USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 71 ASN : amide:sc= 0.492 K(o=0.29,f=-5.8!) USER MOD Set 1.2: A 74 CYS SG : rot 87:sc= -0.143 USER MOD Set 1.3: A 86 ASN : amide:sc= -0.0581 K(o=0.29,f=0.9) USER MOD Set 2.1: A 61 CYS SG : rot 125:sc= 0.759 USER MOD Set 2.2: A 66 CYS SG : rot 80:sc= -1.45 USER MOD Set 2.3: A 85 CYS SG : rot -165:sc= 0.443 USER MOD Set 2.4: A 88 CYS SG : rot -136:sc= -2.06 USER MOD Set 2.5: A 92 ASN : amide:sc= -0.091 X(o=-2.4,f=-2.4) 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 130:sc= -0.848 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 : amide:sc=-0.00506 K(o=-0.0051,f=-1.3) USER MOD Single : A 93 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 97 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N VAL A 59 1.811 -5.100 -3.262 1.00 0.00 N ATOM 96 CA VAL A 59 1.006 -4.651 -2.132 1.00 0.00 C ATOM 97 C VAL A 59 -0.474 -4.937 -2.364 1.00 0.00 C ATOM 98 O VAL A 59 -1.187 -4.131 -2.964 1.00 0.00 O ATOM 99 CB VAL A 59 1.192 -3.144 -1.874 1.00 0.00 C ATOM 100 CG1 VAL A 59 0.273 -2.676 -0.756 1.00 0.00 C ATOM 101 CG2 VAL A 59 2.645 -2.836 -1.546 1.00 0.00 C ATOM 0 HA VAL A 59 1.348 -5.206 -1.259 1.00 0.00 H new ATOM 0 HB VAL A 59 0.925 -2.602 -2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.419 -1.609 -0.588 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.764 -2.861 -1.036 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.505 -3.222 0.158 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.759 -1.767 -1.367 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.941 -3.387 -0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.278 -3.133 -2.383 1.00 0.00 H new ATOM 111 N LEU A 60 -0.931 -6.088 -1.884 1.00 0.00 N ATOM 112 CA LEU A 60 -2.327 -6.481 -2.038 1.00 0.00 C ATOM 113 C LEU A 60 -3.167 -5.975 -0.870 1.00 0.00 C ATOM 114 O LEU A 60 -2.825 -6.189 0.293 1.00 0.00 O ATOM 115 CB LEU A 60 -2.441 -8.003 -2.141 1.00 0.00 C ATOM 116 CG LEU A 60 -1.639 -8.662 -3.264 1.00 0.00 C ATOM 117 CD1 LEU A 60 -1.687 -10.176 -3.138 1.00 0.00 C ATOM 118 CD2 LEU A 60 -2.164 -8.221 -4.623 1.00 0.00 C ATOM 0 H LEU A 60 -0.355 -6.766 -1.385 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.706 -6.032 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.123 -8.436 -1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.492 -8.260 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.600 -8.344 -3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.111 -10.627 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.263 -10.475 -2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.722 -10.513 -3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.582 -8.699 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.211 -8.509 -4.720 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.076 -7.138 -4.713 1.00 0.00 H new ATOM 130 N CYS A 61 -4.270 -5.304 -1.188 1.00 0.00 N ATOM 131 CA CYS A 61 -5.161 -4.769 -0.166 1.00 0.00 C ATOM 132 C CYS A 61 -5.219 -5.696 1.045 1.00 0.00 C ATOM 133 O CYS A 61 -5.073 -6.912 0.916 1.00 0.00 O ATOM 134 CB CYS A 61 -6.565 -4.570 -0.738 1.00 0.00 C ATOM 135 SG CYS A 61 -7.659 -3.560 0.312 1.00 0.00 S ATOM 0 H CYS A 61 -4.567 -5.118 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.767 -3.805 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.483 -4.099 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.025 -5.546 -0.891 1.00 0.00 H new ATOM 0 HG CYS A 61 -8.119 -2.558 -0.377 1.00 0.00 H new ATOM 140 N SER A 62 -5.434 -5.113 2.220 1.00 0.00 N ATOM 141 CA SER A 62 -5.509 -5.886 3.454 1.00 0.00 C ATOM 142 C SER A 62 -6.692 -6.848 3.422 1.00 0.00 C ATOM 143 O SER A 62 -6.544 -8.041 3.689 1.00 0.00 O ATOM 144 CB SER A 62 -5.630 -4.951 4.659 1.00 0.00 C ATOM 145 OG SER A 62 -5.475 -5.663 5.875 1.00 0.00 O ATOM 0 H SER A 62 -5.559 -4.108 2.343 1.00 0.00 H new ATOM 0 HA SER A 62 -4.592 -6.469 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 62 -4.874 -4.168 4.593 1.00 0.00 H new ATOM 0 HB3 SER A 62 -6.602 -4.458 4.644 1.00 0.00 H new ATOM 0 HG SER A 62 -5.555 -5.043 6.630 1.00 0.00 H new ATOM 151 N ARG A 63 -7.867 -6.321 3.093 1.00 0.00 N ATOM 152 CA ARG A 63 -9.077 -7.132 3.027 1.00 0.00 C ATOM 153 C ARG A 63 -8.873 -8.340 2.117 1.00 0.00 C ATOM 154 O ARG A 63 -8.274 -8.230 1.046 1.00 0.00 O ATOM 155 CB ARG A 63 -10.252 -6.292 2.522 1.00 0.00 C ATOM 156 CG ARG A 63 -11.609 -6.814 2.966 1.00 0.00 C ATOM 157 CD ARG A 63 -12.676 -5.735 2.880 1.00 0.00 C ATOM 158 NE ARG A 63 -14.013 -6.299 2.715 1.00 0.00 N ATOM 159 CZ ARG A 63 -14.676 -6.917 3.687 1.00 0.00 C ATOM 160 NH1 ARG A 63 -14.128 -7.048 4.887 1.00 0.00 N ATOM 161 NH2 ARG A 63 -15.889 -7.404 3.459 1.00 0.00 N ATOM 0 H ARG A 63 -8.007 -5.336 2.868 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.300 -7.490 4.032 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -10.133 -5.267 2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.223 -6.260 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -11.896 -7.661 2.343 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -11.542 -7.180 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -12.649 -5.125 3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -12.456 -5.073 2.042 1.00 0.00 H new ATOM 0 HE ARG A 63 -14.463 -6.214 1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -13.196 -6.674 5.066 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -14.638 -7.523 5.632 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -16.314 -7.304 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -16.397 -7.878 4.206 1.00 0.00 H new ATOM 175 N THR A 64 -9.374 -9.492 2.550 1.00 0.00 N ATOM 176 CA THR A 64 -9.245 -10.720 1.777 1.00 0.00 C ATOM 177 C THR A 64 -10.217 -10.735 0.602 1.00 0.00 C ATOM 178 O THR A 64 -9.942 -11.334 -0.438 1.00 0.00 O ATOM 179 CB THR A 64 -9.496 -11.964 2.651 1.00 0.00 C ATOM 180 OG1 THR A 64 -9.309 -13.153 1.876 1.00 0.00 O ATOM 181 CG2 THR A 64 -10.904 -11.944 3.228 1.00 0.00 C ATOM 0 H THR A 64 -9.873 -9.600 3.433 1.00 0.00 H new ATOM 0 HA THR A 64 -8.223 -10.750 1.400 1.00 0.00 H new ATOM 0 HB THR A 64 -8.782 -11.953 3.475 1.00 0.00 H new ATOM 0 HG1 THR A 64 -9.469 -13.939 2.439 1.00 0.00 H new ATOM 0 HG21 THR A 64 -11.059 -12.832 3.841 1.00 0.00 H new ATOM 0 HG22 THR A 64 -11.033 -11.052 3.841 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.630 -11.934 2.415 1.00 0.00 H new ATOM 189 N THR A 65 -11.355 -10.070 0.774 1.00 0.00 N ATOM 190 CA THR A 65 -12.368 -10.006 -0.272 1.00 0.00 C ATOM 191 C THR A 65 -11.973 -9.016 -1.361 1.00 0.00 C ATOM 192 O THR A 65 -12.259 -9.227 -2.540 1.00 0.00 O ATOM 193 CB THR A 65 -13.741 -9.603 0.299 1.00 0.00 C ATOM 194 OG1 THR A 65 -13.662 -8.301 0.890 1.00 0.00 O ATOM 195 CG2 THR A 65 -14.212 -10.610 1.338 1.00 0.00 C ATOM 0 H THR A 65 -11.598 -9.568 1.628 1.00 0.00 H new ATOM 0 HA THR A 65 -12.441 -11.005 -0.702 1.00 0.00 H new ATOM 0 HB THR A 65 -14.460 -9.587 -0.520 1.00 0.00 H new ATOM 0 HG1 THR A 65 -14.390 -7.742 0.548 1.00 0.00 H new ATOM 0 HG21 THR A 65 -15.183 -10.304 1.727 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.299 -11.594 0.878 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.492 -10.654 2.155 1.00 0.00 H new ATOM 203 N CYS A 66 -11.313 -7.935 -0.960 1.00 0.00 N ATOM 204 CA CYS A 66 -10.878 -6.910 -1.901 1.00 0.00 C ATOM 205 C CYS A 66 -9.602 -7.339 -2.620 1.00 0.00 C ATOM 206 O CYS A 66 -9.625 -7.662 -3.808 1.00 0.00 O ATOM 207 CB CYS A 66 -10.645 -5.585 -1.174 1.00 0.00 C ATOM 208 SG CYS A 66 -10.392 -4.162 -2.283 1.00 0.00 S ATOM 0 H CYS A 66 -11.067 -7.746 0.012 1.00 0.00 H new ATOM 0 HA CYS A 66 -11.666 -6.776 -2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -11.500 -5.382 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -9.774 -5.687 -0.526 1.00 0.00 H new ATOM 0 HG CYS A 66 -11.542 -3.742 -2.719 1.00 0.00 H new ATOM 213 N ARG A 67 -8.491 -7.341 -1.891 1.00 0.00 N ATOM 214 CA ARG A 67 -7.205 -7.729 -2.458 1.00 0.00 C ATOM 215 C ARG A 67 -6.842 -6.838 -3.643 1.00 0.00 C ATOM 216 O ARG A 67 -6.288 -7.306 -4.637 1.00 0.00 O ATOM 217 CB ARG A 67 -7.239 -9.193 -2.900 1.00 0.00 C ATOM 218 CG ARG A 67 -7.382 -10.174 -1.747 1.00 0.00 C ATOM 219 CD ARG A 67 -6.044 -10.442 -1.076 1.00 0.00 C ATOM 220 NE ARG A 67 -5.173 -11.273 -1.903 1.00 0.00 N ATOM 221 CZ ARG A 67 -4.098 -11.900 -1.440 1.00 0.00 C ATOM 222 NH1 ARG A 67 -3.762 -11.791 -0.162 1.00 0.00 N ATOM 223 NH2 ARG A 67 -3.355 -12.638 -2.255 1.00 0.00 N ATOM 0 H ARG A 67 -8.455 -7.078 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.445 -7.607 -1.686 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.069 -9.336 -3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.324 -9.420 -3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.085 -9.777 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.800 -11.111 -2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.548 -9.495 -0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.211 -10.934 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 67 -5.403 -11.378 -2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.330 -11.224 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.936 -12.274 0.191 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.609 -12.724 -3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.530 -13.119 -1.897 1.00 0.00 H new ATOM 237 N ALA A 68 -7.159 -5.553 -3.529 1.00 0.00 N ATOM 238 CA ALA A 68 -6.865 -4.596 -4.589 1.00 0.00 C ATOM 239 C ALA A 68 -5.374 -4.281 -4.647 1.00 0.00 C ATOM 240 O ALA A 68 -4.764 -3.936 -3.636 1.00 0.00 O ATOM 241 CB ALA A 68 -7.669 -3.320 -4.386 1.00 0.00 C ATOM 0 H ALA A 68 -7.620 -5.150 -2.713 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.151 -5.045 -5.540 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -7.440 -2.614 -5.185 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -8.733 -3.554 -4.403 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -7.411 -2.876 -3.425 1.00 0.00 H new ATOM 247 N ALA A 69 -4.794 -4.403 -5.836 1.00 0.00 N ATOM 248 CA ALA A 69 -3.375 -4.130 -6.025 1.00 0.00 C ATOM 249 C ALA A 69 -3.102 -2.630 -6.045 1.00 0.00 C ATOM 250 O ALA A 69 -3.851 -1.861 -6.649 1.00 0.00 O ATOM 251 CB ALA A 69 -2.880 -4.776 -7.311 1.00 0.00 C ATOM 0 H ALA A 69 -5.285 -4.689 -6.683 1.00 0.00 H new ATOM 0 HA ALA A 69 -2.832 -4.560 -5.183 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.819 -4.564 -7.440 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -3.031 -5.854 -7.258 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.436 -4.373 -8.158 1.00 0.00 H new ATOM 257 N LEU A 70 -2.028 -2.220 -5.381 1.00 0.00 N ATOM 258 CA LEU A 70 -1.656 -0.810 -5.323 1.00 0.00 C ATOM 259 C LEU A 70 -1.844 -0.140 -6.680 1.00 0.00 C ATOM 260 O LEU A 70 -1.180 -0.491 -7.654 1.00 0.00 O ATOM 261 CB LEU A 70 -0.204 -0.664 -4.866 1.00 0.00 C ATOM 262 CG LEU A 70 0.219 0.734 -4.411 1.00 0.00 C ATOM 263 CD1 LEU A 70 -0.546 1.143 -3.162 1.00 0.00 C ATOM 264 CD2 LEU A 70 1.719 0.782 -4.160 1.00 0.00 C ATOM 0 H LEU A 70 -1.399 -2.843 -4.875 1.00 0.00 H new ATOM 0 HA LEU A 70 -2.309 -0.317 -4.602 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.031 -1.360 -4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.446 -0.970 -5.685 1.00 0.00 H new ATOM 0 HG LEU A 70 -0.019 1.441 -5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.232 2.140 -2.853 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -1.615 1.149 -3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -0.340 0.433 -2.361 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.002 1.784 -3.837 1.00 0.00 H new ATOM 0 HD22 LEU A 70 1.981 0.063 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 70 2.250 0.534 -5.079 1.00 0.00 H new ATOM 276 N ASN A 71 -2.754 0.827 -6.735 1.00 0.00 N ATOM 277 CA ASN A 71 -3.028 1.548 -7.973 1.00 0.00 C ATOM 278 C ASN A 71 -3.006 3.056 -7.741 1.00 0.00 C ATOM 279 O ASN A 71 -3.195 3.540 -6.625 1.00 0.00 O ATOM 280 CB ASN A 71 -4.386 1.128 -8.542 1.00 0.00 C ATOM 281 CG ASN A 71 -5.445 0.989 -7.466 1.00 0.00 C ATOM 282 OD1 ASN A 71 -5.247 1.409 -6.326 1.00 0.00 O ATOM 283 ND2 ASN A 71 -6.578 0.397 -7.825 1.00 0.00 N ATOM 0 H ASN A 71 -3.314 1.129 -5.938 1.00 0.00 H new ATOM 0 HA ASN A 71 -2.247 1.297 -8.691 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -4.713 1.864 -9.277 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -4.279 0.179 -9.068 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -7.328 0.275 -7.144 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -6.699 0.064 -8.782 1.00 0.00 H new ATOM 290 N PRO A 72 -2.770 3.817 -8.820 1.00 0.00 N ATOM 291 CA PRO A 72 -2.718 5.281 -8.760 1.00 0.00 C ATOM 292 C PRO A 72 -4.088 5.899 -8.502 1.00 0.00 C ATOM 293 O PRO A 72 -4.228 7.122 -8.448 1.00 0.00 O ATOM 294 CB PRO A 72 -2.207 5.675 -10.148 1.00 0.00 C ATOM 295 CG PRO A 72 -2.605 4.545 -11.034 1.00 0.00 C ATOM 296 CD PRO A 72 -2.536 3.307 -10.182 1.00 0.00 C ATOM 0 HA PRO A 72 -2.088 5.633 -7.943 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -2.650 6.614 -10.481 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -1.126 5.815 -10.147 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -3.611 4.693 -11.427 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -1.936 4.467 -11.891 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -3.291 2.576 -10.473 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -1.567 2.815 -10.266 1.00 0.00 H new ATOM 304 N LEU A 73 -5.096 5.048 -8.344 1.00 0.00 N ATOM 305 CA LEU A 73 -6.456 5.511 -8.091 1.00 0.00 C ATOM 306 C LEU A 73 -6.709 5.665 -6.595 1.00 0.00 C ATOM 307 O LEU A 73 -7.301 6.651 -6.153 1.00 0.00 O ATOM 308 CB LEU A 73 -7.468 4.536 -8.693 1.00 0.00 C ATOM 309 CG LEU A 73 -7.501 4.461 -10.220 1.00 0.00 C ATOM 310 CD1 LEU A 73 -8.392 3.316 -10.679 1.00 0.00 C ATOM 311 CD2 LEU A 73 -7.980 5.780 -10.809 1.00 0.00 C ATOM 0 H LEU A 73 -4.997 4.034 -8.387 1.00 0.00 H new ATOM 0 HA LEU A 73 -6.575 6.486 -8.563 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -7.258 3.539 -8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -8.462 4.812 -8.341 1.00 0.00 H new ATOM 0 HG LEU A 73 -6.488 4.273 -10.577 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -8.403 3.278 -11.768 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -8.006 2.375 -10.287 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -9.406 3.474 -10.311 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -7.997 5.708 -11.896 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -8.984 5.998 -10.444 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -7.303 6.580 -10.509 1.00 0.00 H new ATOM 323 N CYS A 74 -6.255 4.687 -5.820 1.00 0.00 N ATOM 324 CA CYS A 74 -6.431 4.714 -4.372 1.00 0.00 C ATOM 325 C CYS A 74 -5.884 6.010 -3.782 1.00 0.00 C ATOM 326 O CYS A 74 -5.020 6.655 -4.374 1.00 0.00 O ATOM 327 CB CYS A 74 -5.735 3.513 -3.730 1.00 0.00 C ATOM 328 SG CYS A 74 -6.619 1.949 -3.937 1.00 0.00 S ATOM 0 H CYS A 74 -5.762 3.865 -6.170 1.00 0.00 H new ATOM 0 HA CYS A 74 -7.499 4.662 -4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -4.737 3.413 -4.158 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -5.607 3.707 -2.665 1.00 0.00 H new ATOM 0 HG CYS A 74 -6.265 1.396 -5.059 1.00 0.00 H new ATOM 334 N GLN A 75 -6.396 6.384 -2.614 1.00 0.00 N ATOM 335 CA GLN A 75 -5.959 7.604 -1.945 1.00 0.00 C ATOM 336 C GLN A 75 -4.772 7.329 -1.030 1.00 0.00 C ATOM 337 O GLN A 75 -4.931 6.792 0.067 1.00 0.00 O ATOM 338 CB GLN A 75 -7.111 8.209 -1.140 1.00 0.00 C ATOM 339 CG GLN A 75 -8.149 8.913 -1.997 1.00 0.00 C ATOM 340 CD GLN A 75 -7.797 10.363 -2.268 1.00 0.00 C ATOM 341 OE1 GLN A 75 -6.731 10.664 -2.807 1.00 0.00 O ATOM 342 NE2 GLN A 75 -8.692 11.270 -1.896 1.00 0.00 N ATOM 0 H GLN A 75 -7.113 5.861 -2.112 1.00 0.00 H new ATOM 0 HA GLN A 75 -5.646 8.315 -2.709 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -7.599 7.419 -0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.706 8.919 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -8.251 8.385 -2.945 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -9.118 8.865 -1.500 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -9.562 10.976 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.509 12.261 -2.054 1.00 0.00 H new ATOM 351 N VAL A 76 -3.580 7.699 -1.487 1.00 0.00 N ATOM 352 CA VAL A 76 -2.364 7.493 -0.708 1.00 0.00 C ATOM 353 C VAL A 76 -2.089 8.680 0.207 1.00 0.00 C ATOM 354 O VAL A 76 -1.848 9.794 -0.259 1.00 0.00 O ATOM 355 CB VAL A 76 -1.144 7.269 -1.621 1.00 0.00 C ATOM 356 CG1 VAL A 76 0.114 7.064 -0.791 1.00 0.00 C ATOM 357 CG2 VAL A 76 -1.381 6.084 -2.545 1.00 0.00 C ATOM 0 H VAL A 76 -3.430 8.143 -2.393 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.524 6.601 -0.102 1.00 0.00 H new ATOM 0 HB VAL A 76 -1.004 8.158 -2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.965 6.907 -1.453 1.00 0.00 H new ATOM 0 HG12 VAL A 76 0.291 7.946 -0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -0.012 6.192 -0.149 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.509 5.940 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -1.547 5.186 -1.950 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -2.257 6.276 -3.165 1.00 0.00 H new ATOM 367 N ASP A 77 -2.127 8.436 1.512 1.00 0.00 N ATOM 368 CA ASP A 77 -1.880 9.485 2.494 1.00 0.00 C ATOM 369 C ASP A 77 -0.423 9.476 2.945 1.00 0.00 C ATOM 370 O ASP A 77 -0.132 9.400 4.139 1.00 0.00 O ATOM 371 CB ASP A 77 -2.802 9.310 3.703 1.00 0.00 C ATOM 372 CG ASP A 77 -3.139 10.628 4.370 1.00 0.00 C ATOM 373 OD1 ASP A 77 -2.205 11.412 4.641 1.00 0.00 O ATOM 374 OD2 ASP A 77 -4.337 10.877 4.623 1.00 0.00 O ATOM 0 H ASP A 77 -2.327 7.520 1.915 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.090 10.445 2.023 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.723 8.821 3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.324 8.651 4.428 1.00 0.00 H new ATOM 379 N TYR A 78 0.489 9.553 1.982 1.00 0.00 N ATOM 380 CA TYR A 78 1.916 9.549 2.279 1.00 0.00 C ATOM 381 C TYR A 78 2.201 10.274 3.591 1.00 0.00 C ATOM 382 O TYR A 78 3.049 9.850 4.376 1.00 0.00 O ATOM 383 CB TYR A 78 2.697 10.207 1.140 1.00 0.00 C ATOM 384 CG TYR A 78 2.638 9.436 -0.159 1.00 0.00 C ATOM 385 CD1 TYR A 78 3.220 8.179 -0.271 1.00 0.00 C ATOM 386 CD2 TYR A 78 1.999 9.964 -1.274 1.00 0.00 C ATOM 387 CE1 TYR A 78 3.169 7.472 -1.457 1.00 0.00 C ATOM 388 CE2 TYR A 78 1.941 9.262 -2.463 1.00 0.00 C ATOM 389 CZ TYR A 78 2.528 8.017 -2.549 1.00 0.00 C ATOM 390 OH TYR A 78 2.474 7.315 -3.731 1.00 0.00 O ATOM 0 H TYR A 78 0.265 9.619 0.989 1.00 0.00 H new ATOM 0 HA TYR A 78 2.238 8.512 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.306 11.211 0.975 1.00 0.00 H new ATOM 0 HB3 TYR A 78 3.739 10.316 1.441 1.00 0.00 H new ATOM 0 HD1 TYR A 78 3.721 7.748 0.583 1.00 0.00 H new ATOM 0 HD2 TYR A 78 1.540 10.939 -1.210 1.00 0.00 H new ATOM 0 HE1 TYR A 78 3.629 6.497 -1.528 1.00 0.00 H new ATOM 0 HE2 TYR A 78 1.439 9.686 -3.320 1.00 0.00 H new ATOM 0 HH TYR A 78 1.986 7.839 -4.400 1.00 0.00 H new ATOM 400 N ARG A 79 1.486 11.371 3.821 1.00 0.00 N ATOM 401 CA ARG A 79 1.661 12.156 5.037 1.00 0.00 C ATOM 402 C ARG A 79 1.527 11.276 6.276 1.00 0.00 C ATOM 403 O ARG A 79 2.423 11.232 7.118 1.00 0.00 O ATOM 404 CB ARG A 79 0.636 13.290 5.089 1.00 0.00 C ATOM 405 CG ARG A 79 1.115 14.575 4.436 1.00 0.00 C ATOM 406 CD ARG A 79 0.997 14.508 2.921 1.00 0.00 C ATOM 407 NE ARG A 79 1.706 15.605 2.267 1.00 0.00 N ATOM 408 CZ ARG A 79 3.029 15.673 2.176 1.00 0.00 C ATOM 409 NH1 ARG A 79 3.783 14.713 2.693 1.00 0.00 N ATOM 410 NH2 ARG A 79 3.601 16.703 1.565 1.00 0.00 N ATOM 0 H ARG A 79 0.780 11.736 3.181 1.00 0.00 H new ATOM 0 HA ARG A 79 2.664 12.583 5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -0.280 12.963 4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 79 0.385 13.493 6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 79 0.530 15.415 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 79 2.153 14.760 4.713 1.00 0.00 H new ATOM 0 HD2 ARG A 79 1.396 13.557 2.568 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -0.055 14.537 2.638 1.00 0.00 H new ATOM 0 HE ARG A 79 1.155 16.360 1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 79 3.347 13.919 3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 79 4.799 14.768 2.621 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.024 17.443 1.165 1.00 0.00 H new ATOM 0 HH22 ARG A 79 4.617 16.755 1.496 1.00 0.00 H new ATOM 424 N ALA A 80 0.401 10.578 6.381 1.00 0.00 N ATOM 425 CA ALA A 80 0.150 9.699 7.516 1.00 0.00 C ATOM 426 C ALA A 80 0.464 8.248 7.167 1.00 0.00 C ATOM 427 O ALA A 80 -0.152 7.324 7.698 1.00 0.00 O ATOM 428 CB ALA A 80 -1.294 9.832 7.977 1.00 0.00 C ATOM 0 H ALA A 80 -0.352 10.604 5.693 1.00 0.00 H new ATOM 0 HA ALA A 80 0.809 10.000 8.330 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.468 9.170 8.825 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -1.487 10.862 8.275 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.963 9.559 7.161 1.00 0.00 H new ATOM 434 N LYS A 81 1.425 8.056 6.270 1.00 0.00 N ATOM 435 CA LYS A 81 1.822 6.717 5.849 1.00 0.00 C ATOM 436 C LYS A 81 0.622 5.776 5.826 1.00 0.00 C ATOM 437 O LYS A 81 0.729 4.608 6.203 1.00 0.00 O ATOM 438 CB LYS A 81 2.899 6.164 6.786 1.00 0.00 C ATOM 439 CG LYS A 81 4.170 6.995 6.807 1.00 0.00 C ATOM 440 CD LYS A 81 4.088 8.115 7.831 1.00 0.00 C ATOM 441 CE LYS A 81 4.279 7.592 9.246 1.00 0.00 C ATOM 442 NZ LYS A 81 5.715 7.358 9.562 1.00 0.00 N ATOM 0 H LYS A 81 1.944 8.810 5.820 1.00 0.00 H new ATOM 0 HA LYS A 81 2.227 6.786 4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 81 2.495 6.107 7.797 1.00 0.00 H new ATOM 0 HB3 LYS A 81 3.145 5.146 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 81 5.021 6.354 7.036 1.00 0.00 H new ATOM 0 HG3 LYS A 81 4.346 7.418 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 81 4.849 8.865 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 81 3.120 8.611 7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 81 3.863 8.306 9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 81 3.724 6.662 9.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 5.803 7.002 10.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 6.106 6.657 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 6.240 8.251 9.471 1.00 0.00 H new ATOM 456 N LEU A 82 -0.519 6.290 5.380 1.00 0.00 N ATOM 457 CA LEU A 82 -1.739 5.494 5.305 1.00 0.00 C ATOM 458 C LEU A 82 -2.379 5.607 3.926 1.00 0.00 C ATOM 459 O LEU A 82 -2.683 6.705 3.459 1.00 0.00 O ATOM 460 CB LEU A 82 -2.732 5.945 6.379 1.00 0.00 C ATOM 461 CG LEU A 82 -2.510 5.374 7.780 1.00 0.00 C ATOM 462 CD1 LEU A 82 -3.407 6.074 8.789 1.00 0.00 C ATOM 463 CD2 LEU A 82 -2.762 3.873 7.790 1.00 0.00 C ATOM 0 H LEU A 82 -0.625 7.254 5.065 1.00 0.00 H new ATOM 0 HA LEU A 82 -1.474 4.451 5.478 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -2.699 7.033 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -3.736 5.675 6.053 1.00 0.00 H new ATOM 0 HG LEU A 82 -1.472 5.550 8.064 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -3.236 5.655 9.780 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -3.179 7.140 8.801 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -4.451 5.930 8.510 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -2.599 3.483 8.795 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -3.790 3.675 7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -2.078 3.385 7.096 1.00 0.00 H new ATOM 475 N TRP A 83 -2.584 4.465 3.279 1.00 0.00 N ATOM 476 CA TRP A 83 -3.190 4.435 1.953 1.00 0.00 C ATOM 477 C TRP A 83 -4.580 3.810 2.004 1.00 0.00 C ATOM 478 O TRP A 83 -4.727 2.627 2.309 1.00 0.00 O ATOM 479 CB TRP A 83 -2.302 3.656 0.981 1.00 0.00 C ATOM 480 CG TRP A 83 -2.336 2.174 1.202 1.00 0.00 C ATOM 481 CD1 TRP A 83 -1.657 1.472 2.156 1.00 0.00 C ATOM 482 CD2 TRP A 83 -3.087 1.213 0.453 1.00 0.00 C ATOM 483 NE1 TRP A 83 -1.940 0.132 2.045 1.00 0.00 N ATOM 484 CE2 TRP A 83 -2.816 -0.053 1.008 1.00 0.00 C ATOM 485 CE3 TRP A 83 -3.964 1.298 -0.632 1.00 0.00 C ATOM 486 CZ2 TRP A 83 -3.389 -1.221 0.514 1.00 0.00 C ATOM 487 CZ3 TRP A 83 -4.533 0.138 -1.122 1.00 0.00 C ATOM 488 CH2 TRP A 83 -4.244 -1.108 -0.549 1.00 0.00 C ATOM 0 H TRP A 83 -2.339 3.547 3.651 1.00 0.00 H new ATOM 0 HA TRP A 83 -3.287 5.462 1.602 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -2.617 3.871 -0.040 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -1.275 4.007 1.078 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -0.995 1.906 2.890 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -1.560 -0.605 2.638 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -4.193 2.254 -1.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -3.167 -2.182 0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -5.212 0.192 -1.960 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -4.705 -1.997 -0.954 1.00 0.00 H new ATOM 499 N ALA A 84 -5.596 4.611 1.703 1.00 0.00 N ATOM 500 CA ALA A 84 -6.974 4.135 1.712 1.00 0.00 C ATOM 501 C ALA A 84 -7.369 3.571 0.352 1.00 0.00 C ATOM 502 O ALA A 84 -7.042 4.144 -0.688 1.00 0.00 O ATOM 503 CB ALA A 84 -7.918 5.258 2.115 1.00 0.00 C ATOM 0 H ALA A 84 -5.491 5.593 1.450 1.00 0.00 H new ATOM 0 HA ALA A 84 -7.050 3.332 2.445 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -8.943 4.888 2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -7.658 5.612 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -7.830 6.080 1.404 1.00 0.00 H new ATOM 509 N CYS A 85 -8.073 2.444 0.366 1.00 0.00 N ATOM 510 CA CYS A 85 -8.512 1.800 -0.867 1.00 0.00 C ATOM 511 C CYS A 85 -9.659 2.577 -1.507 1.00 0.00 C ATOM 512 O CYS A 85 -10.437 3.235 -0.818 1.00 0.00 O ATOM 513 CB CYS A 85 -8.949 0.361 -0.588 1.00 0.00 C ATOM 514 SG CYS A 85 -8.812 -0.749 -2.025 1.00 0.00 S ATOM 0 H CYS A 85 -8.352 1.957 1.218 1.00 0.00 H new ATOM 0 HA CYS A 85 -7.672 1.789 -1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 85 -8.345 -0.040 0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 85 -9.983 0.367 -0.244 1.00 0.00 H new ATOM 0 HG CYS A 85 -9.488 -1.836 -1.799 1.00 0.00 H new ATOM 519 N ASN A 86 -9.756 2.495 -2.830 1.00 0.00 N ATOM 520 CA ASN A 86 -10.807 3.190 -3.564 1.00 0.00 C ATOM 521 C ASN A 86 -12.023 2.289 -3.756 1.00 0.00 C ATOM 522 O ASN A 86 -13.149 2.768 -3.891 1.00 0.00 O ATOM 523 CB ASN A 86 -10.285 3.658 -4.923 1.00 0.00 C ATOM 524 CG ASN A 86 -10.339 2.564 -5.972 1.00 0.00 C ATOM 525 OD1 ASN A 86 -9.539 1.628 -5.951 1.00 0.00 O ATOM 526 ND2 ASN A 86 -11.286 2.676 -6.896 1.00 0.00 N ATOM 0 H ASN A 86 -9.120 1.954 -3.416 1.00 0.00 H new ATOM 0 HA ASN A 86 -11.110 4.059 -2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 86 -10.874 4.511 -5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 86 -9.257 4.003 -4.815 1.00 0.00 H new ATOM 0 HD21 ASN A 86 -11.372 1.969 -7.627 1.00 0.00 H new ATOM 0 HD22 ASN A 86 -11.928 3.469 -6.875 1.00 0.00 H new ATOM 533 N PHE A 87 -11.788 0.981 -3.767 1.00 0.00 N ATOM 534 CA PHE A 87 -12.863 0.012 -3.943 1.00 0.00 C ATOM 535 C PHE A 87 -13.520 -0.321 -2.606 1.00 0.00 C ATOM 536 O PHE A 87 -14.623 0.140 -2.312 1.00 0.00 O ATOM 537 CB PHE A 87 -12.326 -1.265 -4.593 1.00 0.00 C ATOM 538 CG PHE A 87 -11.912 -1.081 -6.025 1.00 0.00 C ATOM 539 CD1 PHE A 87 -12.836 -0.693 -6.982 1.00 0.00 C ATOM 540 CD2 PHE A 87 -10.599 -1.294 -6.413 1.00 0.00 C ATOM 541 CE1 PHE A 87 -12.457 -0.524 -8.301 1.00 0.00 C ATOM 542 CE2 PHE A 87 -10.215 -1.126 -7.730 1.00 0.00 C ATOM 543 CZ PHE A 87 -11.145 -0.739 -8.675 1.00 0.00 C ATOM 0 H PHE A 87 -10.862 0.568 -3.656 1.00 0.00 H new ATOM 0 HA PHE A 87 -13.615 0.455 -4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -11.471 -1.623 -4.019 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -13.092 -2.039 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -13.863 -0.521 -6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -9.867 -1.595 -5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -13.187 -0.224 -9.039 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -9.189 -1.297 -8.020 1.00 0.00 H new ATOM 0 HZ PHE A 87 -10.847 -0.605 -9.704 1.00 0.00 H new ATOM 553 N CYS A 88 -12.833 -1.125 -1.801 1.00 0.00 N ATOM 554 CA CYS A 88 -13.348 -1.522 -0.496 1.00 0.00 C ATOM 555 C CYS A 88 -13.490 -0.313 0.423 1.00 0.00 C ATOM 556 O CYS A 88 -14.408 -0.246 1.241 1.00 0.00 O ATOM 557 CB CYS A 88 -12.424 -2.559 0.145 1.00 0.00 C ATOM 558 SG CYS A 88 -10.860 -1.872 0.777 1.00 0.00 S ATOM 0 H CYS A 88 -11.918 -1.514 -2.030 1.00 0.00 H new ATOM 0 HA CYS A 88 -14.334 -1.964 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 88 -12.953 -3.044 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -12.198 -3.332 -0.590 1.00 0.00 H new ATOM 0 HG CYS A 88 -9.876 -2.651 0.438 1.00 0.00 H new ATOM 563 N TYR A 89 -12.575 0.640 0.283 1.00 0.00 N ATOM 564 CA TYR A 89 -12.596 1.846 1.102 1.00 0.00 C ATOM 565 C TYR A 89 -12.150 1.544 2.529 1.00 0.00 C ATOM 566 O TYR A 89 -12.803 1.944 3.493 1.00 0.00 O ATOM 567 CB TYR A 89 -13.999 2.456 1.113 1.00 0.00 C ATOM 568 CG TYR A 89 -14.007 3.953 1.330 1.00 0.00 C ATOM 569 CD1 TYR A 89 -13.337 4.805 0.461 1.00 0.00 C ATOM 570 CD2 TYR A 89 -14.686 4.514 2.405 1.00 0.00 C ATOM 571 CE1 TYR A 89 -13.341 6.172 0.657 1.00 0.00 C ATOM 572 CE2 TYR A 89 -14.696 5.881 2.608 1.00 0.00 C ATOM 573 CZ TYR A 89 -14.022 6.706 1.731 1.00 0.00 C ATOM 574 OH TYR A 89 -14.030 8.067 1.929 1.00 0.00 O ATOM 0 H TYR A 89 -11.810 0.601 -0.390 1.00 0.00 H new ATOM 0 HA TYR A 89 -11.899 2.562 0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -14.491 2.232 0.166 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -14.587 1.980 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -12.804 4.391 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -15.215 3.871 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -12.813 6.820 -0.027 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -15.228 6.301 3.448 1.00 0.00 H new ATOM 0 HH TYR A 89 -14.556 8.278 2.729 1.00 0.00 H new ATOM 584 N GLN A 90 -11.033 0.834 2.655 1.00 0.00 N ATOM 585 CA GLN A 90 -10.500 0.477 3.965 1.00 0.00 C ATOM 586 C GLN A 90 -9.115 1.082 4.171 1.00 0.00 C ATOM 587 O GLN A 90 -8.221 0.907 3.343 1.00 0.00 O ATOM 588 CB GLN A 90 -10.432 -1.043 4.114 1.00 0.00 C ATOM 589 CG GLN A 90 -9.782 -1.499 5.410 1.00 0.00 C ATOM 590 CD GLN A 90 -10.727 -1.429 6.593 1.00 0.00 C ATOM 591 OE1 GLN A 90 -11.902 -1.090 6.445 1.00 0.00 O ATOM 592 NE2 GLN A 90 -10.219 -1.751 7.777 1.00 0.00 N ATOM 0 H GLN A 90 -10.480 0.495 1.867 1.00 0.00 H new ATOM 0 HA GLN A 90 -11.170 0.880 4.725 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -11.442 -1.450 4.061 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -9.876 -1.458 3.273 1.00 0.00 H new ATOM 0 HG2 GLN A 90 -9.427 -2.523 5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -8.908 -0.880 5.611 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -9.240 -2.026 7.854 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -10.808 -1.723 8.609 1.00 0.00 H new ATOM 601 N ARG A 91 -8.945 1.795 5.280 1.00 0.00 N ATOM 602 CA ARG A 91 -7.669 2.427 5.594 1.00 0.00 C ATOM 603 C ARG A 91 -6.600 1.378 5.884 1.00 0.00 C ATOM 604 O ARG A 91 -6.683 0.650 6.872 1.00 0.00 O ATOM 605 CB ARG A 91 -7.821 3.362 6.795 1.00 0.00 C ATOM 606 CG ARG A 91 -8.402 4.721 6.440 1.00 0.00 C ATOM 607 CD ARG A 91 -7.362 5.617 5.786 1.00 0.00 C ATOM 608 NE ARG A 91 -7.941 6.869 5.307 1.00 0.00 N ATOM 609 CZ ARG A 91 -7.290 7.733 4.537 1.00 0.00 C ATOM 610 NH1 ARG A 91 -6.044 7.482 4.160 1.00 0.00 N ATOM 611 NH2 ARG A 91 -7.885 8.851 4.142 1.00 0.00 N ATOM 0 H ARG A 91 -9.675 1.949 5.976 1.00 0.00 H new ATOM 0 HA ARG A 91 -7.357 3.009 4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 91 -8.462 2.885 7.537 1.00 0.00 H new ATOM 0 HB3 ARG A 91 -6.845 3.504 7.260 1.00 0.00 H new ATOM 0 HG2 ARG A 91 -9.248 4.591 5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 91 -8.783 5.202 7.341 1.00 0.00 H new ATOM 0 HD2 ARG A 91 -6.570 5.835 6.502 1.00 0.00 H new ATOM 0 HD3 ARG A 91 -6.901 5.088 4.952 1.00 0.00 H new ATOM 0 HE ARG A 91 -8.898 7.092 5.579 1.00 0.00 H new ATOM 0 HH11 ARG A 91 -5.583 6.623 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 91 -5.546 8.147 3.568 1.00 0.00 H new ATOM 0 HH21 ARG A 91 -8.844 9.048 4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 91 -7.384 9.514 3.551 1.00 0.00 H new ATOM 625 N ASN A 92 -5.596 1.308 5.016 1.00 0.00 N ATOM 626 CA ASN A 92 -4.511 0.348 5.178 1.00 0.00 C ATOM 627 C ASN A 92 -3.187 1.061 5.433 1.00 0.00 C ATOM 628 O ASN A 92 -3.048 2.251 5.149 1.00 0.00 O ATOM 629 CB ASN A 92 -4.395 -0.538 3.936 1.00 0.00 C ATOM 630 CG ASN A 92 -5.734 -1.104 3.502 1.00 0.00 C ATOM 631 OD1 ASN A 92 -6.380 -1.839 4.248 1.00 0.00 O ATOM 632 ND2 ASN A 92 -6.156 -0.762 2.290 1.00 0.00 N ATOM 0 H ASN A 92 -5.512 1.905 4.193 1.00 0.00 H new ATOM 0 HA ASN A 92 -4.739 -0.277 6.041 1.00 0.00 H new ATOM 0 HB2 ASN A 92 -3.966 0.042 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 92 -3.706 -1.358 4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 92 -7.049 -1.112 1.944 1.00 0.00 H new ATOM 0 HD22 ASN A 92 -5.587 -0.150 1.706 1.00 0.00 H new ATOM 639 N GLN A 93 -2.218 0.326 5.968 1.00 0.00 N ATOM 640 CA GLN A 93 -0.905 0.889 6.261 1.00 0.00 C ATOM 641 C GLN A 93 0.142 0.367 5.282 1.00 0.00 C ATOM 642 O GLN A 93 0.068 -0.775 4.830 1.00 0.00 O ATOM 643 CB GLN A 93 -0.491 0.554 7.695 1.00 0.00 C ATOM 644 CG GLN A 93 -1.104 1.477 8.736 1.00 0.00 C ATOM 645 CD GLN A 93 -0.855 1.003 10.155 1.00 0.00 C ATOM 646 OE1 GLN A 93 -1.172 -0.134 10.506 1.00 0.00 O ATOM 647 NE2 GLN A 93 -0.285 1.874 10.979 1.00 0.00 N ATOM 0 H GLN A 93 -2.317 -0.661 6.207 1.00 0.00 H new ATOM 0 HA GLN A 93 -0.970 1.972 6.153 1.00 0.00 H new ATOM 0 HB2 GLN A 93 -0.780 -0.473 7.917 1.00 0.00 H new ATOM 0 HB3 GLN A 93 0.595 0.604 7.772 1.00 0.00 H new ATOM 0 HG2 GLN A 93 -0.693 2.479 8.614 1.00 0.00 H new ATOM 0 HG3 GLN A 93 -2.178 1.550 8.564 1.00 0.00 H new ATOM 0 HE21 GLN A 93 -0.039 2.806 10.645 1.00 0.00 H new ATOM 0 HE22 GLN A 93 -0.093 1.611 11.946 1.00 0.00 H new ATOM 656 N PHE A 94 1.115 1.212 4.959 1.00 0.00 N ATOM 657 CA PHE A 94 2.177 0.836 4.033 1.00 0.00 C ATOM 658 C PHE A 94 2.861 -0.452 4.482 1.00 0.00 C ATOM 659 O PHE A 94 2.806 -0.839 5.649 1.00 0.00 O ATOM 660 CB PHE A 94 3.208 1.962 3.921 1.00 0.00 C ATOM 661 CG PHE A 94 2.813 3.043 2.957 1.00 0.00 C ATOM 662 CD1 PHE A 94 2.656 2.764 1.609 1.00 0.00 C ATOM 663 CD2 PHE A 94 2.598 4.339 3.398 1.00 0.00 C ATOM 664 CE1 PHE A 94 2.292 3.757 0.719 1.00 0.00 C ATOM 665 CE2 PHE A 94 2.234 5.336 2.513 1.00 0.00 C ATOM 666 CZ PHE A 94 2.082 5.045 1.171 1.00 0.00 C ATOM 0 H PHE A 94 1.190 2.161 5.324 1.00 0.00 H new ATOM 0 HA PHE A 94 1.727 0.665 3.055 1.00 0.00 H new ATOM 0 HB2 PHE A 94 3.361 2.403 4.906 1.00 0.00 H new ATOM 0 HB3 PHE A 94 4.163 1.539 3.609 1.00 0.00 H new ATOM 0 HD1 PHE A 94 2.820 1.759 1.249 1.00 0.00 H new ATOM 0 HD2 PHE A 94 2.716 4.573 4.446 1.00 0.00 H new ATOM 0 HE1 PHE A 94 2.172 3.526 -0.329 1.00 0.00 H new ATOM 0 HE2 PHE A 94 2.069 6.342 2.870 1.00 0.00 H new ATOM 0 HZ PHE A 94 1.800 5.823 0.477 1.00 0.00 H new ATOM 676 N PRO A 95 3.520 -1.133 3.533 1.00 0.00 N ATOM 677 CA PRO A 95 4.227 -2.388 3.806 1.00 0.00 C ATOM 678 C PRO A 95 5.473 -2.177 4.659 1.00 0.00 C ATOM 679 O PRO A 95 5.975 -1.062 4.803 1.00 0.00 O ATOM 680 CB PRO A 95 4.611 -2.889 2.412 1.00 0.00 C ATOM 681 CG PRO A 95 4.672 -1.661 1.571 1.00 0.00 C ATOM 682 CD PRO A 95 3.626 -0.731 2.120 1.00 0.00 C ATOM 0 HA PRO A 95 3.612 -3.088 4.371 1.00 0.00 H new ATOM 0 HB2 PRO A 95 5.570 -3.406 2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 95 3.875 -3.595 2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 95 5.661 -1.206 1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 95 4.476 -1.895 0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 95 3.924 0.313 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 95 2.676 -0.842 1.598 1.00 0.00 H new ATOM 690 N PRO A 96 5.987 -3.273 5.238 1.00 0.00 N ATOM 691 CA PRO A 96 7.183 -3.233 6.085 1.00 0.00 C ATOM 692 C PRO A 96 8.449 -2.941 5.288 1.00 0.00 C ATOM 693 O PRO A 96 9.272 -2.119 5.691 1.00 0.00 O ATOM 694 CB PRO A 96 7.241 -4.641 6.683 1.00 0.00 C ATOM 695 CG PRO A 96 6.519 -5.499 5.701 1.00 0.00 C ATOM 696 CD PRO A 96 5.441 -4.634 5.109 1.00 0.00 C ATOM 0 HA PRO A 96 7.128 -2.440 6.830 1.00 0.00 H new ATOM 0 HB2 PRO A 96 8.271 -4.972 6.817 1.00 0.00 H new ATOM 0 HB3 PRO A 96 6.766 -4.675 7.663 1.00 0.00 H new ATOM 0 HG2 PRO A 96 7.196 -5.862 4.928 1.00 0.00 H new ATOM 0 HG3 PRO A 96 6.092 -6.376 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.245 -4.892 4.068 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.499 -4.742 5.646 1.00 0.00 H new ATOM 704 N SER A 97 8.599 -3.617 4.154 1.00 0.00 N ATOM 705 CA SER A 97 9.767 -3.432 3.301 1.00 0.00 C ATOM 706 C SER A 97 9.426 -2.567 2.092 1.00 0.00 C ATOM 707 O SER A 97 8.957 -3.068 1.069 1.00 0.00 O ATOM 708 CB SER A 97 10.307 -4.787 2.838 1.00 0.00 C ATOM 709 OG SER A 97 10.759 -5.559 3.937 1.00 0.00 O ATOM 0 H SER A 97 7.926 -4.299 3.804 1.00 0.00 H new ATOM 0 HA SER A 97 10.535 -2.923 3.884 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.527 -5.330 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 97 11.126 -4.635 2.135 1.00 0.00 H new ATOM 0 HG SER A 97 11.097 -6.420 3.615 1.00 0.00 H new