H new ATOM 0 HG SER A 2 -1.549 1.163 1.865 1.00 0.00 H new ATOM 36 N CYS A 3 -1.098 2.692 -2.244 1.00 0.00 N ATOM 37 CA CYS A 3 -0.316 2.733 -3.475 1.00 0.00 C ATOM 38 C CYS A 3 1.066 2.122 -3.257 1.00 0.00 C ATOM 39 O CYS A 3 1.676 2.307 -2.206 1.00 0.00 O ATOM 40 CB CYS A 3 -0.192 4.182 -3.964 1.00 0.00 C ATOM 41 SG CYS A 3 1.055 4.446 -5.269 1.00 0.00 S ATOM 0 H CYS A 3 -0.617 3.069 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.829 2.145 -4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.163 4.509 -4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.053 4.818 -3.113 1.00 0.00 H new ATOM 46 N CYS A 4 1.558 1.394 -4.258 1.00 0.00 N ATOM 47 CA CYS A 4 2.869 0.763 -4.166 1.00 0.00 C ATOM 48 C CYS A 4 3.575 0.785 -5.520 1.00 0.00 C ATOM 49 O CYS A 4 2.939 0.621 -6.561 1.00 0.00 O ATOM 50 CB CYS A 4 2.735 -0.675 -3.666 1.00 0.00 C ATOM 51 SG CYS A 4 1.821 -0.832 -2.098 1.00 0.00 S ATOM 0 H CYS A 4 1.069 1.228 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 4 3.470 1.328 -3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.232 -1.269 -4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.731 -1.099 -3.538 1.00 0.00 H new ATOM 56 N PRO A 5 4.902 0.996 -5.526 1.00 0.00 N ATOM 57 CA PRO A 5 5.690 1.049 -6.763 1.00 0.00 C ATOM 58 C PRO A 5 5.847 -0.314 -7.432 1.00 0.00 C ATOM 59 O PRO A 5 6.328 -0.401 -8.562 1.00 0.00 O ATOM 60 CB PRO A 5 7.049 1.570 -6.293 1.00 0.00 C ATOM 61 CG PRO A 5 7.142 1.153 -4.867 1.00 0.00 C ATOM 62 CD PRO A 5 5.739 1.209 -4.328 1.00 0.00 C ATOM 0 HA PRO A 5 5.209 1.672 -7.517 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.861 1.146 -6.883 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.114 2.653 -6.394 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.554 0.147 -4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.802 1.817 -4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.567 0.439 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.528 2.169 -3.856 1.00 0.00 H new ATOM 70 N ASN A 6 5.447 -1.376 -6.739 1.00 0.00 N ATOM 71 CA ASN A 6 5.559 -2.722 -7.291 1.00 0.00 C ATOM 72 C ASN A 6 4.756 -3.723 -6.468 1.00 0.00 C ATOM 73 O ASN A 6 4.264 -3.401 -5.386 1.00 0.00 O ATOM 74 CB ASN A 6 7.025 -3.151 -7.348 1.00 0.00 C ATOM 75 CG ASN A 6 7.685 -2.785 -8.663 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.343 -3.328 -9.714 1.00 0.00 O ATOM 77 ND2 ASN A 6 8.637 -1.862 -8.611 1.00 0.00 N ATOM 0 H ASN A 6 5.046 -1.332 -5.802 1.00 0.00 H new ATOM 0 HA ASN A 6 5.151 -2.705 -8.302 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.570 -2.682 -6.529 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.091 -4.229 -7.199 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.117 -1.576 -9.464 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.888 -1.438 -7.718 1.00 0.00 H new ATOM 84 N THR A 7 4.629 -4.938 -6.989 1.00 0.00 N ATOM 85 CA THR A 7 3.888 -5.990 -6.304 1.00 0.00 C ATOM 86 C THR A 7 4.499 -6.286 -4.940 1.00 0.00 C ATOM 87 O THR A 7 3.798 -6.684 -4.012 1.00 0.00 O ATOM 88 CB THR A 7 3.855 -7.262 -7.152 1.00 0.00 C ATOM 89 OG1 THR A 7 3.441 -8.373 -6.375 1.00 0.00 O ATOM 90 CG2 THR A 7 5.192 -7.608 -7.773 1.00 0.00 C ATOM 0 H THR A 7 5.030 -5.219 -7.884 1.00 0.00 H new ATOM 0 HA THR A 7 2.867 -5.640 -6.155 1.00 0.00 H new ATOM 0 HB THR A 7 3.146 -7.053 -7.953 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.425 -9.177 -6.936 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.095 -8.521 -8.360 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.514 -6.793 -8.420 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.930 -7.760 -6.986 1.00 0.00 H new ATOM 98 N THR A 8 5.811 -6.086 -4.822 1.00 0.00 N ATOM 99 CA THR A 8 6.506 -6.330 -3.561 1.00 0.00 C ATOM 100 C THR A 8 5.915 -5.484 -2.438 1.00 0.00 C ATOM 101 O THR A 8 6.093 -5.791 -1.260 1.00 0.00 O ATOM 102 CB THR A 8 7.996 -6.033 -3.697 1.00 0.00 C ATOM 103 OG1 THR A 8 8.216 -4.966 -4.604 1.00 0.00 O ATOM 104 CG2 THR A 8 8.801 -7.221 -4.175 1.00 0.00 C ATOM 0 H THR A 8 6.410 -5.758 -5.580 1.00 0.00 H new ATOM 0 HA THR A 8 6.376 -7.383 -3.312 1.00 0.00 H new ATOM 0 HB THR A 8 8.331 -5.770 -2.694 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.177 -4.790 -4.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.852 -6.942 -4.250 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.693 -8.042 -3.466 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.439 -7.536 -5.153 1.00 0.00 H new ATOM 112 N GLY A 9 5.201 -4.427 -2.808 1.00 0.00 N ATOM 113 CA GLY A 9 4.583 -3.569 -1.820 1.00 0.00 C ATOM 114 C GLY A 9 3.101 -3.851 -1.694 1.00 0.00 C ATOM 115 O GLY A 9 2.565 -3.954 -0.589 1.00 0.00 O ATOM 0 H GLY A 9 5.040 -4.150 -3.776 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.066 -3.716 -0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.734 -2.525 -2.096 1.00 0.00 H new ATOM 119 N ARG A 10 2.443 -3.988 -2.840 1.00 0.00 N ATOM 120 CA ARG A 10 1.015 -4.271 -2.878 1.00 0.00 C ATOM 121 C ARG A 10 0.696 -5.571 -2.143 1.00 0.00 C ATOM 122 O ARG A 10 -0.308 -5.665 -1.446 1.00 0.00 O ATOM 123 CB ARG A 10 0.534 -4.361 -4.330 1.00 0.00 C ATOM 124 CG ARG A 10 -0.116 -3.084 -4.837 1.00 0.00 C ATOM 125 CD ARG A 10 -1.395 -2.770 -4.079 1.00 0.00 C ATOM 126 NE ARG A 10 -2.586 -3.124 -4.846 1.00 0.00 N ATOM 127 CZ ARG A 10 -3.831 -2.881 -4.440 1.00 0.00 C ATOM 128 NH1 ARG A 10 -4.050 -2.279 -3.277 1.00 0.00 N ATOM 129 NH2 ARG A 10 -4.857 -3.240 -5.198 1.00 0.00 N ATOM 0 H ARG A 10 2.879 -3.907 -3.758 1.00 0.00 H new ATOM 0 HA ARG A 10 0.494 -3.456 -2.377 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.382 -4.606 -4.970 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.179 -5.181 -4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.582 -2.253 -4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.337 -3.184 -5.900 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.398 -3.312 -3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.422 -1.707 -3.837 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.457 -3.585 -5.747 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.263 -2.001 -2.691 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.005 -2.095 -2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.693 -3.702 -6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.810 -3.054 -4.887 1.00 0.00 H new ATOM 143 N ASN A 11 1.559 -6.571 -2.312 1.00 0.00 N ATOM 144 CA ASN A 11 1.373 -7.864 -1.678 1.00 0.00 C ATOM 145 C ASN A 11 1.338 -7.750 -0.164 1.00 0.00 C ATOM 146 O ASN A 11 0.376 -8.162 0.468 1.00 0.00 O ATOM 147 CB ASN A 11 2.491 -8.805 -2.109 1.00 0.00 C ATOM 148 CG ASN A 11 3.870 -8.258 -1.810 1.00 0.00 C ATOM 149 OD1 ASN A 11 4.024 -7.079 -1.502 1.00 0.00 O ATOM 150 ND2 ASN A 11 4.883 -9.112 -1.906 1.00 0.00 N ATOM 0 H ASN A 11 2.398 -6.504 -2.888 1.00 0.00 H new ATOM 0 HA ASN A 11 0.410 -8.263 -1.996 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.368 -9.763 -1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.406 -8.996 -3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.835 -8.797 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.709 -10.083 -2.165 1.00 0.00 H new ATOM 157 N ILE A 12 2.389 -7.197 0.415 1.00 0.00 N ATOM 158 CA ILE A 12 2.450 -7.049 1.865 1.00 0.00 C ATOM 159 C ILE A 12 1.284 -6.213 2.374 1.00 0.00 C ATOM 160 O ILE A 12 0.629 -6.586 3.345 1.00 0.00 O ATOM 161 CB ILE A 12 3.792 -6.430 2.325 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.888 -7.498 2.339 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.661 -5.791 3.704 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.832 -7.410 1.163 1.00 0.00 C ATOM 0 H ILE A 12 3.205 -6.846 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 12 2.380 -8.049 2.293 1.00 0.00 H new ATOM 0 HB ILE A 12 4.065 -5.648 1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.461 -7.407 3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.423 -8.484 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.620 -5.365 4.000 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.909 -5.003 3.670 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.361 -6.548 4.429 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.582 -8.197 1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.271 -7.531 0.236 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.325 -6.438 1.164 1.00 0.00 H new ATOM 176 N TYR A 13 1.019 -5.093 1.718 1.00 0.00 N ATOM 177 CA TYR A 13 -0.075 -4.235 2.121 1.00 0.00 C ATOM 178 C TYR A 13 -1.413 -4.936 1.907 1.00 0.00 C ATOM 179 O TYR A 13 -2.353 -4.756 2.683 1.00 0.00 O ATOM 180 CB TYR A 13 -0.020 -2.927 1.339 1.00 0.00 C ATOM 181 CG TYR A 13 -0.543 -1.739 2.112 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.885 -1.648 2.457 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.307 -0.713 2.504 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.366 -0.566 3.169 1.00 0.00 C ATOM 185 CE2 TYR A 13 -0.165 0.371 3.217 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.502 0.439 3.546 1.00 0.00 C ATOM 187 OH TYR A 13 -1.976 1.517 4.258 1.00 0.00 O ATOM 0 H TYR A 13 1.545 -4.762 0.909 1.00 0.00 H new ATOM 0 HA TYR A 13 0.022 -4.013 3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.011 -2.733 1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.599 -3.037 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.564 -2.436 2.164 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.355 -0.764 2.247 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.413 -0.508 3.428 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.509 1.161 3.515 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.602 1.501 5.164 1.00 0.00 H new ATOM 197 N ASN A 14 -1.486 -5.748 0.855 1.00 0.00 N ATOM 198 CA ASN A 14 -2.697 -6.487 0.540 1.00 0.00 C ATOM 199 C ASN A 14 -2.941 -7.586 1.568 1.00 0.00 C ATOM 200 O ASN A 14 -3.995 -7.630 2.203 1.00 0.00 O ATOM 201 CB ASN A 14 -2.595 -7.091 -0.857 1.00 0.00 C ATOM 202 CG ASN A 14 -3.097 -6.148 -1.934 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.712 -4.879 -1.839 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -3.824 -6.555 -2.840 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.715 -5.908 0.206 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.539 -5.795 0.568 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.557 -7.352 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.169 -8.017 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.095 -7.538 -2.874 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.156 -5.909 -3.557 1.00 0.00 H new ATOM 211 N THR A 15 -1.958 -8.469 1.738 1.00 0.00 N ATOM 212 CA THR A 15 -2.075 -9.554 2.699 1.00 0.00 C ATOM 213 C THR A 15 -2.214 -8.991 4.107 1.00 0.00 C ATOM 214 O THR A 15 -3.014 -9.475 4.906 1.00 0.00 O ATOM 215 CB THR A 15 -0.861 -10.471 2.618 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.264 -10.405 1.335 1.00 0.00 O ATOM 217 CG2 THR A 15 -1.184 -11.922 2.901 1.00 0.00 C ATOM 0 H THR A 15 -1.077 -8.451 1.223 1.00 0.00 H new ATOM 0 HA THR A 15 -2.965 -10.136 2.460 1.00 0.00 H new ATOM 0 HB THR A 15 -0.179 -10.112 3.389 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.357 -9.648 1.302 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.275 -12.518 2.826 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.597 -12.014 3.906 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.914 -12.281 2.175 1.00 0.00 H new ATOM 225 N CYS A 16 -1.437 -7.949 4.398 1.00 0.00 N ATOM 226 CA CYS A 16 -1.485 -7.303 5.702 1.00 0.00 C ATOM 227 C CYS A 16 -2.913 -6.872 6.013 1.00 0.00 C ATOM 228 O CYS A 16 -3.508 -7.318 6.994 1.00 0.00 O ATOM 229 CB CYS A 16 -0.547 -6.096 5.720 1.00 0.00 C ATOM 230 SG CYS A 16 -0.851 -4.915 7.072 1.00 0.00 S ATOM 0 H CYS A 16 -0.769 -7.537 3.747 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.159 -8.009 6.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.480 -6.453 5.792 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.636 -5.570 4.770 1.00 0.00 H new ATOM 235 N ARG A 17 -3.466 -6.017 5.155 1.00 0.00 N ATOM 236 CA ARG A 17 -4.835 -5.549 5.331 1.00 0.00 C ATOM 237 C ARG A 17 -5.774 -6.747 5.400 1.00 0.00 C ATOM 238 O ARG A 17 -6.762 -6.742 6.135 1.00 0.00 O ATOM 239 CB ARG A 17 -5.236 -4.628 4.177 1.00 0.00 C ATOM 240 CG ARG A 17 -5.284 -3.158 4.562 1.00 0.00 C ATOM 241 CD ARG A 17 -6.449 -2.444 3.896 1.00 0.00 C ATOM 242 NE ARG A 17 -7.697 -2.629 4.634 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.787 -1.888 4.446 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.786 -0.911 3.547 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.880 -2.123 5.160 1.00 0.00 N ATOM 0 H ARG A 17 -2.989 -5.638 4.337 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.903 -4.983 6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.530 -4.758 3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.215 -4.930 3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.372 -3.067 5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.349 -2.676 4.276 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.227 -1.380 3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.570 -2.818 2.879 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.735 -3.370 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.948 -0.725 2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.624 -0.346 3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.885 -2.871 5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.715 -1.555 5.016 1.00 0.00 H new ATOM 259 N LEU A 18 -5.437 -7.777 4.632 1.00 0.00 N ATOM 260 CA LEU A 18 -6.216 -9.004 4.595 1.00 0.00 C ATOM 261 C LEU A 18 -6.318 -9.629 5.984 1.00 0.00 C ATOM 262 O LEU A 18 -7.218 -10.423 6.254 1.00 0.00 O ATOM 263 CB LEU A 18 -5.571 -9.986 3.614 1.00 0.00 C ATOM 264 CG LEU A 18 -6.328 -10.170 2.301 1.00 0.00 C ATOM 265 CD1 LEU A 18 -5.634 -11.201 1.424 1.00 0.00 C ATOM 266 CD2 LEU A 18 -7.769 -10.575 2.567 1.00 0.00 C ATOM 0 H LEU A 18 -4.620 -7.783 4.021 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.227 -8.769 4.261 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.561 -9.643 3.390 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.477 -10.956 4.102 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.333 -9.218 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.188 -11.319 0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.620 -10.868 1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.596 -12.157 1.947 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.292 -10.701 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.787 -11.514 3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.262 -9.800 3.153 1.00 0.00 H new ATOM 278 N GLY A 19 -5.395 -9.256 6.865 1.00 0.00 N ATOM 279 CA GLY A 19 -5.403 -9.780 8.215 1.00 0.00 C ATOM 280 C GLY A 19 -6.111 -8.854 9.189 1.00 0.00 C ATOM 281 O GLY A 19 -6.175 -9.134 10.386 1.00 0.00 O ATOM 0 H GLY A 19 -4.641 -8.599 6.666 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.893 -10.754 8.221 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.377 -9.937 8.547 1.00 0.00 H new ATOM 285 N GLY A 20 -6.647 -7.751 8.671 1.00 0.00 N ATOM 286 CA GLY A 20 -7.349 -6.803 9.512 1.00 0.00 C ATOM 287 C GLY A 20 -6.437 -6.104 10.500 1.00 0.00 C ATOM 288 O GLY A 20 -6.764 -5.996 11.681 1.00 0.00 O ATOM 0 H GLY A 20 -6.606 -7.499 7.683 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.835 -6.057 8.883 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.137 -7.322 10.057 1.00 0.00 H new ATOM 292 N GLY A 21 -5.294 -5.618 10.021 1.00 0.00 N ATOM 293 CA GLY A 21 -4.368 -4.930 10.885 1.00 0.00 C ATOM 294 C GLY A 21 -4.325 -3.446 10.598 1.00 0.00 C ATOM 295 O GLY A 21 -5.224 -2.900 9.960 1.00 0.00 O ATOM 0 H GLY A 21 -4.998 -5.692 9.048 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.654 -5.091 11.925 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.371 -5.353 10.759 1.00 0.00 H new ATOM 299 N SER A 22 -3.277 -2.800 11.070 1.00 0.00 N ATOM 300 CA SER A 22 -3.103 -1.367 10.868 1.00 0.00 C ATOM 301 C SER A 22 -2.769 -1.048 9.421 1.00 0.00 C ATOM 302 O SER A 22 -2.134 -1.839 8.723 1.00 0.00 O ATOM 303 CB SER A 22 -2.015 -0.809 11.782 1.00 0.00 C ATOM 304 OG SER A 22 -1.536 -1.797 12.677 1.00 0.00 O ATOM 0 H SER A 22 -2.527 -3.244 11.600 1.00 0.00 H new ATOM 0 HA SER A 22 -4.051 -0.892 11.119 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.189 -0.431 11.179 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.410 0.035 12.347 1.00 0.00 H new ATOM 0 HG SER A 22 -0.839 -1.411 13.248 1.00 0.00 H new ATOM 310 N ARG A 23 -3.188 0.128 8.990 1.00 0.00 N ATOM 311 CA ARG A 23 -2.925 0.586 7.635 1.00 0.00 C ATOM 312 C ARG A 23 -1.451 0.921 7.469 1.00 0.00 C ATOM 313 O ARG A 23 -0.811 0.532 6.492 1.00 0.00 O ATOM 314 CB ARG A 23 -3.785 1.811 7.310 1.00 0.00 C ATOM 315 CG ARG A 23 -4.581 1.670 6.023 1.00 0.00 C ATOM 316 CD ARG A 23 -5.054 3.021 5.511 1.00 0.00 C ATOM 317 NE ARG A 23 -5.521 2.950 4.128 1.00 0.00 N ATOM 318 CZ ARG A 23 -6.295 3.871 3.559 1.00 0.00 C ATOM 319 NH1 ARG A 23 -6.692 4.933 4.248 1.00 0.00 N ATOM 320 NH2 ARG A 23 -6.674 3.728 2.295 1.00 0.00 N ATOM 0 H ARG A 23 -3.715 0.788 9.562 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.183 -0.215 6.942 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.474 1.991 8.136 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.141 2.687 7.235 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.965 1.187 5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.441 1.023 6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.859 3.388 6.147 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.239 3.741 5.582 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.237 2.148 3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.404 5.047 5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.285 5.635 3.806 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.372 2.913 1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.267 4.433 1.858 1.00 0.00 H new ATOM 334 N GLU A 24 -0.931 1.658 8.439 1.00 0.00 N ATOM 335 CA GLU A 24 0.464 2.079 8.435 1.00 0.00 C ATOM 336 C GLU A 24 1.410 0.909 8.700 1.00 0.00 C ATOM 337 O GLU A 24 2.575 0.944 8.303 1.00 0.00 O ATOM 338 CB GLU A 24 0.679 3.177 9.479 1.00 0.00 C ATOM 339 CG GLU A 24 -0.521 4.092 9.643 1.00 0.00 C ATOM 340 CD GLU A 24 -0.167 5.414 10.295 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.248 6.342 9.569 1.00 0.00 O ATOM 342 OE2 GLU A 24 -0.304 5.523 11.532 1.00 0.00 O ATOM 0 H GLU A 24 -1.461 1.981 9.249 1.00 0.00 H new ATOM 0 HA GLU A 24 0.692 2.469 7.443 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.909 2.716 10.439 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.546 3.774 9.196 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.964 4.281 8.665 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.278 3.587 10.243 1.00 0.00 H new ATOM 349 N ARG A 25 0.911 -0.118 9.378 1.00 0.00 N ATOM 350 CA ARG A 25 1.725 -1.286 9.698 1.00 0.00 C ATOM 351 C ARG A 25 2.317 -1.903 8.437 1.00 0.00 C ATOM 352 O ARG A 25 3.511 -2.197 8.378 1.00 0.00 O ATOM 353 CB ARG A 25 0.892 -2.326 10.448 1.00 0.00 C ATOM 354 CG ARG A 25 1.684 -3.556 10.861 1.00 0.00 C ATOM 355 CD ARG A 25 0.939 -4.372 11.906 1.00 0.00 C ATOM 356 NE ARG A 25 1.720 -5.520 12.362 1.00 0.00 N ATOM 357 CZ ARG A 25 2.748 -5.431 13.202 1.00 0.00 C ATOM 358 NH1 ARG A 25 3.124 -4.251 13.679 1.00 0.00 N ATOM 359 NH2 ARG A 25 3.404 -6.525 13.566 1.00 0.00 N ATOM 0 H ARG A 25 -0.050 -0.166 9.716 1.00 0.00 H new ATOM 0 HA ARG A 25 2.545 -0.959 10.337 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.464 -1.864 11.338 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.059 -2.635 9.817 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.880 -4.175 9.986 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.652 -3.251 11.258 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.697 -3.736 12.758 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.006 -4.719 11.489 1.00 0.00 H new ATOM 0 HE ARG A 25 1.462 -6.444 12.016 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.624 -3.406 13.402 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.913 -4.189 14.323 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.120 -7.435 13.202 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.192 -6.457 14.210 1.00 0.00 H new ATOM 373 N CYS A 26 1.476 -2.092 7.428 1.00 0.00 N ATOM 374 CA CYS A 26 1.924 -2.669 6.164 1.00 0.00 C ATOM 375 C CYS A 26 2.810 -1.683 5.417 1.00 0.00 C ATOM 376 O CYS A 26 3.827 -2.063 4.836 1.00 0.00 O ATOM 377 CB CYS A 26 0.743 -3.090 5.275 1.00 0.00 C ATOM 378 SG CYS A 26 -0.879 -3.134 6.109 1.00 0.00 S ATOM 0 H CYS A 26 0.484 -1.856 7.458 1.00 0.00 H new ATOM 0 HA CYS A 26 2.498 -3.565 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.681 -2.403 4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.951 -4.079 4.867 1.00 0.00 H new ATOM 383 N ALA A 27 2.420 -0.411 5.440 1.00 0.00 N ATOM 384 CA ALA A 27 3.187 0.629 4.769 1.00 0.00 C ATOM 385 C ALA A 27 4.632 0.620 5.250 1.00 0.00 C ATOM 386 O ALA A 27 5.562 0.643 4.448 1.00 0.00 O ATOM 387 CB ALA A 27 2.549 1.992 4.999 1.00 0.00 C ATOM 0 H ALA A 27 1.580 -0.079 5.915 1.00 0.00 H new ATOM 0 HA ALA A 27 3.184 0.427 3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.135 2.758 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.533 1.990 4.604 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.522 2.205 6.068 1.00 0.00 H new ATOM 393 N SER A 28 4.813 0.566 6.565 1.00 0.00 N ATOM 394 CA SER A 28 6.146 0.525 7.143 1.00 0.00 C ATOM 395 C SER A 28 6.802 -0.823 6.856 1.00 0.00 C ATOM 396 O SER A 28 8.027 -0.940 6.822 1.00 0.00 O ATOM 397 CB SER A 28 6.082 0.768 8.652 1.00 0.00 C ATOM 398 OG SER A 28 5.213 -0.158 9.282 1.00 0.00 O ATOM 0 H SER A 28 4.054 0.550 7.247 1.00 0.00 H new ATOM 0 HA SER A 28 6.746 1.314 6.689 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.081 0.683 9.080 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.738 1.784 8.846 1.00 0.00 H new ATOM 0 HG SER A 28 4.796 -0.729 8.603 1.00 0.00 H new ATOM 404 N LEU A 29 5.965 -1.839 6.652 1.00 0.00 N ATOM 405 CA LEU A 29 6.436 -3.189 6.368 1.00 0.00 C ATOM 406 C LEU A 29 7.062 -3.281 4.981 1.00 0.00 C ATOM 407 O LEU A 29 8.235 -3.631 4.839 1.00 0.00 O ATOM 408 CB LEU A 29 5.272 -4.178 6.473 1.00 0.00 C ATOM 409 CG LEU A 29 5.617 -5.535 7.090 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.495 -6.343 6.147 1.00 0.00 C ATOM 411 CD2 LEU A 29 6.301 -5.350 8.436 1.00 0.00 C ATOM 0 H LEU A 29 4.949 -1.749 6.679 1.00 0.00 H new ATOM 0 HA LEU A 29 7.201 -3.439 7.103 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.480 -3.719 7.065 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.868 -4.344 5.475 1.00 0.00 H new ATOM 0 HG LEU A 29 4.691 -6.087 7.250 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.730 -7.305 6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.966 -6.506 5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.419 -5.798 5.953 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.539 -6.325 8.860 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.219 -4.779 8.302 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.635 -4.813 9.112 1.00 0.00 H new ATOM 423 N SER A 30 6.270 -2.977 3.957 1.00 0.00 N ATOM 424 CA SER A 30 6.745 -3.040 2.579 1.00 0.00 C ATOM 425 C SER A 30 7.336 -1.708 2.130 1.00 0.00 C ATOM 426 O SER A 30 8.194 -1.665 1.248 1.00 0.00 O ATOM 427 CB SER A 30 5.605 -3.453 1.645 1.00 0.00 C ATOM 428 OG SER A 30 5.931 -4.640 0.942 1.00 0.00 O ATOM 0 H SER A 30 5.298 -2.685 4.055 1.00 0.00 H new ATOM 0 HA SER A 30 7.536 -3.789 2.533 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.694 -3.607 2.223 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.401 -2.650 0.936 1.00 0.00 H new ATOM 0 HG SER A 30 6.370 -4.409 0.097 1.00 0.00 H new ATOM 434 N GLY A 31 6.870 -0.622 2.735 1.00 0.00 N ATOM 435 CA GLY A 31 7.362 0.694 2.378 1.00 0.00 C ATOM 436 C GLY A 31 6.545 1.332 1.273 1.00 0.00 C ATOM 437 O GLY A 31 7.075 2.079 0.450 1.00 0.00 O ATOM 0 H GLY A 31 6.160 -0.630 3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.344 1.337 3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.402 0.617 2.060 1.00 0.00 H new ATOM 441 N CYS A 32 5.251 1.033 1.254 1.00 0.00 N ATOM 442 CA CYS A 32 4.353 1.572 0.244 1.00 0.00 C ATOM 443 C CYS A 32 3.996 3.023 0.543 1.00 0.00 C ATOM 444 O CYS A 32 4.468 3.603 1.521 1.00 0.00 O ATOM 445 CB CYS A 32 3.079 0.732 0.178 1.00 0.00 C ATOM 446 SG CYS A 32 3.279 -0.857 -0.686 1.00 0.00 S ATOM 0 H CYS A 32 4.800 0.417 1.931 1.00 0.00 H new ATOM 0 HA CYS A 32 4.865 1.536 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.731 0.540 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.302 1.310 -0.322 1.00 0.00 H new ATOM 451 N LYS A 33 3.153 3.601 -0.305 1.00 0.00 N ATOM 452 CA LYS A 33 2.719 4.981 -0.138 1.00 0.00 C ATOM 453 C LYS A 33 1.220 5.040 0.137 1.00 0.00 C ATOM 454 O LYS A 33 0.416 4.516 -0.634 1.00 0.00 O ATOM 455 CB LYS A 33 3.059 5.800 -1.387 1.00 0.00 C ATOM 456 CG LYS A 33 4.051 6.921 -1.127 1.00 0.00 C ATOM 457 CD LYS A 33 3.477 7.963 -0.181 1.00 0.00 C ATOM 458 CE LYS A 33 3.935 7.732 1.249 1.00 0.00 C ATOM 459 NZ LYS A 33 4.315 9.003 1.924 1.00 0.00 N ATOM 0 H LYS A 33 2.755 3.132 -1.119 1.00 0.00 H new ATOM 0 HA LYS A 33 3.246 5.407 0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.467 5.134 -2.148 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.141 6.225 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.966 6.508 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.322 7.395 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.783 8.958 -0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.388 7.934 -0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.137 7.247 1.812 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.786 7.051 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.621 8.801 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.094 9.454 1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.496 9.643 1.945 1.00 0.00 H new ATOM 473 N ILE A 34 0.852 5.674 1.244 1.00 0.00 N ATOM 474 CA ILE A 34 -0.547 5.794 1.623 1.00 0.00 C ATOM 475 C ILE A 34 -1.155 7.091 1.097 1.00 0.00 C ATOM 476 O ILE A 34 -0.700 8.184 1.433 1.00 0.00 O ATOM 477 CB ILE A 34 -0.719 5.726 3.156 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.191 5.523 3.516 1.00 0.00 C ATOM 479 CG2 ILE A 34 -0.171 6.982 3.821 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.610 4.069 3.526 1.00 0.00 C ATOM 0 H ILE A 34 1.505 6.112 1.894 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.073 4.952 1.172 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.150 4.874 3.527 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.380 5.955 4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.811 6.068 2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.304 6.910 4.900 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.890 7.082 3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.706 7.855 3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.665 3.996 3.789 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.452 3.638 2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.015 3.524 4.259 1.00 0.00 H new ATOM 492 N ILE A 35 -2.186 6.962 0.266 1.00 0.00 N ATOM 493 CA ILE A 35 -2.854 8.124 -0.307 1.00 0.00 C ATOM 494 C ILE A 35 -4.358 8.074 -0.057 1.00 0.00 C ATOM 495 O ILE A 35 -4.956 9.058 0.378 1.00 0.00 O ATOM 496 CB ILE A 35 -2.603 8.228 -1.824 1.00 0.00 C ATOM 497 CG1 ILE A 35 -1.111 8.090 -2.132 1.00 0.00 C ATOM 498 CG2 ILE A 35 -3.142 9.545 -2.361 1.00 0.00 C ATOM 499 CD1 ILE A 35 -0.815 7.125 -3.258 1.00 0.00 C ATOM 0 H ILE A 35 -2.576 6.065 -0.024 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.434 9.001 0.185 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.130 7.413 -2.319 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.709 9.070 -2.389 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.592 7.758 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.957 9.604 -3.434 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.214 9.603 -2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.641 10.374 -1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.261 7.077 -3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.187 6.135 -2.996 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.306 7.467 -4.169 1.00 0.00 H new ATOM 511 N SER A 36 -4.963 6.924 -0.343 1.00 0.00 N ATOM 512 CA SER A 36 -6.401 6.740 -0.156 1.00 0.00 C ATOM 513 C SER A 36 -7.191 7.442 -1.259 1.00 0.00 C ATOM 514 O SER A 36 -8.395 7.662 -1.129 1.00 0.00 O ATOM 515 CB SER A 36 -6.840 7.257 1.219 1.00 0.00 C ATOM 516 OG SER A 36 -7.257 8.612 1.153 1.00 0.00 O ATOM 0 H SER A 36 -4.479 6.103 -0.706 1.00 0.00 H new ATOM 0 HA SER A 36 -6.610 5.672 -0.210 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.656 6.641 1.597 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.015 7.162 1.925 1.00 0.00 H new ATOM 0 HG SER A 36 -6.476 9.188 1.016 1.00 0.00 H new ATOM 522 N ALA A 37 -6.507 7.785 -2.348 1.00 0.00 N ATOM 523 CA ALA A 37 -7.145 8.453 -3.475 1.00 0.00 C ATOM 524 C ALA A 37 -6.887 7.698 -4.776 1.00 0.00 C ATOM 525 O ALA A 37 -7.109 8.227 -5.865 1.00 0.00 O ATOM 526 CB ALA A 37 -6.647 9.887 -3.589 1.00 0.00 C ATOM 0 H ALA A 37 -5.510 7.610 -2.472 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.220 8.466 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.132 10.374 -4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.885 10.429 -2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.568 9.886 -3.740 1.00 0.00 H new ATOM 532 N SER A 38 -6.419 6.457 -4.656 1.00 0.00 N ATOM 533 CA SER A 38 -6.130 5.623 -5.820 1.00 0.00 C ATOM 534 C SER A 38 -4.918 6.148 -6.586 1.00 0.00 C ATOM 535 O SER A 38 -3.895 5.471 -6.682 1.00 0.00 O ATOM 536 CB SER A 38 -7.349 5.551 -6.746 1.00 0.00 C ATOM 537 OG SER A 38 -7.948 4.268 -6.702 1.00 0.00 O ATOM 0 H SER A 38 -6.231 6.006 -3.761 1.00 0.00 H new ATOM 0 HA SER A 38 -5.899 4.619 -5.463 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.078 6.306 -6.452 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.047 5.780 -7.768 1.00 0.00 H new ATOM 0 HG SER A 38 -8.724 4.249 -7.300 1.00 0.00 H new ATOM 543 N THR A 39 -5.041 7.356 -7.131 1.00 0.00 N ATOM 544 CA THR A 39 -3.953 7.967 -7.891 1.00 0.00 C ATOM 545 C THR A 39 -2.650 7.949 -7.097 1.00 0.00 C ATOM 546 O THR A 39 -2.626 8.291 -5.915 1.00 0.00 O ATOM 547 CB THR A 39 -4.313 9.405 -8.268 1.00 0.00 C ATOM 548 OG1 THR A 39 -3.169 10.105 -8.726 1.00 0.00 O ATOM 549 CG2 THR A 39 -4.908 10.195 -7.123 1.00 0.00 C ATOM 0 H THR A 39 -5.881 7.930 -7.061 1.00 0.00 H new ATOM 0 HA THR A 39 -3.809 7.383 -8.800 1.00 0.00 H new ATOM 0 HB THR A 39 -5.063 9.317 -9.054 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.420 11.022 -8.964 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.140 11.205 -7.460 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.821 9.708 -6.781 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.192 10.241 -6.302 1.00 0.00 H new ATOM 557 N CYS A 40 -1.568 7.544 -7.756 1.00 0.00 N ATOM 558 CA CYS A 40 -0.262 7.479 -7.111 1.00 0.00 C ATOM 559 C CYS A 40 0.525 8.770 -7.341 1.00 0.00 C ATOM 560 O CYS A 40 0.629 9.249 -8.470 1.00 0.00 O ATOM 561 CB CYS A 40 0.522 6.275 -7.638 1.00 0.00 C ATOM 562 SG CYS A 40 -0.041 4.679 -6.963 1.00 0.00 S ATOM 0 H CYS A 40 -1.570 7.257 -8.735 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.412 7.362 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.441 6.248 -8.725 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.577 6.408 -7.400 1.00 0.00 H new ATOM 567 N PRO A 41 1.084 9.358 -6.266 1.00 0.00 N ATOM 568 CA PRO A 41 1.856 10.604 -6.356 1.00 0.00 C ATOM 569 C PRO A 41 3.067 10.485 -7.278 1.00 0.00 C ATOM 570 O PRO A 41 3.065 11.017 -8.387 1.00 0.00 O ATOM 571 CB PRO A 41 2.305 10.865 -4.911 1.00 0.00 C ATOM 572 CG PRO A 41 2.148 9.559 -4.208 1.00 0.00 C ATOM 573 CD PRO A 41 1.004 8.863 -4.882 1.00 0.00 C ATOM 0 HA PRO A 41 1.259 11.411 -6.781 1.00 0.00 H new ATOM 0 HB2 PRO A 41 3.339 11.208 -4.876 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.696 11.639 -4.444 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.060 8.967 -4.277 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.944 9.708 -3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.107 7.779 -4.835 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.050 9.113 -4.418 1.00 0.00 H new ATOM 581 N SER A 42 4.101 9.790 -6.811 1.00 0.00 N ATOM 582 CA SER A 42 5.322 9.610 -7.593 1.00 0.00 C ATOM 583 C SER A 42 5.003 9.180 -9.024 1.00 0.00 C ATOM 584 O SER A 42 4.971 10.007 -9.936 1.00 0.00 O ATOM 585 CB SER A 42 6.234 8.579 -6.923 1.00 0.00 C ATOM 586 OG SER A 42 7.127 9.199 -6.015 1.00 0.00 O ATOM 0 H SER A 42 4.118 9.342 -5.895 1.00 0.00 H new ATOM 0 HA SER A 42 5.839 10.569 -7.635 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.628 7.842 -6.396 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.800 8.041 -7.684 1.00 0.00 H new ATOM 0 HG SER A 42 7.697 8.518 -5.600 1.00 0.00 H new ATOM 592 N ASP A 43 4.768 7.884 -9.216 1.00 0.00 N ATOM 593 CA ASP A 43 4.452 7.353 -10.538 1.00 0.00 C ATOM 594 C ASP A 43 4.302 5.836 -10.494 1.00 0.00 C ATOM 595 O ASP A 43 4.718 5.136 -11.418 1.00 0.00 O ATOM 596 CB ASP A 43 5.541 7.740 -11.542 1.00 0.00 C ATOM 597 CG ASP A 43 6.936 7.463 -11.018 1.00 0.00 C ATOM 598 OD1 ASP A 43 7.238 6.287 -10.726 1.00 0.00 O ATOM 599 OD2 ASP A 43 7.727 8.424 -10.900 1.00 0.00 O ATOM 0 H ASP A 43 4.791 7.184 -8.474 1.00 0.00 H new ATOM 0 HA ASP A 43 3.504 7.785 -10.857 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.388 7.189 -12.470 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.450 8.799 -11.782 1.00 0.00 H new ATOM 604 N TYR A 44 3.704 5.333 -9.420 1.00 0.00 N ATOM 605 CA TYR A 44 3.501 3.898 -9.267 1.00 0.00 C ATOM 606 C TYR A 44 2.241 3.448 -10.002 1.00 0.00 C ATOM 607 O TYR A 44 1.430 4.275 -10.422 1.00 0.00 O ATOM 608 CB TYR A 44 3.415 3.522 -7.786 1.00 0.00 C ATOM 609 CG TYR A 44 4.549 4.069 -6.941 1.00 0.00 C ATOM 610 CD1 TYR A 44 5.697 4.596 -7.525 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.469 4.057 -5.553 1.00 0.00 C ATOM 612 CE1 TYR A 44 6.729 5.093 -6.751 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.497 4.553 -4.773 1.00 0.00 C ATOM 614 CZ TYR A 44 6.624 5.069 -5.377 1.00 0.00 C ATOM 615 OH TYR A 44 7.649 5.563 -4.603 1.00 0.00 O ATOM 0 H TYR A 44 3.353 5.896 -8.645 1.00 0.00 H new ATOM 0 HA TYR A 44 4.357 3.386 -9.707 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.469 3.885 -7.384 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.402 2.436 -7.698 1.00 0.00 H new ATOM 0 HD1 TYR A 44 5.783 4.617 -8.601 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.588 3.653 -5.076 1.00 0.00 H new ATOM 0 HE1 TYR A 44 7.613 5.498 -7.221 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.418 4.536 -3.696 1.00 0.00 H new ATOM 0 HH TYR A 44 7.416 5.473 -3.655 1.00 0.00 H new ATOM 625 N PRO A 45 2.068 2.128 -10.186 1.00 0.00 N ATOM 626 CA PRO A 45 0.919 1.567 -10.893 1.00 0.00 C ATOM 627 C PRO A 45 -0.351 1.526 -10.051 1.00 0.00 C ATOM 628 O PRO A 45 -1.430 1.883 -10.527 1.00 0.00 O ATOM 629 CB PRO A 45 1.367 0.138 -11.251 1.00 0.00 C ATOM 630 CG PRO A 45 2.790 0.022 -10.797 1.00 0.00 C ATOM 631 CD PRO A 45 2.988 1.077 -9.748 1.00 0.00 C ATOM 0 HA PRO A 45 0.657 2.180 -11.756 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.739 -0.603 -10.756 1.00 0.00 H new ATOM 0 HB3 PRO A 45 1.285 -0.039 -12.323 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.989 -0.970 -10.392 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.477 0.169 -11.631 1.00 0.00 H new ATOM 0 HD2 PRO A 45 2.742 0.711 -8.751 1.00 0.00 H new ATOM 0 HD3 PRO A 45 4.019 1.428 -9.713 1.00 0.00 H new ATOM 639 N LYS A 46 -0.227 1.081 -8.809 1.00 0.00 N ATOM 640 CA LYS A 46 -1.378 0.987 -7.920 1.00 0.00 C ATOM 641 C LYS A 46 -1.133 1.749 -6.627 1.00 0.00 C ATOM 642 O LYS A 46 0.044 1.878 -6.235 1.00 0.00 O ATOM 643 CB LYS A 46 -1.694 -0.476 -7.615 1.00 0.00 C ATOM 644 CG LYS A 46 -2.794 -1.057 -8.489 1.00 0.00 C ATOM 645 CD LYS A 46 -4.069 -0.235 -8.399 1.00 0.00 C ATOM 646 CE LYS A 46 -5.292 -1.062 -8.766 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.478 -0.207 -9.045 1.00 0.00 N ATOM 648 OXT LYS A 46 -2.120 2.214 -6.018 1.00 0.00 O ATOM 0 H LYS A 46 0.655 0.780 -8.394 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.232 1.437 -8.425 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.788 -1.069 -7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.988 -0.565 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.456 -1.094 -9.525 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.999 -2.083 -8.184 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.182 0.154 -7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.997 0.625 -9.065 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.069 -1.670 -9.643 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.523 -1.749 -7.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.346 -0.736 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.435 0.649 -8.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.482 0.064 -10.049 1.00 0.00 H new TER 662 LYS A 46