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 61 CYS SG : rot 125:sc= 0.049 USER MOD Set 1.2: A 66 CYS SG : rot 70:sc= -1.11 USER MOD Set 1.3: A 71 ASN : amide:sc= 0.798 K(o=-4,f=-13!) USER MOD Set 1.4: A 74 CYS SG : rot 51:sc= -0.467 USER MOD Set 1.5: A 85 CYS SG : rot -169:sc= 0.169 USER MOD Set 1.6: A 86 ASN : amide:sc= 0.258 K(o=-4,f=-15!) USER MOD Set 1.7: A 88 CYS SG : rot -142:sc= -2.65 USER MOD Set 1.8: A 92 ASN : amide:sc= -1.06 K(o=-4,f=-5.2) 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 180:sc= -0.0067 USER MOD Single : A 75 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 90 GLN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 93 GLN : amide:sc= -1.44 K(o=-1.4,f=-8.7!) 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 3.625 -2.372 -6.317 1.00 0.00 N ATOM 96 CA VAL A 59 3.341 -2.329 -4.888 1.00 0.00 C ATOM 97 C VAL A 59 1.840 -2.378 -4.624 1.00 0.00 C ATOM 98 O VAL A 59 1.140 -1.375 -4.769 1.00 0.00 O ATOM 99 CB VAL A 59 3.925 -1.061 -4.238 1.00 0.00 C ATOM 100 CG1 VAL A 59 3.593 -1.020 -2.754 1.00 0.00 C ATOM 101 CG2 VAL A 59 5.428 -0.994 -4.458 1.00 0.00 C ATOM 0 HA VAL A 59 3.813 -3.206 -4.445 1.00 0.00 H new ATOM 0 HB VAL A 59 3.472 -0.190 -4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.014 -0.117 -2.312 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.511 -1.018 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.016 -1.896 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.824 -0.092 -3.992 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.900 -1.870 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.639 -0.973 -5.527 1.00 0.00 H new ATOM 111 N LEU A 60 1.351 -3.550 -4.234 1.00 0.00 N ATOM 112 CA LEU A 60 -0.068 -3.730 -3.948 1.00 0.00 C ATOM 113 C LEU A 60 -0.440 -3.090 -2.615 1.00 0.00 C ATOM 114 O LEU A 60 0.201 -3.338 -1.594 1.00 0.00 O ATOM 115 CB LEU A 60 -0.419 -5.219 -3.928 1.00 0.00 C ATOM 116 CG LEU A 60 -0.717 -5.857 -5.285 1.00 0.00 C ATOM 117 CD1 LEU A 60 -2.048 -5.361 -5.828 1.00 0.00 C ATOM 118 CD2 LEU A 60 0.406 -5.564 -6.270 1.00 0.00 C ATOM 0 H LEU A 60 1.916 -4.390 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 60 -0.638 -3.239 -4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.408 -5.760 -3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -1.288 -5.358 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.783 -6.937 -5.151 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.243 -5.826 -6.794 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.845 -5.623 -5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.011 -4.278 -5.947 1.00 0.00 H new ATOM 0 HD21 LEU A 60 0.177 -6.026 -7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.504 -4.486 -6.400 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.342 -5.970 -5.886 1.00 0.00 H new ATOM 130 N CYS A 61 -1.483 -2.266 -2.631 1.00 0.00 N ATOM 131 CA CYS A 61 -1.943 -1.590 -1.424 1.00 0.00 C ATOM 132 C CYS A 61 -1.958 -2.549 -0.237 1.00 0.00 C ATOM 133 O CYS A 61 -2.030 -3.766 -0.409 1.00 0.00 O ATOM 134 CB CYS A 61 -3.341 -1.009 -1.641 1.00 0.00 C ATOM 135 SG CYS A 61 -3.986 -0.071 -0.219 1.00 0.00 S ATOM 0 H CYS A 61 -2.026 -2.051 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.249 -0.778 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.320 -0.356 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.030 -1.823 -1.868 1.00 0.00 H new ATOM 0 HG CYS A 61 -4.317 1.126 -0.603 1.00 0.00 H new ATOM 140 N SER A 62 -1.889 -1.991 0.968 1.00 0.00 N ATOM 141 CA SER A 62 -1.890 -2.796 2.184 1.00 0.00 C ATOM 142 C SER A 62 -3.197 -3.572 2.320 1.00 0.00 C ATOM 143 O SER A 62 -3.192 -4.783 2.540 1.00 0.00 O ATOM 144 CB SER A 62 -1.683 -1.905 3.410 1.00 0.00 C ATOM 145 OG SER A 62 -1.693 -2.670 4.604 1.00 0.00 O ATOM 0 H SER A 62 -1.832 -0.985 1.128 1.00 0.00 H new ATOM 0 HA SER A 62 -1.069 -3.510 2.119 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.735 -1.375 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.468 -1.150 3.452 1.00 0.00 H new ATOM 0 HG SER A 62 -1.557 -2.078 5.373 1.00 0.00 H new ATOM 151 N ARG A 63 -4.314 -2.864 2.188 1.00 0.00 N ATOM 152 CA ARG A 63 -5.629 -3.485 2.297 1.00 0.00 C ATOM 153 C ARG A 63 -5.727 -4.713 1.397 1.00 0.00 C ATOM 154 O ARG A 63 -5.143 -4.750 0.313 1.00 0.00 O ATOM 155 CB ARG A 63 -6.723 -2.481 1.929 1.00 0.00 C ATOM 156 CG ARG A 63 -8.047 -2.738 2.630 1.00 0.00 C ATOM 157 CD ARG A 63 -8.820 -1.447 2.851 1.00 0.00 C ATOM 158 NE ARG A 63 -9.632 -1.090 1.690 1.00 0.00 N ATOM 159 CZ ARG A 63 -10.677 -0.273 1.748 1.00 0.00 C ATOM 160 NH1 ARG A 63 -11.035 0.270 2.903 1.00 0.00 N ATOM 161 NH2 ARG A 63 -11.365 0.004 0.648 1.00 0.00 N ATOM 0 H ARG A 63 -4.335 -1.861 2.006 1.00 0.00 H new ATOM 0 HA ARG A 63 -5.769 -3.802 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -6.380 -1.476 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -6.881 -2.508 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.648 -3.426 2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.864 -3.223 3.589 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.463 -1.555 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.122 -0.639 3.067 1.00 0.00 H new ATOM 0 HE ARG A 63 -9.382 -1.490 0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -10.507 0.061 3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -11.838 0.897 2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -11.091 -0.411 -0.243 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -12.168 0.632 0.693 1.00 0.00 H new ATOM 175 N THR A 64 -6.469 -5.717 1.853 1.00 0.00 N ATOM 176 CA THR A 64 -6.643 -6.947 1.091 1.00 0.00 C ATOM 177 C THR A 64 -7.818 -6.835 0.126 1.00 0.00 C ATOM 178 O THR A 64 -7.931 -7.609 -0.825 1.00 0.00 O ATOM 179 CB THR A 64 -6.868 -8.156 2.018 1.00 0.00 C ATOM 180 OG1 THR A 64 -8.069 -7.974 2.777 1.00 0.00 O ATOM 181 CG2 THR A 64 -5.689 -8.341 2.962 1.00 0.00 C ATOM 0 H THR A 64 -6.960 -5.702 2.747 1.00 0.00 H new ATOM 0 HA THR A 64 -5.724 -7.100 0.524 1.00 0.00 H new ATOM 0 HB THR A 64 -6.961 -9.048 1.399 1.00 0.00 H new ATOM 0 HG1 THR A 64 -8.206 -8.748 3.363 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.871 -9.201 3.607 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.781 -8.508 2.382 1.00 0.00 H new ATOM 0 HG23 THR A 64 -5.569 -7.447 3.574 1.00 0.00 H new ATOM 189 N THR A 65 -8.693 -5.865 0.376 1.00 0.00 N ATOM 190 CA THR A 65 -9.860 -5.652 -0.470 1.00 0.00 C ATOM 191 C THR A 65 -9.599 -4.562 -1.503 1.00 0.00 C ATOM 192 O THR A 65 -10.208 -4.547 -2.573 1.00 0.00 O ATOM 193 CB THR A 65 -11.096 -5.267 0.365 1.00 0.00 C ATOM 194 OG1 THR A 65 -10.891 -3.993 0.985 1.00 0.00 O ATOM 195 CG2 THR A 65 -11.378 -6.316 1.430 1.00 0.00 C ATOM 0 H THR A 65 -8.615 -5.215 1.158 1.00 0.00 H new ATOM 0 HA THR A 65 -10.055 -6.594 -0.982 1.00 0.00 H new ATOM 0 HB THR A 65 -11.955 -5.211 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.682 -3.755 1.512 1.00 0.00 H new ATOM 0 HG21 THR A 65 -12.255 -6.022 2.007 1.00 0.00 H new ATOM 0 HG22 THR A 65 -11.563 -7.278 0.953 1.00 0.00 H new ATOM 0 HG23 THR A 65 -10.518 -6.400 2.095 1.00 0.00 H new ATOM 203 N CYS A 66 -8.689 -3.650 -1.176 1.00 0.00 N ATOM 204 CA CYS A 66 -8.346 -2.555 -2.076 1.00 0.00 C ATOM 205 C CYS A 66 -7.607 -3.073 -3.306 1.00 0.00 C ATOM 206 O CYS A 66 -8.151 -3.085 -4.410 1.00 0.00 O ATOM 207 CB CYS A 66 -7.485 -1.520 -1.348 1.00 0.00 C ATOM 208 SG CYS A 66 -7.221 0.019 -2.286 1.00 0.00 S ATOM 0 H CYS A 66 -8.176 -3.648 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.272 -2.082 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.956 -1.276 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -6.516 -1.965 -1.120 1.00 0.00 H new ATOM 0 HG CYS A 66 -8.336 0.685 -2.350 1.00 0.00 H new ATOM 213 N ARG A 67 -6.364 -3.499 -3.107 1.00 0.00 N ATOM 214 CA ARG A 67 -5.550 -4.017 -4.199 1.00 0.00 C ATOM 215 C ARG A 67 -5.276 -2.931 -5.236 1.00 0.00 C ATOM 216 O ARG A 67 -5.316 -3.184 -6.439 1.00 0.00 O ATOM 217 CB ARG A 67 -6.246 -5.206 -4.863 1.00 0.00 C ATOM 218 CG ARG A 67 -6.536 -6.353 -3.909 1.00 0.00 C ATOM 219 CD ARG A 67 -5.272 -7.128 -3.569 1.00 0.00 C ATOM 220 NE ARG A 67 -4.811 -7.942 -4.691 1.00 0.00 N ATOM 221 CZ ARG A 67 -3.992 -8.979 -4.559 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.547 -9.328 -3.360 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.617 -9.670 -5.628 1.00 0.00 N ATOM 0 H ARG A 67 -5.899 -3.495 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.598 -4.347 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -7.183 -4.867 -5.305 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -5.622 -5.572 -5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.982 -5.963 -2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.267 -7.026 -4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.486 -6.431 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.461 -7.770 -2.709 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.136 -7.701 -5.627 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.834 -8.800 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.918 -10.125 -3.262 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.958 -9.405 -6.552 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.988 -10.466 -5.526 1.00 0.00 H new ATOM 237 N ALA A 68 -4.998 -1.722 -4.759 1.00 0.00 N ATOM 238 CA ALA A 68 -4.716 -0.598 -5.643 1.00 0.00 C ATOM 239 C ALA A 68 -3.217 -0.440 -5.869 1.00 0.00 C ATOM 240 O ALA A 68 -2.491 0.019 -4.987 1.00 0.00 O ATOM 241 CB ALA A 68 -5.304 0.684 -5.072 1.00 0.00 C ATOM 0 H ALA A 68 -4.962 -1.496 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 68 -5.183 -0.800 -6.607 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -5.085 1.515 -5.743 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -6.384 0.575 -4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -4.865 0.882 -4.094 1.00 0.00 H new ATOM 247 N VAL A 69 -2.758 -0.823 -7.056 1.00 0.00 N ATOM 248 CA VAL A 69 -1.344 -0.724 -7.398 1.00 0.00 C ATOM 249 C VAL A 69 -0.858 0.718 -7.309 1.00 0.00 C ATOM 250 O VAL A 69 -1.532 1.642 -7.766 1.00 0.00 O ATOM 251 CB VAL A 69 -1.070 -1.260 -8.816 1.00 0.00 C ATOM 252 CG1 VAL A 69 0.403 -1.119 -9.165 1.00 0.00 C ATOM 253 CG2 VAL A 69 -1.518 -2.709 -8.932 1.00 0.00 C ATOM 0 H VAL A 69 -3.345 -1.205 -7.797 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.800 -1.334 -6.676 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.645 -0.667 -9.528 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.577 -1.503 -10.170 1.00 0.00 H new ATOM 0 HG12 VAL A 69 0.688 -0.068 -9.124 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.002 -1.685 -8.452 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.317 -3.072 -9.940 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.972 -3.318 -8.211 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.587 -2.777 -8.728 1.00 0.00 H new ATOM 263 N LEU A 70 0.318 0.905 -6.719 1.00 0.00 N ATOM 264 CA LEU A 70 0.896 2.236 -6.570 1.00 0.00 C ATOM 265 C LEU A 70 0.605 3.096 -7.795 1.00 0.00 C ATOM 266 O LEU A 70 0.911 2.712 -8.923 1.00 0.00 O ATOM 267 CB LEU A 70 2.407 2.135 -6.351 1.00 0.00 C ATOM 268 CG LEU A 70 3.046 3.268 -5.548 1.00 0.00 C ATOM 269 CD1 LEU A 70 2.559 3.241 -4.107 1.00 0.00 C ATOM 270 CD2 LEU A 70 4.563 3.171 -5.602 1.00 0.00 C ATOM 0 H LEU A 70 0.890 0.152 -6.336 1.00 0.00 H new ATOM 0 HA LEU A 70 0.439 2.709 -5.700 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.618 1.193 -5.844 1.00 0.00 H new ATOM 0 HB3 LEU A 70 2.893 2.088 -7.326 1.00 0.00 H new ATOM 0 HG LEU A 70 2.747 4.217 -5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 70 3.024 4.055 -3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.476 3.360 -4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 70 2.828 2.289 -3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 70 5.000 3.986 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.882 2.217 -5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.895 3.241 -6.638 1.00 0.00 H new ATOM 282 N ASN A 71 0.013 4.264 -7.565 1.00 0.00 N ATOM 283 CA ASN A 71 -0.318 5.180 -8.650 1.00 0.00 C ATOM 284 C ASN A 71 0.162 6.594 -8.334 1.00 0.00 C ATOM 285 O ASN A 71 0.344 6.970 -7.176 1.00 0.00 O ATOM 286 CB ASN A 71 -1.828 5.186 -8.897 1.00 0.00 C ATOM 287 CG ASN A 71 -2.625 5.249 -7.608 1.00 0.00 C ATOM 288 OD1 ASN A 71 -2.901 6.330 -7.088 1.00 0.00 O ATOM 289 ND2 ASN A 71 -2.998 4.086 -7.086 1.00 0.00 N ATOM 0 H ASN A 71 -0.247 4.598 -6.637 1.00 0.00 H new ATOM 0 HA ASN A 71 0.190 4.835 -9.551 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -2.087 6.039 -9.523 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -2.107 4.289 -9.450 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -3.536 4.065 -6.219 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -2.747 3.214 -7.552 1.00 0.00 H new ATOM 296 N PRO A 72 0.372 7.396 -9.388 1.00 0.00 N ATOM 297 CA PRO A 72 0.833 8.781 -9.249 1.00 0.00 C ATOM 298 C PRO A 72 -0.233 9.689 -8.646 1.00 0.00 C ATOM 299 O PRO A 72 0.070 10.776 -8.152 1.00 0.00 O ATOM 300 CB PRO A 72 1.140 9.199 -10.689 1.00 0.00 C ATOM 301 CG PRO A 72 0.276 8.323 -11.530 1.00 0.00 C ATOM 302 CD PRO A 72 0.176 7.014 -10.796 1.00 0.00 C ATOM 0 HA PRO A 72 1.687 8.861 -8.577 1.00 0.00 H new ATOM 0 HB2 PRO A 72 0.914 10.253 -10.852 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.195 9.059 -10.926 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.709 8.767 -11.672 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.709 8.183 -12.521 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -0.792 6.539 -10.952 1.00 0.00 H new ATOM 0 HD3 PRO A 72 0.936 6.307 -11.130 1.00 0.00 H new ATOM 310 N LEU A 73 -1.481 9.237 -8.689 1.00 0.00 N ATOM 311 CA LEU A 73 -2.594 10.009 -8.146 1.00 0.00 C ATOM 312 C LEU A 73 -2.570 9.999 -6.621 1.00 0.00 C ATOM 313 O LEU A 73 -3.068 10.923 -5.976 1.00 0.00 O ATOM 314 CB LEU A 73 -3.924 9.448 -8.650 1.00 0.00 C ATOM 315 CG LEU A 73 -4.335 9.861 -10.063 1.00 0.00 C ATOM 316 CD1 LEU A 73 -3.805 8.868 -11.086 1.00 0.00 C ATOM 317 CD2 LEU A 73 -5.849 9.979 -10.166 1.00 0.00 C ATOM 0 H LEU A 73 -1.748 8.340 -9.094 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.490 11.039 -8.486 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.874 8.360 -8.611 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.710 9.756 -7.960 1.00 0.00 H new ATOM 0 HG LEU A 73 -3.899 10.837 -10.276 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.108 9.179 -12.086 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.717 8.834 -11.031 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.210 7.878 -10.876 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -6.123 10.274 -11.179 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -6.306 9.017 -9.932 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -6.204 10.730 -9.461 1.00 0.00 H new ATOM 329 N CYS A 74 -1.986 8.952 -6.050 1.00 0.00 N ATOM 330 CA CYS A 74 -1.896 8.822 -4.600 1.00 0.00 C ATOM 331 C CYS A 74 -1.096 9.974 -4.000 1.00 0.00 C ATOM 332 O CYS A 74 -0.319 10.630 -4.694 1.00 0.00 O ATOM 333 CB CYS A 74 -1.250 7.488 -4.225 1.00 0.00 C ATOM 334 SG CYS A 74 -2.373 6.073 -4.314 1.00 0.00 S ATOM 0 H CYS A 74 -1.567 8.180 -6.569 1.00 0.00 H new ATOM 0 HA CYS A 74 -2.907 8.854 -4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -0.403 7.308 -4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -0.854 7.560 -3.212 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.964 6.060 -5.472 1.00 0.00 H new ATOM 340 N GLN A 75 -1.294 10.216 -2.708 1.00 0.00 N ATOM 341 CA GLN A 75 -0.592 11.290 -2.016 1.00 0.00 C ATOM 342 C GLN A 75 0.683 10.773 -1.358 1.00 0.00 C ATOM 343 O GLN A 75 0.663 10.322 -0.213 1.00 0.00 O ATOM 344 CB GLN A 75 -1.502 11.927 -0.964 1.00 0.00 C ATOM 345 CG GLN A 75 -2.420 13.002 -1.522 1.00 0.00 C ATOM 346 CD GLN A 75 -1.718 14.335 -1.697 1.00 0.00 C ATOM 347 OE1 GLN A 75 -0.489 14.406 -1.705 1.00 0.00 O ATOM 348 NE2 GLN A 75 -2.498 15.400 -1.838 1.00 0.00 N ATOM 0 H GLN A 75 -1.935 9.683 -2.120 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.317 12.044 -2.753 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.108 11.148 -0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -0.885 12.361 -0.177 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.815 12.674 -2.484 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.272 13.129 -0.854 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.512 15.294 -1.825 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.083 16.324 -1.959 1.00 0.00 H new ATOM 357 N VAL A 76 1.790 10.842 -2.090 1.00 0.00 N ATOM 358 CA VAL A 76 3.075 10.381 -1.577 1.00 0.00 C ATOM 359 C VAL A 76 3.731 11.444 -0.704 1.00 0.00 C ATOM 360 O VAL A 76 3.881 12.595 -1.115 1.00 0.00 O ATOM 361 CB VAL A 76 4.035 10.009 -2.723 1.00 0.00 C ATOM 362 CG1 VAL A 76 5.326 9.425 -2.169 1.00 0.00 C ATOM 363 CG2 VAL A 76 3.368 9.035 -3.682 1.00 0.00 C ATOM 0 H VAL A 76 1.823 11.212 -3.040 1.00 0.00 H new ATOM 0 HA VAL A 76 2.877 9.493 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 76 4.282 10.915 -3.276 1.00 0.00 H new ATOM 0 HG11 VAL A 76 5.992 9.168 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.811 10.159 -1.526 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.101 8.529 -1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 76 4.061 8.783 -4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.090 8.128 -3.145 1.00 0.00 H new ATOM 0 HG23 VAL A 76 2.474 9.495 -4.104 1.00 0.00 H new ATOM 373 N ASP A 77 4.121 11.052 0.504 1.00 0.00 N ATOM 374 CA ASP A 77 4.763 11.971 1.437 1.00 0.00 C ATOM 375 C ASP A 77 6.249 11.654 1.576 1.00 0.00 C ATOM 376 O ASP A 77 6.705 11.220 2.634 1.00 0.00 O ATOM 377 CB ASP A 77 4.083 11.900 2.805 1.00 0.00 C ATOM 378 CG ASP A 77 4.165 13.212 3.561 1.00 0.00 C ATOM 379 OD1 ASP A 77 3.396 14.137 3.227 1.00 0.00 O ATOM 380 OD2 ASP A 77 4.999 13.313 4.485 1.00 0.00 O ATOM 0 H ASP A 77 4.004 10.103 0.860 1.00 0.00 H new ATOM 0 HA ASP A 77 4.661 12.982 1.042 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.037 11.625 2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 77 4.548 11.112 3.398 1.00 0.00 H new ATOM 385 N TYR A 78 6.998 11.872 0.501 1.00 0.00 N ATOM 386 CA TYR A 78 8.431 11.606 0.502 1.00 0.00 C ATOM 387 C TYR A 78 9.065 12.041 1.819 1.00 0.00 C ATOM 388 O TYR A 78 10.014 11.420 2.299 1.00 0.00 O ATOM 389 CB TYR A 78 9.106 12.330 -0.665 1.00 0.00 C ATOM 390 CG TYR A 78 8.708 11.794 -2.022 1.00 0.00 C ATOM 391 CD1 TYR A 78 8.936 10.466 -2.360 1.00 0.00 C ATOM 392 CD2 TYR A 78 8.103 12.616 -2.964 1.00 0.00 C ATOM 393 CE1 TYR A 78 8.574 9.973 -3.599 1.00 0.00 C ATOM 394 CE2 TYR A 78 7.737 12.131 -4.205 1.00 0.00 C ATOM 395 CZ TYR A 78 7.975 10.809 -4.518 1.00 0.00 C ATOM 396 OH TYR A 78 7.612 10.321 -5.752 1.00 0.00 O ATOM 0 H TYR A 78 6.636 12.232 -0.382 1.00 0.00 H new ATOM 0 HA TYR A 78 8.575 10.532 0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 78 8.859 13.390 -0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 78 10.187 12.250 -0.555 1.00 0.00 H new ATOM 0 HD1 TYR A 78 9.404 9.808 -1.643 1.00 0.00 H new ATOM 0 HD2 TYR A 78 7.915 13.652 -2.722 1.00 0.00 H new ATOM 0 HE1 TYR A 78 8.759 8.938 -3.847 1.00 0.00 H new ATOM 0 HE2 TYR A 78 7.267 12.784 -4.926 1.00 0.00 H new ATOM 0 HH TYR A 78 7.202 11.038 -6.280 1.00 0.00 H new ATOM 406 N ARG A 79 8.533 13.112 2.400 1.00 0.00 N ATOM 407 CA ARG A 79 9.046 13.631 3.662 1.00 0.00 C ATOM 408 C ARG A 79 8.991 12.564 4.751 1.00 0.00 C ATOM 409 O ARG A 79 10.020 12.156 5.287 1.00 0.00 O ATOM 410 CB ARG A 79 8.245 14.860 4.095 1.00 0.00 C ATOM 411 CG ARG A 79 8.608 16.124 3.333 1.00 0.00 C ATOM 412 CD ARG A 79 7.440 17.096 3.277 1.00 0.00 C ATOM 413 NE ARG A 79 7.432 18.008 4.417 1.00 0.00 N ATOM 414 CZ ARG A 79 8.201 19.089 4.499 1.00 0.00 C ATOM 415 NH1 ARG A 79 9.034 19.390 3.512 1.00 0.00 N ATOM 416 NH2 ARG A 79 8.136 19.871 5.569 1.00 0.00 N ATOM 0 H ARG A 79 7.747 13.637 2.017 1.00 0.00 H new ATOM 0 HA ARG A 79 10.087 13.919 3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 79 7.183 14.657 3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 79 8.404 15.030 5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 79 9.461 16.606 3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 79 8.915 15.864 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.491 17.672 2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.504 16.537 3.253 1.00 0.00 H new ATOM 0 HE ARG A 79 6.802 17.805 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 79 9.086 18.791 2.688 1.00 0.00 H new ATOM 0 HH12 ARG A 79 9.623 20.220 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 79 7.496 19.643 6.329 1.00 0.00 H new ATOM 0 HH22 ARG A 79 8.726 20.700 5.631 1.00 0.00 H new ATOM 430 N ALA A 80 7.781 12.117 5.074 1.00 0.00 N ATOM 431 CA ALA A 80 7.591 11.097 6.098 1.00 0.00 C ATOM 432 C ALA A 80 7.644 9.698 5.495 1.00 0.00 C ATOM 433 O ALA A 80 7.006 8.771 5.994 1.00 0.00 O ATOM 434 CB ALA A 80 6.270 11.314 6.819 1.00 0.00 C ATOM 0 H ALA A 80 6.918 12.446 4.641 1.00 0.00 H new ATOM 0 HA ALA A 80 8.404 11.184 6.819 1.00 0.00 H new ATOM 0 HB1 ALA A 80 6.141 10.545 7.581 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.270 12.296 7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 80 5.451 11.256 6.103 1.00 0.00 H new ATOM 440 N LYS A 81 8.408 9.551 4.418 1.00 0.00 N ATOM 441 CA LYS A 81 8.546 8.264 3.746 1.00 0.00 C ATOM 442 C LYS A 81 7.238 7.480 3.800 1.00 0.00 C ATOM 443 O LYS A 81 7.242 6.255 3.930 1.00 0.00 O ATOM 444 CB LYS A 81 9.669 7.447 4.389 1.00 0.00 C ATOM 445 CG LYS A 81 11.059 7.972 4.075 1.00 0.00 C ATOM 446 CD LYS A 81 11.476 9.062 5.049 1.00 0.00 C ATOM 447 CE LYS A 81 11.888 8.481 6.393 1.00 0.00 C ATOM 448 NZ LYS A 81 11.969 9.528 7.449 1.00 0.00 N ATOM 0 H LYS A 81 8.942 10.308 3.991 1.00 0.00 H new ATOM 0 HA LYS A 81 8.794 8.452 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 81 9.528 7.439 5.470 1.00 0.00 H new ATOM 0 HB3 LYS A 81 9.595 6.414 4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 81 11.776 7.152 4.116 1.00 0.00 H new ATOM 0 HG3 LYS A 81 11.080 8.364 3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 81 12.305 9.630 4.628 1.00 0.00 H new ATOM 0 HD3 LYS A 81 10.651 9.760 5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 81 11.171 7.717 6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 81 12.856 7.989 6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 12.253 9.092 8.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 12.672 10.244 7.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 11.039 9.980 7.561 1.00 0.00 H new ATOM 462 N LEU A 82 6.122 8.193 3.697 1.00 0.00 N ATOM 463 CA LEU A 82 4.806 7.564 3.732 1.00 0.00 C ATOM 464 C LEU A 82 4.086 7.734 2.398 1.00 0.00 C ATOM 465 O LEU A 82 4.515 8.509 1.544 1.00 0.00 O ATOM 466 CB LEU A 82 3.963 8.161 4.860 1.00 0.00 C ATOM 467 CG LEU A 82 4.217 7.597 6.258 1.00 0.00 C ATOM 468 CD1 LEU A 82 3.752 8.579 7.323 1.00 0.00 C ATOM 469 CD2 LEU A 82 3.518 6.255 6.427 1.00 0.00 C ATOM 0 H LEU A 82 6.102 9.207 3.589 1.00 0.00 H new ATOM 0 HA LEU A 82 4.944 6.499 3.916 1.00 0.00 H new ATOM 0 HB2 LEU A 82 4.137 9.237 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 82 2.911 8.015 4.617 1.00 0.00 H new ATOM 0 HG LEU A 82 5.290 7.444 6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 82 3.941 8.160 8.311 1.00 0.00 H new ATOM 0 HD12 LEU A 82 4.297 9.517 7.216 1.00 0.00 H new ATOM 0 HD13 LEU A 82 2.684 8.764 7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.710 5.868 7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 82 2.445 6.384 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 82 3.898 5.551 5.687 1.00 0.00 H new ATOM 481 N TRP A 83 2.988 7.006 2.228 1.00 0.00 N ATOM 482 CA TRP A 83 2.206 7.079 0.999 1.00 0.00 C ATOM 483 C TRP A 83 0.771 6.622 1.239 1.00 0.00 C ATOM 484 O TRP A 83 0.521 5.447 1.508 1.00 0.00 O ATOM 485 CB TRP A 83 2.852 6.222 -0.091 1.00 0.00 C ATOM 486 CG TRP A 83 2.578 4.757 0.064 1.00 0.00 C ATOM 487 CD1 TRP A 83 3.251 3.878 0.863 1.00 0.00 C ATOM 488 CD2 TRP A 83 1.558 4.001 -0.599 1.00 0.00 C ATOM 489 NE1 TRP A 83 2.711 2.620 0.737 1.00 0.00 N ATOM 490 CE2 TRP A 83 1.671 2.669 -0.153 1.00 0.00 C ATOM 491 CE3 TRP A 83 0.560 4.319 -1.523 1.00 0.00 C ATOM 492 CZ2 TRP A 83 0.824 1.660 -0.603 1.00 0.00 C ATOM 493 CZ3 TRP A 83 -0.280 3.316 -1.969 1.00 0.00 C ATOM 494 CH2 TRP A 83 -0.144 2.000 -1.508 1.00 0.00 C ATOM 0 H TRP A 83 2.619 6.359 2.925 1.00 0.00 H new ATOM 0 HA TRP A 83 2.186 8.118 0.671 1.00 0.00 H new ATOM 0 HB2 TRP A 83 2.489 6.551 -1.065 1.00 0.00 H new ATOM 0 HB3 TRP A 83 3.930 6.386 -0.081 1.00 0.00 H new ATOM 0 HD1 TRP A 83 4.085 4.133 1.500 1.00 0.00 H new ATOM 0 HE1 TRP A 83 3.033 1.785 1.227 1.00 0.00 H new ATOM 0 HE3 TRP A 83 0.447 5.331 -1.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 0.927 0.645 -0.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -1.054 3.551 -2.685 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -0.817 1.239 -1.874 1.00 0.00 H new ATOM 505 N ALA A 84 -0.168 7.557 1.139 1.00 0.00 N ATOM 506 CA ALA A 84 -1.578 7.249 1.343 1.00 0.00 C ATOM 507 C ALA A 84 -2.248 6.854 0.032 1.00 0.00 C ATOM 508 O ALA A 84 -1.978 7.440 -1.017 1.00 0.00 O ATOM 509 CB ALA A 84 -2.293 8.438 1.967 1.00 0.00 C ATOM 0 H ALA A 84 0.022 8.534 0.918 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.645 6.401 2.025 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -3.345 8.194 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.837 8.673 2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -2.209 9.301 1.306 1.00 0.00 H new ATOM 515 N CYS A 85 -3.124 5.857 0.097 1.00 0.00 N ATOM 516 CA CYS A 85 -3.833 5.382 -1.085 1.00 0.00 C ATOM 517 C CYS A 85 -4.839 6.423 -1.570 1.00 0.00 C ATOM 518 O CYS A 85 -5.342 7.227 -0.787 1.00 0.00 O ATOM 519 CB CYS A 85 -4.551 4.066 -0.780 1.00 0.00 C ATOM 520 SG CYS A 85 -4.920 3.062 -2.255 1.00 0.00 S ATOM 0 H CYS A 85 -3.360 5.362 0.957 1.00 0.00 H new ATOM 0 HA CYS A 85 -3.101 5.214 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -3.936 3.479 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -5.484 4.285 -0.260 1.00 0.00 H new ATOM 0 HG CYS A 85 -5.721 2.091 -1.930 1.00 0.00 H new ATOM 525 N ASN A 86 -5.126 6.399 -2.867 1.00 0.00 N ATOM 526 CA ASN A 86 -6.071 7.340 -3.457 1.00 0.00 C ATOM 527 C ASN A 86 -7.481 6.758 -3.473 1.00 0.00 C ATOM 528 O ASN A 86 -8.468 7.493 -3.516 1.00 0.00 O ATOM 529 CB ASN A 86 -5.641 7.703 -4.880 1.00 0.00 C ATOM 530 CG ASN A 86 -5.613 6.497 -5.800 1.00 0.00 C ATOM 531 OD1 ASN A 86 -5.153 5.421 -5.418 1.00 0.00 O ATOM 532 ND2 ASN A 86 -6.106 6.673 -7.021 1.00 0.00 N ATOM 0 H ASN A 86 -4.718 5.739 -3.529 1.00 0.00 H new ATOM 0 HA ASN A 86 -6.076 8.242 -2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -6.325 8.449 -5.284 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -4.651 8.159 -4.853 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -6.113 5.898 -7.685 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -6.477 7.583 -7.295 1.00 0.00 H new ATOM 539 N PHE A 87 -7.568 5.432 -3.439 1.00 0.00 N ATOM 540 CA PHE A 87 -8.857 4.750 -3.449 1.00 0.00 C ATOM 541 C PHE A 87 -9.356 4.508 -2.028 1.00 0.00 C ATOM 542 O PHE A 87 -10.261 5.193 -1.550 1.00 0.00 O ATOM 543 CB PHE A 87 -8.747 3.419 -4.197 1.00 0.00 C ATOM 544 CG PHE A 87 -8.625 3.576 -5.685 1.00 0.00 C ATOM 545 CD1 PHE A 87 -9.756 3.651 -6.483 1.00 0.00 C ATOM 546 CD2 PHE A 87 -7.379 3.649 -6.288 1.00 0.00 C ATOM 547 CE1 PHE A 87 -9.646 3.795 -7.853 1.00 0.00 C ATOM 548 CE2 PHE A 87 -7.263 3.793 -7.658 1.00 0.00 C ATOM 549 CZ PHE A 87 -8.398 3.867 -8.441 1.00 0.00 C ATOM 0 H PHE A 87 -6.761 4.809 -3.404 1.00 0.00 H new ATOM 0 HA PHE A 87 -9.575 5.390 -3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -7.880 2.873 -3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -9.625 2.813 -3.974 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -10.734 3.596 -6.029 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -6.488 3.593 -5.680 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -10.535 3.851 -8.464 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -6.286 3.848 -8.115 1.00 0.00 H new ATOM 0 HZ PHE A 87 -8.310 3.981 -9.511 1.00 0.00 H new ATOM 559 N CYS A 88 -8.760 3.528 -1.357 1.00 0.00 N ATOM 560 CA CYS A 88 -9.143 3.193 0.010 1.00 0.00 C ATOM 561 C CYS A 88 -8.839 4.349 0.959 1.00 0.00 C ATOM 562 O CYS A 88 -9.535 4.549 1.954 1.00 0.00 O ATOM 563 CB CYS A 88 -8.412 1.932 0.472 1.00 0.00 C ATOM 564 SG CYS A 88 -6.646 2.190 0.842 1.00 0.00 S ATOM 0 H CYS A 88 -8.010 2.952 -1.738 1.00 0.00 H new ATOM 0 HA CYS A 88 -10.217 3.007 0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -8.906 1.544 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -8.503 1.169 -0.301 1.00 0.00 H new ATOM 0 HG CYS A 88 -5.964 1.157 0.445 1.00 0.00 H new ATOM 569 N TYR A 89 -7.794 5.106 0.643 1.00 0.00 N ATOM 570 CA TYR A 89 -7.395 6.240 1.468 1.00 0.00 C ATOM 571 C TYR A 89 -6.800 5.769 2.791 1.00 0.00 C ATOM 572 O TYR A 89 -7.162 6.265 3.858 1.00 0.00 O ATOM 573 CB TYR A 89 -8.594 7.153 1.732 1.00 0.00 C ATOM 574 CG TYR A 89 -8.214 8.595 1.982 1.00 0.00 C ATOM 575 CD1 TYR A 89 -7.482 9.314 1.046 1.00 0.00 C ATOM 576 CD2 TYR A 89 -8.588 9.238 3.156 1.00 0.00 C ATOM 577 CE1 TYR A 89 -7.132 10.631 1.272 1.00 0.00 C ATOM 578 CE2 TYR A 89 -8.244 10.555 3.390 1.00 0.00 C ATOM 579 CZ TYR A 89 -7.515 11.247 2.445 1.00 0.00 C ATOM 580 OH TYR A 89 -7.170 12.560 2.673 1.00 0.00 O ATOM 0 H TYR A 89 -7.208 4.955 -0.178 1.00 0.00 H new ATOM 0 HA TYR A 89 -6.633 6.800 0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -9.270 7.107 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -9.144 6.776 2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.181 8.835 0.126 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -9.158 8.698 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.561 11.175 0.534 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -8.544 11.040 4.307 1.00 0.00 H new ATOM 0 HH TYR A 89 -7.517 12.843 3.545 1.00 0.00 H new ATOM 590 N GLN A 90 -5.885 4.808 2.712 1.00 0.00 N ATOM 591 CA GLN A 90 -5.239 4.269 3.903 1.00 0.00 C ATOM 592 C GLN A 90 -3.729 4.478 3.845 1.00 0.00 C ATOM 593 O GLN A 90 -3.066 4.033 2.908 1.00 0.00 O ATOM 594 CB GLN A 90 -5.554 2.780 4.049 1.00 0.00 C ATOM 595 CG GLN A 90 -4.721 2.083 5.113 1.00 0.00 C ATOM 596 CD GLN A 90 -5.137 2.462 6.521 1.00 0.00 C ATOM 597 OE1 GLN A 90 -4.516 3.504 7.062 1.00 0.00 O flip ATOM 598 NE2 GLN A 90 -6.006 1.826 7.117 1.00 0.00 N flip ATOM 0 H GLN A 90 -5.575 4.387 1.836 1.00 0.00 H new ATOM 0 HA GLN A 90 -5.628 4.803 4.770 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -6.610 2.663 4.292 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -5.391 2.287 3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -4.811 1.004 4.990 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -3.670 2.334 4.969 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -6.458 1.032 6.664 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -6.274 2.093 8.064 1.00 0.00 H new ATOM 607 N ARG A 91 -3.192 5.159 4.852 1.00 0.00 N ATOM 608 CA ARG A 91 -1.761 5.428 4.915 1.00 0.00 C ATOM 609 C ARG A 91 -0.969 4.132 5.064 1.00 0.00 C ATOM 610 O ARG A 91 -1.295 3.287 5.896 1.00 0.00 O ATOM 611 CB ARG A 91 -1.447 6.366 6.082 1.00 0.00 C ATOM 612 CG ARG A 91 -1.746 7.827 5.787 1.00 0.00 C ATOM 613 CD ARG A 91 -1.458 8.709 6.992 1.00 0.00 C ATOM 614 NE ARG A 91 -2.399 8.471 8.083 1.00 0.00 N ATOM 615 CZ ARG A 91 -2.308 9.055 9.272 1.00 0.00 C ATOM 616 NH1 ARG A 91 -1.324 9.907 9.523 1.00 0.00 N ATOM 617 NH2 ARG A 91 -3.204 8.787 10.214 1.00 0.00 N ATOM 0 H ARG A 91 -3.727 5.534 5.635 1.00 0.00 H new ATOM 0 HA ARG A 91 -1.467 5.908 3.982 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -2.024 6.055 6.953 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -0.394 6.265 6.345 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -1.145 8.159 4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -2.791 7.934 5.498 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -0.443 8.523 7.342 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -1.506 9.756 6.694 1.00 0.00 H new ATOM 0 HE ARG A 91 -3.168 7.821 7.923 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -0.634 10.116 8.802 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -1.257 10.354 10.437 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -3.963 8.132 10.025 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -3.134 9.236 11.127 1.00 0.00 H new ATOM 631 N ASN A 92 0.070 3.983 4.250 1.00 0.00 N ATOM 632 CA ASN A 92 0.908 2.789 4.290 1.00 0.00 C ATOM 633 C ASN A 92 2.387 3.160 4.251 1.00 0.00 C ATOM 634 O ASN A 92 2.746 4.281 3.890 1.00 0.00 O ATOM 635 CB ASN A 92 0.571 1.865 3.117 1.00 0.00 C ATOM 636 CG ASN A 92 -0.916 1.590 3.007 1.00 0.00 C ATOM 637 OD1 ASN A 92 -1.517 0.996 3.903 1.00 0.00 O ATOM 638 ND2 ASN A 92 -1.517 2.020 1.904 1.00 0.00 N ATOM 0 H ASN A 92 0.353 4.673 3.554 1.00 0.00 H new ATOM 0 HA ASN A 92 0.708 2.266 5.225 1.00 0.00 H new ATOM 0 HB2 ASN A 92 0.924 2.316 2.190 1.00 0.00 H new ATOM 0 HB3 ASN A 92 1.104 0.922 3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -2.516 1.863 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -0.979 2.508 1.187 1.00 0.00 H new ATOM 645 N GLN A 93 3.240 2.212 4.624 1.00 0.00 N ATOM 646 CA GLN A 93 4.680 2.440 4.632 1.00 0.00 C ATOM 647 C GLN A 93 5.343 1.774 3.430 1.00 0.00 C ATOM 648 O GLN A 93 4.858 0.762 2.923 1.00 0.00 O ATOM 649 CB GLN A 93 5.294 1.909 5.928 1.00 0.00 C ATOM 650 CG GLN A 93 5.057 2.811 7.128 1.00 0.00 C ATOM 651 CD GLN A 93 3.715 2.563 7.788 1.00 0.00 C ATOM 652 OE1 GLN A 93 2.673 2.588 7.131 1.00 0.00 O ATOM 653 NE2 GLN A 93 3.732 2.322 9.093 1.00 0.00 N ATOM 0 H GLN A 93 2.959 1.279 4.925 1.00 0.00 H new ATOM 0 HA GLN A 93 4.853 3.514 4.570 1.00 0.00 H new ATOM 0 HB2 GLN A 93 4.881 0.923 6.138 1.00 0.00 H new ATOM 0 HB3 GLN A 93 6.367 1.782 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 93 5.851 2.654 7.858 1.00 0.00 H new ATOM 0 HG3 GLN A 93 5.115 3.853 6.812 1.00 0.00 H new ATOM 0 HE21 GLN A 93 4.618 2.311 9.598 1.00 0.00 H new ATOM 0 HE22 GLN A 93 2.859 2.148 9.591 1.00 0.00 H new ATOM 662 N PHE A 94 6.453 2.348 2.980 1.00 0.00 N ATOM 663 CA PHE A 94 7.182 1.810 1.837 1.00 0.00 C ATOM 664 C PHE A 94 7.784 0.448 2.168 1.00 0.00 C ATOM 665 O PHE A 94 8.089 0.139 3.320 1.00 0.00 O ATOM 666 CB PHE A 94 8.287 2.778 1.409 1.00 0.00 C ATOM 667 CG PHE A 94 7.768 4.057 0.817 1.00 0.00 C ATOM 668 CD1 PHE A 94 6.910 4.034 -0.270 1.00 0.00 C ATOM 669 CD2 PHE A 94 8.137 5.282 1.349 1.00 0.00 C ATOM 670 CE1 PHE A 94 6.431 5.210 -0.817 1.00 0.00 C ATOM 671 CE2 PHE A 94 7.661 6.461 0.806 1.00 0.00 C ATOM 672 CZ PHE A 94 6.806 6.425 -0.278 1.00 0.00 C ATOM 0 H PHE A 94 6.868 3.185 3.389 1.00 0.00 H new ATOM 0 HA PHE A 94 6.478 1.686 1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 94 8.908 3.013 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 94 8.929 2.284 0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 94 6.612 3.087 -0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 94 8.804 5.316 2.198 1.00 0.00 H new ATOM 0 HE1 PHE A 94 5.764 5.178 -1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 94 7.958 7.409 1.229 1.00 0.00 H new ATOM 0 HZ PHE A 94 6.432 7.345 -0.703 1.00 0.00 H new ATOM 682 N PRO A 95 7.959 -0.388 1.133 1.00 0.00 N ATOM 683 CA PRO A 95 8.525 -1.731 1.288 1.00 0.00 C ATOM 684 C PRO A 95 10.009 -1.698 1.638 1.00 0.00 C ATOM 685 O PRO A 95 10.660 -0.655 1.587 1.00 0.00 O ATOM 686 CB PRO A 95 8.315 -2.365 -0.090 1.00 0.00 C ATOM 687 CG PRO A 95 8.255 -1.213 -1.032 1.00 0.00 C ATOM 688 CD PRO A 95 7.618 -0.086 -0.267 1.00 0.00 C ATOM 0 HA PRO A 95 8.053 -2.281 2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 95 9.132 -3.041 -0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 95 7.396 -2.950 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 95 9.252 -0.937 -1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 95 7.671 -1.463 -1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 95 8.011 0.882 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 95 6.539 -0.056 -0.420 1.00 0.00 H new ATOM 696 N PRO A 96 10.558 -2.866 2.002 1.00 0.00 N ATOM 697 CA PRO A 96 11.972 -2.997 2.368 1.00 0.00 C ATOM 698 C PRO A 96 12.898 -2.823 1.169 1.00 0.00 C ATOM 699 O PRO A 96 13.968 -2.224 1.281 1.00 0.00 O ATOM 700 CB PRO A 96 12.066 -4.424 2.914 1.00 0.00 C ATOM 701 CG PRO A 96 10.946 -5.155 2.260 1.00 0.00 C ATOM 702 CD PRO A 96 9.841 -4.150 2.085 1.00 0.00 C ATOM 0 HA PRO A 96 12.282 -2.233 3.080 1.00 0.00 H new ATOM 0 HB2 PRO A 96 13.028 -4.877 2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 96 11.968 -4.440 4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 96 11.256 -5.565 1.299 1.00 0.00 H new ATOM 0 HG3 PRO A 96 10.617 -5.994 2.873 1.00 0.00 H new ATOM 0 HD2 PRO A 96 9.260 -4.345 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 96 9.145 -4.168 2.923 1.00 0.00 H new ATOM 710 N SER A 97 12.481 -3.350 0.022 1.00 0.00 N ATOM 711 CA SER A 97 13.275 -3.255 -1.196 1.00 0.00 C ATOM 712 C SER A 97 12.504 -2.527 -2.293 1.00 0.00 C ATOM 713 O SER A 97 11.851 -3.153 -3.129 1.00 0.00 O ATOM 714 CB SER A 97 13.676 -4.651 -1.679 1.00 0.00 C ATOM 715 OG SER A 97 14.684 -5.206 -0.853 1.00 0.00 O ATOM 0 H SER A 97 11.597 -3.847 -0.089 1.00 0.00 H new ATOM 0 HA SER A 97 14.175 -2.684 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 97 12.803 -5.303 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 97 14.034 -4.595 -2.707 1.00 0.00 H new ATOM 0 HG SER A 97 14.921 -6.098 -1.181 1.00 0.00 H new ATOM 721 N TYR A 98 12.583 -1.201 -2.283 1.00 0.00 N ATOM 722 CA TYR A 98 11.891 -0.387 -3.274 1.00 0.00 C ATOM 723 C TYR A 98 12.879 0.226 -4.262 1.00 0.00 C ATOM 724 O TYR A 98 12.670 1.332 -4.760 1.00 0.00 O ATOM 725 CB TYR A 98 11.088 0.719 -2.586 1.00 0.00 C ATOM 726 CG TYR A 98 11.878 1.987 -2.357 1.00 0.00 C ATOM 727 CD1 TYR A 98 12.952 2.010 -1.476 1.00 0.00 C ATOM 728 CD2 TYR A 98 11.550 3.163 -3.020 1.00 0.00 C ATOM 729 CE1 TYR A 98 13.677 3.167 -1.262 1.00 0.00 C ATOM 730 CE2 TYR A 98 12.270 4.324 -2.814 1.00 0.00 C ATOM 731 CZ TYR A 98 13.332 4.321 -1.934 1.00 0.00 C ATOM 732 OH TYR A 98 14.051 5.476 -1.725 1.00 0.00 O ATOM 0 H TYR A 98 13.120 -0.667 -1.599 1.00 0.00 H new ATOM 0 HA TYR A 98 11.208 -1.034 -3.825 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.212 0.951 -3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 98 10.724 0.350 -1.627 1.00 0.00 H new ATOM 0 HD1 TYR A 98 13.225 1.108 -0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 98 10.718 3.170 -3.708 1.00 0.00 H new ATOM 0 HE1 TYR A 98 14.509 3.168 -0.573 1.00 0.00 H new ATOM 0 HE2 TYR A 98 12.003 5.229 -3.339 1.00 0.00 H new ATOM 0 HH TYR A 98 13.679 6.197 -2.275 1.00 0.00 H new