USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 219 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 Single : A 6 ASN : amide:sc= 0.342 K(o=0.34,f=-4.6!) USER MOD Single : A 13 SER OG : rot 85:sc= 1.27 USER MOD Single : A 16 SER OG : rot 107:sc= 0.404 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 11.830 22.771 22.848 1.00 0.00 N ATOM 62 CA ASN A 6 11.323 22.174 21.617 1.00 0.00 C ATOM 63 C ASN A 6 12.485 21.991 20.634 1.00 0.00 C ATOM 64 O ASN A 6 13.204 22.956 20.372 1.00 0.00 O ATOM 65 CB ASN A 6 10.227 23.101 21.057 1.00 0.00 C ATOM 66 CG ASN A 6 9.537 22.560 19.820 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.841 21.499 19.297 1.00 0.00 O ATOM 68 ND2 ASN A 6 8.596 23.282 19.275 1.00 0.00 N ATOM 0 HA ASN A 6 10.888 21.190 21.795 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.480 23.273 21.832 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.669 24.069 20.820 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.130 22.957 18.428 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.327 24.171 19.696 1.00 0.00 H new ATOM 75 N LEU A 7 12.656 20.815 20.017 1.00 0.00 N ATOM 76 CA LEU A 7 13.653 20.670 18.953 1.00 0.00 C ATOM 77 C LEU A 7 13.376 21.642 17.812 1.00 0.00 C ATOM 78 O LEU A 7 14.324 22.228 17.320 1.00 0.00 O ATOM 79 CB LEU A 7 13.772 19.229 18.443 1.00 0.00 C ATOM 80 CG LEU A 7 14.843 19.097 17.326 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.541 17.740 17.462 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.214 19.108 15.930 1.00 0.00 C ATOM 0 H LEU A 7 12.129 19.968 20.231 1.00 0.00 H new ATOM 0 HA LEU A 7 14.619 20.920 19.390 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.029 18.570 19.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.806 18.898 18.061 1.00 0.00 H new ATOM 0 HG LEU A 7 15.527 19.939 17.436 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.295 17.639 16.681 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.019 17.673 18.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.806 16.941 17.362 1.00 0.00 H new ATOM 0 HD21 LEU A 7 14.997 19.014 15.177 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.519 18.273 15.837 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.678 20.045 15.780 1.00 0.00 H new ATOM 94 N ARG A 8 12.120 21.895 17.434 1.00 0.00 N ATOM 95 CA ARG A 8 11.786 22.803 16.322 1.00 0.00 C ATOM 96 C ARG A 8 12.269 24.240 16.573 1.00 0.00 C ATOM 97 O ARG A 8 12.795 24.891 15.669 1.00 0.00 O ATOM 98 CB ARG A 8 10.265 22.723 16.105 1.00 0.00 C ATOM 99 CG ARG A 8 9.827 22.976 14.663 1.00 0.00 C ATOM 100 CD ARG A 8 9.995 24.428 14.188 1.00 0.00 C ATOM 101 NE ARG A 8 11.182 24.574 13.328 1.00 0.00 N ATOM 102 CZ ARG A 8 11.248 24.255 12.048 1.00 0.00 C ATOM 103 NH1 ARG A 8 10.236 23.794 11.370 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.348 24.366 11.374 1.00 0.00 N ATOM 0 H ARG A 8 11.305 21.480 17.886 1.00 0.00 H new ATOM 0 HA ARG A 8 12.308 22.492 15.417 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.916 21.737 16.412 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.777 23.450 16.755 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.399 22.323 14.004 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.779 22.693 14.561 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.106 24.739 13.640 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.085 25.088 15.051 1.00 0.00 H new ATOM 0 HE ARG A 8 12.025 24.954 13.758 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.333 23.663 11.827 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.346 23.564 10.382 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.194 24.707 11.831 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.369 24.112 10.386 1.00 0.00 H new ATOM 118 N ARG A 9 12.144 24.716 17.818 1.00 0.00 N ATOM 119 CA ARG A 9 12.548 26.069 18.236 1.00 0.00 C ATOM 120 C ARG A 9 14.026 26.155 18.637 1.00 0.00 C ATOM 121 O ARG A 9 14.652 27.191 18.412 1.00 0.00 O ATOM 122 CB ARG A 9 11.586 26.558 19.330 1.00 0.00 C ATOM 123 CG ARG A 9 11.571 28.089 19.450 1.00 0.00 C ATOM 124 CD ARG A 9 10.409 28.592 20.321 1.00 0.00 C ATOM 125 NE ARG A 9 10.570 28.237 21.744 1.00 0.00 N ATOM 126 CZ ARG A 9 9.991 27.255 22.413 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.133 26.433 21.883 1.00 0.00 N ATOM 128 NH2 ARG A 9 10.286 27.067 23.662 1.00 0.00 N ATOM 0 H ARG A 9 11.752 24.163 18.580 1.00 0.00 H new ATOM 0 HA ARG A 9 12.470 26.743 17.383 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.579 26.203 19.111 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.876 26.123 20.287 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.515 28.428 19.876 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.494 28.529 18.456 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.332 29.675 20.227 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.474 28.173 19.950 1.00 0.00 H new ATOM 0 HE ARG A 9 11.209 28.824 22.280 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.875 26.528 20.901 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.718 25.693 22.450 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.962 27.676 24.124 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.842 26.311 24.183 1.00 0.00 H new ATOM 142 N CYS A 10 14.616 25.056 19.112 1.00 0.00 N ATOM 143 CA CYS A 10 16.066 24.910 19.227 1.00 0.00 C ATOM 144 C CYS A 10 16.707 24.908 17.830 1.00 0.00 C ATOM 145 O CYS A 10 17.690 25.610 17.617 1.00 0.00 O ATOM 146 CB CYS A 10 16.373 23.619 19.995 1.00 0.00 C ATOM 147 SG CYS A 10 18.117 23.119 20.030 1.00 0.00 S ATOM 0 H CYS A 10 14.096 24.238 19.429 1.00 0.00 H new ATOM 0 HA CYS A 10 16.489 25.750 19.777 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.028 23.738 21.022 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.791 22.809 19.555 1.00 0.00 H new ATOM 152 N GLU A 11 16.105 24.212 16.853 1.00 0.00 N ATOM 153 CA GLU A 11 16.599 24.115 15.481 1.00 0.00 C ATOM 154 C GLU A 11 16.763 25.508 14.889 1.00 0.00 C ATOM 155 O GLU A 11 17.850 25.885 14.462 1.00 0.00 O ATOM 156 CB GLU A 11 15.713 23.195 14.623 1.00 0.00 C ATOM 157 CG GLU A 11 16.360 22.759 13.303 1.00 0.00 C ATOM 158 CD GLU A 11 15.442 22.981 12.092 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.018 24.129 11.839 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.114 21.995 11.380 1.00 0.00 O ATOM 0 H GLU A 11 15.241 23.691 17.004 1.00 0.00 H new ATOM 0 HA GLU A 11 17.583 23.647 15.490 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.461 22.307 15.203 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.777 23.710 14.404 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.287 23.313 13.157 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.625 21.704 13.364 1.00 0.00 H new ATOM 167 N LEU A 12 15.718 26.324 14.980 1.00 0.00 N ATOM 168 CA LEU A 12 15.740 27.688 14.476 1.00 0.00 C ATOM 169 C LEU A 12 16.649 28.637 15.278 1.00 0.00 C ATOM 170 O LEU A 12 17.354 29.448 14.675 1.00 0.00 O ATOM 171 CB LEU A 12 14.294 28.182 14.416 1.00 0.00 C ATOM 172 CG LEU A 12 13.565 27.650 13.171 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.060 27.870 13.327 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.998 28.362 11.887 1.00 0.00 C ATOM 0 H LEU A 12 14.831 26.055 15.407 1.00 0.00 H new ATOM 0 HA LEU A 12 16.185 27.686 13.481 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.763 27.864 15.313 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.281 29.272 14.408 1.00 0.00 H new ATOM 0 HG LEU A 12 13.817 26.593 13.090 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.544 27.493 12.444 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.704 27.339 14.210 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.858 28.935 13.438 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.452 27.947 11.039 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.783 29.427 11.971 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.068 28.219 11.735 1.00 0.00 H new ATOM 186 N SER A 13 16.703 28.514 16.608 1.00 0.00 N ATOM 187 CA SER A 13 17.599 29.332 17.451 1.00 0.00 C ATOM 188 C SER A 13 19.087 29.053 17.173 1.00 0.00 C ATOM 189 O SER A 13 19.914 29.967 17.241 1.00 0.00 O ATOM 190 CB SER A 13 17.296 29.111 18.938 1.00 0.00 C ATOM 191 OG SER A 13 15.930 29.387 19.220 1.00 0.00 O ATOM 0 H SER A 13 16.133 27.851 17.134 1.00 0.00 H new ATOM 0 HA SER A 13 17.406 30.373 17.192 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.528 28.082 19.212 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.934 29.754 19.544 1.00 0.00 H new ATOM 0 HG SER A 13 15.391 28.589 19.039 1.00 0.00 H new ATOM 197 N CYS A 14 19.407 27.815 16.791 1.00 0.00 N ATOM 198 CA CYS A 14 20.709 27.353 16.306 1.00 0.00 C ATOM 199 C CYS A 14 20.974 27.646 14.821 1.00 0.00 C ATOM 200 O CYS A 14 22.121 27.691 14.390 1.00 0.00 O ATOM 201 CB CYS A 14 20.744 25.848 16.517 1.00 0.00 C ATOM 202 SG CYS A 14 20.989 25.280 18.220 1.00 0.00 S ATOM 0 H CYS A 14 18.720 27.061 16.814 1.00 0.00 H new ATOM 0 HA CYS A 14 21.480 27.891 16.858 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.808 25.429 16.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.542 25.435 15.901 1.00 0.00 H new ATOM 207 N ARG A 15 19.950 27.890 14.006 1.00 0.00 N ATOM 208 CA ARG A 15 20.139 28.228 12.586 1.00 0.00 C ATOM 209 C ARG A 15 20.478 29.687 12.325 1.00 0.00 C ATOM 210 O ARG A 15 20.936 30.010 11.228 1.00 0.00 O ATOM 211 CB ARG A 15 18.869 27.868 11.861 1.00 0.00 C ATOM 212 CG ARG A 15 18.783 26.368 11.542 1.00 0.00 C ATOM 213 CD ARG A 15 17.362 25.956 11.143 1.00 0.00 C ATOM 214 NE ARG A 15 16.824 26.791 10.053 1.00 0.00 N ATOM 215 CZ ARG A 15 15.793 26.536 9.278 1.00 0.00 C ATOM 216 NH1 ARG A 15 15.042 25.483 9.402 1.00 0.00 N ATOM 217 NH2 ARG A 15 15.487 27.385 8.350 1.00 0.00 N ATOM 0 H ARG A 15 18.974 27.861 14.301 1.00 0.00 H new ATOM 0 HA ARG A 15 21.000 27.664 12.228 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.012 28.157 12.469 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.809 28.438 10.934 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.473 26.128 10.733 1.00 0.00 H new ATOM 0 HG3 ARG A 15 19.099 25.792 12.412 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.363 24.911 10.831 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.707 26.029 12.011 1.00 0.00 H new ATOM 0 HE ARG A 15 17.310 27.671 9.880 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.239 24.799 10.132 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.255 25.340 8.769 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.042 28.233 8.231 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.691 27.206 7.738 1.00 0.00 H new ATOM 231 N SER A 16 20.382 30.530 13.354 1.00 0.00 N ATOM 232 CA SER A 16 21.033 31.848 13.457 1.00 0.00 C ATOM 233 C SER A 16 22.544 31.825 13.151 1.00 0.00 C ATOM 234 O SER A 16 23.188 32.870 13.096 1.00 0.00 O ATOM 235 CB SER A 16 20.885 32.352 14.901 1.00 0.00 C ATOM 236 OG SER A 16 19.543 32.270 15.347 1.00 0.00 O ATOM 0 H SER A 16 19.824 30.308 14.179 1.00 0.00 H new ATOM 0 HA SER A 16 20.547 32.487 12.719 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.524 31.764 15.559 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.227 33.385 14.963 1.00 0.00 H new ATOM 0 HG SER A 16 19.455 31.533 15.987 1.00 0.00 H new ATOM 242 N LEU A 17 23.122 30.624 13.024 1.00 0.00 N ATOM 243 CA LEU A 17 24.537 30.308 13.058 1.00 0.00 C ATOM 244 C LEU A 17 24.985 29.620 11.744 1.00 0.00 C ATOM 245 O LEU A 17 26.150 29.253 11.586 1.00 0.00 O ATOM 246 CB LEU A 17 24.741 29.412 14.302 1.00 0.00 C ATOM 247 CG LEU A 17 23.914 29.767 15.568 1.00 0.00 C ATOM 248 CD1 LEU A 17 24.169 28.744 16.675 1.00 0.00 C ATOM 249 CD2 LEU A 17 24.317 31.128 16.138 1.00 0.00 C ATOM 0 H LEU A 17 22.557 29.787 12.884 1.00 0.00 H new ATOM 0 HA LEU A 17 25.154 31.204 13.133 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.508 28.385 14.022 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.798 29.438 14.569 1.00 0.00 H new ATOM 0 HG LEU A 17 22.868 29.776 15.262 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.582 29.007 17.555 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.879 27.752 16.328 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.228 28.743 16.932 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.718 31.344 17.023 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.372 31.111 16.410 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.148 31.901 15.388 1.00 0.00 H new ATOM 261 N GLY A 18 24.056 29.414 10.797 1.00 0.00 N ATOM 262 CA GLY A 18 24.283 28.687 9.537 1.00 0.00 C ATOM 263 C GLY A 18 24.342 27.158 9.667 1.00 0.00 C ATOM 264 O GLY A 18 24.897 26.500 8.785 1.00 0.00 O ATOM 0 H GLY A 18 23.100 29.758 10.889 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.488 28.946 8.838 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.218 29.035 9.099 1.00 0.00 H new ATOM 268 N LEU A 19 23.853 26.602 10.782 1.00 0.00 N ATOM 269 CA LEU A 19 23.955 25.183 11.137 1.00 0.00 C ATOM 270 C LEU A 19 22.681 24.664 11.848 1.00 0.00 C ATOM 271 O LEU A 19 21.702 25.396 11.959 1.00 0.00 O ATOM 272 CB LEU A 19 25.292 24.985 11.880 1.00 0.00 C ATOM 273 CG LEU A 19 25.552 25.785 13.167 1.00 0.00 C ATOM 274 CD1 LEU A 19 24.648 25.388 14.317 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.988 25.557 13.644 1.00 0.00 C ATOM 0 H LEU A 19 23.358 27.148 11.487 1.00 0.00 H new ATOM 0 HA LEU A 19 23.987 24.545 10.253 1.00 0.00 H new ATOM 0 HB2 LEU A 19 25.378 23.927 12.127 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.095 25.216 11.180 1.00 0.00 H new ATOM 0 HG LEU A 19 25.359 26.826 12.906 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.886 25.992 15.192 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.608 25.552 14.035 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.799 24.334 14.551 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.163 26.127 14.556 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.141 24.497 13.844 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.684 25.884 12.872 1.00 0.00 H new ATOM 287 N LEU A 20 22.650 23.405 12.292 1.00 0.00 N ATOM 288 CA LEU A 20 21.445 22.740 12.825 1.00 0.00 C ATOM 289 C LEU A 20 21.215 23.059 14.299 1.00 0.00 C ATOM 290 O LEU A 20 22.175 23.333 15.008 1.00 0.00 O ATOM 291 CB LEU A 20 21.631 21.216 12.721 1.00 0.00 C ATOM 292 CG LEU A 20 20.365 20.346 12.826 1.00 0.00 C ATOM 293 CD1 LEU A 20 19.390 20.567 11.670 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.783 18.877 12.789 1.00 0.00 C ATOM 0 H LEU A 20 23.474 22.803 12.294 1.00 0.00 H new ATOM 0 HA LEU A 20 20.595 23.097 12.244 1.00 0.00 H new ATOM 0 HB2 LEU A 20 22.113 20.998 11.768 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.321 20.905 13.505 1.00 0.00 H new ATOM 0 HG LEU A 20 19.864 20.621 13.754 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.519 19.926 11.801 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.074 21.610 11.655 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.881 20.323 10.728 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.898 18.245 12.862 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.301 18.669 11.852 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.449 18.667 13.626 1.00 0.00 H new ATOM 306 N GLY A 21 19.999 22.829 14.799 1.00 0.00 N ATOM 307 CA GLY A 21 19.755 22.590 16.230 1.00 0.00 C ATOM 308 C GLY A 21 18.980 21.301 16.513 1.00 0.00 C ATOM 309 O GLY A 21 18.136 20.881 15.717 1.00 0.00 O ATOM 0 H GLY A 21 19.155 22.802 14.227 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.711 22.551 16.751 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.202 23.434 16.642 1.00 0.00 H new ATOM 313 N LYS A 22 19.267 20.688 17.664 1.00 0.00 N ATOM 314 CA LYS A 22 18.591 19.515 18.223 1.00 0.00 C ATOM 315 C LYS A 22 18.346 19.699 19.721 1.00 0.00 C ATOM 316 O LYS A 22 19.281 19.927 20.478 1.00 0.00 O ATOM 317 CB LYS A 22 19.421 18.241 17.983 1.00 0.00 C ATOM 318 CG LYS A 22 19.525 17.877 16.497 1.00 0.00 C ATOM 319 CD LYS A 22 20.113 16.476 16.307 1.00 0.00 C ATOM 320 CE LYS A 22 20.231 16.180 14.811 1.00 0.00 C ATOM 321 NZ LYS A 22 20.613 14.780 14.547 1.00 0.00 N ATOM 0 H LYS A 22 20.022 21.017 18.266 1.00 0.00 H new ATOM 0 HA LYS A 22 17.631 19.408 17.718 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.422 18.382 18.390 1.00 0.00 H new ATOM 0 HB3 LYS A 22 18.970 17.410 18.526 1.00 0.00 H new ATOM 0 HG2 LYS A 22 18.537 17.924 16.039 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.150 18.608 15.984 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.092 16.412 16.781 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.477 15.733 16.788 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.279 16.393 14.324 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.971 16.846 14.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.681 14.626 13.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.534 14.582 14.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.894 14.143 14.946 1.00 0.00 H new ATOM 335 N CYS A 23 17.095 19.549 20.159 1.00 0.00 N ATOM 336 CA CYS A 23 16.744 19.405 21.576 1.00 0.00 C ATOM 337 C CYS A 23 15.824 18.194 21.772 1.00 0.00 C ATOM 338 O CYS A 23 14.597 18.301 21.779 1.00 0.00 O ATOM 339 CB CYS A 23 16.175 20.710 22.146 1.00 0.00 C ATOM 340 SG CYS A 23 15.566 20.508 23.850 1.00 0.00 S ATOM 0 H CYS A 23 16.288 19.524 19.536 1.00 0.00 H new ATOM 0 HA CYS A 23 17.648 19.208 22.152 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.946 21.480 22.126 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.361 21.058 21.510 1.00 0.00 H new ATOM 0 HG CYS A 23 15.099 21.642 24.281 1.00 0.00 H new ATOM 345 N ILE A 24 16.445 17.024 21.888 1.00 0.00 N ATOM 346 CA ILE A 24 15.798 15.721 22.104 1.00 0.00 C ATOM 347 C ILE A 24 15.497 15.491 23.598 1.00 0.00 C ATOM 348 O ILE A 24 14.377 15.117 23.955 1.00 0.00 O ATOM 349 CB ILE A 24 16.692 14.594 21.526 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.114 14.887 20.061 1.00 0.00 C ATOM 351 CG2 ILE A 24 15.960 13.241 21.627 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.002 13.815 19.413 1.00 0.00 C ATOM 0 H ILE A 24 17.461 16.948 21.832 1.00 0.00 H new ATOM 0 HA ILE A 24 14.842 15.710 21.581 1.00 0.00 H new ATOM 0 HB ILE A 24 17.606 14.549 22.118 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.215 15.006 19.457 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.643 15.840 20.035 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.593 12.453 21.219 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.739 13.024 22.672 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.029 13.288 21.061 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.243 14.111 18.392 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.923 13.710 19.987 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.472 12.863 19.400 1.00 0.00 H new ATOM 364 N GLY A 25 16.464 15.759 24.482 1.00 0.00 N ATOM 365 CA GLY A 25 16.414 15.481 25.926 1.00 0.00 C ATOM 366 C GLY A 25 16.556 16.731 26.794 1.00 0.00 C ATOM 367 O GLY A 25 17.543 16.863 27.511 1.00 0.00 O ATOM 0 H GLY A 25 17.342 16.195 24.201 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.469 14.991 26.161 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.209 14.780 26.180 1.00 0.00 H new ATOM 371 N GLU A 26 15.601 17.665 26.692 1.00 0.00 N ATOM 372 CA GLU A 26 15.543 18.938 27.451 1.00 0.00 C ATOM 373 C GLU A 26 16.756 19.886 27.254 1.00 0.00 C ATOM 374 O GLU A 26 16.889 20.903 27.941 1.00 0.00 O ATOM 375 CB GLU A 26 15.231 18.671 28.942 1.00 0.00 C ATOM 376 CG GLU A 26 13.967 17.818 29.153 1.00 0.00 C ATOM 377 CD GLU A 26 13.710 17.544 30.640 1.00 0.00 C ATOM 378 OE1 GLU A 26 14.457 16.754 31.260 1.00 0.00 O ATOM 379 OE2 GLU A 26 12.728 18.086 31.203 1.00 0.00 O ATOM 0 H GLU A 26 14.812 17.557 26.055 1.00 0.00 H new ATOM 0 HA GLU A 26 14.716 19.499 27.016 1.00 0.00 H new ATOM 0 HB2 GLU A 26 16.082 18.167 29.400 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.109 19.624 29.457 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.106 18.330 28.723 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.073 16.872 28.622 1.00 0.00 H new ATOM 386 N GLU A 27 17.641 19.567 26.309 1.00 0.00 N ATOM 387 CA GLU A 27 18.995 20.108 26.176 1.00 0.00 C ATOM 388 C GLU A 27 19.286 20.447 24.703 1.00 0.00 C ATOM 389 O GLU A 27 19.317 19.555 23.853 1.00 0.00 O ATOM 390 CB GLU A 27 19.948 19.031 26.715 1.00 0.00 C ATOM 391 CG GLU A 27 21.419 19.443 26.776 1.00 0.00 C ATOM 392 CD GLU A 27 22.298 18.254 27.184 1.00 0.00 C ATOM 393 OE1 GLU A 27 21.956 17.526 28.144 1.00 0.00 O ATOM 394 OE2 GLU A 27 23.367 18.033 26.567 1.00 0.00 O ATOM 0 H GLU A 27 17.422 18.890 25.578 1.00 0.00 H new ATOM 0 HA GLU A 27 19.120 21.034 26.737 1.00 0.00 H new ATOM 0 HB2 GLU A 27 19.624 18.748 27.716 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.860 18.143 26.089 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.737 19.820 25.804 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.545 20.257 27.490 1.00 0.00 H new ATOM 401 N CYS A 28 19.464 21.732 24.388 1.00 0.00 N ATOM 402 CA CYS A 28 19.643 22.242 23.028 1.00 0.00 C ATOM 403 C CYS A 28 21.120 22.241 22.590 1.00 0.00 C ATOM 404 O CYS A 28 21.922 23.063 23.052 1.00 0.00 O ATOM 405 CB CYS A 28 18.992 23.632 22.933 1.00 0.00 C ATOM 406 SG CYS A 28 19.045 24.420 21.296 1.00 0.00 S ATOM 0 H CYS A 28 19.488 22.468 25.094 1.00 0.00 H new ATOM 0 HA CYS A 28 19.145 21.574 22.325 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.950 23.546 23.240 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.482 24.292 23.649 1.00 0.00 H new ATOM 411 N LYS A 29 21.457 21.321 21.679 1.00 0.00 N ATOM 412 CA LYS A 29 22.715 21.231 20.922 1.00 0.00 C ATOM 413 C LYS A 29 22.548 21.973 19.589 1.00 0.00 C ATOM 414 O LYS A 29 21.534 21.754 18.927 1.00 0.00 O ATOM 415 CB LYS A 29 23.004 19.732 20.676 1.00 0.00 C ATOM 416 CG LYS A 29 24.384 19.449 20.049 1.00 0.00 C ATOM 417 CD LYS A 29 24.479 18.062 19.387 1.00 0.00 C ATOM 418 CE LYS A 29 24.219 16.875 20.317 1.00 0.00 C ATOM 419 NZ LYS A 29 25.387 16.542 21.164 1.00 0.00 N ATOM 0 H LYS A 29 20.815 20.567 21.433 1.00 0.00 H new ATOM 0 HA LYS A 29 23.543 21.683 21.468 1.00 0.00 H new ATOM 0 HB2 LYS A 29 22.932 19.199 21.624 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.231 19.327 20.023 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.601 20.215 19.304 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.149 19.529 20.821 1.00 0.00 H new ATOM 0 HD2 LYS A 29 23.766 18.021 18.564 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.473 17.952 18.953 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.365 17.100 20.956 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.949 16.004 19.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.154 15.732 21.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.197 16.299 20.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.631 17.361 21.756 1.00 0.00 H new ATOM 433 N CYS A 30 23.540 22.742 19.134 1.00 0.00 N ATOM 434 CA CYS A 30 23.649 23.091 17.708 1.00 0.00 C ATOM 435 C CYS A 30 24.744 22.255 17.040 1.00 0.00 C ATOM 436 O CYS A 30 25.722 21.860 17.679 1.00 0.00 O ATOM 437 CB CYS A 30 23.802 24.597 17.443 1.00 0.00 C ATOM 438 SG CYS A 30 22.937 25.737 18.556 1.00 0.00 S ATOM 0 H CYS A 30 24.275 23.134 19.723 1.00 0.00 H new ATOM 0 HA CYS A 30 22.695 22.838 17.245 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.865 24.838 17.475 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.461 24.796 16.427 1.00 0.00 H new ATOM 443 N VAL A 31 24.542 21.924 15.766 1.00 0.00 N ATOM 444 CA VAL A 31 25.221 20.806 15.100 1.00 0.00 C ATOM 445 C VAL A 31 25.702 21.222 13.707 1.00 0.00 C ATOM 446 O VAL A 31 24.876 21.730 12.946 1.00 0.00 O ATOM 447 CB VAL A 31 24.295 19.565 14.979 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.160 18.308 15.116 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.168 19.483 16.022 1.00 0.00 C ATOM 0 H VAL A 31 23.896 22.428 15.158 1.00 0.00 H new ATOM 0 HA VAL A 31 26.079 20.536 15.715 1.00 0.00 H new ATOM 0 HB VAL A 31 23.804 19.651 14.009 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.530 17.422 15.034 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.910 18.294 14.325 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.656 18.312 16.086 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.579 18.582 15.851 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.600 19.451 17.022 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.525 20.359 15.933 1.00 0.00 H new ATOM 459 N PRO A 32 26.961 20.957 13.303 1.00 0.00 N ATOM 460 CA PRO A 32 27.448 21.107 11.918 1.00 0.00 C ATOM 461 C PRO A 32 26.855 20.069 10.934 1.00 0.00 C ATOM 462 O PRO A 32 27.580 19.425 10.166 1.00 0.00 O ATOM 463 CB PRO A 32 28.985 21.057 12.004 1.00 0.00 C ATOM 464 CG PRO A 32 29.279 21.410 13.459 1.00 0.00 C ATOM 465 CD PRO A 32 28.101 20.768 14.187 1.00 0.00 C ATOM 0 HA PRO A 32 27.113 22.054 11.496 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.368 20.070 11.746 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.447 21.767 11.319 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.234 21.004 13.792 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.318 22.488 13.617 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.283 19.710 14.375 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.932 21.239 15.155 1.00 0.00 H new ATOM 473 N TYR A 33 25.533 19.874 10.998 1.00 0.00 N ATOM 474 CA TYR A 33 24.719 18.849 10.322 1.00 0.00 C ATOM 475 C TYR A 33 25.308 17.426 10.373 1.00 0.00 C ATOM 476 O TYR A 33 25.590 16.844 9.300 1.00 0.00 O ATOM 477 CB TYR A 33 24.367 19.347 8.908 1.00 0.00 C ATOM 478 CG TYR A 33 23.669 20.694 8.843 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.364 20.815 9.345 1.00 0.00 C ATOM 480 CD2 TYR A 33 24.282 21.808 8.234 1.00 0.00 C ATOM 481 CE1 TYR A 33 21.660 22.030 9.217 1.00 0.00 C ATOM 482 CE2 TYR A 33 23.587 23.032 8.123 1.00 0.00 C ATOM 483 CZ TYR A 33 22.267 23.148 8.607 1.00 0.00 C ATOM 484 OH TYR A 33 21.581 24.319 8.503 1.00 0.00 O ATOM 485 OXT TYR A 33 25.478 16.891 11.493 1.00 0.00 O ATOM 0 H TYR A 33 24.951 20.482 11.574 1.00 0.00 H new ATOM 0 HA TYR A 33 23.792 18.723 10.882 1.00 0.00 H new ATOM 0 HB2 TYR A 33 25.285 19.405 8.323 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.730 18.604 8.428 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.896 19.972 9.832 1.00 0.00 H new ATOM 0 HD2 TYR A 33 25.288 21.725 7.850 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.649 22.105 9.589 1.00 0.00 H new ATOM 0 HE2 TYR A 33 24.068 23.884 7.665 1.00 0.00 H new ATOM 0 HH TYR A 33 22.142 24.989 8.059 1.00 0.00 H new