USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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= 0.868 K(o=0.87,f=-6.3!) USER MOD Single : A 13 SER OG : rot 69:sc= 1.27 USER MOD Single : A 16 SER OG : rot 99:sc= 0.0367 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -0.396 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 31.527 19.514 17.674 1.00 0.00 N ATOM 62 CA ASN A 6 30.582 19.436 16.553 1.00 0.00 C ATOM 63 C ASN A 6 29.228 20.025 16.945 1.00 0.00 C ATOM 64 O ASN A 6 28.843 20.050 18.111 1.00 0.00 O ATOM 65 CB ASN A 6 30.421 17.965 16.111 1.00 0.00 C ATOM 66 CG ASN A 6 29.843 17.798 14.719 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.679 17.460 14.549 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.625 18.024 13.694 1.00 0.00 N ATOM 0 HA ASN A 6 30.976 20.019 15.720 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.395 17.476 16.150 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.777 17.451 16.824 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.265 17.919 12.745 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.594 18.305 13.844 1.00 0.00 H new ATOM 75 N LEU A 7 28.488 20.473 15.938 1.00 0.00 N ATOM 76 CA LEU A 7 27.229 21.173 16.075 1.00 0.00 C ATOM 77 C LEU A 7 26.095 20.415 15.429 1.00 0.00 C ATOM 78 O LEU A 7 25.011 20.446 15.982 1.00 0.00 O ATOM 79 CB LEU A 7 27.427 22.547 15.461 1.00 0.00 C ATOM 80 CG LEU A 7 26.269 23.461 15.786 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.779 24.899 15.824 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.177 23.465 14.705 1.00 0.00 C ATOM 0 H LEU A 7 28.766 20.350 14.964 1.00 0.00 H new ATOM 0 HA LEU A 7 26.947 21.264 17.124 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.354 22.984 15.832 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.528 22.454 14.380 1.00 0.00 H new ATOM 0 HG LEU A 7 25.857 23.102 16.729 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.954 25.572 16.058 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.550 24.991 16.589 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.198 25.162 14.853 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.375 24.141 15.000 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.603 23.799 13.759 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.777 22.458 14.588 1.00 0.00 H new ATOM 94 N ARG A 8 26.326 19.636 14.375 1.00 0.00 N ATOM 95 CA ARG A 8 25.355 18.620 13.953 1.00 0.00 C ATOM 96 C ARG A 8 25.064 17.629 15.077 1.00 0.00 C ATOM 97 O ARG A 8 23.901 17.435 15.406 1.00 0.00 O ATOM 98 CB ARG A 8 25.835 17.915 12.680 1.00 0.00 C ATOM 99 CG ARG A 8 25.215 18.559 11.438 1.00 0.00 C ATOM 100 CD ARG A 8 23.879 17.909 11.028 1.00 0.00 C ATOM 101 NE ARG A 8 22.719 18.317 11.844 1.00 0.00 N ATOM 102 CZ ARG A 8 22.075 19.468 11.780 1.00 0.00 C ATOM 103 NH1 ARG A 8 22.478 20.438 11.014 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.003 19.667 12.484 1.00 0.00 N ATOM 0 H ARG A 8 27.167 19.685 13.800 1.00 0.00 H new ATOM 0 HA ARG A 8 24.414 19.120 13.721 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.922 17.966 12.618 1.00 0.00 H new ATOM 0 HB3 ARG A 8 25.567 16.859 12.720 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.054 19.620 11.628 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.918 18.487 10.608 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.677 18.153 9.985 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.984 16.826 11.087 1.00 0.00 H new ATOM 0 HE ARG A 8 22.380 17.640 12.528 1.00 0.00 H new ATOM 0 HH11 ARG A 8 23.313 20.322 10.440 1.00 0.00 H new ATOM 0 HH12 ARG A 8 21.959 21.316 10.986 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.650 18.930 13.095 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.514 20.560 12.427 1.00 0.00 H new ATOM 118 N ALA A 9 26.110 17.124 15.736 1.00 0.00 N ATOM 119 CA ALA A 9 26.069 16.292 16.934 1.00 0.00 C ATOM 120 C ALA A 9 25.378 17.005 18.105 1.00 0.00 C ATOM 121 O ALA A 9 24.673 16.381 18.899 1.00 0.00 O ATOM 122 CB ALA A 9 27.517 15.954 17.318 1.00 0.00 C ATOM 0 H ALA A 9 27.066 17.298 15.425 1.00 0.00 H new ATOM 0 HA ALA A 9 25.493 15.391 16.722 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.520 15.331 18.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.994 15.416 16.499 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.066 16.875 17.515 1.00 0.00 H new ATOM 128 N CYS A 10 25.544 18.327 18.182 1.00 0.00 N ATOM 129 CA CYS A 10 24.889 19.131 19.208 1.00 0.00 C ATOM 130 C CYS A 10 23.399 19.291 18.913 1.00 0.00 C ATOM 131 O CYS A 10 22.557 19.018 19.760 1.00 0.00 O ATOM 132 CB CYS A 10 25.565 20.496 19.303 1.00 0.00 C ATOM 133 SG CYS A 10 25.111 21.430 20.784 1.00 0.00 S ATOM 0 H CYS A 10 26.130 18.863 17.541 1.00 0.00 H new ATOM 0 HA CYS A 10 24.985 18.617 20.165 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.646 20.358 19.288 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.306 21.082 18.421 1.00 0.00 H new ATOM 138 N GLU A 11 23.062 19.663 17.680 1.00 0.00 N ATOM 139 CA GLU A 11 21.699 19.831 17.203 1.00 0.00 C ATOM 140 C GLU A 11 20.860 18.565 17.415 1.00 0.00 C ATOM 141 O GLU A 11 19.764 18.644 17.973 1.00 0.00 O ATOM 142 CB GLU A 11 21.700 20.210 15.715 1.00 0.00 C ATOM 143 CG GLU A 11 22.027 21.691 15.503 1.00 0.00 C ATOM 144 CD GLU A 11 20.810 22.600 15.683 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.888 22.300 16.485 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.749 23.633 14.984 1.00 0.00 O ATOM 0 H GLU A 11 23.759 19.862 16.963 1.00 0.00 H new ATOM 0 HA GLU A 11 21.247 20.634 17.785 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.430 19.598 15.185 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.724 19.988 15.283 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.805 21.990 16.205 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.432 21.829 14.501 1.00 0.00 H new ATOM 153 N LEU A 12 21.403 17.397 17.055 1.00 0.00 N ATOM 154 CA LEU A 12 20.743 16.095 17.201 1.00 0.00 C ATOM 155 C LEU A 12 20.711 15.595 18.659 1.00 0.00 C ATOM 156 O LEU A 12 19.943 14.684 18.980 1.00 0.00 O ATOM 157 CB LEU A 12 21.340 15.102 16.179 1.00 0.00 C ATOM 158 CG LEU A 12 22.825 14.703 16.351 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.009 13.558 17.348 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.399 14.236 15.013 1.00 0.00 C ATOM 0 H LEU A 12 22.334 17.329 16.645 1.00 0.00 H new ATOM 0 HA LEU A 12 19.685 16.198 16.961 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.742 14.191 16.207 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.221 15.531 15.184 1.00 0.00 H new ATOM 0 HG LEU A 12 23.341 15.588 16.723 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.068 13.316 17.433 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.627 13.860 18.323 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.463 12.681 17.000 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.445 13.957 15.143 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.835 13.374 14.656 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.327 15.044 14.284 1.00 0.00 H new ATOM 172 N SER A 13 21.478 16.224 19.557 1.00 0.00 N ATOM 173 CA SER A 13 21.388 16.027 21.012 1.00 0.00 C ATOM 174 C SER A 13 20.379 16.986 21.662 1.00 0.00 C ATOM 175 O SER A 13 19.601 16.589 22.527 1.00 0.00 O ATOM 176 CB SER A 13 22.764 16.172 21.676 1.00 0.00 C ATOM 177 OG SER A 13 23.692 15.256 21.121 1.00 0.00 O ATOM 0 H SER A 13 22.194 16.899 19.289 1.00 0.00 H new ATOM 0 HA SER A 13 21.029 15.010 21.171 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.130 17.190 21.546 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.675 16.000 22.749 1.00 0.00 H new ATOM 0 HG SER A 13 23.892 15.513 20.197 1.00 0.00 H new ATOM 183 N CYS A 14 20.316 18.239 21.205 1.00 0.00 N ATOM 184 CA CYS A 14 19.394 19.266 21.700 1.00 0.00 C ATOM 185 C CYS A 14 17.954 19.080 21.191 1.00 0.00 C ATOM 186 O CYS A 14 17.006 19.513 21.850 1.00 0.00 O ATOM 187 CB CYS A 14 19.955 20.644 21.332 1.00 0.00 C ATOM 188 SG CYS A 14 21.493 21.053 22.191 1.00 0.00 S ATOM 0 H CYS A 14 20.923 18.578 20.458 1.00 0.00 H new ATOM 0 HA CYS A 14 19.324 19.173 22.784 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.129 20.681 20.257 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.208 21.404 21.561 1.00 0.00 H new ATOM 193 N ARG A 15 17.765 18.344 20.089 1.00 0.00 N ATOM 194 CA ARG A 15 16.468 17.869 19.571 1.00 0.00 C ATOM 195 C ARG A 15 15.693 17.042 20.599 1.00 0.00 C ATOM 196 O ARG A 15 14.464 16.984 20.554 1.00 0.00 O ATOM 197 CB ARG A 15 16.767 17.078 18.286 1.00 0.00 C ATOM 198 CG ARG A 15 15.536 16.743 17.438 1.00 0.00 C ATOM 199 CD ARG A 15 15.999 16.015 16.171 1.00 0.00 C ATOM 200 NE ARG A 15 14.860 15.608 15.337 1.00 0.00 N ATOM 201 CZ ARG A 15 14.538 16.054 14.139 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.123 17.051 13.546 1.00 0.00 N ATOM 203 NH2 ARG A 15 13.582 15.481 13.478 1.00 0.00 N ATOM 0 H ARG A 15 18.546 18.047 19.504 1.00 0.00 H new ATOM 0 HA ARG A 15 15.814 18.714 19.355 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.465 17.652 17.677 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.269 16.149 18.556 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.846 16.117 18.003 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.998 17.654 17.176 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.658 16.666 15.596 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.581 15.136 16.447 1.00 0.00 H new ATOM 0 HE ARG A 15 14.246 14.896 15.732 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.886 17.544 14.010 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.819 17.341 12.616 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.083 14.690 13.885 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.328 15.821 12.551 1.00 0.00 H new ATOM 217 N SER A 16 16.394 16.499 21.592 1.00 0.00 N ATOM 218 CA SER A 16 15.829 15.776 22.730 1.00 0.00 C ATOM 219 C SER A 16 15.081 16.675 23.731 1.00 0.00 C ATOM 220 O SER A 16 14.194 16.180 24.428 1.00 0.00 O ATOM 221 CB SER A 16 16.953 15.012 23.429 1.00 0.00 C ATOM 222 OG SER A 16 17.607 14.201 22.460 1.00 0.00 O ATOM 0 H SER A 16 17.412 16.553 21.628 1.00 0.00 H new ATOM 0 HA SER A 16 15.076 15.091 22.340 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.660 15.706 23.883 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.551 14.395 24.233 1.00 0.00 H new ATOM 0 HG SER A 16 18.424 14.649 22.156 1.00 0.00 H new ATOM 228 N LEU A 17 15.355 17.991 23.765 1.00 0.00 N ATOM 229 CA LEU A 17 14.551 19.015 24.444 1.00 0.00 C ATOM 230 C LEU A 17 13.578 19.726 23.476 1.00 0.00 C ATOM 231 O LEU A 17 12.747 20.534 23.898 1.00 0.00 O ATOM 232 CB LEU A 17 15.536 20.063 24.977 1.00 0.00 C ATOM 233 CG LEU A 17 16.504 19.661 26.094 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.712 20.568 26.320 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.750 19.613 27.415 1.00 0.00 C ATOM 0 H LEU A 17 16.175 18.383 23.301 1.00 0.00 H new ATOM 0 HA LEU A 17 13.958 18.543 25.228 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.131 20.416 24.135 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.954 20.913 25.334 1.00 0.00 H new ATOM 0 HG LEU A 17 16.896 18.700 25.760 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.316 20.173 27.137 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.312 20.608 25.411 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.371 21.572 26.574 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.434 19.327 28.214 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.330 20.596 27.630 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.945 18.882 27.348 1.00 0.00 H new ATOM 247 N GLY A 18 13.763 19.514 22.167 1.00 0.00 N ATOM 248 CA GLY A 18 13.273 20.383 21.093 1.00 0.00 C ATOM 249 C GLY A 18 14.069 21.691 20.934 1.00 0.00 C ATOM 250 O GLY A 18 13.570 22.618 20.297 1.00 0.00 O ATOM 0 H GLY A 18 14.275 18.705 21.816 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.305 19.834 20.152 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.228 20.627 21.285 1.00 0.00 H new ATOM 254 N LEU A 19 15.273 21.796 21.519 1.00 0.00 N ATOM 255 CA LEU A 19 16.060 23.045 21.576 1.00 0.00 C ATOM 256 C LEU A 19 16.835 23.292 20.271 1.00 0.00 C ATOM 257 O LEU A 19 16.816 22.484 19.343 1.00 0.00 O ATOM 258 CB LEU A 19 17.038 23.040 22.774 1.00 0.00 C ATOM 259 CG LEU A 19 16.505 23.116 24.214 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.062 24.166 25.167 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.979 23.290 24.308 1.00 0.00 C ATOM 0 H LEU A 19 15.736 21.008 21.972 1.00 0.00 H new ATOM 0 HA LEU A 19 15.346 23.858 21.709 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.635 22.131 22.699 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.719 23.880 22.638 1.00 0.00 H new ATOM 0 HG LEU A 19 16.867 22.140 24.538 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.572 24.074 26.137 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.135 24.016 25.287 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.878 25.160 24.761 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.682 23.335 25.356 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.687 24.213 23.808 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.486 22.445 23.827 1.00 0.00 H new ATOM 273 N LEU A 20 17.564 24.401 20.228 1.00 0.00 N ATOM 274 CA LEU A 20 18.548 24.722 19.188 1.00 0.00 C ATOM 275 C LEU A 20 19.957 24.403 19.690 1.00 0.00 C ATOM 276 O LEU A 20 20.351 24.916 20.735 1.00 0.00 O ATOM 277 CB LEU A 20 18.386 26.204 18.821 1.00 0.00 C ATOM 278 CG LEU A 20 19.317 26.718 17.716 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.949 26.088 16.379 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.169 28.233 17.584 1.00 0.00 C ATOM 0 H LEU A 20 17.488 25.129 20.938 1.00 0.00 H new ATOM 0 HA LEU A 20 18.385 24.120 18.294 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.355 26.372 18.510 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.550 26.802 19.717 1.00 0.00 H new ATOM 0 HG LEU A 20 20.341 26.455 17.980 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.618 26.462 15.604 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.044 25.004 16.449 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.921 26.346 16.126 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.831 28.596 16.798 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.137 28.477 17.330 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.432 28.708 18.529 1.00 0.00 H new ATOM 292 N GLY A 21 20.702 23.559 18.973 1.00 0.00 N ATOM 293 CA GLY A 21 22.062 23.166 19.341 1.00 0.00 C ATOM 294 C GLY A 21 23.128 24.101 18.772 1.00 0.00 C ATOM 295 O GLY A 21 23.158 24.357 17.568 1.00 0.00 O ATOM 0 H GLY A 21 20.373 23.125 18.111 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.147 23.146 20.427 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.250 22.152 18.987 1.00 0.00 H new ATOM 299 N LYS A 22 24.028 24.576 19.634 1.00 0.00 N ATOM 300 CA LYS A 22 25.214 25.387 19.323 1.00 0.00 C ATOM 301 C LYS A 22 26.452 24.848 20.033 1.00 0.00 C ATOM 302 O LYS A 22 26.369 24.372 21.161 1.00 0.00 O ATOM 303 CB LYS A 22 24.999 26.851 19.754 1.00 0.00 C ATOM 304 CG LYS A 22 23.825 27.572 19.081 1.00 0.00 C ATOM 305 CD LYS A 22 23.972 27.674 17.558 1.00 0.00 C ATOM 306 CE LYS A 22 22.750 28.321 16.893 1.00 0.00 C ATOM 307 NZ LYS A 22 22.616 29.754 17.227 1.00 0.00 N ATOM 0 H LYS A 22 23.946 24.395 20.634 1.00 0.00 H new ATOM 0 HA LYS A 22 25.366 25.336 18.245 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.847 26.875 20.833 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.912 27.410 19.548 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.900 27.045 19.316 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.735 28.575 19.499 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.862 28.256 17.320 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.123 26.677 17.143 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.827 28.209 15.812 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.849 27.793 17.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.776 30.144 16.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.515 29.863 18.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.463 30.266 16.907 1.00 0.00 H new ATOM 321 N CYS A 23 27.613 25.009 19.403 1.00 0.00 N ATOM 322 CA CYS A 23 28.887 24.951 20.132 1.00 0.00 C ATOM 323 C CYS A 23 29.242 26.346 20.683 1.00 0.00 C ATOM 324 O CYS A 23 29.390 27.304 19.916 1.00 0.00 O ATOM 325 CB CYS A 23 30.005 24.342 19.277 1.00 0.00 C ATOM 326 SG CYS A 23 31.586 24.261 20.170 1.00 0.00 S ATOM 0 H CYS A 23 27.703 25.179 18.401 1.00 0.00 H new ATOM 0 HA CYS A 23 28.774 24.281 20.984 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.715 23.339 18.964 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.131 24.935 18.371 1.00 0.00 H new ATOM 0 HG CYS A 23 32.493 23.736 19.400 1.00 0.00 H new ATOM 331 N ILE A 24 29.360 26.451 22.008 1.00 0.00 N ATOM 332 CA ILE A 24 29.651 27.679 22.767 1.00 0.00 C ATOM 333 C ILE A 24 30.741 27.341 23.789 1.00 0.00 C ATOM 334 O ILE A 24 30.611 26.354 24.517 1.00 0.00 O ATOM 335 CB ILE A 24 28.370 28.204 23.464 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.232 28.561 22.480 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.672 29.403 24.381 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.504 29.735 21.528 1.00 0.00 C ATOM 0 H ILE A 24 29.250 25.641 22.618 1.00 0.00 H new ATOM 0 HA ILE A 24 29.997 28.470 22.102 1.00 0.00 H new ATOM 0 HB ILE A 24 28.015 27.372 24.072 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.007 27.679 21.881 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.337 28.789 23.059 1.00 0.00 H new ATOM 0 HG21 ILE A 24 27.749 29.743 24.852 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.383 29.102 25.151 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.098 30.214 23.791 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.637 29.892 20.887 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.694 30.638 22.109 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.375 29.510 20.912 1.00 0.00 H new ATOM 350 N GLY A 25 31.825 28.117 23.843 1.00 0.00 N ATOM 351 CA GLY A 25 32.974 27.807 24.705 1.00 0.00 C ATOM 352 C GLY A 25 33.536 26.393 24.498 1.00 0.00 C ATOM 353 O GLY A 25 33.849 25.714 25.477 1.00 0.00 O ATOM 0 H GLY A 25 31.934 28.971 23.297 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.764 28.534 24.517 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.677 27.921 25.747 1.00 0.00 H new ATOM 357 N GLU A 26 33.592 25.918 23.249 1.00 0.00 N ATOM 358 CA GLU A 26 34.052 24.569 22.861 1.00 0.00 C ATOM 359 C GLU A 26 33.268 23.394 23.490 1.00 0.00 C ATOM 360 O GLU A 26 33.775 22.273 23.543 1.00 0.00 O ATOM 361 CB GLU A 26 35.574 24.438 23.042 1.00 0.00 C ATOM 362 CG GLU A 26 36.342 25.460 22.205 1.00 0.00 C ATOM 363 CD GLU A 26 37.834 25.320 22.465 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.302 25.755 23.547 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.566 24.772 21.616 1.00 0.00 O ATOM 0 H GLU A 26 33.309 26.480 22.446 1.00 0.00 H new ATOM 0 HA GLU A 26 33.821 24.477 21.800 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.826 24.569 24.094 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.887 23.432 22.762 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.132 25.308 21.146 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.013 26.469 22.454 1.00 0.00 H new ATOM 372 N GLU A 27 32.026 23.609 23.931 1.00 0.00 N ATOM 373 CA GLU A 27 31.095 22.581 24.414 1.00 0.00 C ATOM 374 C GLU A 27 29.692 22.785 23.808 1.00 0.00 C ATOM 375 O GLU A 27 29.293 23.905 23.480 1.00 0.00 O ATOM 376 CB GLU A 27 31.013 22.622 25.951 1.00 0.00 C ATOM 377 CG GLU A 27 32.245 22.066 26.685 1.00 0.00 C ATOM 378 CD GLU A 27 32.409 20.540 26.571 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.474 19.801 26.965 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.501 20.054 26.180 1.00 0.00 O ATOM 0 H GLU A 27 31.622 24.545 23.963 1.00 0.00 H new ATOM 0 HA GLU A 27 31.469 21.606 24.100 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.858 23.655 26.264 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.136 22.058 26.268 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.139 22.547 26.288 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.179 22.336 27.739 1.00 0.00 H new ATOM 387 N CYS A 28 28.920 21.706 23.679 1.00 0.00 N ATOM 388 CA CYS A 28 27.554 21.749 23.168 1.00 0.00 C ATOM 389 C CYS A 28 26.585 22.384 24.181 1.00 0.00 C ATOM 390 O CYS A 28 26.646 22.096 25.378 1.00 0.00 O ATOM 391 CB CYS A 28 27.126 20.321 22.794 1.00 0.00 C ATOM 392 SG CYS A 28 25.382 20.138 22.337 1.00 0.00 S ATOM 0 H CYS A 28 29.231 20.768 23.930 1.00 0.00 H new ATOM 0 HA CYS A 28 27.521 22.382 22.281 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.742 19.980 21.962 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.336 19.663 23.637 1.00 0.00 H new ATOM 397 N LYS A 29 25.672 23.227 23.693 1.00 0.00 N ATOM 398 CA LYS A 29 24.603 23.886 24.450 1.00 0.00 C ATOM 399 C LYS A 29 23.294 23.914 23.657 1.00 0.00 C ATOM 400 O LYS A 29 23.309 24.085 22.438 1.00 0.00 O ATOM 401 CB LYS A 29 25.095 25.297 24.791 1.00 0.00 C ATOM 402 CG LYS A 29 24.033 26.174 25.464 1.00 0.00 C ATOM 403 CD LYS A 29 24.670 27.449 26.018 1.00 0.00 C ATOM 404 CE LYS A 29 25.429 27.192 27.329 1.00 0.00 C ATOM 405 NZ LYS A 29 24.514 27.104 28.493 1.00 0.00 N ATOM 0 H LYS A 29 25.657 23.483 22.706 1.00 0.00 H new ATOM 0 HA LYS A 29 24.384 23.335 25.364 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.961 25.221 25.449 1.00 0.00 H new ATOM 0 HB3 LYS A 29 25.431 25.786 23.877 1.00 0.00 H new ATOM 0 HG2 LYS A 29 23.255 26.431 24.745 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.552 25.620 26.270 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.355 27.863 25.278 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.895 28.197 26.188 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.997 26.266 27.243 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.149 27.993 27.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.067 26.930 29.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.990 27.997 28.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.843 26.323 28.349 1.00 0.00 H new ATOM 419 N CYS A 30 22.167 23.808 24.359 1.00 0.00 N ATOM 420 CA CYS A 30 20.825 23.876 23.842 1.00 0.00 C ATOM 421 C CYS A 30 20.215 25.209 24.287 1.00 0.00 C ATOM 422 O CYS A 30 20.285 25.548 25.471 1.00 0.00 O ATOM 423 CB CYS A 30 20.121 22.641 24.396 1.00 0.00 C ATOM 424 SG CYS A 30 20.980 21.062 24.161 1.00 0.00 S ATOM 0 H CYS A 30 22.182 23.663 25.369 1.00 0.00 H new ATOM 0 HA CYS A 30 20.747 23.862 22.755 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.959 22.788 25.464 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.138 22.569 23.932 1.00 0.00 H new ATOM 429 N VAL A 31 19.587 25.950 23.373 1.00 0.00 N ATOM 430 CA VAL A 31 18.812 27.160 23.706 1.00 0.00 C ATOM 431 C VAL A 31 17.342 27.052 23.265 1.00 0.00 C ATOM 432 O VAL A 31 17.062 26.384 22.265 1.00 0.00 O ATOM 433 CB VAL A 31 19.459 28.455 23.200 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.834 28.679 23.843 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.611 28.474 21.677 1.00 0.00 C ATOM 0 H VAL A 31 19.598 25.733 22.376 1.00 0.00 H new ATOM 0 HA VAL A 31 18.823 27.220 24.794 1.00 0.00 H new ATOM 0 HB VAL A 31 18.785 29.261 23.489 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.267 29.605 23.464 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.723 28.747 24.925 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.491 27.844 23.597 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.074 29.412 21.369 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.238 27.640 21.364 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.629 28.384 21.212 1.00 0.00 H new ATOM 445 N PRO A 32 16.386 27.601 24.041 1.00 0.00 N ATOM 446 CA PRO A 32 14.977 27.230 23.947 1.00 0.00 C ATOM 447 C PRO A 32 14.289 27.810 22.721 1.00 0.00 C ATOM 448 O PRO A 32 14.076 29.022 22.612 1.00 0.00 O ATOM 449 CB PRO A 32 14.311 27.620 25.263 1.00 0.00 C ATOM 450 CG PRO A 32 15.259 28.666 25.844 1.00 0.00 C ATOM 451 CD PRO A 32 16.620 28.182 25.345 1.00 0.00 C ATOM 0 HA PRO A 32 14.885 26.154 23.801 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.313 28.028 25.103 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.202 26.763 25.928 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.027 29.669 25.486 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.212 28.698 26.933 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.328 29.008 25.282 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.047 27.448 26.028 1.00 0.00 H new ATOM 459 N TYR A 33 13.965 26.897 21.806 1.00 0.00 N ATOM 460 CA TYR A 33 13.684 27.189 20.400 1.00 0.00 C ATOM 461 C TYR A 33 12.216 26.998 19.991 1.00 0.00 C ATOM 462 O TYR A 33 11.704 27.833 19.207 1.00 0.00 O ATOM 463 CB TYR A 33 14.688 26.344 19.615 1.00 0.00 C ATOM 464 CG TYR A 33 14.401 26.176 18.148 1.00 0.00 C ATOM 465 CD1 TYR A 33 13.523 25.152 17.769 1.00 0.00 C ATOM 466 CD2 TYR A 33 15.022 26.984 17.181 1.00 0.00 C ATOM 467 CE1 TYR A 33 13.249 24.926 16.407 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.770 26.748 15.815 1.00 0.00 C ATOM 469 CZ TYR A 33 13.879 25.725 15.425 1.00 0.00 C ATOM 470 OH TYR A 33 13.651 25.497 14.106 1.00 0.00 O ATOM 471 OXT TYR A 33 11.571 26.025 20.447 1.00 0.00 O ATOM 0 H TYR A 33 13.888 25.905 22.029 1.00 0.00 H new ATOM 0 HA TYR A 33 13.814 28.249 20.181 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.675 26.794 19.723 1.00 0.00 H new ATOM 0 HB3 TYR A 33 14.737 25.355 20.071 1.00 0.00 H new ATOM 0 HD1 TYR A 33 13.056 24.535 18.523 1.00 0.00 H new ATOM 0 HD2 TYR A 33 15.687 27.780 17.482 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.561 24.147 16.114 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.260 27.351 15.065 1.00 0.00 H new ATOM 0 HH TYR A 33 14.163 26.138 13.570 1.00 0.00 H new