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= 0.109 K(o=0.55,f=-5.7!) USER MOD Set 1.2: A 74 CYS SG : rot 75:sc= 0.0326 USER MOD Set 1.3: A 86 ASN : amide:sc= 0.408 K(o=0.55,f=-3.8!) USER MOD Set 2.1: A 61 CYS SG : rot 133:sc= 0.769 USER MOD Set 2.2: A 66 CYS SG : rot -110:sc= -0.778 USER MOD Set 2.3: A 85 CYS SG : rot -174:sc= 0.475 USER MOD Set 2.4: A 88 CYS SG : rot -133:sc= -2.18 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -120:sc= -0.33 USER MOD Single : A 75 GLN : amide:sc=-0.00767 K(o=-0.0077,f=-1.2) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 160:sc= -0.0577 (180deg=-0.378) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN : amide:sc= -0.842 K(o=-0.84,f=0) USER MOD Single : A 92 ASN : amide:sc= -1.15 X(o=-1.1,f=-0.86) 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 Single : A 98 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 4.176 -2.077 -5.976 1.00 0.00 N ATOM 96 CA VAL A 59 3.768 -1.820 -4.600 1.00 0.00 C ATOM 97 C VAL A 59 2.261 -1.979 -4.435 1.00 0.00 C ATOM 98 O VAL A 59 1.497 -1.042 -4.673 1.00 0.00 O ATOM 99 CB VAL A 59 4.177 -0.405 -4.149 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.714 -0.145 -2.723 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.682 -0.221 -4.272 1.00 0.00 C ATOM 0 HA VAL A 59 4.278 -2.554 -3.976 1.00 0.00 H new ATOM 0 HB VAL A 59 3.691 0.321 -4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.012 0.859 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.629 -0.233 -2.671 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.170 -0.875 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.953 0.784 -3.949 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.191 -0.953 -3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.982 -0.362 -5.310 1.00 0.00 H new ATOM 111 N LEU A 60 1.838 -3.170 -4.026 1.00 0.00 N ATOM 112 CA LEU A 60 0.421 -3.453 -3.827 1.00 0.00 C ATOM 113 C LEU A 60 -0.065 -2.890 -2.495 1.00 0.00 C ATOM 114 O LEU A 60 0.561 -3.098 -1.456 1.00 0.00 O ATOM 115 CB LEU A 60 0.169 -4.961 -3.879 1.00 0.00 C ATOM 116 CG LEU A 60 0.586 -5.666 -5.170 1.00 0.00 C ATOM 117 CD1 LEU A 60 0.471 -7.175 -5.015 1.00 0.00 C ATOM 118 CD2 LEU A 60 -0.260 -5.183 -6.339 1.00 0.00 C ATOM 0 H LEU A 60 2.457 -3.956 -3.826 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.137 -2.970 -4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.698 -5.427 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.895 -5.137 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 60 1.628 -5.420 -5.375 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.772 -7.660 -5.944 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.120 -7.508 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.561 -7.440 -4.785 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.051 -5.696 -7.249 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.310 -5.399 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.128 -4.108 -6.464 1.00 0.00 H new ATOM 130 N CYS A 61 -1.187 -2.179 -2.533 1.00 0.00 N ATOM 131 CA CYS A 61 -1.759 -1.588 -1.330 1.00 0.00 C ATOM 132 C CYS A 61 -1.882 -2.627 -0.219 1.00 0.00 C ATOM 133 O CYS A 61 -2.109 -3.808 -0.482 1.00 0.00 O ATOM 134 CB CYS A 61 -3.133 -0.987 -1.635 1.00 0.00 C ATOM 135 SG CYS A 61 -3.643 0.327 -0.481 1.00 0.00 S ATOM 0 H CYS A 61 -1.718 -1.998 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.090 -0.797 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.124 -0.583 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.878 -1.782 -1.615 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.102 1.341 -1.153 1.00 0.00 H new ATOM 140 N SER A 62 -1.732 -2.178 1.023 1.00 0.00 N ATOM 141 CA SER A 62 -1.823 -3.068 2.174 1.00 0.00 C ATOM 142 C SER A 62 -3.208 -3.701 2.263 1.00 0.00 C ATOM 143 O SER A 62 -3.342 -4.924 2.316 1.00 0.00 O ATOM 144 CB SER A 62 -1.515 -2.303 3.463 1.00 0.00 C ATOM 145 OG SER A 62 -1.580 -3.158 4.591 1.00 0.00 O ATOM 0 H SER A 62 -1.547 -1.203 1.258 1.00 0.00 H new ATOM 0 HA SER A 62 -1.087 -3.862 2.047 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.522 -1.858 3.397 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.224 -1.484 3.582 1.00 0.00 H new ATOM 0 HG SER A 62 -1.378 -2.646 5.402 1.00 0.00 H new ATOM 151 N ARG A 63 -4.236 -2.859 2.280 1.00 0.00 N ATOM 152 CA ARG A 63 -5.612 -3.335 2.364 1.00 0.00 C ATOM 153 C ARG A 63 -5.860 -4.460 1.364 1.00 0.00 C ATOM 154 O ARG A 63 -5.639 -4.299 0.163 1.00 0.00 O ATOM 155 CB ARG A 63 -6.588 -2.185 2.107 1.00 0.00 C ATOM 156 CG ARG A 63 -7.935 -2.367 2.787 1.00 0.00 C ATOM 157 CD ARG A 63 -8.628 -1.033 3.017 1.00 0.00 C ATOM 158 NE ARG A 63 -10.082 -1.165 3.020 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.764 -1.764 3.991 1.00 0.00 C ATOM 160 NH1 ARG A 63 -10.125 -2.282 5.031 1.00 0.00 N ATOM 161 NH2 ARG A 63 -12.086 -1.844 3.923 1.00 0.00 N ATOM 0 H ARG A 63 -4.142 -1.844 2.237 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.775 -3.723 3.369 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.139 -1.254 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.743 -2.084 1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.570 -3.007 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.796 -2.875 3.741 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.300 -0.613 3.968 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.329 -0.330 2.239 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.603 -0.776 2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.108 -2.221 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.650 -2.741 5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -12.581 -1.446 3.125 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.608 -2.304 4.669 1.00 0.00 H new ATOM 175 N THR A 64 -6.320 -5.602 1.868 1.00 0.00 N ATOM 176 CA THR A 64 -6.597 -6.754 1.020 1.00 0.00 C ATOM 177 C THR A 64 -7.713 -6.451 0.027 1.00 0.00 C ATOM 178 O THR A 64 -7.647 -6.846 -1.138 1.00 0.00 O ATOM 179 CB THR A 64 -6.991 -7.986 1.857 1.00 0.00 C ATOM 180 OG1 THR A 64 -7.381 -9.060 0.994 1.00 0.00 O ATOM 181 CG2 THR A 64 -8.132 -7.652 2.807 1.00 0.00 C ATOM 0 H THR A 64 -6.508 -5.753 2.859 1.00 0.00 H new ATOM 0 HA THR A 64 -5.679 -6.972 0.475 1.00 0.00 H new ATOM 0 HB THR A 64 -6.126 -8.290 2.446 1.00 0.00 H new ATOM 0 HG1 THR A 64 -7.628 -9.840 1.534 1.00 0.00 H new ATOM 0 HG21 THR A 64 -8.393 -8.537 3.387 1.00 0.00 H new ATOM 0 HG22 THR A 64 -7.822 -6.854 3.482 1.00 0.00 H new ATOM 0 HG23 THR A 64 -8.999 -7.326 2.233 1.00 0.00 H new ATOM 189 N THR A 65 -8.739 -5.746 0.493 1.00 0.00 N ATOM 190 CA THR A 65 -9.870 -5.390 -0.354 1.00 0.00 C ATOM 191 C THR A 65 -9.450 -4.419 -1.453 1.00 0.00 C ATOM 192 O THR A 65 -9.991 -4.446 -2.559 1.00 0.00 O ATOM 193 CB THR A 65 -11.009 -4.756 0.466 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.584 -3.501 1.007 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.442 -5.680 1.595 1.00 0.00 C ATOM 0 H THR A 65 -8.810 -5.410 1.454 1.00 0.00 H new ATOM 0 HA THR A 65 -10.229 -6.315 -0.806 1.00 0.00 H new ATOM 0 HB THR A 65 -11.859 -4.596 -0.198 1.00 0.00 H new ATOM 0 HG1 THR A 65 -10.637 -3.532 1.985 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.247 -5.211 2.160 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.793 -6.624 1.178 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.596 -5.868 2.256 1.00 0.00 H new ATOM 203 N CYS A 66 -8.482 -3.564 -1.142 1.00 0.00 N ATOM 204 CA CYS A 66 -7.989 -2.584 -2.102 1.00 0.00 C ATOM 205 C CYS A 66 -6.996 -3.223 -3.069 1.00 0.00 C ATOM 206 O CYS A 66 -7.253 -3.313 -4.270 1.00 0.00 O ATOM 207 CB CYS A 66 -7.327 -1.413 -1.374 1.00 0.00 C ATOM 208 SG CYS A 66 -6.930 0.003 -2.449 1.00 0.00 S ATOM 0 H CYS A 66 -8.023 -3.530 -0.232 1.00 0.00 H new ATOM 0 HA CYS A 66 -8.840 -2.213 -2.674 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.988 -1.075 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.410 -1.765 -0.901 1.00 0.00 H new ATOM 0 HG CYS A 66 -5.641 0.094 -2.588 1.00 0.00 H new ATOM 213 N ARG A 67 -5.861 -3.666 -2.536 1.00 0.00 N ATOM 214 CA ARG A 67 -4.829 -4.295 -3.352 1.00 0.00 C ATOM 215 C ARG A 67 -4.728 -3.621 -4.717 1.00 0.00 C ATOM 216 O ARG A 67 -4.585 -4.288 -5.740 1.00 0.00 O ATOM 217 CB ARG A 67 -5.127 -5.785 -3.528 1.00 0.00 C ATOM 218 CG ARG A 67 -4.919 -6.602 -2.263 1.00 0.00 C ATOM 219 CD ARG A 67 -3.445 -6.707 -1.903 1.00 0.00 C ATOM 220 NE ARG A 67 -3.224 -7.577 -0.752 1.00 0.00 N ATOM 221 CZ ARG A 67 -2.069 -8.185 -0.502 1.00 0.00 C ATOM 222 NH1 ARG A 67 -1.038 -8.018 -1.318 1.00 0.00 N ATOM 223 NH2 ARG A 67 -1.945 -8.962 0.567 1.00 0.00 N ATOM 0 H ARG A 67 -5.633 -3.601 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 67 -3.875 -4.180 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.158 -5.904 -3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.489 -6.184 -4.317 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.464 -6.143 -1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.333 -7.601 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.889 -7.090 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.053 -5.713 -1.687 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.998 -7.726 -0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.130 -7.422 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.153 -8.486 -1.124 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.736 -9.093 1.197 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.058 -9.428 0.758 1.00 0.00 H new ATOM 237 N ALA A 68 -4.804 -2.294 -4.722 1.00 0.00 N ATOM 238 CA ALA A 68 -4.719 -1.530 -5.961 1.00 0.00 C ATOM 239 C ALA A 68 -3.299 -1.028 -6.200 1.00 0.00 C ATOM 240 O ALA A 68 -2.657 -0.496 -5.295 1.00 0.00 O ATOM 241 CB ALA A 68 -5.695 -0.362 -5.928 1.00 0.00 C ATOM 0 H ALA A 68 -4.924 -1.726 -3.883 1.00 0.00 H new ATOM 0 HA ALA A 68 -4.987 -2.191 -6.786 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.621 0.200 -6.859 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.711 -0.740 -5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.453 0.291 -5.090 1.00 0.00 H new ATOM 247 N VAL A 69 -2.814 -1.203 -7.426 1.00 0.00 N ATOM 248 CA VAL A 69 -1.470 -0.767 -7.785 1.00 0.00 C ATOM 249 C VAL A 69 -1.273 0.714 -7.483 1.00 0.00 C ATOM 250 O VAL A 69 -2.219 1.500 -7.533 1.00 0.00 O ATOM 251 CB VAL A 69 -1.177 -1.020 -9.276 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.205 -0.503 -9.644 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.306 -2.501 -9.600 1.00 0.00 C ATOM 0 H VAL A 69 -3.332 -1.643 -8.186 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.776 -1.353 -7.182 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.911 -0.476 -9.870 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.394 -0.691 -10.701 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.256 0.569 -9.451 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.957 -1.016 -9.044 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.096 -2.662 -10.657 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.596 -3.068 -8.998 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.319 -2.835 -9.377 1.00 0.00 H new ATOM 263 N LEU A 70 -0.037 1.089 -7.170 1.00 0.00 N ATOM 264 CA LEU A 70 0.285 2.478 -6.860 1.00 0.00 C ATOM 265 C LEU A 70 0.148 3.358 -8.099 1.00 0.00 C ATOM 266 O LEU A 70 0.640 3.015 -9.173 1.00 0.00 O ATOM 267 CB LEU A 70 1.706 2.580 -6.304 1.00 0.00 C ATOM 268 CG LEU A 70 2.122 3.951 -5.771 1.00 0.00 C ATOM 269 CD1 LEU A 70 1.251 4.351 -4.590 1.00 0.00 C ATOM 270 CD2 LEU A 70 3.591 3.947 -5.374 1.00 0.00 C ATOM 0 H LEU A 70 0.758 0.451 -7.124 1.00 0.00 H new ATOM 0 HA LEU A 70 -0.420 2.830 -6.107 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.813 1.852 -5.500 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.404 2.291 -7.090 1.00 0.00 H new ATOM 0 HG LEU A 70 1.983 4.685 -6.565 1.00 0.00 H new ATOM 0 HD11 LEU A 70 1.562 5.329 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.209 4.396 -4.905 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.358 3.615 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 70 3.869 4.931 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.756 3.201 -4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.202 3.706 -6.244 1.00 0.00 H new ATOM 282 N ASN A 71 -0.523 4.494 -7.939 1.00 0.00 N ATOM 283 CA ASN A 71 -0.723 5.424 -9.044 1.00 0.00 C ATOM 284 C ASN A 71 -0.069 6.770 -8.748 1.00 0.00 C ATOM 285 O ASN A 71 0.173 7.131 -7.595 1.00 0.00 O ATOM 286 CB ASN A 71 -2.218 5.619 -9.310 1.00 0.00 C ATOM 287 CG ASN A 71 -3.040 5.589 -8.036 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.861 6.424 -7.149 1.00 0.00 O ATOM 289 ND2 ASN A 71 -3.947 4.624 -7.939 1.00 0.00 N ATOM 0 H ASN A 71 -0.937 4.792 -7.056 1.00 0.00 H new ATOM 0 HA ASN A 71 -0.254 5.000 -9.932 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.373 6.571 -9.817 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.569 4.838 -9.984 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -4.529 4.554 -7.105 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -4.061 3.953 -8.699 1.00 0.00 H new ATOM 296 N PRO A 72 0.225 7.532 -9.811 1.00 0.00 N ATOM 297 CA PRO A 72 0.854 8.851 -9.691 1.00 0.00 C ATOM 298 C PRO A 72 -0.085 9.888 -9.084 1.00 0.00 C ATOM 299 O PRO A 72 0.268 11.061 -8.958 1.00 0.00 O ATOM 300 CB PRO A 72 1.191 9.217 -11.139 1.00 0.00 C ATOM 301 CG PRO A 72 0.216 8.447 -11.961 1.00 0.00 C ATOM 302 CD PRO A 72 -0.035 7.166 -11.214 1.00 0.00 C ATOM 0 HA PRO A 72 1.720 8.831 -9.030 1.00 0.00 H new ATOM 0 HB2 PRO A 72 1.093 10.289 -11.309 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.218 8.947 -11.387 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.709 9.008 -12.096 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.616 8.247 -12.955 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.057 6.813 -11.354 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.627 6.368 -11.550 1.00 0.00 H new ATOM 310 N LEU A 73 -1.281 9.449 -8.710 1.00 0.00 N ATOM 311 CA LEU A 73 -2.271 10.340 -8.115 1.00 0.00 C ATOM 312 C LEU A 73 -2.189 10.306 -6.592 1.00 0.00 C ATOM 313 O LEU A 73 -2.333 11.335 -5.930 1.00 0.00 O ATOM 314 CB LEU A 73 -3.678 9.947 -8.570 1.00 0.00 C ATOM 315 CG LEU A 73 -4.053 10.332 -10.001 1.00 0.00 C ATOM 316 CD1 LEU A 73 -5.253 9.527 -10.474 1.00 0.00 C ATOM 317 CD2 LEU A 73 -4.339 11.824 -10.095 1.00 0.00 C ATOM 0 H LEU A 73 -1.589 8.482 -8.808 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.057 11.355 -8.449 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.783 8.867 -8.466 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.398 10.404 -7.892 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.209 10.102 -10.651 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.505 9.815 -11.495 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.012 8.464 -10.446 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -6.103 9.724 -9.821 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.604 12.080 -11.121 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -5.166 12.078 -9.432 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.452 12.384 -9.799 1.00 0.00 H new ATOM 329 N CYS A 74 -1.954 9.120 -6.044 1.00 0.00 N ATOM 330 CA CYS A 74 -1.851 8.952 -4.598 1.00 0.00 C ATOM 331 C CYS A 74 -0.965 10.033 -3.988 1.00 0.00 C ATOM 332 O CYS A 74 -0.103 10.596 -4.663 1.00 0.00 O ATOM 333 CB CYS A 74 -1.293 7.568 -4.263 1.00 0.00 C ATOM 334 SG CYS A 74 -2.509 6.235 -4.373 1.00 0.00 S ATOM 0 H CYS A 74 -1.831 8.260 -6.578 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.851 9.044 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.467 7.348 -4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.882 7.588 -3.253 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.736 5.957 -5.622 1.00 0.00 H new ATOM 340 N GLN A 75 -1.184 10.318 -2.708 1.00 0.00 N ATOM 341 CA GLN A 75 -0.406 11.334 -2.008 1.00 0.00 C ATOM 342 C GLN A 75 0.817 10.716 -1.338 1.00 0.00 C ATOM 343 O GLN A 75 0.749 10.260 -0.197 1.00 0.00 O ATOM 344 CB GLN A 75 -1.273 12.039 -0.964 1.00 0.00 C ATOM 345 CG GLN A 75 -2.419 12.837 -1.563 1.00 0.00 C ATOM 346 CD GLN A 75 -3.418 13.298 -0.520 1.00 0.00 C ATOM 347 OE1 GLN A 75 -3.289 12.981 0.663 1.00 0.00 O ATOM 348 NE2 GLN A 75 -4.422 14.052 -0.953 1.00 0.00 N ATOM 0 H GLN A 75 -1.893 9.860 -2.135 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.065 12.065 -2.741 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -1.679 11.295 -0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.645 12.707 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.018 13.706 -2.085 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -2.932 12.227 -2.307 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -4.491 14.291 -1.942 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.124 14.392 -0.296 1.00 0.00 H new ATOM 357 N VAL A 76 1.936 10.706 -2.056 1.00 0.00 N ATOM 358 CA VAL A 76 3.176 10.146 -1.531 1.00 0.00 C ATOM 359 C VAL A 76 3.939 11.176 -0.706 1.00 0.00 C ATOM 360 O VAL A 76 4.365 12.208 -1.224 1.00 0.00 O ATOM 361 CB VAL A 76 4.085 9.636 -2.664 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.345 9.002 -2.094 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.335 8.649 -3.546 1.00 0.00 C ATOM 0 H VAL A 76 2.009 11.079 -3.002 1.00 0.00 H new ATOM 0 HA VAL A 76 2.899 9.307 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 76 4.381 10.486 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 76 5.975 8.647 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.891 9.741 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.073 8.162 -1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 76 3.993 8.299 -4.341 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.008 7.800 -2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.466 9.140 -3.984 1.00 0.00 H new ATOM 373 N ASP A 77 4.108 10.889 0.580 1.00 0.00 N ATOM 374 CA ASP A 77 4.821 11.790 1.477 1.00 0.00 C ATOM 375 C ASP A 77 6.281 11.370 1.622 1.00 0.00 C ATOM 376 O ASP A 77 6.677 10.809 2.644 1.00 0.00 O ATOM 377 CB ASP A 77 4.147 11.818 2.849 1.00 0.00 C ATOM 378 CG ASP A 77 4.335 13.143 3.561 1.00 0.00 C ATOM 379 OD1 ASP A 77 4.543 14.162 2.870 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.274 13.162 4.808 1.00 0.00 O ATOM 0 H ASP A 77 3.761 10.039 1.024 1.00 0.00 H new ATOM 0 HA ASP A 77 4.790 12.791 1.046 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.082 11.621 2.731 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.553 11.017 3.466 1.00 0.00 H new ATOM 385 N TYR A 78 7.074 11.644 0.593 1.00 0.00 N ATOM 386 CA TYR A 78 8.489 11.291 0.604 1.00 0.00 C ATOM 387 C TYR A 78 9.137 11.680 1.929 1.00 0.00 C ATOM 388 O TYR A 78 9.997 10.966 2.446 1.00 0.00 O ATOM 389 CB TYR A 78 9.217 11.977 -0.554 1.00 0.00 C ATOM 390 CG TYR A 78 8.443 11.956 -1.853 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.254 10.771 -2.553 1.00 0.00 C ATOM 392 CD2 TYR A 78 7.900 13.121 -2.379 1.00 0.00 C ATOM 393 CE1 TYR A 78 7.548 10.747 -3.740 1.00 0.00 C ATOM 394 CE2 TYR A 78 7.191 13.107 -3.565 1.00 0.00 C ATOM 395 CZ TYR A 78 7.019 11.918 -4.242 1.00 0.00 C ATOM 396 OH TYR A 78 6.314 11.899 -5.424 1.00 0.00 O ATOM 0 H TYR A 78 6.762 12.109 -0.259 1.00 0.00 H new ATOM 0 HA TYR A 78 8.569 10.210 0.485 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.423 13.012 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.180 11.490 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 78 8.666 9.852 -2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 78 8.034 14.054 -1.852 1.00 0.00 H new ATOM 0 HE1 TYR A 78 7.411 9.817 -4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 78 6.774 14.022 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 78 6.008 12.805 -5.637 1.00 0.00 H new ATOM 406 N ARG A 79 8.718 12.818 2.473 1.00 0.00 N ATOM 407 CA ARG A 79 9.258 13.304 3.738 1.00 0.00 C ATOM 408 C ARG A 79 9.083 12.262 4.839 1.00 0.00 C ATOM 409 O ARG A 79 10.056 11.827 5.455 1.00 0.00 O ATOM 410 CB ARG A 79 8.570 14.609 4.142 1.00 0.00 C ATOM 411 CG ARG A 79 9.121 15.834 3.430 1.00 0.00 C ATOM 412 CD ARG A 79 8.272 17.065 3.701 1.00 0.00 C ATOM 413 NE ARG A 79 8.538 17.634 5.020 1.00 0.00 N ATOM 414 CZ ARG A 79 7.964 17.200 6.137 1.00 0.00 C ATOM 415 NH1 ARG A 79 7.098 16.197 6.094 1.00 0.00 N ATOM 416 NH2 ARG A 79 8.258 17.768 7.299 1.00 0.00 N ATOM 0 H ARG A 79 8.007 13.420 2.058 1.00 0.00 H new ATOM 0 HA ARG A 79 10.324 13.490 3.603 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.503 14.527 3.933 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.675 14.747 5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 79 10.144 16.017 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 79 9.159 15.646 2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.468 17.816 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 79 7.217 16.801 3.626 1.00 0.00 H new ATOM 0 HE ARG A 79 9.201 18.407 5.087 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.871 15.757 5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 79 6.659 15.865 6.953 1.00 0.00 H new ATOM 0 HH21 ARG A 79 8.925 18.539 7.336 1.00 0.00 H new ATOM 0 HH22 ARG A 79 7.817 17.434 8.156 1.00 0.00 H new ATOM 430 N ALA A 80 7.837 11.869 5.082 1.00 0.00 N ATOM 431 CA ALA A 80 7.535 10.878 6.108 1.00 0.00 C ATOM 432 C ALA A 80 7.526 9.469 5.525 1.00 0.00 C ATOM 433 O ALA A 80 6.835 8.582 6.027 1.00 0.00 O ATOM 434 CB ALA A 80 6.198 11.188 6.764 1.00 0.00 C ATOM 0 H ALA A 80 7.020 12.222 4.583 1.00 0.00 H new ATOM 0 HA ALA A 80 8.318 10.925 6.865 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.985 10.440 7.528 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.239 12.175 7.224 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.410 11.171 6.011 1.00 0.00 H new ATOM 440 N LYS A 81 8.297 9.269 4.461 1.00 0.00 N ATOM 441 CA LYS A 81 8.378 7.968 3.808 1.00 0.00 C ATOM 442 C LYS A 81 7.036 7.246 3.865 1.00 0.00 C ATOM 443 O LYS A 81 6.977 6.042 4.118 1.00 0.00 O ATOM 444 CB LYS A 81 9.459 7.110 4.469 1.00 0.00 C ATOM 445 CG LYS A 81 10.863 7.411 3.973 1.00 0.00 C ATOM 446 CD LYS A 81 11.907 7.104 5.033 1.00 0.00 C ATOM 447 CE LYS A 81 12.161 5.609 5.149 1.00 0.00 C ATOM 448 NZ LYS A 81 12.806 5.059 3.924 1.00 0.00 N ATOM 0 H LYS A 81 8.875 9.992 4.033 1.00 0.00 H new ATOM 0 HA LYS A 81 8.639 8.130 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.423 7.263 5.548 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.237 6.058 4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.068 6.823 3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 81 10.931 8.461 3.687 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.838 7.614 4.787 1.00 0.00 H new ATOM 0 HD3 LYS A 81 11.575 7.493 5.995 1.00 0.00 H new ATOM 0 HE2 LYS A 81 12.797 5.415 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 81 11.217 5.093 5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 13.264 4.153 4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 12.085 4.909 3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 13.520 5.731 3.576 1.00 0.00 H new ATOM 462 N LEU A 82 5.960 7.987 3.627 1.00 0.00 N ATOM 463 CA LEU A 82 4.617 7.417 3.649 1.00 0.00 C ATOM 464 C LEU A 82 3.911 7.634 2.315 1.00 0.00 C ATOM 465 O LEU A 82 4.352 8.437 1.491 1.00 0.00 O ATOM 466 CB LEU A 82 3.797 8.038 4.781 1.00 0.00 C ATOM 467 CG LEU A 82 3.931 7.373 6.151 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.369 8.275 7.239 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.229 6.023 6.159 1.00 0.00 C ATOM 0 H LEU A 82 5.991 8.985 3.416 1.00 0.00 H new ATOM 0 HA LEU A 82 4.707 6.344 3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.084 9.085 4.878 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.746 8.021 4.493 1.00 0.00 H new ATOM 0 HG LEU A 82 4.990 7.211 6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.473 7.785 8.207 1.00 0.00 H new ATOM 0 HD12 LEU A 82 3.916 9.218 7.249 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.315 8.469 7.042 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.335 5.564 7.142 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.171 6.162 5.935 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.678 5.375 5.406 1.00 0.00 H new ATOM 481 N TRP A 83 2.813 6.917 2.109 1.00 0.00 N ATOM 482 CA TRP A 83 2.044 7.033 0.875 1.00 0.00 C ATOM 483 C TRP A 83 0.577 6.695 1.114 1.00 0.00 C ATOM 484 O TRP A 83 0.221 5.533 1.306 1.00 0.00 O ATOM 485 CB TRP A 83 2.624 6.112 -0.200 1.00 0.00 C ATOM 486 CG TRP A 83 2.328 4.662 0.037 1.00 0.00 C ATOM 487 CD1 TRP A 83 2.980 3.822 0.894 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.305 3.882 -0.591 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.424 2.567 0.836 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.394 2.578 -0.068 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.321 4.159 -1.544 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.538 1.555 -0.467 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.528 3.143 -1.940 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.416 1.854 -1.401 1.00 0.00 C ATOM 0 H TRP A 83 2.435 6.249 2.780 1.00 0.00 H new ATOM 0 HA TRP A 83 2.108 8.066 0.532 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.225 6.403 -1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.704 6.252 -0.244 1.00 0.00 H new ATOM 0 HD1 TRP A 83 3.811 4.103 1.525 1.00 0.00 H new ATOM 0 HE1 TRP A 83 2.728 1.758 1.378 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.226 5.150 -1.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.624 0.561 -0.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.291 3.346 -2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -1.096 1.082 -1.729 1.00 0.00 H new ATOM 505 N ALA A 84 -0.272 7.718 1.101 1.00 0.00 N ATOM 506 CA ALA A 84 -1.701 7.528 1.314 1.00 0.00 C ATOM 507 C ALA A 84 -2.405 7.158 0.013 1.00 0.00 C ATOM 508 O ALA A 84 -2.245 7.831 -1.005 1.00 0.00 O ATOM 509 CB ALA A 84 -2.317 8.785 1.911 1.00 0.00 C ATOM 0 H ALA A 84 0.006 8.687 0.945 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.833 6.704 2.015 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.385 8.629 2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.841 9.005 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.167 9.623 1.230 1.00 0.00 H new ATOM 515 N CYS A 85 -3.185 6.083 0.054 1.00 0.00 N ATOM 516 CA CYS A 85 -3.914 5.621 -1.121 1.00 0.00 C ATOM 517 C CYS A 85 -4.988 6.626 -1.525 1.00 0.00 C ATOM 518 O CYS A 85 -5.530 7.343 -0.684 1.00 0.00 O ATOM 519 CB CYS A 85 -4.552 4.258 -0.849 1.00 0.00 C ATOM 520 SG CYS A 85 -5.006 3.335 -2.352 1.00 0.00 S ATOM 0 H CYS A 85 -3.328 5.515 0.889 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.204 5.524 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -3.859 3.656 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.445 4.402 -0.241 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.647 2.254 -2.020 1.00 0.00 H new ATOM 525 N ASN A 86 -5.292 6.673 -2.818 1.00 0.00 N ATOM 526 CA ASN A 86 -6.301 7.590 -3.334 1.00 0.00 C ATOM 527 C ASN A 86 -7.672 6.921 -3.380 1.00 0.00 C ATOM 528 O ASN A 86 -8.702 7.594 -3.401 1.00 0.00 O ATOM 529 CB ASN A 86 -5.911 8.077 -4.731 1.00 0.00 C ATOM 530 CG ASN A 86 -6.284 7.084 -5.815 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.491 6.215 -6.175 1.00 0.00 O ATOM 532 ND2 ASN A 86 -7.498 7.209 -6.340 1.00 0.00 N ATOM 0 H ASN A 86 -4.853 6.086 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.357 8.446 -2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.401 9.030 -4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.837 8.259 -4.763 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -7.805 6.569 -7.072 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -8.123 7.945 -6.011 1.00 0.00 H new ATOM 539 N PHE A 87 -7.675 5.593 -3.396 1.00 0.00 N ATOM 540 CA PHE A 87 -8.918 4.832 -3.440 1.00 0.00 C ATOM 541 C PHE A 87 -9.397 4.490 -2.032 1.00 0.00 C ATOM 542 O PHE A 87 -10.338 5.097 -1.520 1.00 0.00 O ATOM 543 CB PHE A 87 -8.727 3.549 -4.251 1.00 0.00 C ATOM 544 CG PHE A 87 -8.350 3.796 -5.684 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.235 4.420 -6.549 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.111 3.405 -6.166 1.00 0.00 C ATOM 547 CE1 PHE A 87 -8.891 4.648 -7.868 1.00 0.00 C ATOM 548 CE2 PHE A 87 -6.762 3.630 -7.484 1.00 0.00 C ATOM 549 CZ PHE A 87 -7.652 4.254 -8.336 1.00 0.00 C ATOM 0 H PHE A 87 -6.831 5.021 -3.379 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.676 5.450 -3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -7.954 2.942 -3.780 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.649 2.969 -4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.204 4.732 -6.188 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.410 2.919 -5.504 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -9.590 5.134 -8.533 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -5.794 3.318 -7.848 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.380 4.434 -9.366 1.00 0.00 H new ATOM 559 N CYS A 88 -8.743 3.514 -1.412 1.00 0.00 N ATOM 560 CA CYS A 88 -9.100 3.089 -0.064 1.00 0.00 C ATOM 561 C CYS A 88 -8.832 4.201 0.946 1.00 0.00 C ATOM 562 O CYS A 88 -9.537 4.328 1.947 1.00 0.00 O ATOM 563 CB CYS A 88 -8.316 1.834 0.323 1.00 0.00 C ATOM 564 SG CYS A 88 -6.566 2.144 0.724 1.00 0.00 S ATOM 0 H CYS A 88 -7.962 3.002 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.166 2.861 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.798 1.369 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.368 1.119 -0.498 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.820 1.270 0.116 1.00 0.00 H new ATOM 569 N TYR A 89 -7.808 5.004 0.676 1.00 0.00 N ATOM 570 CA TYR A 89 -7.445 6.104 1.561 1.00 0.00 C ATOM 571 C TYR A 89 -6.835 5.580 2.858 1.00 0.00 C ATOM 572 O TYR A 89 -7.227 5.990 3.950 1.00 0.00 O ATOM 573 CB TYR A 89 -8.672 6.963 1.872 1.00 0.00 C ATOM 574 CG TYR A 89 -8.332 8.378 2.280 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.498 9.167 1.497 1.00 0.00 C ATOM 576 CD2 TYR A 89 -8.846 8.928 3.448 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.185 10.461 1.866 1.00 0.00 C ATOM 578 CE2 TYR A 89 -8.539 10.221 3.824 1.00 0.00 C ATOM 579 CZ TYR A 89 -7.708 10.983 3.030 1.00 0.00 C ATOM 580 OH TYR A 89 -7.399 12.272 3.401 1.00 0.00 O ATOM 0 H TYR A 89 -7.215 4.913 -0.149 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.701 6.717 1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.317 6.992 0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -9.243 6.490 2.671 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.087 8.762 0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -9.497 8.334 4.073 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.534 11.060 1.246 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -8.948 10.633 4.735 1.00 0.00 H new ATOM 0 HH TYR A 89 -7.849 12.486 4.245 1.00 0.00 H new ATOM 590 N GLN A 90 -5.872 4.673 2.727 1.00 0.00 N ATOM 591 CA GLN A 90 -5.207 4.093 3.888 1.00 0.00 C ATOM 592 C GLN A 90 -3.714 4.406 3.873 1.00 0.00 C ATOM 593 O GLN A 90 -3.006 4.054 2.929 1.00 0.00 O ATOM 594 CB GLN A 90 -5.423 2.579 3.922 1.00 0.00 C ATOM 595 CG GLN A 90 -4.540 1.862 4.931 1.00 0.00 C ATOM 596 CD GLN A 90 -5.070 1.966 6.348 1.00 0.00 C ATOM 597 OE1 GLN A 90 -5.647 1.017 6.879 1.00 0.00 O ATOM 598 NE2 GLN A 90 -4.876 3.124 6.969 1.00 0.00 N ATOM 0 H GLN A 90 -5.535 4.324 1.830 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.643 4.535 4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.468 2.374 4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.232 2.171 2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.458 0.811 4.654 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.535 2.282 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -4.393 3.884 6.491 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -5.210 3.253 7.924 1.00 0.00 H new ATOM 607 N ARG A 91 -3.243 5.069 4.924 1.00 0.00 N ATOM 608 CA ARG A 91 -1.835 5.431 5.030 1.00 0.00 C ATOM 609 C ARG A 91 -0.968 4.190 5.227 1.00 0.00 C ATOM 610 O ARG A 91 -1.173 3.421 6.165 1.00 0.00 O ATOM 611 CB ARG A 91 -1.622 6.404 6.191 1.00 0.00 C ATOM 612 CG ARG A 91 -2.019 7.835 5.867 1.00 0.00 C ATOM 613 CD ARG A 91 -1.286 8.831 6.751 1.00 0.00 C ATOM 614 NE ARG A 91 -1.635 10.211 6.428 1.00 0.00 N ATOM 615 CZ ARG A 91 -2.699 10.835 6.921 1.00 0.00 C ATOM 616 NH1 ARG A 91 -3.513 10.205 7.756 1.00 0.00 N ATOM 617 NH2 ARG A 91 -2.951 12.092 6.579 1.00 0.00 N ATOM 0 H ARG A 91 -3.816 5.366 5.714 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.540 5.916 4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.198 6.062 7.051 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.572 6.384 6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.800 8.046 4.820 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -3.095 7.954 5.998 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -1.524 8.632 7.796 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -0.211 8.693 6.638 1.00 0.00 H new ATOM 0 HE ARG A 91 -1.028 10.724 5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -3.323 9.239 8.022 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -4.329 10.687 8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -2.327 12.581 5.937 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -3.768 12.570 6.958 1.00 0.00 H new ATOM 631 N ASN A 92 0.000 4.003 4.336 1.00 0.00 N ATOM 632 CA ASN A 92 0.896 2.855 4.411 1.00 0.00 C ATOM 633 C ASN A 92 2.351 3.292 4.272 1.00 0.00 C ATOM 634 O ASN A 92 2.639 4.363 3.738 1.00 0.00 O ATOM 635 CB ASN A 92 0.551 1.839 3.321 1.00 0.00 C ATOM 636 CG ASN A 92 -0.917 1.459 3.329 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.390 0.782 4.243 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.647 1.895 2.309 1.00 0.00 N ATOM 0 H ASN A 92 0.184 4.631 3.554 1.00 0.00 H new ATOM 0 HA ASN A 92 0.766 2.388 5.387 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.811 2.253 2.347 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.156 0.943 3.459 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.641 1.672 2.261 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -1.214 2.453 1.573 1.00 0.00 H new ATOM 645 N GLN A 93 3.264 2.455 4.755 1.00 0.00 N ATOM 646 CA GLN A 93 4.689 2.755 4.684 1.00 0.00 C ATOM 647 C GLN A 93 5.333 2.059 3.490 1.00 0.00 C ATOM 648 O GLN A 93 4.902 0.981 3.080 1.00 0.00 O ATOM 649 CB GLN A 93 5.387 2.327 5.976 1.00 0.00 C ATOM 650 CG GLN A 93 5.062 3.214 7.166 1.00 0.00 C ATOM 651 CD GLN A 93 6.152 3.200 8.220 1.00 0.00 C ATOM 652 OE1 GLN A 93 6.840 4.199 8.431 1.00 0.00 O ATOM 653 NE2 GLN A 93 6.315 2.065 8.888 1.00 0.00 N ATOM 0 H GLN A 93 3.042 1.564 5.199 1.00 0.00 H new ATOM 0 HA GLN A 93 4.802 3.832 4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 93 5.103 1.301 6.210 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.465 2.330 5.815 1.00 0.00 H new ATOM 0 HG2 GLN A 93 4.909 4.237 6.821 1.00 0.00 H new ATOM 0 HG3 GLN A 93 4.124 2.885 7.614 1.00 0.00 H new ATOM 0 HE21 GLN A 93 5.722 1.261 8.680 1.00 0.00 H new ATOM 0 HE22 GLN A 93 7.033 1.996 9.609 1.00 0.00 H new ATOM 662 N PHE A 94 6.367 2.683 2.935 1.00 0.00 N ATOM 663 CA PHE A 94 7.070 2.124 1.786 1.00 0.00 C ATOM 664 C PHE A 94 7.521 0.694 2.067 1.00 0.00 C ATOM 665 O PHE A 94 7.901 0.344 3.185 1.00 0.00 O ATOM 666 CB PHE A 94 8.279 2.992 1.429 1.00 0.00 C ATOM 667 CG PHE A 94 7.932 4.189 0.592 1.00 0.00 C ATOM 668 CD1 PHE A 94 7.706 4.058 -0.768 1.00 0.00 C ATOM 669 CD2 PHE A 94 7.830 5.446 1.166 1.00 0.00 C ATOM 670 CE1 PHE A 94 7.387 5.159 -1.541 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.511 6.551 0.399 1.00 0.00 C ATOM 672 CZ PHE A 94 7.288 6.407 -0.956 1.00 0.00 C ATOM 0 H PHE A 94 6.737 3.576 3.262 1.00 0.00 H new ATOM 0 HA PHE A 94 6.380 2.109 0.942 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.759 3.328 2.348 1.00 0.00 H new ATOM 0 HB3 PHE A 94 9.008 2.383 0.894 1.00 0.00 H new ATOM 0 HD1 PHE A 94 7.780 3.085 -1.230 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.002 5.564 2.226 1.00 0.00 H new ATOM 0 HE1 PHE A 94 7.215 5.044 -2.601 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.436 7.525 0.859 1.00 0.00 H new ATOM 0 HZ PHE A 94 7.037 7.268 -1.557 1.00 0.00 H new ATOM 682 N PRO A 95 7.479 -0.154 1.029 1.00 0.00 N ATOM 683 CA PRO A 95 7.879 -1.560 1.138 1.00 0.00 C ATOM 684 C PRO A 95 9.383 -1.721 1.335 1.00 0.00 C ATOM 685 O PRO A 95 10.155 -0.771 1.204 1.00 0.00 O ATOM 686 CB PRO A 95 7.448 -2.157 -0.204 1.00 0.00 C ATOM 687 CG PRO A 95 7.441 -1.004 -1.147 1.00 0.00 C ATOM 688 CD PRO A 95 7.037 0.194 -0.332 1.00 0.00 C ATOM 0 HA PRO A 95 7.426 -2.047 2.001 1.00 0.00 H new ATOM 0 HB2 PRO A 95 8.140 -2.933 -0.532 1.00 0.00 H new ATOM 0 HB3 PRO A 95 6.462 -2.617 -0.134 1.00 0.00 H new ATOM 0 HG2 PRO A 95 8.425 -0.859 -1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 95 6.741 -1.173 -1.966 1.00 0.00 H new ATOM 0 HD2 PRO A 95 7.518 1.104 -0.690 1.00 0.00 H new ATOM 0 HD3 PRO A 95 5.961 0.364 -0.374 1.00 0.00 H new ATOM 696 N PRO A 96 9.810 -2.951 1.656 1.00 0.00 N ATOM 697 CA PRO A 96 11.225 -3.265 1.876 1.00 0.00 C ATOM 698 C PRO A 96 12.038 -3.213 0.587 1.00 0.00 C ATOM 699 O PRO A 96 13.227 -2.893 0.603 1.00 0.00 O ATOM 700 CB PRO A 96 11.190 -4.692 2.428 1.00 0.00 C ATOM 701 CG PRO A 96 9.922 -5.271 1.902 1.00 0.00 C ATOM 702 CD PRO A 96 8.945 -4.130 1.828 1.00 0.00 C ATOM 0 HA PRO A 96 11.703 -2.547 2.542 1.00 0.00 H new ATOM 0 HB2 PRO A 96 12.055 -5.266 2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.204 -4.695 3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 96 10.075 -5.718 0.920 1.00 0.00 H new ATOM 0 HG3 PRO A 96 9.552 -6.060 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 96 8.254 -4.246 0.993 1.00 0.00 H new ATOM 0 HD3 PRO A 96 8.342 -4.058 2.733 1.00 0.00 H new ATOM 710 N SER A 97 11.389 -3.529 -0.530 1.00 0.00 N ATOM 711 CA SER A 97 12.053 -3.521 -1.828 1.00 0.00 C ATOM 712 C SER A 97 11.304 -2.632 -2.816 1.00 0.00 C ATOM 713 O SER A 97 10.319 -3.052 -3.424 1.00 0.00 O ATOM 714 CB SER A 97 12.155 -4.944 -2.381 1.00 0.00 C ATOM 715 OG SER A 97 12.872 -5.785 -1.494 1.00 0.00 O ATOM 0 H SER A 97 10.404 -3.794 -0.562 1.00 0.00 H new ATOM 0 HA SER A 97 13.057 -3.118 -1.692 1.00 0.00 H new ATOM 0 HB2 SER A 97 11.155 -5.348 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 97 12.651 -4.926 -3.351 1.00 0.00 H new ATOM 0 HG SER A 97 12.922 -6.689 -1.869 1.00 0.00 H new ATOM 721 N TYR A 98 11.778 -1.401 -2.970 1.00 0.00 N ATOM 722 CA TYR A 98 11.153 -0.450 -3.882 1.00 0.00 C ATOM 723 C TYR A 98 12.111 -0.059 -5.003 1.00 0.00 C ATOM 724 O TYR A 98 12.225 1.114 -5.357 1.00 0.00 O ATOM 725 CB TYR A 98 10.704 0.799 -3.121 1.00 0.00 C ATOM 726 CG TYR A 98 11.819 1.475 -2.357 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.140 1.081 -1.064 1.00 0.00 C ATOM 728 CD2 TYR A 98 12.551 2.510 -2.926 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.158 1.696 -0.361 1.00 0.00 C ATOM 730 CE2 TYR A 98 13.572 3.130 -2.231 1.00 0.00 C ATOM 731 CZ TYR A 98 13.871 2.720 -0.949 1.00 0.00 C ATOM 732 OH TYR A 98 14.885 3.336 -0.253 1.00 0.00 O ATOM 0 H TYR A 98 12.593 -1.038 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 98 10.281 -0.931 -4.325 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.275 1.510 -3.827 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.912 0.525 -2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.584 0.280 -0.600 1.00 0.00 H new ATOM 0 HD2 TYR A 98 12.318 2.836 -3.929 1.00 0.00 H new ATOM 0 HE1 TYR A 98 13.394 1.377 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 98 14.133 3.931 -2.690 1.00 0.00 H new ATOM 0 HH TYR A 98 15.287 4.035 -0.810 1.00 0.00 H new