USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 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 17 TYR OH : rot -49:sc= 1.89 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc=0.000712 USER MOD Single : A 1 ASN : amide:sc= 0.0781 K(o=0.078,f=-5.2!) USER MOD Single : A 1 ASN N :NH3+ -177:sc= 0.384 (180deg=0.356) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.91 K(o=-1.9,f=-9.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0912 F(o=-0.69,f=-0.091) USER MOD Single : A 16 TYR OH : rot 165:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0988 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 130:sc= 0.0454 USER MOD Single : A 32 ASN : amide:sc=-0.00773 K(o=-0.0077,f=-1) USER MOD Single : A 33 ASN : amide:sc= -0.325 X(o=-0.32,f=-0.0058) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= -0.0688 K(o=-0.069,f=-2.6!) USER MOD Single : A 48 SER OG : rot 106:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -0.095 0.592 -0.869 1.00 0.00 N ATOM 2 CA ASN A 1 1.109 -0.151 -0.515 1.00 0.00 C ATOM 3 C ASN A 1 1.004 -1.604 -0.968 1.00 0.00 C ATOM 4 O ASN A 1 1.272 -2.526 -0.197 1.00 0.00 O ATOM 5 CB ASN A 1 1.344 -0.092 0.996 1.00 0.00 C ATOM 6 CG ASN A 1 0.201 -0.703 1.783 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.834 -1.060 1.220 1.00 0.00 O ATOM 8 ND2 ASN A 1 0.384 -0.827 3.093 1.00 0.00 N ATOM 0 H1 ASN A 1 0.020 1.589 -0.597 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.253 0.529 -1.895 1.00 0.00 H new ATOM 0 H3 ASN A 1 -0.912 0.188 -0.368 1.00 0.00 H new ATOM 0 HA ASN A 1 1.954 0.310 -1.026 1.00 0.00 H new ATOM 0 HB2 ASN A 1 2.269 -0.616 1.238 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.477 0.946 1.300 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -0.350 -1.232 3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 1 1.258 -0.518 3.517 1.00 0.00 H new ATOM 15 N ARG A 2 0.615 -1.800 -2.224 1.00 0.00 N ATOM 16 CA ARG A 2 0.474 -3.140 -2.780 1.00 0.00 C ATOM 17 C ARG A 2 1.220 -3.259 -4.105 1.00 0.00 C ATOM 18 O ARG A 2 1.150 -2.367 -4.952 1.00 0.00 O ATOM 19 CB ARG A 2 -1.004 -3.480 -2.981 1.00 0.00 C ATOM 20 CG ARG A 2 -1.863 -3.210 -1.757 1.00 0.00 C ATOM 21 CD ARG A 2 -3.223 -3.881 -1.872 1.00 0.00 C ATOM 22 NE ARG A 2 -4.083 -3.211 -2.844 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.247 -3.700 -3.255 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.689 -4.857 -2.780 1.00 0.00 N ATOM 25 NH2 ARG A 2 -5.974 -3.032 -4.142 1.00 0.00 N ATOM 0 H ARG A 2 0.392 -1.047 -2.875 1.00 0.00 H new ATOM 0 HA ARG A 2 0.908 -3.847 -2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.390 -2.902 -3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.092 -4.532 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.352 -3.572 -0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.996 -2.135 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.090 -4.923 -2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.710 -3.882 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.772 -2.319 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.134 -5.373 -2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.584 -5.230 -3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.639 -2.141 -4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.868 -3.409 -4.457 1.00 0.00 H new ATOM 39 N LEU A 3 1.934 -4.366 -4.279 1.00 0.00 N ATOM 40 CA LEU A 3 2.694 -4.602 -5.502 1.00 0.00 C ATOM 41 C LEU A 3 2.045 -5.697 -6.343 1.00 0.00 C ATOM 42 O LEU A 3 1.610 -6.723 -5.818 1.00 0.00 O ATOM 43 CB LEU A 3 4.135 -4.990 -5.164 1.00 0.00 C ATOM 44 CG LEU A 3 5.206 -4.513 -6.145 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.596 -4.801 -5.600 1.00 0.00 C ATOM 46 CD2 LEU A 3 5.016 -5.173 -7.503 1.00 0.00 C ATOM 0 H LEU A 3 2.003 -5.114 -3.589 1.00 0.00 H new ATOM 0 HA LEU A 3 2.699 -3.679 -6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.374 -4.596 -4.176 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.191 -6.076 -5.096 1.00 0.00 H new ATOM 0 HG LEU A 3 5.104 -3.435 -6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.345 -4.454 -6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.730 -4.281 -4.651 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.711 -5.874 -5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.787 -4.822 -8.189 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.091 -6.255 -7.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.034 -4.915 -7.899 1.00 0.00 H new ATOM 58 N CYS A 4 1.985 -5.473 -7.651 1.00 0.00 N ATOM 59 CA CYS A 4 1.392 -6.441 -8.567 1.00 0.00 C ATOM 60 C CYS A 4 2.451 -7.038 -9.489 1.00 0.00 C ATOM 61 O CYS A 4 2.924 -6.381 -10.417 1.00 0.00 O ATOM 62 CB CYS A 4 0.291 -5.779 -9.398 1.00 0.00 C ATOM 63 SG CYS A 4 -1.062 -6.904 -9.870 1.00 0.00 S ATOM 0 H CYS A 4 2.340 -4.629 -8.101 1.00 0.00 H new ATOM 0 HA CYS A 4 0.957 -7.246 -7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.125 -4.945 -8.832 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.734 -5.361 -10.302 1.00 0.00 H new ATOM 68 N THR A 5 2.819 -8.288 -9.227 1.00 0.00 N ATOM 69 CA THR A 5 3.822 -8.974 -10.031 1.00 0.00 C ATOM 70 C THR A 5 3.861 -10.463 -9.709 1.00 0.00 C ATOM 71 O THR A 5 3.545 -10.875 -8.594 1.00 0.00 O ATOM 72 CB THR A 5 5.225 -8.376 -9.810 1.00 0.00 C ATOM 73 OG1 THR A 5 6.143 -8.914 -10.768 1.00 0.00 O ATOM 74 CG2 THR A 5 5.722 -8.669 -8.403 1.00 0.00 C ATOM 0 H THR A 5 2.437 -8.846 -8.464 1.00 0.00 H new ATOM 0 HA THR A 5 3.537 -8.838 -11.074 1.00 0.00 H new ATOM 0 HB THR A 5 5.160 -7.295 -9.937 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.032 -8.528 -10.622 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.714 -8.237 -8.270 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.036 -8.233 -7.677 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.772 -9.747 -8.252 1.00 0.00 H new ATOM 82 N ASN A 6 4.252 -11.267 -10.693 1.00 0.00 N ATOM 83 CA ASN A 6 4.332 -12.712 -10.514 1.00 0.00 C ATOM 84 C ASN A 6 5.782 -13.185 -10.549 1.00 0.00 C ATOM 85 O ASN A 6 6.595 -12.672 -11.319 1.00 0.00 O ATOM 86 CB ASN A 6 3.523 -13.427 -11.598 1.00 0.00 C ATOM 87 CG ASN A 6 3.112 -14.827 -11.184 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.747 -15.446 -10.330 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.044 -15.333 -11.790 1.00 0.00 N ATOM 0 H ASN A 6 4.518 -10.942 -11.622 1.00 0.00 H new ATOM 0 HA ASN A 6 3.913 -12.956 -9.538 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.632 -12.843 -11.827 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.114 -13.480 -12.513 1.00 0.00 H new ATOM 0 HD21 ASN A 6 1.720 -16.271 -11.553 1.00 0.00 H new ATOM 0 HD22 ASN A 6 1.548 -14.784 -12.492 1.00 0.00 H new ATOM 96 N CYS A 7 6.099 -14.167 -9.712 1.00 0.00 N ATOM 97 CA CYS A 7 7.450 -14.711 -9.647 1.00 0.00 C ATOM 98 C CYS A 7 7.854 -15.325 -10.984 1.00 0.00 C ATOM 99 O CYS A 7 9.014 -15.247 -11.390 1.00 0.00 O ATOM 100 CB CYS A 7 7.546 -15.763 -8.540 1.00 0.00 C ATOM 101 SG CYS A 7 9.116 -16.686 -8.527 1.00 0.00 S ATOM 0 H CYS A 7 5.438 -14.603 -9.069 1.00 0.00 H new ATOM 0 HA CYS A 7 8.134 -13.893 -9.422 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.417 -15.273 -7.575 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.723 -16.469 -8.651 1.00 0.00 H new ATOM 106 N CYS A 8 6.890 -15.935 -11.665 1.00 0.00 N ATOM 107 CA CYS A 8 7.144 -16.563 -12.956 1.00 0.00 C ATOM 108 C CYS A 8 7.441 -15.512 -14.022 1.00 0.00 C ATOM 109 O CYS A 8 8.463 -15.578 -14.705 1.00 0.00 O ATOM 110 CB CYS A 8 5.943 -17.410 -13.379 1.00 0.00 C ATOM 111 SG CYS A 8 6.351 -18.749 -14.545 1.00 0.00 S ATOM 0 H CYS A 8 5.925 -16.008 -11.344 1.00 0.00 H new ATOM 0 HA CYS A 8 8.017 -17.208 -12.854 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.487 -17.844 -12.489 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.196 -16.760 -13.835 1.00 0.00 H new ATOM 116 N ALA A 9 6.541 -14.545 -14.159 1.00 0.00 N ATOM 117 CA ALA A 9 6.707 -13.479 -15.140 1.00 0.00 C ATOM 118 C ALA A 9 7.350 -12.248 -14.510 1.00 0.00 C ATOM 119 O ALA A 9 7.068 -11.118 -14.905 1.00 0.00 O ATOM 120 CB ALA A 9 5.365 -13.118 -15.759 1.00 0.00 C ATOM 0 H ALA A 9 5.689 -14.477 -13.603 1.00 0.00 H new ATOM 0 HA ALA A 9 7.371 -13.841 -15.925 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.504 -12.321 -16.489 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.945 -13.994 -16.253 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.683 -12.780 -14.978 1.00 0.00 H new ATOM 126 N GLY A 10 8.215 -12.476 -13.526 1.00 0.00 N ATOM 127 CA GLY A 10 8.884 -11.376 -12.857 1.00 0.00 C ATOM 128 C GLY A 10 10.171 -10.973 -13.548 1.00 0.00 C ATOM 129 O GLY A 10 10.210 -10.835 -14.771 1.00 0.00 O ATOM 0 H GLY A 10 8.464 -13.403 -13.181 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.213 -10.518 -12.816 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.102 -11.660 -11.827 1.00 0.00 H new ATOM 133 N ARG A 11 11.227 -10.781 -12.764 1.00 0.00 N ATOM 134 CA ARG A 11 12.521 -10.389 -13.309 1.00 0.00 C ATOM 135 C ARG A 11 13.643 -11.226 -12.702 1.00 0.00 C ATOM 136 O ARG A 11 13.794 -11.291 -11.482 1.00 0.00 O ATOM 137 CB ARG A 11 12.780 -8.904 -13.046 1.00 0.00 C ATOM 138 CG ARG A 11 11.751 -7.985 -13.684 1.00 0.00 C ATOM 139 CD ARG A 11 12.229 -7.464 -15.031 1.00 0.00 C ATOM 140 NE ARG A 11 11.120 -7.025 -15.873 1.00 0.00 N ATOM 141 CZ ARG A 11 11.278 -6.321 -16.988 1.00 0.00 C ATOM 142 NH1 ARG A 11 12.493 -5.979 -17.394 1.00 0.00 N ATOM 143 NH2 ARG A 11 10.219 -5.959 -17.701 1.00 0.00 N ATOM 0 H ARG A 11 11.212 -10.891 -11.750 1.00 0.00 H new ATOM 0 HA ARG A 11 12.502 -10.563 -14.385 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.792 -8.731 -11.970 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.770 -8.644 -13.422 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.812 -8.523 -13.813 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.549 -7.146 -13.019 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.917 -6.633 -14.875 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.787 -8.247 -15.545 1.00 0.00 H new ATOM 0 HE ARG A 11 10.172 -7.273 -15.589 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.310 -6.257 -16.850 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.611 -5.438 -18.251 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.283 -6.221 -17.393 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.341 -5.418 -18.557 1.00 0.00 H new ATOM 157 N LYS A 12 14.427 -11.867 -13.562 1.00 0.00 N ATOM 158 CA LYS A 12 15.536 -12.700 -13.112 1.00 0.00 C ATOM 159 C LYS A 12 16.437 -11.934 -12.148 1.00 0.00 C ATOM 160 O LYS A 12 17.108 -10.980 -12.537 1.00 0.00 O ATOM 161 CB LYS A 12 16.353 -13.189 -14.311 1.00 0.00 C ATOM 162 CG LYS A 12 17.437 -14.187 -13.943 1.00 0.00 C ATOM 163 CD LYS A 12 18.104 -14.767 -15.178 1.00 0.00 C ATOM 164 CE LYS A 12 19.060 -13.769 -15.816 1.00 0.00 C ATOM 165 NZ LYS A 12 20.111 -14.446 -16.623 1.00 0.00 N ATOM 0 H LYS A 12 14.315 -11.826 -14.575 1.00 0.00 H new ATOM 0 HA LYS A 12 15.121 -13.560 -12.587 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.680 -13.647 -15.036 1.00 0.00 H new ATOM 0 HB3 LYS A 12 16.813 -12.331 -14.801 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.186 -13.699 -13.320 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.005 -14.993 -13.350 1.00 0.00 H new ATOM 0 HD2 LYS A 12 18.648 -15.672 -14.908 1.00 0.00 H new ATOM 0 HD3 LYS A 12 17.342 -15.057 -15.902 1.00 0.00 H new ATOM 0 HE2 LYS A 12 18.499 -13.084 -16.452 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.531 -13.168 -15.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 20.742 -13.732 -17.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 20.663 -15.081 -16.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 19.664 -14.999 -17.382 1.00 0.00 H new ATOM 179 N GLY A 13 16.446 -12.361 -10.889 1.00 0.00 N ATOM 180 CA GLY A 13 17.269 -11.704 -9.890 1.00 0.00 C ATOM 181 C GLY A 13 16.445 -10.985 -8.841 1.00 0.00 C ATOM 182 O GLY A 13 16.855 -9.946 -8.323 1.00 0.00 O ATOM 0 H GLY A 13 15.899 -13.149 -10.543 1.00 0.00 H new ATOM 0 HA2 GLY A 13 17.905 -12.444 -9.404 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.930 -10.990 -10.381 1.00 0.00 H new ATOM 186 N CYS A 14 15.277 -11.537 -8.528 1.00 0.00 N ATOM 187 CA CYS A 14 14.391 -10.941 -7.536 1.00 0.00 C ATOM 188 C CYS A 14 13.509 -12.003 -6.886 1.00 0.00 C ATOM 189 O CYS A 14 12.967 -12.875 -7.564 1.00 0.00 O ATOM 190 CB CYS A 14 13.518 -9.864 -8.183 1.00 0.00 C ATOM 191 SG CYS A 14 14.287 -8.213 -8.232 1.00 0.00 S ATOM 0 H CYS A 14 14.923 -12.396 -8.948 1.00 0.00 H new ATOM 0 HA CYS A 14 15.008 -10.483 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.276 -10.171 -9.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.577 -9.798 -7.637 1.00 0.00 H new ATOM 196 N ASN A 15 13.370 -11.923 -5.566 1.00 0.00 N ATOM 197 CA ASN A 15 12.554 -12.878 -4.824 1.00 0.00 C ATOM 198 C ASN A 15 11.136 -12.349 -4.635 1.00 0.00 C ATOM 199 O ASN A 15 10.929 -11.150 -4.448 1.00 0.00 O ATOM 200 CB ASN A 15 13.187 -13.171 -3.463 1.00 0.00 C ATOM 201 CG ASN A 15 12.265 -13.960 -2.554 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.741 -15.070 -3.062 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 12.026 -13.576 -1.409 1.00 0.00 N flip ATOM 0 H ASN A 15 13.812 -11.207 -4.989 1.00 0.00 H new ATOM 0 HA ASN A 15 12.504 -13.802 -5.400 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.113 -13.728 -3.608 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.453 -12.231 -2.979 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.451 -12.717 -1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.403 -14.117 -0.809 1.00 0.00 H new ATOM 210 N TYR A 16 10.163 -13.252 -4.683 1.00 0.00 N ATOM 211 CA TYR A 16 8.763 -12.877 -4.519 1.00 0.00 C ATOM 212 C TYR A 16 8.063 -13.805 -3.531 1.00 0.00 C ATOM 213 O TYR A 16 8.121 -15.028 -3.661 1.00 0.00 O ATOM 214 CB TYR A 16 8.042 -12.912 -5.867 1.00 0.00 C ATOM 215 CG TYR A 16 8.639 -11.980 -6.898 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.151 -10.689 -7.061 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.690 -12.390 -7.708 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.692 -9.834 -8.001 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.238 -11.541 -8.650 1.00 0.00 C ATOM 220 CZ TYR A 16 9.736 -10.265 -8.793 1.00 0.00 C ATOM 221 OH TYR A 16 10.279 -9.417 -9.731 1.00 0.00 O ATOM 0 H TYR A 16 10.318 -14.249 -4.834 1.00 0.00 H new ATOM 0 HA TYR A 16 8.729 -11.862 -4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.063 -13.931 -6.255 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.995 -12.650 -5.716 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.334 -10.348 -6.442 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.085 -13.389 -7.600 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.300 -8.834 -8.115 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.056 -11.875 -9.271 1.00 0.00 H new ATOM 0 HH TYR A 16 11.141 -9.772 -10.033 1.00 0.00 H new ATOM 231 N TYR A 17 7.401 -13.214 -2.542 1.00 0.00 N ATOM 232 CA TYR A 17 6.690 -13.986 -1.530 1.00 0.00 C ATOM 233 C TYR A 17 5.208 -13.624 -1.510 1.00 0.00 C ATOM 234 O TYR A 17 4.820 -12.529 -1.915 1.00 0.00 O ATOM 235 CB TYR A 17 7.304 -13.744 -0.150 1.00 0.00 C ATOM 236 CG TYR A 17 6.682 -12.585 0.595 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.694 -11.303 0.060 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.083 -12.772 1.835 1.00 0.00 C ATOM 239 CE1 TYR A 17 6.127 -10.241 0.737 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.513 -11.716 2.519 1.00 0.00 C ATOM 241 CZ TYR A 17 5.538 -10.452 1.966 1.00 0.00 C ATOM 242 OH TYR A 17 4.972 -9.397 2.645 1.00 0.00 O ATOM 0 H TYR A 17 7.342 -12.203 -2.420 1.00 0.00 H new ATOM 0 HA TYR A 17 6.784 -15.042 -1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.198 -14.649 0.449 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.372 -13.560 -0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.155 -11.134 -0.902 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.063 -13.760 2.271 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.145 -9.251 0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.050 -11.879 3.481 1.00 0.00 H new ATOM 0 HH TYR A 17 5.605 -8.649 2.674 1.00 0.00 H new ATOM 252 N SER A 18 4.386 -14.554 -1.034 1.00 0.00 N ATOM 253 CA SER A 18 2.945 -14.336 -0.963 1.00 0.00 C ATOM 254 C SER A 18 2.612 -13.224 0.027 1.00 0.00 C ATOM 255 O SER A 18 3.505 -12.567 0.563 1.00 0.00 O ATOM 256 CB SER A 18 2.232 -15.627 -0.557 1.00 0.00 C ATOM 257 OG SER A 18 0.860 -15.584 -0.909 1.00 0.00 O ATOM 0 H SER A 18 4.692 -15.465 -0.692 1.00 0.00 H new ATOM 0 HA SER A 18 2.599 -14.034 -1.951 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.709 -16.478 -1.043 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.330 -15.778 0.518 1.00 0.00 H new ATOM 0 HG SER A 18 0.427 -16.421 -0.640 1.00 0.00 H new ATOM 263 N ALA A 19 1.321 -13.020 0.265 1.00 0.00 N ATOM 264 CA ALA A 19 0.869 -11.989 1.192 1.00 0.00 C ATOM 265 C ALA A 19 0.914 -12.488 2.632 1.00 0.00 C ATOM 266 O ALA A 19 1.396 -11.792 3.526 1.00 0.00 O ATOM 267 CB ALA A 19 -0.539 -11.537 0.832 1.00 0.00 C ATOM 0 H ALA A 19 0.570 -13.555 -0.171 1.00 0.00 H new ATOM 0 HA ALA A 19 1.545 -11.138 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.864 -10.767 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.544 -11.132 -0.180 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.219 -12.387 0.886 1.00 0.00 H new ATOM 273 N ASP A 20 0.408 -13.697 2.850 1.00 0.00 N ATOM 274 CA ASP A 20 0.391 -14.290 4.183 1.00 0.00 C ATOM 275 C ASP A 20 1.809 -14.479 4.712 1.00 0.00 C ATOM 276 O ASP A 20 2.020 -14.621 5.915 1.00 0.00 O ATOM 277 CB ASP A 20 -0.341 -15.633 4.158 1.00 0.00 C ATOM 278 CG ASP A 20 -0.992 -15.962 5.486 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.155 -15.556 5.694 1.00 0.00 O ATOM 280 OD2 ASP A 20 -0.340 -16.627 6.318 1.00 0.00 O ATOM 0 H ASP A 20 0.004 -14.286 2.121 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.138 -13.609 4.850 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.102 -15.614 3.378 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.363 -16.423 3.896 1.00 0.00 H new ATOM 285 N GLY A 21 2.780 -14.480 3.802 1.00 0.00 N ATOM 286 CA GLY A 21 4.165 -14.654 4.197 1.00 0.00 C ATOM 287 C GLY A 21 4.758 -15.948 3.676 1.00 0.00 C ATOM 288 O GLY A 21 5.747 -16.449 4.214 1.00 0.00 O ATOM 0 H GLY A 21 2.631 -14.363 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.753 -13.814 3.828 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.234 -14.638 5.285 1.00 0.00 H new ATOM 292 N THR A 22 4.153 -16.495 2.626 1.00 0.00 N ATOM 293 CA THR A 22 4.625 -17.741 2.035 1.00 0.00 C ATOM 294 C THR A 22 5.463 -17.475 0.789 1.00 0.00 C ATOM 295 O THR A 22 4.931 -17.137 -0.268 1.00 0.00 O ATOM 296 CB THR A 22 3.451 -18.666 1.663 1.00 0.00 C ATOM 297 OG1 THR A 22 2.699 -18.999 2.835 1.00 0.00 O ATOM 298 CG2 THR A 22 3.955 -19.939 0.999 1.00 0.00 C ATOM 0 H THR A 22 3.335 -16.094 2.167 1.00 0.00 H new ATOM 0 HA THR A 22 5.242 -18.234 2.786 1.00 0.00 H new ATOM 0 HB THR A 22 2.809 -18.137 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.954 -19.586 2.590 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.108 -20.577 0.745 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.502 -19.684 0.091 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.616 -20.469 1.684 1.00 0.00 H new ATOM 306 N PHE A 23 6.776 -17.631 0.921 1.00 0.00 N ATOM 307 CA PHE A 23 7.688 -17.407 -0.195 1.00 0.00 C ATOM 308 C PHE A 23 7.248 -18.199 -1.423 1.00 0.00 C ATOM 309 O PHE A 23 6.894 -19.373 -1.323 1.00 0.00 O ATOM 310 CB PHE A 23 9.113 -17.801 0.197 1.00 0.00 C ATOM 311 CG PHE A 23 9.262 -19.258 0.528 1.00 0.00 C ATOM 312 CD1 PHE A 23 8.919 -19.736 1.782 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.747 -20.151 -0.415 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.055 -21.077 2.091 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.885 -21.492 -0.112 1.00 0.00 C ATOM 316 CZ PHE A 23 9.539 -21.956 1.142 1.00 0.00 C ATOM 0 H PHE A 23 7.232 -17.911 1.789 1.00 0.00 H new ATOM 0 HA PHE A 23 7.667 -16.346 -0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.789 -17.552 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.422 -17.208 1.058 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.541 -19.053 2.528 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.020 -19.795 -1.397 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.783 -21.436 3.073 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.263 -22.177 -0.856 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.647 -23.004 1.380 1.00 0.00 H new ATOM 326 N ILE A 24 7.274 -17.546 -2.581 1.00 0.00 N ATOM 327 CA ILE A 24 6.879 -18.188 -3.828 1.00 0.00 C ATOM 328 C ILE A 24 8.077 -18.834 -4.517 1.00 0.00 C ATOM 329 O ILE A 24 8.134 -20.054 -4.672 1.00 0.00 O ATOM 330 CB ILE A 24 6.225 -17.185 -4.795 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.195 -16.327 -4.056 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.574 -17.918 -5.959 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.049 -17.126 -3.475 1.00 0.00 C ATOM 0 H ILE A 24 7.564 -16.573 -2.681 1.00 0.00 H new ATOM 0 HA ILE A 24 6.152 -18.958 -3.570 1.00 0.00 H new ATOM 0 HB ILE A 24 6.999 -16.529 -5.192 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.694 -15.786 -3.252 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.796 -15.581 -4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.116 -17.195 -6.634 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.330 -18.489 -6.498 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.809 -18.596 -5.580 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.358 -16.454 -2.966 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.525 -17.646 -4.277 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.437 -17.854 -2.763 1.00 0.00 H new ATOM 345 N CYS A 25 9.033 -18.008 -4.928 1.00 0.00 N ATOM 346 CA CYS A 25 10.231 -18.497 -5.599 1.00 0.00 C ATOM 347 C CYS A 25 11.165 -17.343 -5.953 1.00 0.00 C ATOM 348 O CYS A 25 10.760 -16.182 -5.955 1.00 0.00 O ATOM 349 CB CYS A 25 9.852 -19.268 -6.866 1.00 0.00 C ATOM 350 SG CYS A 25 8.558 -18.465 -7.865 1.00 0.00 S ATOM 0 H CYS A 25 9.001 -16.996 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 25 10.753 -19.167 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.743 -19.397 -7.480 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.512 -20.265 -6.584 1.00 0.00 H new ATOM 355 N GLU A 26 12.418 -17.674 -6.252 1.00 0.00 N ATOM 356 CA GLU A 26 13.410 -16.666 -6.606 1.00 0.00 C ATOM 357 C GLU A 26 14.221 -17.105 -7.822 1.00 0.00 C ATOM 358 O GLU A 26 14.156 -18.260 -8.241 1.00 0.00 O ATOM 359 CB GLU A 26 14.344 -16.400 -5.425 1.00 0.00 C ATOM 360 CG GLU A 26 14.822 -17.664 -4.730 1.00 0.00 C ATOM 361 CD GLU A 26 15.885 -17.390 -3.685 1.00 0.00 C ATOM 362 OE1 GLU A 26 15.686 -17.788 -2.518 1.00 0.00 O ATOM 363 OE2 GLU A 26 16.916 -16.776 -4.033 1.00 0.00 O ATOM 0 H GLU A 26 12.769 -18.632 -6.256 1.00 0.00 H new ATOM 0 HA GLU A 26 12.882 -15.746 -6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.210 -15.839 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.829 -15.770 -4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.973 -18.158 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.219 -18.355 -5.474 1.00 0.00 H new ATOM 370 N GLY A 27 14.984 -16.173 -8.385 1.00 0.00 N ATOM 371 CA GLY A 27 15.797 -16.482 -9.547 1.00 0.00 C ATOM 372 C GLY A 27 14.996 -17.129 -10.659 1.00 0.00 C ATOM 373 O GLY A 27 15.179 -18.308 -10.958 1.00 0.00 O ATOM 0 H GLY A 27 15.054 -15.210 -8.057 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.256 -15.566 -9.919 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.608 -17.148 -9.253 1.00 0.00 H new ATOM 377 N GLU A 28 14.104 -16.356 -11.271 1.00 0.00 N ATOM 378 CA GLU A 28 13.270 -16.864 -12.355 1.00 0.00 C ATOM 379 C GLU A 28 13.847 -16.475 -13.713 1.00 0.00 C ATOM 380 O GLU A 28 14.885 -15.818 -13.793 1.00 0.00 O ATOM 381 CB GLU A 28 11.843 -16.329 -12.223 1.00 0.00 C ATOM 382 CG GLU A 28 11.743 -14.819 -12.361 1.00 0.00 C ATOM 383 CD GLU A 28 11.952 -14.098 -11.044 1.00 0.00 C ATOM 384 OE1 GLU A 28 13.100 -13.694 -10.765 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.967 -13.937 -10.292 1.00 0.00 O ATOM 0 H GLU A 28 13.940 -15.377 -11.035 1.00 0.00 H new ATOM 0 HA GLU A 28 13.251 -17.952 -12.286 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.217 -16.797 -12.983 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.442 -16.624 -11.253 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.484 -14.474 -13.082 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.763 -14.559 -12.762 1.00 0.00 H new ATOM 392 N SER A 29 13.167 -16.886 -14.778 1.00 0.00 N ATOM 393 CA SER A 29 13.613 -16.586 -16.133 1.00 0.00 C ATOM 394 C SER A 29 13.833 -15.087 -16.313 1.00 0.00 C ATOM 395 O SER A 29 13.373 -14.280 -15.505 1.00 0.00 O ATOM 396 CB SER A 29 12.590 -17.089 -17.153 1.00 0.00 C ATOM 397 OG SER A 29 11.942 -18.261 -16.690 1.00 0.00 O ATOM 0 H SER A 29 12.304 -17.428 -14.729 1.00 0.00 H new ATOM 0 HA SER A 29 14.561 -17.097 -16.298 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.850 -16.312 -17.344 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.088 -17.295 -18.101 1.00 0.00 H new ATOM 0 HG SER A 29 10.972 -18.154 -16.775 1.00 0.00 H new ATOM 403 N ASP A 30 14.538 -14.722 -17.377 1.00 0.00 N ATOM 404 CA ASP A 30 14.819 -13.320 -17.665 1.00 0.00 C ATOM 405 C ASP A 30 13.641 -12.666 -18.381 1.00 0.00 C ATOM 406 O ASP A 30 12.828 -13.330 -19.025 1.00 0.00 O ATOM 407 CB ASP A 30 16.083 -13.196 -18.517 1.00 0.00 C ATOM 408 CG ASP A 30 16.089 -14.158 -19.689 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.950 -15.062 -19.711 1.00 0.00 O ATOM 410 OD2 ASP A 30 15.231 -14.007 -20.584 1.00 0.00 O ATOM 0 H ASP A 30 14.926 -15.378 -18.055 1.00 0.00 H new ATOM 0 HA ASP A 30 14.977 -12.804 -16.718 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.168 -12.175 -18.889 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.957 -13.382 -17.894 1.00 0.00 H new ATOM 415 N PRO A 31 13.545 -11.333 -18.268 1.00 0.00 N ATOM 416 CA PRO A 31 12.470 -10.561 -18.897 1.00 0.00 C ATOM 417 C PRO A 31 12.598 -10.520 -20.416 1.00 0.00 C ATOM 418 O PRO A 31 11.598 -10.513 -21.132 1.00 0.00 O ATOM 419 CB PRO A 31 12.649 -9.159 -18.308 1.00 0.00 C ATOM 420 CG PRO A 31 14.089 -9.087 -17.933 1.00 0.00 C ATOM 421 CD PRO A 31 14.479 -10.478 -17.517 1.00 0.00 C ATOM 0 HA PRO A 31 11.490 -10.997 -18.706 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.390 -8.388 -19.034 1.00 0.00 H new ATOM 0 HB3 PRO A 31 12.006 -9.009 -17.441 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.694 -8.747 -18.773 1.00 0.00 H new ATOM 0 HG3 PRO A 31 14.245 -8.378 -17.120 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.516 -10.697 -17.770 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.377 -10.619 -16.441 1.00 0.00 H new ATOM 429 N ASN A 32 13.835 -10.493 -20.901 1.00 0.00 N ATOM 430 CA ASN A 32 14.094 -10.454 -22.335 1.00 0.00 C ATOM 431 C ASN A 32 13.402 -11.614 -23.045 1.00 0.00 C ATOM 432 O ASN A 32 12.666 -11.414 -24.011 1.00 0.00 O ATOM 433 CB ASN A 32 15.599 -10.501 -22.605 1.00 0.00 C ATOM 434 CG ASN A 32 16.314 -9.257 -22.115 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.710 -8.191 -21.986 1.00 0.00 O ATOM 436 ND2 ASN A 32 17.606 -9.386 -21.840 1.00 0.00 N ATOM 0 H ASN A 32 14.674 -10.497 -20.321 1.00 0.00 H new ATOM 0 HA ASN A 32 13.691 -9.520 -22.726 1.00 0.00 H new ATOM 0 HB2 ASN A 32 16.026 -11.378 -22.117 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.770 -10.617 -23.675 1.00 0.00 H new ATOM 0 HD21 ASN A 32 18.139 -8.583 -21.507 1.00 0.00 H new ATOM 0 HD22 ASN A 32 18.066 -10.288 -21.961 1.00 0.00 H new ATOM 443 N ASN A 33 13.643 -12.827 -22.558 1.00 0.00 N ATOM 444 CA ASN A 33 13.043 -14.019 -23.146 1.00 0.00 C ATOM 445 C ASN A 33 12.865 -15.112 -22.096 1.00 0.00 C ATOM 446 O ASN A 33 13.596 -16.101 -22.063 1.00 0.00 O ATOM 447 CB ASN A 33 13.909 -14.538 -24.295 1.00 0.00 C ATOM 448 CG ASN A 33 13.562 -13.887 -25.620 1.00 0.00 C ATOM 449 OD1 ASN A 33 12.730 -14.393 -26.374 1.00 0.00 O ATOM 450 ND2 ASN A 33 14.199 -12.758 -25.910 1.00 0.00 N ATOM 0 H ASN A 33 14.249 -13.010 -21.758 1.00 0.00 H new ATOM 0 HA ASN A 33 12.061 -13.747 -23.534 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.959 -14.354 -24.067 1.00 0.00 H new ATOM 0 HB3 ASN A 33 13.786 -15.618 -24.380 1.00 0.00 H new ATOM 0 HD21 ASN A 33 14.006 -12.275 -26.787 1.00 0.00 H new ATOM 0 HD22 ASN A 33 14.881 -12.375 -25.255 1.00 0.00 H new ATOM 457 N PRO A 34 11.868 -14.930 -21.216 1.00 0.00 N ATOM 458 CA PRO A 34 11.569 -15.890 -20.149 1.00 0.00 C ATOM 459 C PRO A 34 10.988 -17.193 -20.688 1.00 0.00 C ATOM 460 O PRO A 34 10.875 -17.380 -21.900 1.00 0.00 O ATOM 461 CB PRO A 34 10.535 -15.157 -19.292 1.00 0.00 C ATOM 462 CG PRO A 34 9.888 -14.190 -20.223 1.00 0.00 C ATOM 463 CD PRO A 34 10.957 -13.774 -21.196 1.00 0.00 C ATOM 0 HA PRO A 34 12.465 -16.184 -19.602 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.806 -15.850 -18.872 1.00 0.00 H new ATOM 0 HB3 PRO A 34 11.007 -14.644 -18.454 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.046 -14.650 -20.741 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.497 -13.329 -19.681 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.544 -13.571 -22.184 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.466 -12.867 -20.870 1.00 0.00 H new ATOM 471 N LYS A 35 10.619 -18.091 -19.781 1.00 0.00 N ATOM 472 CA LYS A 35 10.047 -19.376 -20.164 1.00 0.00 C ATOM 473 C LYS A 35 8.527 -19.352 -20.043 1.00 0.00 C ATOM 474 O LYS A 35 7.932 -18.309 -19.774 1.00 0.00 O ATOM 475 CB LYS A 35 10.622 -20.494 -19.290 1.00 0.00 C ATOM 476 CG LYS A 35 12.131 -20.632 -19.394 1.00 0.00 C ATOM 477 CD LYS A 35 12.721 -21.252 -18.138 1.00 0.00 C ATOM 478 CE LYS A 35 12.609 -22.769 -18.160 1.00 0.00 C ATOM 479 NZ LYS A 35 13.654 -23.414 -17.317 1.00 0.00 N ATOM 0 H LYS A 35 10.706 -17.952 -18.774 1.00 0.00 H new ATOM 0 HA LYS A 35 10.308 -19.566 -21.205 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.354 -20.306 -18.251 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.159 -21.439 -19.573 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.383 -21.248 -20.258 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.577 -19.651 -19.561 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.768 -20.965 -18.047 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.205 -20.861 -17.261 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.622 -23.066 -17.805 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.699 -23.125 -19.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.544 -24.447 -17.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.596 -23.152 -17.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.552 -23.094 -16.333 1.00 0.00 H new ATOM 493 N ALA A 36 7.904 -20.509 -20.242 1.00 0.00 N ATOM 494 CA ALA A 36 6.454 -20.621 -20.152 1.00 0.00 C ATOM 495 C ALA A 36 5.938 -20.036 -18.842 1.00 0.00 C ATOM 496 O ALA A 36 6.078 -20.645 -17.780 1.00 0.00 O ATOM 497 CB ALA A 36 6.027 -22.076 -20.287 1.00 0.00 C ATOM 0 H ALA A 36 8.381 -21.382 -20.467 1.00 0.00 H new ATOM 0 HA ALA A 36 6.019 -20.049 -20.971 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.941 -22.144 -20.218 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.354 -22.463 -21.252 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.479 -22.664 -19.488 1.00 0.00 H new ATOM 503 N CYS A 37 5.342 -18.851 -18.922 1.00 0.00 N ATOM 504 CA CYS A 37 4.806 -18.183 -17.743 1.00 0.00 C ATOM 505 C CYS A 37 3.508 -17.451 -18.075 1.00 0.00 C ATOM 506 O CYS A 37 3.229 -17.123 -19.228 1.00 0.00 O ATOM 507 CB CYS A 37 5.831 -17.196 -17.180 1.00 0.00 C ATOM 508 SG CYS A 37 7.147 -17.975 -16.190 1.00 0.00 S ATOM 0 H CYS A 37 5.218 -18.334 -19.792 1.00 0.00 H new ATOM 0 HA CYS A 37 4.592 -18.943 -16.991 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.287 -16.651 -18.007 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.312 -16.463 -16.563 1.00 0.00 H new ATOM 513 N PRO A 38 2.696 -17.189 -17.040 1.00 0.00 N ATOM 514 CA PRO A 38 1.415 -16.493 -17.196 1.00 0.00 C ATOM 515 C PRO A 38 1.595 -15.022 -17.555 1.00 0.00 C ATOM 516 O PRO A 38 2.711 -14.502 -17.543 1.00 0.00 O ATOM 517 CB PRO A 38 0.766 -16.632 -15.817 1.00 0.00 C ATOM 518 CG PRO A 38 1.908 -16.801 -14.876 1.00 0.00 C ATOM 519 CD PRO A 38 2.965 -17.551 -15.638 1.00 0.00 C ATOM 0 HA PRO A 38 0.819 -16.912 -18.007 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.174 -15.751 -15.567 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.093 -17.489 -15.781 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.282 -15.834 -14.539 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.603 -17.353 -13.987 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.968 -17.254 -15.332 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.888 -18.627 -15.479 1.00 0.00 H new ATOM 527 N ARG A 39 0.490 -14.355 -17.872 1.00 0.00 N ATOM 528 CA ARG A 39 0.526 -12.944 -18.235 1.00 0.00 C ATOM 529 C ARG A 39 -0.265 -12.105 -17.235 1.00 0.00 C ATOM 530 O ARG A 39 0.107 -10.974 -16.927 1.00 0.00 O ATOM 531 CB ARG A 39 -0.035 -12.742 -19.643 1.00 0.00 C ATOM 532 CG ARG A 39 0.928 -13.148 -20.747 1.00 0.00 C ATOM 533 CD ARG A 39 2.200 -12.316 -20.710 1.00 0.00 C ATOM 534 NE ARG A 39 1.916 -10.883 -20.690 1.00 0.00 N ATOM 535 CZ ARG A 39 2.854 -9.950 -20.566 1.00 0.00 C ATOM 536 NH1 ARG A 39 4.128 -10.297 -20.452 1.00 0.00 N ATOM 537 NH2 ARG A 39 2.517 -8.667 -20.557 1.00 0.00 N ATOM 0 H ARG A 39 -0.442 -14.770 -17.885 1.00 0.00 H new ATOM 0 HA ARG A 39 1.566 -12.617 -18.216 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.955 -13.318 -19.745 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.301 -11.693 -19.772 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.179 -14.204 -20.642 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.443 -13.030 -21.716 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.782 -12.583 -19.828 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.813 -12.552 -21.580 1.00 0.00 H new ATOM 0 HE ARG A 39 0.945 -10.582 -20.776 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.391 -11.283 -20.459 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.846 -9.579 -20.357 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.538 -8.396 -20.645 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.237 -7.951 -20.462 1.00 0.00 H new ATOM 551 N ASN A 40 -1.360 -12.669 -16.734 1.00 0.00 N ATOM 552 CA ASN A 40 -2.205 -11.973 -15.770 1.00 0.00 C ATOM 553 C ASN A 40 -1.382 -11.475 -14.585 1.00 0.00 C ATOM 554 O ASN A 40 -0.195 -11.780 -14.467 1.00 0.00 O ATOM 555 CB ASN A 40 -3.321 -12.896 -15.278 1.00 0.00 C ATOM 556 CG ASN A 40 -4.612 -12.706 -16.051 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.418 -11.834 -15.727 1.00 0.00 O ATOM 558 ND2 ASN A 40 -4.813 -13.523 -17.078 1.00 0.00 N ATOM 0 H ASN A 40 -1.682 -13.605 -16.979 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.649 -11.112 -16.269 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -2.997 -13.933 -15.367 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.503 -12.709 -14.220 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.664 -13.442 -17.635 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.117 -14.231 -17.310 1.00 0.00 H new ATOM 565 N CYS A 41 -2.021 -10.706 -13.710 1.00 0.00 N ATOM 566 CA CYS A 41 -1.351 -10.165 -12.534 1.00 0.00 C ATOM 567 C CYS A 41 -1.433 -11.141 -11.364 1.00 0.00 C ATOM 568 O CYS A 41 -2.425 -11.852 -11.204 1.00 0.00 O ATOM 569 CB CYS A 41 -1.972 -8.824 -12.139 1.00 0.00 C ATOM 570 SG CYS A 41 -0.754 -7.527 -11.748 1.00 0.00 S ATOM 0 H CYS A 41 -3.003 -10.443 -13.793 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.301 -10.012 -12.783 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.608 -8.477 -12.953 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.616 -8.975 -11.273 1.00 0.00 H new ATOM 575 N ASP A 42 -0.385 -11.168 -10.549 1.00 0.00 N ATOM 576 CA ASP A 42 -0.338 -12.055 -9.392 1.00 0.00 C ATOM 577 C ASP A 42 -0.459 -11.263 -8.094 1.00 0.00 C ATOM 578 O ASP A 42 0.535 -10.877 -7.479 1.00 0.00 O ATOM 579 CB ASP A 42 0.962 -12.861 -9.393 1.00 0.00 C ATOM 580 CG ASP A 42 0.845 -14.149 -8.600 1.00 0.00 C ATOM 581 OD1 ASP A 42 1.718 -15.027 -8.762 1.00 0.00 O ATOM 582 OD2 ASP A 42 -0.119 -14.278 -7.817 1.00 0.00 O ATOM 0 H ASP A 42 0.444 -10.586 -10.668 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.182 -12.741 -9.457 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.241 -13.094 -10.421 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.764 -12.252 -8.976 1.00 0.00 H new ATOM 587 N PRO A 43 -1.706 -11.013 -7.667 1.00 0.00 N ATOM 588 CA PRO A 43 -1.987 -10.264 -6.439 1.00 0.00 C ATOM 589 C PRO A 43 -1.609 -11.044 -5.185 1.00 0.00 C ATOM 590 O PRO A 43 -1.644 -10.511 -4.077 1.00 0.00 O ATOM 591 CB PRO A 43 -3.501 -10.044 -6.496 1.00 0.00 C ATOM 592 CG PRO A 43 -4.014 -11.159 -7.340 1.00 0.00 C ATOM 593 CD PRO A 43 -2.938 -11.443 -8.351 1.00 0.00 C ATOM 0 HA PRO A 43 -1.410 -9.341 -6.384 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.942 -10.066 -5.500 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.744 -9.074 -6.930 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.224 -12.041 -6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.946 -10.880 -7.831 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.903 -12.500 -8.615 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.099 -10.889 -9.276 1.00 0.00 H new ATOM 601 N ASN A 44 -1.248 -12.310 -5.368 1.00 0.00 N ATOM 602 CA ASN A 44 -0.863 -13.164 -4.250 1.00 0.00 C ATOM 603 C ASN A 44 0.463 -12.708 -3.648 1.00 0.00 C ATOM 604 O ASN A 44 0.700 -12.869 -2.450 1.00 0.00 O ATOM 605 CB ASN A 44 -0.755 -14.620 -4.707 1.00 0.00 C ATOM 606 CG ASN A 44 -2.031 -15.119 -5.355 1.00 0.00 C ATOM 607 OD1 ASN A 44 -2.446 -14.620 -6.401 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.662 -16.109 -4.734 1.00 0.00 N ATOM 0 H ASN A 44 -1.214 -12.767 -6.279 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.635 -13.087 -3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.069 -14.716 -5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.516 -15.250 -3.850 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.527 -16.486 -5.122 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.282 -16.493 -3.869 1.00 0.00 H new ATOM 615 N ILE A 45 1.322 -12.139 -4.486 1.00 0.00 N ATOM 616 CA ILE A 45 2.623 -11.659 -4.036 1.00 0.00 C ATOM 617 C ILE A 45 2.519 -10.250 -3.460 1.00 0.00 C ATOM 618 O ILE A 45 2.045 -9.330 -4.125 1.00 0.00 O ATOM 619 CB ILE A 45 3.650 -11.657 -5.184 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.977 -13.091 -5.606 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.914 -10.922 -4.762 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.367 -13.484 -6.934 1.00 0.00 C ATOM 0 H ILE A 45 1.141 -11.999 -5.480 1.00 0.00 H new ATOM 0 HA ILE A 45 2.961 -12.344 -3.258 1.00 0.00 H new ATOM 0 HB ILE A 45 3.218 -11.136 -6.038 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.059 -13.206 -5.664 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.624 -13.777 -4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.630 -10.929 -5.584 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.667 -9.892 -4.504 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.351 -11.418 -3.895 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.640 -14.513 -7.170 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.282 -13.401 -6.875 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.739 -12.822 -7.716 1.00 0.00 H new ATOM 634 N ALA A 46 2.967 -10.090 -2.219 1.00 0.00 N ATOM 635 CA ALA A 46 2.929 -8.794 -1.555 1.00 0.00 C ATOM 636 C ALA A 46 3.935 -7.830 -2.173 1.00 0.00 C ATOM 637 O ALA A 46 3.585 -6.713 -2.556 1.00 0.00 O ATOM 638 CB ALA A 46 3.196 -8.956 -0.066 1.00 0.00 C ATOM 0 H ALA A 46 3.360 -10.842 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 46 1.933 -8.373 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.165 -7.980 0.418 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.435 -9.602 0.372 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.180 -9.402 0.081 1.00 0.00 H new ATOM 644 N TYR A 47 5.186 -8.267 -2.266 1.00 0.00 N ATOM 645 CA TYR A 47 6.244 -7.441 -2.836 1.00 0.00 C ATOM 646 C TYR A 47 7.477 -8.280 -3.156 1.00 0.00 C ATOM 647 O TYR A 47 7.550 -9.458 -2.804 1.00 0.00 O ATOM 648 CB TYR A 47 6.617 -6.315 -1.870 1.00 0.00 C ATOM 649 CG TYR A 47 6.910 -6.794 -0.466 1.00 0.00 C ATOM 650 CD1 TYR A 47 8.059 -7.525 -0.187 1.00 0.00 C ATOM 651 CD2 TYR A 47 6.040 -6.517 0.581 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.331 -7.965 1.094 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.305 -6.952 1.865 1.00 0.00 C ATOM 654 CZ TYR A 47 7.452 -7.676 2.116 1.00 0.00 C ATOM 655 OH TYR A 47 7.719 -8.112 3.394 1.00 0.00 O ATOM 0 H TYR A 47 5.492 -9.189 -1.954 1.00 0.00 H new ATOM 0 HA TYR A 47 5.871 -7.007 -3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.491 -5.791 -2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.802 -5.592 -1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.750 -7.753 -0.985 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.140 -5.951 0.388 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.228 -8.533 1.294 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.618 -6.727 2.668 1.00 0.00 H new ATOM 0 HH TYR A 47 7.000 -7.824 3.995 1.00 0.00 H new ATOM 665 N SER A 48 8.446 -7.665 -3.826 1.00 0.00 N ATOM 666 CA SER A 48 9.676 -8.354 -4.198 1.00 0.00 C ATOM 667 C SER A 48 10.802 -8.020 -3.224 1.00 0.00 C ATOM 668 O SER A 48 10.751 -7.010 -2.521 1.00 0.00 O ATOM 669 CB SER A 48 10.088 -7.975 -5.622 1.00 0.00 C ATOM 670 OG SER A 48 11.191 -7.085 -5.613 1.00 0.00 O ATOM 0 H SER A 48 8.403 -6.690 -4.123 1.00 0.00 H new ATOM 0 HA SER A 48 9.489 -9.427 -4.156 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.347 -8.874 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.246 -7.511 -6.136 1.00 0.00 H new ATOM 0 HG SER A 48 12.000 -7.563 -5.892 1.00 0.00 H new ATOM 676 N LEU A 49 11.818 -8.874 -3.189 1.00 0.00 N ATOM 677 CA LEU A 49 12.958 -8.671 -2.302 1.00 0.00 C ATOM 678 C LEU A 49 14.272 -8.780 -3.070 1.00 0.00 C ATOM 679 O LEU A 49 14.751 -9.879 -3.350 1.00 0.00 O ATOM 680 CB LEU A 49 12.933 -9.693 -1.164 1.00 0.00 C ATOM 681 CG LEU A 49 11.764 -9.579 -0.186 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.569 -8.135 0.248 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.490 -10.127 -0.811 1.00 0.00 C ATOM 0 H LEU A 49 11.876 -9.714 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 49 12.886 -7.668 -1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.920 -10.692 -1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.862 -9.603 -0.601 1.00 0.00 H new ATOM 0 HG LEU A 49 11.996 -10.174 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.732 -8.074 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.475 -7.777 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.360 -7.518 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.668 -10.038 -0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.254 -9.561 -1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.634 -11.176 -1.069 1.00 0.00 H new ATOM 695 N CYS A 50 14.852 -7.632 -3.406 1.00 0.00 N ATOM 696 CA CYS A 50 16.111 -7.597 -4.139 1.00 0.00 C ATOM 697 C CYS A 50 16.670 -6.178 -4.193 1.00 0.00 C ATOM 698 O CYS A 50 15.963 -5.236 -4.553 1.00 0.00 O ATOM 699 CB CYS A 50 15.914 -8.134 -5.559 1.00 0.00 C ATOM 700 SG CYS A 50 14.432 -7.487 -6.399 1.00 0.00 S ATOM 0 H CYS A 50 14.469 -6.714 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 50 16.826 -8.231 -3.614 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.793 -7.887 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 50 15.851 -9.221 -5.519 1.00 0.00 H new TER 705 CYS A 50