USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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= -3.25 K(o=-4.4,f=3.1) USER MOD Set 1.2: A 74 CYS SG : rot 180:sc= -0.71 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.474 K(o=-4.4,f=3.1) USER MOD Set 2.1: A 61 CYS SG : rot 139:sc= 0.463 USER MOD Set 2.2: A 66 CYS SG : rot -119:sc= 0.334 USER MOD Set 2.3: A 85 CYS SG : rot -172:sc= 0.593 USER MOD Set 2.4: A 88 CYS SG : rot -132:sc= -1.65 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0644 USER MOD Single : A 75 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.23) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.147) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -2.1! K(o=-2.1!,f=-0.11) USER MOD Single : A 92 ASN : amide:sc= -0.907 K(o=-0.91,f=-1.7) USER MOD Single : A 93 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.8) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 3.569 -1.865 -5.672 1.00 0.00 N ATOM 96 CA VAL A 59 3.238 -1.885 -4.252 1.00 0.00 C ATOM 97 C VAL A 59 1.748 -2.125 -4.039 1.00 0.00 C ATOM 98 O VAL A 59 0.934 -1.212 -4.182 1.00 0.00 O ATOM 99 CB VAL A 59 3.638 -0.566 -3.564 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.315 -0.619 -2.079 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.115 -0.276 -3.787 1.00 0.00 C ATOM 0 HA VAL A 59 3.802 -2.704 -3.807 1.00 0.00 H new ATOM 0 HB VAL A 59 3.061 0.245 -4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.605 0.321 -1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.245 -0.777 -1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.864 -1.439 -1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.381 0.659 -3.294 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.712 -1.088 -3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.312 -0.192 -4.856 1.00 0.00 H new ATOM 111 N LEU A 60 1.397 -3.359 -3.694 1.00 0.00 N ATOM 112 CA LEU A 60 0.003 -3.720 -3.459 1.00 0.00 C ATOM 113 C LEU A 60 -0.481 -3.178 -2.118 1.00 0.00 C ATOM 114 O LEU A 60 0.107 -3.459 -1.073 1.00 0.00 O ATOM 115 CB LEU A 60 -0.163 -5.240 -3.497 1.00 0.00 C ATOM 116 CG LEU A 60 -0.214 -5.875 -4.888 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.449 -5.408 -5.643 1.00 0.00 C ATOM 118 CD2 LEU A 60 1.049 -5.546 -5.671 1.00 0.00 C ATOM 0 H LEU A 60 2.058 -4.126 -3.571 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.601 -3.274 -4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.662 -5.690 -2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.080 -5.499 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.273 -6.957 -4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.468 -5.870 -6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.344 -5.695 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.421 -4.324 -5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.995 -6.006 -6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 60 1.139 -4.465 -5.779 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.918 -5.931 -5.138 1.00 0.00 H new ATOM 130 N CYS A 61 -1.559 -2.402 -2.154 1.00 0.00 N ATOM 131 CA CYS A 61 -2.125 -1.821 -0.943 1.00 0.00 C ATOM 132 C CYS A 61 -2.360 -2.894 0.116 1.00 0.00 C ATOM 133 O CYS A 61 -2.761 -4.015 -0.199 1.00 0.00 O ATOM 134 CB CYS A 61 -3.440 -1.106 -1.261 1.00 0.00 C ATOM 135 SG CYS A 61 -3.959 0.095 0.007 1.00 0.00 S ATOM 0 H CYS A 61 -2.058 -2.161 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.412 -1.097 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.339 -0.589 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.226 -1.851 -1.384 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.435 1.158 -0.571 1.00 0.00 H new ATOM 140 N SER A 62 -2.109 -2.543 1.373 1.00 0.00 N ATOM 141 CA SER A 62 -2.290 -3.476 2.479 1.00 0.00 C ATOM 142 C SER A 62 -3.606 -4.235 2.339 1.00 0.00 C ATOM 143 O SER A 62 -3.625 -5.466 2.306 1.00 0.00 O ATOM 144 CB SER A 62 -2.257 -2.730 3.814 1.00 0.00 C ATOM 145 OG SER A 62 -2.165 -3.635 4.901 1.00 0.00 O ATOM 0 H SER A 62 -1.779 -1.619 1.651 1.00 0.00 H new ATOM 0 HA SER A 62 -1.471 -4.195 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.407 -2.047 3.832 1.00 0.00 H new ATOM 0 HB3 SER A 62 -3.156 -2.123 3.917 1.00 0.00 H new ATOM 0 HG SER A 62 -2.144 -3.134 5.743 1.00 0.00 H new ATOM 151 N ARG A 63 -4.705 -3.492 2.257 1.00 0.00 N ATOM 152 CA ARG A 63 -6.026 -4.093 2.122 1.00 0.00 C ATOM 153 C ARG A 63 -6.087 -5.001 0.897 1.00 0.00 C ATOM 154 O ARG A 63 -5.560 -4.667 -0.165 1.00 0.00 O ATOM 155 CB ARG A 63 -7.097 -3.006 2.019 1.00 0.00 C ATOM 156 CG ARG A 63 -8.496 -3.495 2.355 1.00 0.00 C ATOM 157 CD ARG A 63 -9.523 -2.382 2.218 1.00 0.00 C ATOM 158 NE ARG A 63 -9.565 -1.528 3.402 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.590 -0.738 3.702 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.652 -0.694 2.909 1.00 0.00 N ATOM 161 NH2 ARG A 63 -10.554 0.010 4.798 1.00 0.00 N ATOM 0 H ARG A 63 -4.706 -2.472 2.282 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.216 -4.696 3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.837 -2.187 2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.096 -2.602 1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.762 -4.321 1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -8.512 -3.883 3.373 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.287 -1.777 1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.508 -2.817 2.049 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.764 -1.539 4.033 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.683 -1.268 2.066 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.438 -0.086 3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -9.739 -0.022 5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.341 0.616 5.028 1.00 0.00 H new ATOM 175 N THR A 64 -6.735 -6.152 1.051 1.00 0.00 N ATOM 176 CA THR A 64 -6.864 -7.108 -0.041 1.00 0.00 C ATOM 177 C THR A 64 -7.865 -6.621 -1.082 1.00 0.00 C ATOM 178 O THR A 64 -7.561 -6.568 -2.275 1.00 0.00 O ATOM 179 CB THR A 64 -7.307 -8.491 0.473 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.535 -8.373 1.200 1.00 0.00 O ATOM 181 CG2 THR A 64 -6.239 -9.104 1.367 1.00 0.00 C ATOM 0 H THR A 64 -7.178 -6.444 1.922 1.00 0.00 H new ATOM 0 HA THR A 64 -5.880 -7.198 -0.501 1.00 0.00 H new ATOM 0 HB THR A 64 -7.456 -9.143 -0.387 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.811 -9.257 1.522 1.00 0.00 H new ATOM 0 HG21 THR A 64 -6.574 -10.080 1.718 1.00 0.00 H new ATOM 0 HG22 THR A 64 -5.314 -9.220 0.802 1.00 0.00 H new ATOM 0 HG23 THR A 64 -6.062 -8.452 2.222 1.00 0.00 H new ATOM 189 N THR A 65 -9.062 -6.265 -0.626 1.00 0.00 N ATOM 190 CA THR A 65 -10.108 -5.783 -1.518 1.00 0.00 C ATOM 191 C THR A 65 -9.632 -4.579 -2.323 1.00 0.00 C ATOM 192 O THR A 65 -10.153 -4.296 -3.402 1.00 0.00 O ATOM 193 CB THR A 65 -11.378 -5.394 -0.737 1.00 0.00 C ATOM 194 OG1 THR A 65 -11.027 -4.609 0.408 1.00 0.00 O ATOM 195 CG2 THR A 65 -12.141 -6.633 -0.295 1.00 0.00 C ATOM 0 H THR A 65 -9.331 -6.302 0.357 1.00 0.00 H new ATOM 0 HA THR A 65 -10.345 -6.601 -2.198 1.00 0.00 H new ATOM 0 HB THR A 65 -12.019 -4.808 -1.396 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.839 -4.364 0.898 1.00 0.00 H new ATOM 0 HG21 THR A 65 -13.034 -6.334 0.254 1.00 0.00 H new ATOM 0 HG22 THR A 65 -12.431 -7.213 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 65 -11.506 -7.241 0.349 1.00 0.00 H new ATOM 203 N CYS A 66 -8.638 -3.874 -1.793 1.00 0.00 N ATOM 204 CA CYS A 66 -8.091 -2.700 -2.462 1.00 0.00 C ATOM 205 C CYS A 66 -6.966 -3.093 -3.416 1.00 0.00 C ATOM 206 O CYS A 66 -7.120 -3.022 -4.636 1.00 0.00 O ATOM 207 CB CYS A 66 -7.573 -1.695 -1.432 1.00 0.00 C ATOM 208 SG CYS A 66 -7.160 -0.063 -2.128 1.00 0.00 S ATOM 0 H CYS A 66 -8.195 -4.096 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.890 -2.237 -3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.326 -1.567 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.686 -2.108 -0.951 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.899 0.185 -1.934 1.00 0.00 H new ATOM 213 N ARG A 67 -5.837 -3.507 -2.852 1.00 0.00 N ATOM 214 CA ARG A 67 -4.686 -3.910 -3.651 1.00 0.00 C ATOM 215 C ARG A 67 -4.543 -3.023 -4.884 1.00 0.00 C ATOM 216 O ARG A 67 -4.296 -3.510 -5.987 1.00 0.00 O ATOM 217 CB ARG A 67 -4.821 -5.374 -4.076 1.00 0.00 C ATOM 218 CG ARG A 67 -4.738 -6.354 -2.917 1.00 0.00 C ATOM 219 CD ARG A 67 -3.296 -6.641 -2.532 1.00 0.00 C ATOM 220 NE ARG A 67 -3.194 -7.733 -1.568 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.071 -8.402 -1.331 1.00 0.00 C ATOM 222 NH1 ARG A 67 -0.960 -8.092 -1.985 1.00 0.00 N ATOM 223 NH2 ARG A 67 -2.057 -9.383 -0.438 1.00 0.00 N ATOM 0 H ARG A 67 -5.694 -3.572 -1.844 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.792 -3.797 -3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.774 -5.509 -4.587 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.037 -5.608 -4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.271 -5.948 -2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.235 -7.285 -3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.725 -6.892 -3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.848 -5.742 -2.110 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.031 -7.997 -1.048 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -0.966 -7.338 -2.672 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.099 -8.607 -1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.909 -9.625 0.068 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.194 -9.896 -0.257 1.00 0.00 H new ATOM 237 N ALA A 68 -4.700 -1.718 -4.689 1.00 0.00 N ATOM 238 CA ALA A 68 -4.587 -0.762 -5.784 1.00 0.00 C ATOM 239 C ALA A 68 -3.134 -0.361 -6.014 1.00 0.00 C ATOM 240 O ALA A 68 -2.606 0.516 -5.330 1.00 0.00 O ATOM 241 CB ALA A 68 -5.438 0.467 -5.502 1.00 0.00 C ATOM 0 H ALA A 68 -4.906 -1.298 -3.782 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.952 -1.242 -6.692 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.344 1.172 -6.328 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.481 0.170 -5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.099 0.940 -4.580 1.00 0.00 H new ATOM 247 N VAL A 69 -2.492 -1.009 -6.981 1.00 0.00 N ATOM 248 CA VAL A 69 -1.099 -0.718 -7.302 1.00 0.00 C ATOM 249 C VAL A 69 -0.777 0.753 -7.068 1.00 0.00 C ATOM 250 O VAL A 69 -1.636 1.621 -7.224 1.00 0.00 O ATOM 251 CB VAL A 69 -0.773 -1.078 -8.763 1.00 0.00 C ATOM 252 CG1 VAL A 69 -0.469 -2.563 -8.893 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.921 -0.679 -9.678 1.00 0.00 C ATOM 0 H VAL A 69 -2.914 -1.739 -7.556 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.487 -1.330 -6.640 1.00 0.00 H new ATOM 0 HB VAL A 69 0.114 -0.522 -9.066 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -0.241 -2.798 -9.933 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.387 -2.815 -8.268 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -1.335 -3.141 -8.572 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.674 -0.941 -10.707 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -2.826 -1.206 -9.377 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.086 0.396 -9.607 1.00 0.00 H new ATOM 263 N LEU A 70 0.468 1.027 -6.693 1.00 0.00 N ATOM 264 CA LEU A 70 0.906 2.395 -6.438 1.00 0.00 C ATOM 265 C LEU A 70 0.855 3.231 -7.713 1.00 0.00 C ATOM 266 O LEU A 70 1.529 2.924 -8.695 1.00 0.00 O ATOM 267 CB LEU A 70 2.326 2.399 -5.869 1.00 0.00 C ATOM 268 CG LEU A 70 2.920 3.773 -5.556 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.368 4.308 -4.244 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.439 3.698 -5.507 1.00 0.00 C ATOM 0 H LEU A 70 1.191 0.321 -6.559 1.00 0.00 H new ATOM 0 HA LEU A 70 0.227 2.837 -5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.331 1.806 -4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.982 1.895 -6.579 1.00 0.00 H new ATOM 0 HG LEU A 70 2.635 4.461 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.802 5.286 -4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.284 4.400 -4.316 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.621 3.622 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.845 4.685 -5.283 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.744 2.996 -4.731 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.818 3.360 -6.472 1.00 0.00 H new ATOM 282 N ASN A 71 0.051 4.289 -7.689 1.00 0.00 N ATOM 283 CA ASN A 71 -0.087 5.170 -8.843 1.00 0.00 C ATOM 284 C ASN A 71 0.373 6.585 -8.505 1.00 0.00 C ATOM 285 O ASN A 71 0.471 6.971 -7.340 1.00 0.00 O ATOM 286 CB ASN A 71 -1.541 5.195 -9.321 1.00 0.00 C ATOM 287 CG ASN A 71 -2.525 4.967 -8.190 1.00 0.00 C ATOM 288 OD1 ASN A 71 -3.005 3.852 -7.985 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.830 6.026 -7.449 1.00 0.00 N ATOM 0 H ASN A 71 -0.515 4.557 -6.884 1.00 0.00 H new ATOM 0 HA ASN A 71 0.545 4.783 -9.642 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -1.749 6.156 -9.792 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -1.683 4.429 -10.083 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.486 5.934 -6.674 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.408 6.931 -7.655 1.00 0.00 H new ATOM 296 N PRO A 72 0.662 7.377 -9.548 1.00 0.00 N ATOM 297 CA PRO A 72 1.116 8.762 -9.388 1.00 0.00 C ATOM 298 C PRO A 72 0.011 9.678 -8.872 1.00 0.00 C ATOM 299 O PRO A 72 0.213 10.883 -8.715 1.00 0.00 O ATOM 300 CB PRO A 72 1.528 9.167 -10.805 1.00 0.00 C ATOM 301 CG PRO A 72 0.726 8.285 -11.699 1.00 0.00 C ATOM 302 CD PRO A 72 0.569 6.983 -10.964 1.00 0.00 C ATOM 0 HA PRO A 72 1.919 8.845 -8.656 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.316 10.219 -10.993 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.597 9.024 -10.963 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.245 8.730 -11.917 1.00 0.00 H new ATOM 0 HG3 PRO A 72 1.230 8.136 -12.654 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.387 6.508 -11.187 1.00 0.00 H new ATOM 0 HD3 PRO A 72 1.349 6.272 -11.235 1.00 0.00 H new ATOM 310 N LEU A 73 -1.156 9.100 -8.610 1.00 0.00 N ATOM 311 CA LEU A 73 -2.293 9.865 -8.111 1.00 0.00 C ATOM 312 C LEU A 73 -2.329 9.856 -6.587 1.00 0.00 C ATOM 313 O LEU A 73 -2.815 10.799 -5.961 1.00 0.00 O ATOM 314 CB LEU A 73 -3.600 9.294 -8.667 1.00 0.00 C ATOM 315 CG LEU A 73 -3.742 9.303 -10.189 1.00 0.00 C ATOM 316 CD1 LEU A 73 -4.604 8.139 -10.652 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.329 10.625 -10.663 1.00 0.00 C ATOM 0 H LEU A 73 -1.340 8.104 -8.735 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.181 10.896 -8.447 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.701 8.266 -8.319 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.430 9.858 -8.241 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.750 9.191 -10.627 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.694 8.162 -11.738 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.143 7.200 -10.346 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.595 8.219 -10.204 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.423 10.613 -11.749 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.313 10.768 -10.215 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.673 11.442 -10.365 1.00 0.00 H new ATOM 329 N CYS A 74 -1.810 8.786 -5.994 1.00 0.00 N ATOM 330 CA CYS A 74 -1.782 8.655 -4.542 1.00 0.00 C ATOM 331 C CYS A 74 -0.975 9.784 -3.910 1.00 0.00 C ATOM 332 O CYS A 74 -0.021 10.286 -4.504 1.00 0.00 O ATOM 333 CB CYS A 74 -1.188 7.303 -4.143 1.00 0.00 C ATOM 334 SG CYS A 74 -2.258 5.891 -4.506 1.00 0.00 S ATOM 0 H CYS A 74 -1.403 7.997 -6.497 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.807 8.716 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.238 7.168 -4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.970 7.315 -3.075 1.00 0.00 H new ATOM 0 HG CYS A 74 -1.669 4.793 -4.135 1.00 0.00 H new ATOM 340 N GLN A 75 -1.366 10.180 -2.702 1.00 0.00 N ATOM 341 CA GLN A 75 -0.680 11.252 -1.991 1.00 0.00 C ATOM 342 C GLN A 75 0.466 10.701 -1.150 1.00 0.00 C ATOM 343 O GLN A 75 0.253 10.193 -0.049 1.00 0.00 O ATOM 344 CB GLN A 75 -1.663 12.013 -1.100 1.00 0.00 C ATOM 345 CG GLN A 75 -2.740 12.754 -1.876 1.00 0.00 C ATOM 346 CD GLN A 75 -3.932 11.876 -2.204 1.00 0.00 C ATOM 347 OE1 GLN A 75 -4.633 11.402 -1.310 1.00 0.00 O ATOM 348 NE2 GLN A 75 -4.168 11.655 -3.492 1.00 0.00 N ATOM 0 H GLN A 75 -2.154 9.775 -2.196 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.266 11.938 -2.731 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.138 11.311 -0.415 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.110 12.727 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -3.075 13.613 -1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.314 13.142 -2.801 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.561 12.068 -4.200 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -4.956 11.072 -3.773 1.00 0.00 H new ATOM 357 N VAL A 76 1.683 10.804 -1.675 1.00 0.00 N ATOM 358 CA VAL A 76 2.863 10.317 -0.972 1.00 0.00 C ATOM 359 C VAL A 76 3.792 11.466 -0.595 1.00 0.00 C ATOM 360 O VAL A 76 3.964 12.415 -1.360 1.00 0.00 O ATOM 361 CB VAL A 76 3.644 9.298 -1.824 1.00 0.00 C ATOM 362 CG1 VAL A 76 4.089 9.928 -3.135 1.00 0.00 C ATOM 363 CG2 VAL A 76 4.837 8.760 -1.049 1.00 0.00 C ATOM 0 H VAL A 76 1.877 11.221 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 76 2.510 9.826 -0.065 1.00 0.00 H new ATOM 0 HB VAL A 76 2.984 8.462 -2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.639 9.194 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 76 3.214 10.260 -3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 76 4.733 10.783 -2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 76 5.377 8.042 -1.665 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.501 9.583 -0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 76 4.489 8.269 -0.140 1.00 0.00 H new ATOM 373 N ASP A 77 4.390 11.372 0.587 1.00 0.00 N ATOM 374 CA ASP A 77 5.304 12.403 1.066 1.00 0.00 C ATOM 375 C ASP A 77 6.719 11.851 1.211 1.00 0.00 C ATOM 376 O ASP A 77 7.171 11.559 2.319 1.00 0.00 O ATOM 377 CB ASP A 77 4.821 12.962 2.405 1.00 0.00 C ATOM 378 CG ASP A 77 5.298 14.380 2.647 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.822 15.294 1.941 1.00 0.00 O ATOM 380 OD2 ASP A 77 6.147 14.577 3.541 1.00 0.00 O ATOM 0 H ASP A 77 4.259 10.592 1.232 1.00 0.00 H new ATOM 0 HA ASP A 77 5.321 13.208 0.331 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.732 12.939 2.433 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.175 12.320 3.212 1.00 0.00 H new ATOM 385 N TYR A 78 7.411 11.708 0.087 1.00 0.00 N ATOM 386 CA TYR A 78 8.773 11.187 0.089 1.00 0.00 C ATOM 387 C TYR A 78 9.529 11.644 1.333 1.00 0.00 C ATOM 388 O TYR A 78 10.399 10.935 1.839 1.00 0.00 O ATOM 389 CB TYR A 78 9.517 11.641 -1.168 1.00 0.00 C ATOM 390 CG TYR A 78 8.665 11.618 -2.417 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.079 10.439 -2.862 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.444 12.777 -3.152 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.301 10.414 -4.002 1.00 0.00 C ATOM 394 CE2 TYR A 78 7.666 12.761 -4.293 1.00 0.00 C ATOM 395 CZ TYR A 78 7.097 11.577 -4.715 1.00 0.00 C ATOM 396 OH TYR A 78 6.321 11.557 -5.851 1.00 0.00 O ATOM 0 H TYR A 78 7.052 11.945 -0.838 1.00 0.00 H new ATOM 0 HA TYR A 78 8.718 10.098 0.098 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.892 12.653 -1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.385 10.999 -1.318 1.00 0.00 H new ATOM 0 HD1 TYR A 78 8.235 9.526 -2.306 1.00 0.00 H new ATOM 0 HD2 TYR A 78 8.888 13.706 -2.825 1.00 0.00 H new ATOM 0 HE1 TYR A 78 6.854 9.488 -4.334 1.00 0.00 H new ATOM 0 HE2 TYR A 78 7.504 13.671 -4.852 1.00 0.00 H new ATOM 0 HH TYR A 78 6.277 12.458 -6.233 1.00 0.00 H new ATOM 406 N ARG A 79 9.190 12.832 1.821 1.00 0.00 N ATOM 407 CA ARG A 79 9.836 13.385 3.005 1.00 0.00 C ATOM 408 C ARG A 79 9.538 12.532 4.235 1.00 0.00 C ATOM 409 O ARG A 79 10.450 12.111 4.946 1.00 0.00 O ATOM 410 CB ARG A 79 9.369 14.822 3.244 1.00 0.00 C ATOM 411 CG ARG A 79 9.956 15.824 2.263 1.00 0.00 C ATOM 412 CD ARG A 79 10.053 17.212 2.875 1.00 0.00 C ATOM 413 NE ARG A 79 10.571 18.194 1.927 1.00 0.00 N ATOM 414 CZ ARG A 79 9.817 18.815 1.026 1.00 0.00 C ATOM 415 NH1 ARG A 79 8.519 18.557 0.953 1.00 0.00 N ATOM 416 NH2 ARG A 79 10.362 19.696 0.197 1.00 0.00 N ATOM 0 H ARG A 79 8.471 13.431 1.415 1.00 0.00 H new ATOM 0 HA ARG A 79 10.912 13.384 2.834 1.00 0.00 H new ATOM 0 HB2 ARG A 79 8.281 14.857 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 79 9.638 15.119 4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.947 15.492 1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.337 15.863 1.367 1.00 0.00 H new ATOM 0 HD2 ARG A 79 9.068 17.526 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 79 10.701 17.177 3.751 1.00 0.00 H new ATOM 0 HE ARG A 79 11.566 18.416 1.958 1.00 0.00 H new ATOM 0 HH11 ARG A 79 8.097 17.881 1.589 1.00 0.00 H new ATOM 0 HH12 ARG A 79 7.942 19.035 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 79 11.361 19.897 0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 79 9.782 20.172 -0.494 1.00 0.00 H new ATOM 430 N ALA A 80 8.256 12.281 4.479 1.00 0.00 N ATOM 431 CA ALA A 80 7.838 11.478 5.621 1.00 0.00 C ATOM 432 C ALA A 80 7.713 10.006 5.241 1.00 0.00 C ATOM 433 O ALA A 80 7.044 9.232 5.925 1.00 0.00 O ATOM 434 CB ALA A 80 6.519 11.995 6.176 1.00 0.00 C ATOM 0 H ALA A 80 7.489 12.623 3.900 1.00 0.00 H new ATOM 0 HA ALA A 80 8.603 11.564 6.393 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.219 11.386 7.029 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.639 13.030 6.494 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.752 11.940 5.403 1.00 0.00 H new ATOM 440 N LYS A 81 8.360 9.627 4.144 1.00 0.00 N ATOM 441 CA LYS A 81 8.323 8.248 3.672 1.00 0.00 C ATOM 442 C LYS A 81 6.967 7.610 3.961 1.00 0.00 C ATOM 443 O LYS A 81 6.891 6.521 4.531 1.00 0.00 O ATOM 444 CB LYS A 81 9.434 7.430 4.334 1.00 0.00 C ATOM 445 CG LYS A 81 10.832 7.847 3.909 1.00 0.00 C ATOM 446 CD LYS A 81 11.870 7.454 4.946 1.00 0.00 C ATOM 447 CE LYS A 81 12.377 6.038 4.719 1.00 0.00 C ATOM 448 NZ LYS A 81 11.525 5.027 5.404 1.00 0.00 N ATOM 0 H LYS A 81 8.916 10.256 3.565 1.00 0.00 H new ATOM 0 HA LYS A 81 8.479 8.256 2.593 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.349 7.526 5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.290 6.376 4.095 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.077 7.383 2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.860 8.926 3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.707 8.152 4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.437 7.531 5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.401 5.828 3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 81 13.401 5.956 5.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 12.042 4.127 5.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 11.285 5.364 6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 10.651 4.882 4.859 1.00 0.00 H new ATOM 462 N LEU A 82 5.900 8.294 3.564 1.00 0.00 N ATOM 463 CA LEU A 82 4.547 7.794 3.779 1.00 0.00 C ATOM 464 C LEU A 82 3.687 7.997 2.535 1.00 0.00 C ATOM 465 O LEU A 82 3.650 9.087 1.966 1.00 0.00 O ATOM 466 CB LEU A 82 3.906 8.498 4.976 1.00 0.00 C ATOM 467 CG LEU A 82 4.114 7.832 6.337 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.718 8.778 7.460 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.321 6.537 6.423 1.00 0.00 C ATOM 0 H LEU A 82 5.946 9.197 3.091 1.00 0.00 H new ATOM 0 HA LEU A 82 4.610 6.725 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.298 9.514 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.834 8.579 4.793 1.00 0.00 H new ATOM 0 HG LEU A 82 5.172 7.594 6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.873 8.287 8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.330 9.679 7.410 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.667 9.047 7.355 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.481 6.077 7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.260 6.751 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.653 5.854 5.641 1.00 0.00 H new ATOM 481 N TRP A 83 2.997 6.940 2.121 1.00 0.00 N ATOM 482 CA TRP A 83 2.136 7.003 0.946 1.00 0.00 C ATOM 483 C TRP A 83 0.696 6.654 1.307 1.00 0.00 C ATOM 484 O TRP A 83 0.436 5.632 1.940 1.00 0.00 O ATOM 485 CB TRP A 83 2.647 6.054 -0.138 1.00 0.00 C ATOM 486 CG TRP A 83 2.471 4.606 0.208 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.223 3.875 1.083 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.480 3.715 -0.314 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.760 2.583 1.136 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.691 2.459 0.289 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.434 3.855 -1.230 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.894 1.353 0.002 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.355 2.757 -1.514 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.122 1.519 -0.899 1.00 0.00 C ATOM 0 H TRP A 83 3.017 6.030 2.581 1.00 0.00 H new ATOM 0 HA TRP A 83 2.158 8.024 0.565 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.123 6.263 -1.071 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.704 6.252 -0.315 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.059 4.257 1.650 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.149 1.837 1.713 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.246 4.805 -1.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 1.072 0.398 0.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.165 2.854 -2.222 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.757 0.680 -1.141 1.00 0.00 H new ATOM 505 N ALA A 84 -0.236 7.510 0.900 1.00 0.00 N ATOM 506 CA ALA A 84 -1.649 7.290 1.179 1.00 0.00 C ATOM 507 C ALA A 84 -2.394 6.846 -0.075 1.00 0.00 C ATOM 508 O ALA A 84 -2.099 7.304 -1.180 1.00 0.00 O ATOM 509 CB ALA A 84 -2.278 8.553 1.749 1.00 0.00 C ATOM 0 H ALA A 84 -0.037 8.362 0.376 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.727 6.493 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.334 8.374 1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.771 8.826 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.180 9.365 1.029 1.00 0.00 H new ATOM 515 N CYS A 85 -3.360 5.951 0.101 1.00 0.00 N ATOM 516 CA CYS A 85 -4.147 5.443 -1.016 1.00 0.00 C ATOM 517 C CYS A 85 -5.158 6.485 -1.487 1.00 0.00 C ATOM 518 O CYS A 85 -5.637 7.299 -0.700 1.00 0.00 O ATOM 519 CB CYS A 85 -4.872 4.158 -0.614 1.00 0.00 C ATOM 520 SG CYS A 85 -5.307 3.080 -2.016 1.00 0.00 S ATOM 0 H CYS A 85 -3.617 5.562 1.008 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.466 5.225 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -4.242 3.599 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.782 4.421 -0.075 1.00 0.00 H new ATOM 0 HG CYS A 85 -6.062 2.108 -1.598 1.00 0.00 H new ATOM 525 N ASN A 86 -5.476 6.451 -2.777 1.00 0.00 N ATOM 526 CA ASN A 86 -6.430 7.392 -3.354 1.00 0.00 C ATOM 527 C ASN A 86 -7.844 6.819 -3.326 1.00 0.00 C ATOM 528 O ASN A 86 -8.818 7.530 -3.573 1.00 0.00 O ATOM 529 CB ASN A 86 -6.035 7.734 -4.791 1.00 0.00 C ATOM 530 CG ASN A 86 -6.388 6.628 -5.767 1.00 0.00 C ATOM 531 OD1 ASN A 86 -7.454 6.645 -6.383 1.00 0.00 O ATOM 532 ND2 ASN A 86 -5.492 5.658 -5.912 1.00 0.00 N ATOM 0 H ASN A 86 -5.088 5.783 -3.442 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.414 8.302 -2.754 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.535 8.654 -5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.963 7.925 -4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -5.675 4.887 -6.554 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -4.621 5.684 -5.381 1.00 0.00 H new ATOM 539 N PHE A 87 -7.948 5.529 -3.023 1.00 0.00 N ATOM 540 CA PHE A 87 -9.242 4.860 -2.963 1.00 0.00 C ATOM 541 C PHE A 87 -9.652 4.596 -1.517 1.00 0.00 C ATOM 542 O PHE A 87 -10.518 5.278 -0.971 1.00 0.00 O ATOM 543 CB PHE A 87 -9.196 3.543 -3.741 1.00 0.00 C ATOM 544 CG PHE A 87 -8.909 3.721 -5.205 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.883 4.210 -6.061 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.666 3.400 -5.725 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.622 4.374 -7.408 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.399 3.562 -7.071 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.378 4.051 -7.913 1.00 0.00 C ATOM 0 H PHE A 87 -7.152 4.926 -2.815 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.984 5.517 -3.418 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -8.432 2.899 -3.305 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -10.150 3.029 -3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.857 4.466 -5.671 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.896 3.018 -5.071 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.390 4.754 -8.065 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.426 3.307 -7.464 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.171 4.181 -8.965 1.00 0.00 H new ATOM 559 N CYS A 88 -9.022 3.600 -0.903 1.00 0.00 N ATOM 560 CA CYS A 88 -9.319 3.242 0.478 1.00 0.00 C ATOM 561 C CYS A 88 -8.836 4.327 1.437 1.00 0.00 C ATOM 562 O CYS A 88 -9.273 4.395 2.586 1.00 0.00 O ATOM 563 CB CYS A 88 -8.666 1.905 0.834 1.00 0.00 C ATOM 564 SG CYS A 88 -6.867 2.005 1.105 1.00 0.00 S ATOM 0 H CYS A 88 -8.302 3.026 -1.341 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.400 3.148 0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -9.137 1.511 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.863 1.192 0.033 1.00 0.00 H new ATOM 0 HG CYS A 88 -6.275 1.057 0.442 1.00 0.00 H new ATOM 569 N TYR A 89 -7.933 5.174 0.956 1.00 0.00 N ATOM 570 CA TYR A 89 -7.389 6.255 1.769 1.00 0.00 C ATOM 571 C TYR A 89 -6.716 5.706 3.024 1.00 0.00 C ATOM 572 O TYR A 89 -6.945 6.197 4.129 1.00 0.00 O ATOM 573 CB TYR A 89 -8.496 7.236 2.159 1.00 0.00 C ATOM 574 CG TYR A 89 -8.924 8.145 1.029 1.00 0.00 C ATOM 575 CD1 TYR A 89 -8.025 9.026 0.442 1.00 0.00 C ATOM 576 CD2 TYR A 89 -10.228 8.123 0.550 1.00 0.00 C ATOM 577 CE1 TYR A 89 -8.412 9.859 -0.590 1.00 0.00 C ATOM 578 CE2 TYR A 89 -10.623 8.952 -0.483 1.00 0.00 C ATOM 579 CZ TYR A 89 -9.712 9.818 -1.049 1.00 0.00 C ATOM 580 OH TYR A 89 -10.102 10.646 -2.077 1.00 0.00 O ATOM 0 H TYR A 89 -7.562 5.133 0.007 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.640 6.780 1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.361 6.674 2.510 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -8.152 7.846 2.994 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.006 9.060 0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -10.945 7.447 0.992 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.700 10.539 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -11.640 8.921 -0.845 1.00 0.00 H new ATOM 0 HH TYR A 89 -11.048 10.491 -2.281 1.00 0.00 H new ATOM 590 N GLN A 90 -5.884 4.686 2.843 1.00 0.00 N ATOM 591 CA GLN A 90 -5.177 4.070 3.959 1.00 0.00 C ATOM 592 C GLN A 90 -3.686 4.386 3.901 1.00 0.00 C ATOM 593 O GLN A 90 -3.015 4.083 2.914 1.00 0.00 O ATOM 594 CB GLN A 90 -5.389 2.555 3.952 1.00 0.00 C ATOM 595 CG GLN A 90 -4.619 1.827 5.042 1.00 0.00 C ATOM 596 CD GLN A 90 -4.992 2.299 6.434 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.975 1.840 7.015 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.205 3.221 6.977 1.00 0.00 N ATOM 0 H GLN A 90 -5.683 4.269 1.934 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.582 4.482 4.883 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.452 2.345 4.068 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.090 2.159 2.981 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.808 0.757 4.962 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.550 1.974 4.887 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -3.400 3.574 6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -4.406 3.576 7.912 1.00 0.00 H new ATOM 607 N ARG A 91 -3.173 4.997 4.964 1.00 0.00 N ATOM 608 CA ARG A 91 -1.762 5.356 5.032 1.00 0.00 C ATOM 609 C ARG A 91 -0.899 4.123 5.285 1.00 0.00 C ATOM 610 O ARG A 91 -1.151 3.357 6.213 1.00 0.00 O ATOM 611 CB ARG A 91 -1.530 6.389 6.137 1.00 0.00 C ATOM 612 CG ARG A 91 -1.721 7.825 5.678 1.00 0.00 C ATOM 613 CD ARG A 91 -1.743 8.788 6.854 1.00 0.00 C ATOM 614 NE ARG A 91 -2.533 9.983 6.569 1.00 0.00 N ATOM 615 CZ ARG A 91 -2.763 10.942 7.460 1.00 0.00 C ATOM 616 NH1 ARG A 91 -2.265 10.846 8.685 1.00 0.00 N ATOM 617 NH2 ARG A 91 -3.491 11.999 7.125 1.00 0.00 N ATOM 0 H ARG A 91 -3.714 5.254 5.790 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.476 5.788 4.073 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.213 6.186 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.518 6.272 6.525 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -0.916 8.100 4.996 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.654 7.909 5.120 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -2.153 8.283 7.729 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -0.723 9.079 7.103 1.00 0.00 H new ATOM 0 HE ARG A 91 -2.930 10.087 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -1.704 10.035 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -2.443 11.583 9.367 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.875 12.076 6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -3.667 12.735 7.809 1.00 0.00 H new ATOM 631 N ASN A 92 0.119 3.939 4.450 1.00 0.00 N ATOM 632 CA ASN A 92 1.018 2.799 4.582 1.00 0.00 C ATOM 633 C ASN A 92 2.474 3.236 4.447 1.00 0.00 C ATOM 634 O ASN A 92 2.761 4.324 3.950 1.00 0.00 O ATOM 635 CB ASN A 92 0.692 1.741 3.526 1.00 0.00 C ATOM 636 CG ASN A 92 -0.801 1.566 3.325 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.483 0.958 4.150 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.316 2.099 2.223 1.00 0.00 N ATOM 0 H ASN A 92 0.341 4.564 3.676 1.00 0.00 H new ATOM 0 HA ASN A 92 0.876 2.369 5.574 1.00 0.00 H new ATOM 0 HB2 ASN A 92 1.153 2.023 2.579 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.130 0.788 3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.314 2.013 2.033 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.713 2.595 1.566 1.00 0.00 H new ATOM 645 N GLN A 93 3.387 2.379 4.894 1.00 0.00 N ATOM 646 CA GLN A 93 4.812 2.677 4.823 1.00 0.00 C ATOM 647 C GLN A 93 5.440 2.043 3.586 1.00 0.00 C ATOM 648 O GLN A 93 5.017 0.976 3.140 1.00 0.00 O ATOM 649 CB GLN A 93 5.522 2.178 6.083 1.00 0.00 C ATOM 650 CG GLN A 93 5.577 3.208 7.199 1.00 0.00 C ATOM 651 CD GLN A 93 6.534 4.345 6.899 1.00 0.00 C ATOM 652 OE1 GLN A 93 7.363 4.250 5.993 1.00 0.00 O ATOM 653 NE2 GLN A 93 6.425 5.428 7.659 1.00 0.00 N ATOM 0 H GLN A 93 3.165 1.474 5.309 1.00 0.00 H new ATOM 0 HA GLN A 93 4.928 3.758 4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.012 1.286 6.448 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.538 1.881 5.824 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.578 3.613 7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 93 5.879 2.719 8.125 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.724 5.463 8.399 1.00 0.00 H new ATOM 0 HE22 GLN A 93 7.043 6.225 7.503 1.00 0.00 H new ATOM 662 N PHE A 94 6.452 2.706 3.037 1.00 0.00 N ATOM 663 CA PHE A 94 7.138 2.208 1.850 1.00 0.00 C ATOM 664 C PHE A 94 7.583 0.761 2.046 1.00 0.00 C ATOM 665 O PHE A 94 7.844 0.311 3.162 1.00 0.00 O ATOM 666 CB PHE A 94 8.349 3.086 1.528 1.00 0.00 C ATOM 667 CG PHE A 94 7.986 4.395 0.887 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.405 5.409 1.632 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.226 4.611 -0.460 1.00 0.00 C ATOM 670 CE1 PHE A 94 7.071 6.615 1.045 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.894 5.815 -1.053 1.00 0.00 C ATOM 672 CZ PHE A 94 7.314 6.818 -0.299 1.00 0.00 C ATOM 0 H PHE A 94 6.815 3.589 3.395 1.00 0.00 H new ATOM 0 HA PHE A 94 6.439 2.245 1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.901 3.281 2.447 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.019 2.539 0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.211 5.255 2.683 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.678 3.830 -1.054 1.00 0.00 H new ATOM 0 HE1 PHE A 94 6.620 7.398 1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 94 8.088 5.972 -2.104 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.051 7.759 -0.760 1.00 0.00 H new ATOM 682 N PRO A 95 7.671 0.014 0.935 1.00 0.00 N ATOM 683 CA PRO A 95 8.083 -1.392 0.958 1.00 0.00 C ATOM 684 C PRO A 95 9.559 -1.558 1.304 1.00 0.00 C ATOM 685 O PRO A 95 10.327 -0.596 1.333 1.00 0.00 O ATOM 686 CB PRO A 95 7.813 -1.864 -0.473 1.00 0.00 C ATOM 687 CG PRO A 95 7.887 -0.627 -1.300 1.00 0.00 C ATOM 688 CD PRO A 95 7.374 0.485 -0.428 1.00 0.00 C ATOM 0 HA PRO A 95 7.547 -1.961 1.718 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.551 -2.599 -0.793 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.835 -2.338 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.911 -0.432 -1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.284 -0.725 -2.203 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.874 1.429 -0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.306 0.649 -0.573 1.00 0.00 H new ATOM 696 N PRO A 96 9.968 -2.807 1.573 1.00 0.00 N ATOM 697 CA PRO A 96 11.356 -3.128 1.921 1.00 0.00 C ATOM 698 C PRO A 96 12.302 -2.968 0.736 1.00 0.00 C ATOM 699 O PRO A 96 13.483 -2.666 0.909 1.00 0.00 O ATOM 700 CB PRO A 96 11.283 -4.594 2.353 1.00 0.00 C ATOM 701 CG PRO A 96 10.089 -5.138 1.648 1.00 0.00 C ATOM 702 CD PRO A 96 9.108 -4.002 1.557 1.00 0.00 C ATOM 0 HA PRO A 96 11.748 -2.462 2.690 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.188 -5.134 2.074 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.179 -4.683 3.434 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.355 -5.504 0.656 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.663 -5.979 2.195 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.513 -4.057 0.645 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.410 -4.006 2.394 1.00 0.00 H new ATOM 710 N SER A 97 11.776 -3.172 -0.468 1.00 0.00 N ATOM 711 CA SER A 97 12.576 -3.053 -1.681 1.00 0.00 C ATOM 712 C SER A 97 11.909 -2.114 -2.682 1.00 0.00 C ATOM 713 O SER A 97 11.113 -2.543 -3.518 1.00 0.00 O ATOM 714 CB SER A 97 12.784 -4.429 -2.317 1.00 0.00 C ATOM 715 OG SER A 97 13.825 -4.395 -3.277 1.00 0.00 O ATOM 0 H SER A 97 10.800 -3.420 -0.629 1.00 0.00 H new ATOM 0 HA SER A 97 13.545 -2.636 -1.408 1.00 0.00 H new ATOM 0 HB2 SER A 97 13.023 -5.158 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.859 -4.758 -2.791 1.00 0.00 H new ATOM 0 HG SER A 97 13.939 -5.287 -3.668 1.00 0.00 H new ATOM 721 N TYR A 98 12.239 -0.831 -2.589 1.00 0.00 N ATOM 722 CA TYR A 98 11.671 0.171 -3.484 1.00 0.00 C ATOM 723 C TYR A 98 12.758 0.818 -4.337 1.00 0.00 C ATOM 724 O TYR A 98 12.709 2.015 -4.621 1.00 0.00 O ATOM 725 CB TYR A 98 10.932 1.242 -2.680 1.00 0.00 C ATOM 726 CG TYR A 98 11.826 2.361 -2.195 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.720 2.158 -1.151 1.00 0.00 C ATOM 728 CD2 TYR A 98 11.777 3.620 -2.781 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.539 3.177 -0.704 1.00 0.00 C ATOM 730 CE2 TYR A 98 12.594 4.644 -2.341 1.00 0.00 C ATOM 731 CZ TYR A 98 13.473 4.418 -1.303 1.00 0.00 C ATOM 732 OH TYR A 98 14.286 5.436 -0.861 1.00 0.00 O ATOM 0 H TYR A 98 12.897 -0.460 -1.903 1.00 0.00 H new ATOM 0 HA TYR A 98 10.964 -0.329 -4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.138 1.664 -3.297 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.453 0.773 -1.821 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.776 1.187 -0.681 1.00 0.00 H new ATOM 0 HD2 TYR A 98 11.089 3.801 -3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.227 3.003 0.110 1.00 0.00 H new ATOM 0 HE2 TYR A 98 12.544 5.617 -2.808 1.00 0.00 H new ATOM 0 HH TYR A 98 14.116 6.244 -1.389 1.00 0.00 H new