USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 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 71 ASN : amide:sc= -3.82! C(o=-4.7!,f=-9.4!) USER MOD Set 1.2: A 74 CYS SG : rot 104:sc= 1.15 USER MOD Set 1.3: A 86 ASN : amide:sc= -2.01 K(o=-4.7,f=-7.2!) USER MOD Set 2.1: A 61 CYS SG : rot -170:sc= 0.266 USER MOD Set 2.2: A 66 CYS SG : rot 164:sc= 0.226 USER MOD Set 2.3: A 85 CYS SG : rot 137:sc= 0.855 USER MOD Set 2.4: A 88 CYS SG : rot -62:sc= -0.873 USER MOD Set 3.1: A 62 SER OG : rot -123:sc= 0.567 USER MOD Set 3.2: A 92 ASN : amide:sc= -3! K(o=-2.4!,f=-2.9) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -125:sc= 1.18 (180deg=-0.204) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.720 -4.699 -2.947 1.00 0.00 N ATOM 96 CA VAL A 59 0.873 -4.380 -1.804 1.00 0.00 C ATOM 97 C VAL A 59 -0.597 -4.633 -2.121 1.00 0.00 C ATOM 98 O VAL A 59 -1.288 -3.762 -2.651 1.00 0.00 O ATOM 99 CB VAL A 59 1.047 -2.913 -1.368 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.108 -2.582 -0.218 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.493 -2.641 -0.982 1.00 0.00 C ATOM 0 HA VAL A 59 1.184 -5.033 -0.989 1.00 0.00 H new ATOM 0 HB VAL A 59 0.792 -2.269 -2.210 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.246 -1.541 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.924 -2.736 -0.535 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.328 -3.231 0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.598 -1.600 -0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.778 -3.292 -0.156 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.141 -2.836 -1.837 1.00 0.00 H new ATOM 111 N LEU A 60 -1.069 -5.831 -1.794 1.00 0.00 N ATOM 112 CA LEU A 60 -2.458 -6.200 -2.043 1.00 0.00 C ATOM 113 C LEU A 60 -3.334 -5.868 -0.839 1.00 0.00 C ATOM 114 O LEU A 60 -2.967 -6.142 0.304 1.00 0.00 O ATOM 115 CB LEU A 60 -2.560 -7.691 -2.367 1.00 0.00 C ATOM 116 CG LEU A 60 -1.684 -8.190 -3.516 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.617 -9.710 -3.516 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.211 -7.679 -4.849 1.00 0.00 C ATOM 0 H LEU A 60 -0.510 -6.563 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.814 -5.624 -2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.304 -8.255 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.599 -7.921 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.676 -7.802 -3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.989 -10.047 -4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.193 -10.056 -2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.621 -10.118 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.575 -8.044 -5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.229 -8.037 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.206 -6.589 -4.848 1.00 0.00 H new ATOM 130 N CYS A 61 -4.495 -5.278 -1.104 1.00 0.00 N ATOM 131 CA CYS A 61 -5.425 -4.910 -0.043 1.00 0.00 C ATOM 132 C CYS A 61 -5.507 -6.007 1.014 1.00 0.00 C ATOM 133 O CYS A 61 -5.470 -7.195 0.694 1.00 0.00 O ATOM 134 CB CYS A 61 -6.815 -4.642 -0.625 1.00 0.00 C ATOM 135 SG CYS A 61 -8.039 -4.079 0.601 1.00 0.00 S ATOM 0 H CYS A 61 -4.814 -5.045 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.055 -4.001 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.730 -3.890 -1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.182 -5.554 -1.096 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.222 -4.075 0.063 1.00 0.00 H new ATOM 140 N SER A 62 -5.619 -5.600 2.274 1.00 0.00 N ATOM 141 CA SER A 62 -5.702 -6.548 3.379 1.00 0.00 C ATOM 142 C SER A 62 -6.870 -7.510 3.182 1.00 0.00 C ATOM 143 O SER A 62 -6.695 -8.728 3.200 1.00 0.00 O ATOM 144 CB SER A 62 -5.858 -5.804 4.707 1.00 0.00 C ATOM 145 OG SER A 62 -6.986 -4.947 4.682 1.00 0.00 O ATOM 0 H SER A 62 -5.654 -4.620 2.555 1.00 0.00 H new ATOM 0 HA SER A 62 -4.778 -7.125 3.401 1.00 0.00 H new ATOM 0 HB2 SER A 62 -5.961 -6.523 5.520 1.00 0.00 H new ATOM 0 HB3 SER A 62 -4.959 -5.221 4.909 1.00 0.00 H new ATOM 0 HG SER A 62 -6.703 -4.028 4.873 1.00 0.00 H new ATOM 151 N ARG A 63 -8.062 -6.953 2.995 1.00 0.00 N ATOM 152 CA ARG A 63 -9.260 -7.760 2.796 1.00 0.00 C ATOM 153 C ARG A 63 -9.026 -8.827 1.731 1.00 0.00 C ATOM 154 O ARG A 63 -8.526 -8.536 0.644 1.00 0.00 O ATOM 155 CB ARG A 63 -10.438 -6.871 2.393 1.00 0.00 C ATOM 156 CG ARG A 63 -11.794 -7.456 2.755 1.00 0.00 C ATOM 157 CD ARG A 63 -12.857 -6.374 2.862 1.00 0.00 C ATOM 158 NE ARG A 63 -14.208 -6.929 2.828 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.765 -7.570 3.849 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.092 -7.736 4.979 1.00 0.00 N ATOM 161 NH2 ARG A 63 -15.999 -8.045 3.741 1.00 0.00 N ATOM 0 H ARG A 63 -8.224 -5.946 2.977 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.494 -8.257 3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.331 -5.899 2.875 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.401 -6.699 1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -12.090 -8.185 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.720 -7.990 3.702 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.717 -5.818 3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.736 -5.664 2.044 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.753 -6.818 1.973 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.144 -7.371 5.066 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.523 -8.229 5.761 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.520 -7.918 2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -16.426 -8.537 4.525 1.00 0.00 H new ATOM 175 N THR A 64 -9.390 -10.065 2.050 1.00 0.00 N ATOM 176 CA THR A 64 -9.219 -11.176 1.123 1.00 0.00 C ATOM 177 C THR A 64 -10.131 -11.025 -0.090 1.00 0.00 C ATOM 178 O THR A 64 -9.684 -11.130 -1.233 1.00 0.00 O ATOM 179 CB THR A 64 -9.508 -12.526 1.804 1.00 0.00 C ATOM 180 OG1 THR A 64 -10.861 -12.559 2.272 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.558 -12.760 2.968 1.00 0.00 C ATOM 0 H THR A 64 -9.806 -10.323 2.945 1.00 0.00 H new ATOM 0 HA THR A 64 -8.179 -11.158 0.797 1.00 0.00 H new ATOM 0 HB THR A 64 -9.358 -13.317 1.069 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.037 -13.422 2.702 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.782 -13.720 3.433 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.531 -12.764 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.680 -11.964 3.703 1.00 0.00 H new ATOM 189 N THR A 65 -11.412 -10.777 0.166 1.00 0.00 N ATOM 190 CA THR A 65 -12.386 -10.612 -0.905 1.00 0.00 C ATOM 191 C THR A 65 -11.998 -9.465 -1.830 1.00 0.00 C ATOM 192 O THR A 65 -12.327 -9.472 -3.017 1.00 0.00 O ATOM 193 CB THR A 65 -13.797 -10.349 -0.345 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.762 -9.255 0.578 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.342 -11.588 0.350 1.00 0.00 C ATOM 0 H THR A 65 -11.798 -10.686 1.106 1.00 0.00 H new ATOM 0 HA THR A 65 -12.394 -11.544 -1.470 1.00 0.00 H new ATOM 0 HB THR A 65 -14.454 -10.100 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.663 -9.093 0.928 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.339 -11.379 0.737 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.395 -12.411 -0.362 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.683 -11.863 1.174 1.00 0.00 H new ATOM 203 N CYS A 66 -11.296 -8.479 -1.281 1.00 0.00 N ATOM 204 CA CYS A 66 -10.861 -7.324 -2.057 1.00 0.00 C ATOM 205 C CYS A 66 -9.538 -7.609 -2.762 1.00 0.00 C ATOM 206 O CYS A 66 -9.491 -7.745 -3.985 1.00 0.00 O ATOM 207 CB CYS A 66 -10.716 -6.100 -1.151 1.00 0.00 C ATOM 208 SG CYS A 66 -10.809 -4.508 -2.032 1.00 0.00 S ATOM 0 H CYS A 66 -11.016 -8.457 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.619 -7.120 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.497 -6.129 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.761 -6.159 -0.629 1.00 0.00 H new ATOM 0 HG CYS A 66 -11.016 -3.551 -1.177 1.00 0.00 H new ATOM 213 N ARG A 67 -8.466 -7.697 -1.983 1.00 0.00 N ATOM 214 CA ARG A 67 -7.142 -7.964 -2.531 1.00 0.00 C ATOM 215 C ARG A 67 -6.885 -7.112 -3.771 1.00 0.00 C ATOM 216 O ARG A 67 -6.290 -7.576 -4.743 1.00 0.00 O ATOM 217 CB ARG A 67 -7.001 -9.447 -2.881 1.00 0.00 C ATOM 218 CG ARG A 67 -6.825 -10.345 -1.668 1.00 0.00 C ATOM 219 CD ARG A 67 -5.379 -10.368 -1.197 1.00 0.00 C ATOM 220 NE ARG A 67 -5.039 -11.624 -0.535 1.00 0.00 N ATOM 221 CZ ARG A 67 -5.266 -11.862 0.752 1.00 0.00 C ATOM 222 NH1 ARG A 67 -5.832 -10.934 1.511 1.00 0.00 N ATOM 223 NH2 ARG A 67 -4.928 -13.031 1.282 1.00 0.00 N ATOM 0 H ARG A 67 -8.488 -7.587 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.403 -7.704 -1.773 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.884 -9.767 -3.434 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.146 -9.575 -3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -7.467 -9.996 -0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.145 -11.358 -1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.717 -10.217 -2.050 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.208 -9.539 -0.511 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.603 -12.359 -1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.094 -10.035 1.107 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.005 -11.119 2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.493 -13.748 0.701 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.103 -13.212 2.270 1.00 0.00 H new ATOM 237 N ALA A 68 -7.337 -5.863 -3.727 1.00 0.00 N ATOM 238 CA ALA A 68 -7.155 -4.945 -4.845 1.00 0.00 C ATOM 239 C ALA A 68 -5.730 -4.405 -4.885 1.00 0.00 C ATOM 240 O ALA A 68 -5.263 -3.788 -3.928 1.00 0.00 O ATOM 241 CB ALA A 68 -8.154 -3.801 -4.757 1.00 0.00 C ATOM 0 H ALA A 68 -7.832 -5.464 -2.929 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.332 -5.496 -5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.006 -3.124 -5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -9.168 -4.200 -4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -8.005 -3.258 -3.824 1.00 0.00 H new ATOM 247 N ALA A 69 -5.043 -4.641 -5.998 1.00 0.00 N ATOM 248 CA ALA A 69 -3.671 -4.176 -6.162 1.00 0.00 C ATOM 249 C ALA A 69 -3.569 -2.673 -5.928 1.00 0.00 C ATOM 250 O ALA A 69 -4.578 -1.966 -5.916 1.00 0.00 O ATOM 251 CB ALA A 69 -3.156 -4.533 -7.548 1.00 0.00 C ATOM 0 H ALA A 69 -5.414 -5.151 -6.799 1.00 0.00 H new ATOM 0 HA ALA A 69 -3.052 -4.675 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -2.131 -4.180 -7.657 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.183 -5.615 -7.679 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.785 -4.060 -8.303 1.00 0.00 H new ATOM 257 N LEU A 70 -2.346 -2.189 -5.743 1.00 0.00 N ATOM 258 CA LEU A 70 -2.112 -0.769 -5.508 1.00 0.00 C ATOM 259 C LEU A 70 -2.251 0.027 -6.803 1.00 0.00 C ATOM 260 O LEU A 70 -1.660 -0.323 -7.824 1.00 0.00 O ATOM 261 CB LEU A 70 -0.721 -0.552 -4.910 1.00 0.00 C ATOM 262 CG LEU A 70 -0.336 0.897 -4.613 1.00 0.00 C ATOM 263 CD1 LEU A 70 -1.256 1.488 -3.556 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.116 0.983 -4.167 1.00 0.00 C ATOM 0 H LEU A 70 -1.501 -2.760 -5.751 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.863 -0.415 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.653 -1.122 -3.983 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.016 -0.969 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.449 1.477 -5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.967 2.520 -3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -2.285 1.462 -3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.176 0.906 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 70 1.372 2.022 -3.960 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.255 0.388 -3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.762 0.600 -4.957 1.00 0.00 H new ATOM 276 N ASN A 71 -3.035 1.099 -6.751 1.00 0.00 N ATOM 277 CA ASN A 71 -3.250 1.945 -7.919 1.00 0.00 C ATOM 278 C ASN A 71 -3.101 3.420 -7.557 1.00 0.00 C ATOM 279 O ASN A 71 -3.244 3.819 -6.401 1.00 0.00 O ATOM 280 CB ASN A 71 -4.638 1.691 -8.510 1.00 0.00 C ATOM 281 CG ASN A 71 -5.697 1.506 -7.440 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.451 0.878 -6.410 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.883 2.051 -7.681 1.00 0.00 N ATOM 0 H ASN A 71 -3.532 1.402 -5.913 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.494 1.694 -8.663 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.916 2.528 -9.151 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.604 0.803 -9.141 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.635 1.958 -6.999 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -7.042 2.563 -8.549 1.00 0.00 H new ATOM 290 N PRO A 72 -2.808 4.251 -8.568 1.00 0.00 N ATOM 291 CA PRO A 72 -2.635 5.695 -8.382 1.00 0.00 C ATOM 292 C PRO A 72 -3.947 6.398 -8.055 1.00 0.00 C ATOM 293 O PRO A 72 -3.979 7.614 -7.857 1.00 0.00 O ATOM 294 CB PRO A 72 -2.099 6.165 -9.737 1.00 0.00 C ATOM 295 CG PRO A 72 -2.594 5.154 -10.712 1.00 0.00 C ATOM 296 CD PRO A 72 -2.624 3.845 -9.972 1.00 0.00 C ATOM 0 HA PRO A 72 -1.975 5.922 -7.545 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.463 7.163 -9.982 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.010 6.214 -9.736 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.586 5.418 -11.078 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.938 5.096 -11.581 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.438 3.207 -10.316 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.700 3.284 -10.110 1.00 0.00 H new ATOM 304 N LEU A 73 -5.028 5.628 -7.998 1.00 0.00 N ATOM 305 CA LEU A 73 -6.345 6.178 -7.693 1.00 0.00 C ATOM 306 C LEU A 73 -6.611 6.155 -6.192 1.00 0.00 C ATOM 307 O LEU A 73 -7.297 7.028 -5.659 1.00 0.00 O ATOM 308 CB LEU A 73 -7.431 5.390 -8.428 1.00 0.00 C ATOM 309 CG LEU A 73 -7.131 5.031 -9.884 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.100 3.970 -10.382 1.00 0.00 C ATOM 311 CD2 LEU A 73 -7.198 6.271 -10.763 1.00 0.00 C ATOM 0 H LEU A 73 -5.019 4.621 -8.159 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.366 7.214 -8.030 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.617 4.467 -7.878 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.354 5.969 -8.400 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.121 4.626 -9.938 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -7.872 3.727 -11.420 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -8.004 3.073 -9.770 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.120 4.348 -10.314 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.982 5.997 -11.796 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.196 6.705 -10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.464 7.000 -10.420 1.00 0.00 H new ATOM 323 N CYS A 74 -6.062 5.152 -5.515 1.00 0.00 N ATOM 324 CA CYS A 74 -6.239 5.015 -4.073 1.00 0.00 C ATOM 325 C CYS A 74 -5.671 6.225 -3.339 1.00 0.00 C ATOM 326 O CYS A 74 -4.503 6.575 -3.511 1.00 0.00 O ATOM 327 CB CYS A 74 -5.563 3.737 -3.575 1.00 0.00 C ATOM 328 SG CYS A 74 -6.405 2.216 -4.070 1.00 0.00 S ATOM 0 H CYS A 74 -5.491 4.422 -5.941 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.308 4.956 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.539 3.711 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.505 3.770 -2.487 1.00 0.00 H new ATOM 0 HG CYS A 74 -5.749 1.653 -5.041 1.00 0.00 H new ATOM 334 N GLN A 75 -6.505 6.860 -2.522 1.00 0.00 N ATOM 335 CA GLN A 75 -6.085 8.033 -1.764 1.00 0.00 C ATOM 336 C GLN A 75 -5.024 7.663 -0.733 1.00 0.00 C ATOM 337 O GLN A 75 -5.336 7.122 0.328 1.00 0.00 O ATOM 338 CB GLN A 75 -7.288 8.673 -1.068 1.00 0.00 C ATOM 339 CG GLN A 75 -6.916 9.824 -0.147 1.00 0.00 C ATOM 340 CD GLN A 75 -8.017 10.860 -0.034 1.00 0.00 C ATOM 341 OE1 GLN A 75 -9.201 10.524 -0.003 1.00 0.00 O ATOM 342 NE2 GLN A 75 -7.632 12.129 0.028 1.00 0.00 N ATOM 0 H GLN A 75 -7.474 6.582 -2.368 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.653 8.751 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.985 9.034 -1.824 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -7.811 7.911 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.688 9.432 0.844 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.009 10.302 -0.517 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -6.640 12.363 -0.001 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.329 12.870 0.105 1.00 0.00 H new ATOM 351 N VAL A 76 -3.768 7.959 -1.052 1.00 0.00 N ATOM 352 CA VAL A 76 -2.660 7.659 -0.153 1.00 0.00 C ATOM 353 C VAL A 76 -1.938 8.932 0.274 1.00 0.00 C ATOM 354 O VAL A 76 -1.626 9.788 -0.553 1.00 0.00 O ATOM 355 CB VAL A 76 -1.646 6.703 -0.811 1.00 0.00 C ATOM 356 CG1 VAL A 76 -1.148 7.278 -2.128 1.00 0.00 C ATOM 357 CG2 VAL A 76 -0.486 6.426 0.132 1.00 0.00 C ATOM 0 H VAL A 76 -3.492 8.406 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 76 -3.088 7.175 0.725 1.00 0.00 H new ATOM 0 HB VAL A 76 -2.147 5.758 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -0.433 6.590 -2.578 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -1.991 7.420 -2.805 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.663 8.237 -1.946 1.00 0.00 H new ATOM 0 HG21 VAL A 76 0.220 5.749 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 76 0.017 7.362 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -0.862 5.968 1.047 1.00 0.00 H new ATOM 367 N ASP A 77 -1.675 9.049 1.571 1.00 0.00 N ATOM 368 CA ASP A 77 -0.988 10.218 2.109 1.00 0.00 C ATOM 369 C ASP A 77 0.465 9.890 2.436 1.00 0.00 C ATOM 370 O ASP A 77 0.810 9.632 3.590 1.00 0.00 O ATOM 371 CB ASP A 77 -1.704 10.725 3.362 1.00 0.00 C ATOM 372 CG ASP A 77 -1.290 12.134 3.735 1.00 0.00 C ATOM 373 OD1 ASP A 77 -0.142 12.516 3.426 1.00 0.00 O ATOM 374 OD2 ASP A 77 -2.113 12.856 4.337 1.00 0.00 O ATOM 0 H ASP A 77 -1.927 8.349 2.269 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.004 11.000 1.350 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.781 10.697 3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -1.491 10.055 4.195 1.00 0.00 H new ATOM 379 N TYR A 78 1.314 9.902 1.414 1.00 0.00 N ATOM 380 CA TYR A 78 2.729 9.603 1.592 1.00 0.00 C ATOM 381 C TYR A 78 3.247 10.180 2.906 1.00 0.00 C ATOM 382 O TYR A 78 4.141 9.615 3.536 1.00 0.00 O ATOM 383 CB TYR A 78 3.541 10.161 0.422 1.00 0.00 C ATOM 384 CG TYR A 78 3.696 9.189 -0.726 1.00 0.00 C ATOM 385 CD1 TYR A 78 2.629 8.407 -1.148 1.00 0.00 C ATOM 386 CD2 TYR A 78 4.911 9.053 -1.387 1.00 0.00 C ATOM 387 CE1 TYR A 78 2.766 7.516 -2.196 1.00 0.00 C ATOM 388 CE2 TYR A 78 5.057 8.166 -2.437 1.00 0.00 C ATOM 389 CZ TYR A 78 3.982 7.400 -2.837 1.00 0.00 C ATOM 390 OH TYR A 78 4.123 6.515 -3.881 1.00 0.00 O ATOM 0 H TYR A 78 1.046 10.116 0.453 1.00 0.00 H new ATOM 0 HA TYR A 78 2.844 8.519 1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 78 3.060 11.068 0.057 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.530 10.447 0.781 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.675 8.496 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 78 5.755 9.650 -1.075 1.00 0.00 H new ATOM 0 HE1 TYR A 78 1.926 6.914 -2.511 1.00 0.00 H new ATOM 0 HE2 TYR A 78 6.007 8.073 -2.941 1.00 0.00 H new ATOM 0 HH TYR A 78 5.040 6.556 -4.223 1.00 0.00 H new ATOM 400 N ARG A 79 2.678 11.310 3.313 1.00 0.00 N ATOM 401 CA ARG A 79 3.081 11.965 4.551 1.00 0.00 C ATOM 402 C ARG A 79 2.464 11.269 5.761 1.00 0.00 C ATOM 403 O ARG A 79 3.128 11.062 6.776 1.00 0.00 O ATOM 404 CB ARG A 79 2.669 13.438 4.532 1.00 0.00 C ATOM 405 CG ARG A 79 2.546 14.055 5.915 1.00 0.00 C ATOM 406 CD ARG A 79 2.759 15.561 5.875 1.00 0.00 C ATOM 407 NE ARG A 79 4.172 15.911 5.756 1.00 0.00 N ATOM 408 CZ ARG A 79 4.996 16.006 6.794 1.00 0.00 C ATOM 409 NH1 ARG A 79 4.549 15.778 8.022 1.00 0.00 N ATOM 410 NH2 ARG A 79 6.269 16.329 6.605 1.00 0.00 N ATOM 0 H ARG A 79 1.937 11.791 2.803 1.00 0.00 H new ATOM 0 HA ARG A 79 4.166 11.899 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.401 14.004 3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 79 1.714 13.532 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 79 1.560 13.837 6.325 1.00 0.00 H new ATOM 0 HG3 ARG A 79 3.277 13.601 6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 79 2.209 15.983 5.034 1.00 0.00 H new ATOM 0 HD3 ARG A 79 2.350 16.009 6.780 1.00 0.00 H new ATOM 0 HE ARG A 79 4.547 16.092 4.825 1.00 0.00 H new ATOM 0 HH11 ARG A 79 3.571 15.529 8.171 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.183 15.851 8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 79 6.616 16.505 5.662 1.00 0.00 H new ATOM 0 HH22 ARG A 79 6.901 16.402 7.403 1.00 0.00 H new ATOM 424 N ALA A 80 1.189 10.911 5.644 1.00 0.00 N ATOM 425 CA ALA A 80 0.483 10.238 6.727 1.00 0.00 C ATOM 426 C ALA A 80 0.734 8.734 6.694 1.00 0.00 C ATOM 427 O ALA A 80 0.253 7.994 7.553 1.00 0.00 O ATOM 428 CB ALA A 80 -1.008 10.528 6.645 1.00 0.00 C ATOM 0 H ALA A 80 0.625 11.076 4.811 1.00 0.00 H new ATOM 0 HA ALA A 80 0.865 10.623 7.672 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.523 10.019 7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.175 11.602 6.725 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.396 10.171 5.691 1.00 0.00 H new ATOM 434 N LYS A 81 1.490 8.287 5.697 1.00 0.00 N ATOM 435 CA LYS A 81 1.805 6.871 5.551 1.00 0.00 C ATOM 436 C LYS A 81 0.543 6.020 5.641 1.00 0.00 C ATOM 437 O LYS A 81 0.463 5.092 6.449 1.00 0.00 O ATOM 438 CB LYS A 81 2.804 6.436 6.626 1.00 0.00 C ATOM 439 CG LYS A 81 4.027 7.333 6.718 1.00 0.00 C ATOM 440 CD LYS A 81 5.132 6.866 5.786 1.00 0.00 C ATOM 441 CE LYS A 81 6.388 7.708 5.946 1.00 0.00 C ATOM 442 NZ LYS A 81 6.294 8.993 5.198 1.00 0.00 N ATOM 0 H LYS A 81 1.896 8.885 4.978 1.00 0.00 H new ATOM 0 HA LYS A 81 2.251 6.724 4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.301 6.421 7.593 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.127 5.416 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 81 3.748 8.357 6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.395 7.344 7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 81 5.365 5.821 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 81 4.786 6.919 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 81 6.554 7.915 7.003 1.00 0.00 H new ATOM 0 HE3 LYS A 81 7.251 7.144 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 7.106 9.080 4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 5.412 9.010 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.298 9.787 5.870 1.00 0.00 H new ATOM 456 N LEU A 82 -0.441 6.339 4.808 1.00 0.00 N ATOM 457 CA LEU A 82 -1.700 5.602 4.793 1.00 0.00 C ATOM 458 C LEU A 82 -2.314 5.602 3.396 1.00 0.00 C ATOM 459 O LEU A 82 -2.346 6.631 2.722 1.00 0.00 O ATOM 460 CB LEU A 82 -2.683 6.211 5.794 1.00 0.00 C ATOM 461 CG LEU A 82 -2.638 5.639 7.211 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.466 6.493 8.159 1.00 0.00 C ATOM 463 CD2 LEU A 82 -3.130 4.199 7.221 1.00 0.00 C ATOM 0 H LEU A 82 -0.392 7.103 4.134 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.492 4.571 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.496 7.283 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.693 6.084 5.404 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.603 5.651 7.554 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.422 6.070 9.163 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.069 7.508 8.175 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.502 6.514 7.819 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -3.091 3.808 8.238 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -4.157 4.163 6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.495 3.593 6.575 1.00 0.00 H new ATOM 475 N TRP A 83 -2.802 4.443 2.971 1.00 0.00 N ATOM 476 CA TRP A 83 -3.418 4.310 1.655 1.00 0.00 C ATOM 477 C TRP A 83 -4.849 3.799 1.773 1.00 0.00 C ATOM 478 O TRP A 83 -5.094 2.739 2.348 1.00 0.00 O ATOM 479 CB TRP A 83 -2.596 3.364 0.778 1.00 0.00 C ATOM 480 CG TRP A 83 -2.676 1.931 1.212 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.811 1.277 2.042 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.674 0.977 0.836 1.00 0.00 C ATOM 483 NE1 TRP A 83 -2.212 -0.027 2.205 1.00 0.00 N ATOM 484 CE2 TRP A 83 -3.353 -0.236 1.476 1.00 0.00 C ATOM 485 CE3 TRP A 83 -4.809 1.028 0.022 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -4.125 -1.385 1.325 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -5.575 -0.112 -0.126 1.00 0.00 C ATOM 488 CH2 TRP A 83 -5.231 -1.306 0.523 1.00 0.00 C ATOM 0 H TRP A 83 -2.784 3.582 3.517 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.442 5.296 1.191 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.941 3.444 -0.253 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.554 3.682 0.791 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.940 1.720 2.502 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.737 -0.726 2.776 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -5.082 1.943 -0.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.860 -2.306 1.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -6.454 -0.083 -0.753 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -5.851 -2.180 0.387 1.00 0.00 H new ATOM 499 N ALA A 84 -5.792 4.558 1.224 1.00 0.00 N ATOM 500 CA ALA A 84 -7.199 4.180 1.267 1.00 0.00 C ATOM 501 C ALA A 84 -7.598 3.409 0.013 1.00 0.00 C ATOM 502 O ALA A 84 -7.276 3.812 -1.105 1.00 0.00 O ATOM 503 CB ALA A 84 -8.072 5.415 1.430 1.00 0.00 C ATOM 0 H ALA A 84 -5.607 5.439 0.744 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.349 3.527 2.127 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -9.120 5.118 1.461 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.812 5.925 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.910 6.089 0.588 1.00 0.00 H new ATOM 509 N CYS A 85 -8.300 2.298 0.206 1.00 0.00 N ATOM 510 CA CYS A 85 -8.743 1.469 -0.908 1.00 0.00 C ATOM 511 C CYS A 85 -9.797 2.194 -1.741 1.00 0.00 C ATOM 512 O CYS A 85 -10.620 2.936 -1.208 1.00 0.00 O ATOM 513 CB CYS A 85 -9.307 0.143 -0.393 1.00 0.00 C ATOM 514 SG CYS A 85 -9.263 -1.208 -1.613 1.00 0.00 S ATOM 0 H CYS A 85 -8.575 1.951 1.125 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.880 1.267 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.744 -0.161 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -10.338 0.298 -0.076 1.00 0.00 H new ATOM 0 HG CYS A 85 -8.858 -2.300 -1.036 1.00 0.00 H new ATOM 519 N ASN A 86 -9.764 1.972 -3.051 1.00 0.00 N ATOM 520 CA ASN A 86 -10.716 2.604 -3.957 1.00 0.00 C ATOM 521 C ASN A 86 -11.938 1.715 -4.168 1.00 0.00 C ATOM 522 O ASN A 86 -12.873 2.085 -4.879 1.00 0.00 O ATOM 523 CB ASN A 86 -10.050 2.903 -5.302 1.00 0.00 C ATOM 524 CG ASN A 86 -9.827 1.651 -6.127 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.116 0.737 -5.710 1.00 0.00 O ATOM 526 ND2 ASN A 86 -10.435 1.604 -7.307 1.00 0.00 N ATOM 0 H ASN A 86 -9.089 1.360 -3.509 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.044 3.540 -3.505 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.671 3.600 -5.865 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.093 3.396 -5.129 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -10.321 0.787 -7.907 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.016 2.385 -7.613 1.00 0.00 H new ATOM 533 N PHE A 87 -11.923 0.541 -3.547 1.00 0.00 N ATOM 534 CA PHE A 87 -13.030 -0.402 -3.666 1.00 0.00 C ATOM 535 C PHE A 87 -13.746 -0.573 -2.330 1.00 0.00 C ATOM 536 O PHE A 87 -14.843 -0.051 -2.129 1.00 0.00 O ATOM 537 CB PHE A 87 -12.522 -1.757 -4.163 1.00 0.00 C ATOM 538 CG PHE A 87 -12.047 -1.734 -5.587 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.948 -1.850 -6.634 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.700 -1.597 -5.881 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.514 -1.830 -7.945 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.260 -1.576 -7.191 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.168 -1.692 -8.225 1.00 0.00 C ATOM 0 H PHE A 87 -11.157 0.219 -2.956 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.740 -0.000 -4.389 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.705 -2.087 -3.521 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.320 -2.493 -4.067 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -14.002 -1.957 -6.422 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -9.985 -1.506 -5.077 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.227 -1.922 -8.751 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.207 -1.469 -7.406 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.827 -1.675 -9.250 1.00 0.00 H new ATOM 553 N CYS A 88 -13.118 -1.308 -1.419 1.00 0.00 N ATOM 554 CA CYS A 88 -13.693 -1.550 -0.101 1.00 0.00 C ATOM 555 C CYS A 88 -13.545 -0.321 0.791 1.00 0.00 C ATOM 556 O CYS A 88 -14.197 -0.213 1.830 1.00 0.00 O ATOM 557 CB CYS A 88 -13.022 -2.756 0.558 1.00 0.00 C ATOM 558 SG CYS A 88 -11.327 -2.436 1.143 1.00 0.00 S ATOM 0 H CYS A 88 -12.210 -1.747 -1.569 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.755 -1.759 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -13.631 -3.081 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.999 -3.580 -0.155 1.00 0.00 H new ATOM 0 HG CYS A 88 -10.571 -2.124 0.133 1.00 0.00 H new ATOM 563 N TYR A 89 -12.684 0.602 0.379 1.00 0.00 N ATOM 564 CA TYR A 89 -12.448 1.823 1.141 1.00 0.00 C ATOM 565 C TYR A 89 -12.000 1.499 2.563 1.00 0.00 C ATOM 566 O TYR A 89 -12.536 2.038 3.531 1.00 0.00 O ATOM 567 CB TYR A 89 -13.714 2.680 1.176 1.00 0.00 C ATOM 568 CG TYR A 89 -13.865 3.587 -0.025 1.00 0.00 C ATOM 569 CD1 TYR A 89 -12.933 4.585 -0.287 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.938 3.448 -0.896 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.067 5.416 -1.382 1.00 0.00 C ATOM 572 CE2 TYR A 89 -15.078 4.274 -1.994 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.141 5.257 -2.233 1.00 0.00 C ATOM 574 OH TYR A 89 -14.278 6.083 -3.325 1.00 0.00 O ATOM 0 H TYR A 89 -12.137 0.528 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.653 2.382 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.584 2.026 1.238 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -13.706 3.288 2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.091 4.712 0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.675 2.681 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.334 6.187 -1.571 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.917 4.151 -2.662 1.00 0.00 H new ATOM 0 HH TYR A 89 -15.087 5.838 -3.821 1.00 0.00 H new ATOM 584 N GLN A 90 -11.015 0.615 2.679 1.00 0.00 N ATOM 585 CA GLN A 90 -10.494 0.219 3.982 1.00 0.00 C ATOM 586 C GLN A 90 -9.095 0.784 4.205 1.00 0.00 C ATOM 587 O GLN A 90 -8.180 0.527 3.422 1.00 0.00 O ATOM 588 CB GLN A 90 -10.466 -1.306 4.101 1.00 0.00 C ATOM 589 CG GLN A 90 -9.751 -1.806 5.346 1.00 0.00 C ATOM 590 CD GLN A 90 -10.629 -1.764 6.581 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.538 -2.580 6.739 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.363 -0.809 7.465 1.00 0.00 N ATOM 0 H GLN A 90 -10.562 0.159 1.887 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.155 0.625 4.748 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.490 -1.681 4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.978 -1.722 3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.413 -2.829 5.180 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.861 -1.200 5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.600 -0.154 7.294 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.922 -0.731 8.315 1.00 0.00 H new ATOM 601 N ARG A 91 -8.937 1.554 5.276 1.00 0.00 N ATOM 602 CA ARG A 91 -7.650 2.156 5.600 1.00 0.00 C ATOM 603 C ARG A 91 -6.639 1.090 6.012 1.00 0.00 C ATOM 604 O ARG A 91 -6.947 0.201 6.804 1.00 0.00 O ATOM 605 CB ARG A 91 -7.811 3.182 6.724 1.00 0.00 C ATOM 606 CG ARG A 91 -8.579 4.426 6.307 1.00 0.00 C ATOM 607 CD ARG A 91 -7.663 5.457 5.665 1.00 0.00 C ATOM 608 NE ARG A 91 -8.226 6.803 5.726 1.00 0.00 N ATOM 609 CZ ARG A 91 -9.209 7.224 4.938 1.00 0.00 C ATOM 610 NH1 ARG A 91 -9.735 6.409 4.034 1.00 0.00 N ATOM 611 NH2 ARG A 91 -9.668 8.464 5.053 1.00 0.00 N ATOM 0 H ARG A 91 -9.684 1.776 5.934 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.278 2.659 4.708 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.325 2.712 7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.824 3.477 7.080 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -9.367 4.151 5.606 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -9.067 4.863 7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -6.696 5.446 6.168 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -7.485 5.185 4.625 1.00 0.00 H new ATOM 0 HE ARG A 91 -7.844 7.455 6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -9.385 5.455 3.942 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -10.490 6.736 3.431 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -9.266 9.094 5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -10.423 8.787 4.448 1.00 0.00 H new ATOM 625 N ASN A 92 -5.430 1.187 5.468 1.00 0.00 N ATOM 626 CA ASN A 92 -4.373 0.230 5.777 1.00 0.00 C ATOM 627 C ASN A 92 -3.017 0.925 5.859 1.00 0.00 C ATOM 628 O ASN A 92 -2.664 1.721 4.989 1.00 0.00 O ATOM 629 CB ASN A 92 -4.331 -0.874 4.719 1.00 0.00 C ATOM 630 CG ASN A 92 -5.709 -1.417 4.395 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.301 -2.153 5.185 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.227 -1.056 3.226 1.00 0.00 N ATOM 0 H ASN A 92 -5.158 1.918 4.811 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.592 -0.215 6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.874 -0.484 3.809 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.697 -1.687 5.071 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.151 -1.391 2.952 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.701 -0.444 2.602 1.00 0.00 H new ATOM 639 N GLN A 93 -2.263 0.617 6.909 1.00 0.00 N ATOM 640 CA GLN A 93 -0.946 1.212 7.103 1.00 0.00 C ATOM 641 C GLN A 93 0.066 0.624 6.125 1.00 0.00 C ATOM 642 O GLN A 93 -0.043 -0.535 5.725 1.00 0.00 O ATOM 643 CB GLN A 93 -0.471 0.992 8.541 1.00 0.00 C ATOM 644 CG GLN A 93 -1.012 2.018 9.523 1.00 0.00 C ATOM 645 CD GLN A 93 -0.671 1.684 10.962 1.00 0.00 C ATOM 646 OE1 GLN A 93 -1.254 0.776 11.555 1.00 0.00 O ATOM 647 NE2 GLN A 93 0.277 2.418 11.532 1.00 0.00 N ATOM 0 H GLN A 93 -2.541 -0.040 7.638 1.00 0.00 H new ATOM 0 HA GLN A 93 -1.027 2.282 6.914 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.772 -0.004 8.866 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.618 1.019 8.563 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.608 3.000 9.276 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.095 2.083 9.416 1.00 0.00 H new ATOM 0 HE21 GLN A 93 0.734 3.161 11.003 1.00 0.00 H new ATOM 0 HE22 GLN A 93 0.548 2.239 12.499 1.00 0.00 H new ATOM 656 N PHE A 94 1.051 1.431 5.744 1.00 0.00 N ATOM 657 CA PHE A 94 2.083 0.992 4.812 1.00 0.00 C ATOM 658 C PHE A 94 2.773 -0.271 5.320 1.00 0.00 C ATOM 659 O PHE A 94 2.805 -0.552 6.518 1.00 0.00 O ATOM 660 CB PHE A 94 3.115 2.101 4.601 1.00 0.00 C ATOM 661 CG PHE A 94 2.765 3.041 3.483 1.00 0.00 C ATOM 662 CD1 PHE A 94 1.760 3.982 3.641 1.00 0.00 C ATOM 663 CD2 PHE A 94 3.440 2.985 2.275 1.00 0.00 C ATOM 664 CE1 PHE A 94 1.435 4.848 2.614 1.00 0.00 C ATOM 665 CE2 PHE A 94 3.120 3.848 1.244 1.00 0.00 C ATOM 666 CZ PHE A 94 2.117 4.782 1.415 1.00 0.00 C ATOM 0 H PHE A 94 1.156 2.393 6.067 1.00 0.00 H new ATOM 0 HA PHE A 94 1.604 0.765 3.859 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.219 2.670 5.525 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.085 1.649 4.395 1.00 0.00 H new ATOM 0 HD1 PHE A 94 1.225 4.039 4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 94 4.226 2.258 2.137 1.00 0.00 H new ATOM 0 HE1 PHE A 94 0.648 5.576 2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 94 3.653 3.792 0.306 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.866 5.460 0.612 1.00 0.00 H new ATOM 676 N PRO A 95 3.338 -1.051 4.387 1.00 0.00 N ATOM 677 CA PRO A 95 4.037 -2.297 4.716 1.00 0.00 C ATOM 678 C PRO A 95 5.353 -2.048 5.445 1.00 0.00 C ATOM 679 O PRO A 95 5.831 -0.917 5.544 1.00 0.00 O ATOM 680 CB PRO A 95 4.296 -2.930 3.346 1.00 0.00 C ATOM 681 CG PRO A 95 4.315 -1.783 2.396 1.00 0.00 C ATOM 682 CD PRO A 95 3.337 -0.778 2.940 1.00 0.00 C ATOM 0 HA PRO A 95 3.454 -2.926 5.389 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.242 -3.471 3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.516 -3.646 3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.314 -1.354 2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.030 -2.102 1.393 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.648 0.244 2.724 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.345 -0.907 2.507 1.00 0.00 H new ATOM 690 N PRO A 96 5.955 -3.127 5.967 1.00 0.00 N ATOM 691 CA PRO A 96 7.225 -3.050 6.695 1.00 0.00 C ATOM 692 C PRO A 96 8.399 -2.717 5.780 1.00 0.00 C ATOM 693 O PRO A 96 9.290 -1.953 6.151 1.00 0.00 O ATOM 694 CB PRO A 96 7.385 -4.456 7.279 1.00 0.00 C ATOM 695 CG PRO A 96 6.599 -5.336 6.368 1.00 0.00 C ATOM 696 CD PRO A 96 5.443 -4.505 5.886 1.00 0.00 C ATOM 0 HA PRO A 96 7.217 -2.260 7.446 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.433 -4.755 7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 96 7.008 -4.506 8.300 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.210 -5.677 5.532 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.249 -6.226 6.891 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.156 -4.768 4.868 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.561 -4.643 6.511 1.00 0.00 H new ATOM 704 N SER A 97 8.393 -3.295 4.583 1.00 0.00 N ATOM 705 CA SER A 97 9.459 -3.061 3.616 1.00 0.00 C ATOM 706 C SER A 97 8.888 -2.602 2.278 1.00 0.00 C ATOM 707 O SER A 97 8.263 -3.380 1.557 1.00 0.00 O ATOM 708 CB SER A 97 10.287 -4.333 3.421 1.00 0.00 C ATOM 709 OG SER A 97 10.953 -4.697 4.617 1.00 0.00 O ATOM 0 H SER A 97 7.662 -3.929 4.260 1.00 0.00 H new ATOM 0 HA SER A 97 10.103 -2.273 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.638 -5.148 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.018 -4.177 2.627 1.00 0.00 H new ATOM 0 HG SER A 97 11.473 -5.514 4.466 1.00 0.00 H new