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= 0.589 K(o=0.59,f=-5!) USER MOD Single : A 13 SER OG : rot 81:sc= 0.031 USER MOD Single : A 16 SER OG : rot -59:sc= 1.23 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 143:sc= 0.828 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 20.373 17.806 27.237 1.00 0.00 N ATOM 62 CA ASN A 6 19.205 17.145 26.663 1.00 0.00 C ATOM 63 C ASN A 6 19.111 17.516 25.180 1.00 0.00 C ATOM 64 O ASN A 6 19.451 18.642 24.822 1.00 0.00 O ATOM 65 CB ASN A 6 17.938 17.603 27.406 1.00 0.00 C ATOM 66 CG ASN A 6 16.798 16.624 27.189 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.069 16.697 26.208 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.667 15.657 28.055 1.00 0.00 N ATOM 0 HA ASN A 6 19.297 16.064 26.763 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.149 17.691 28.472 1.00 0.00 H new ATOM 0 HB3 ASN A 6 17.644 18.593 27.056 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.948 14.946 27.921 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.283 15.612 28.866 1.00 0.00 H new ATOM 75 N LEU A 7 18.555 16.656 24.327 1.00 0.00 N ATOM 76 CA LEU A 7 18.195 17.037 22.958 1.00 0.00 C ATOM 77 C LEU A 7 17.293 18.278 22.925 1.00 0.00 C ATOM 78 O LEU A 7 17.551 19.162 22.124 1.00 0.00 O ATOM 79 CB LEU A 7 17.526 15.841 22.261 1.00 0.00 C ATOM 80 CG LEU A 7 17.208 16.064 20.770 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.451 16.351 19.930 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.518 14.826 20.210 1.00 0.00 C ATOM 0 H LEU A 7 18.343 15.686 24.560 1.00 0.00 H new ATOM 0 HA LEU A 7 19.105 17.305 22.421 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.177 14.972 22.354 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.600 15.603 22.785 1.00 0.00 H new ATOM 0 HG LEU A 7 16.562 16.940 20.713 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.161 16.499 18.890 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.941 17.251 20.301 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.139 15.508 19.999 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.292 14.981 19.155 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.176 13.963 20.317 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.592 14.647 20.757 1.00 0.00 H new ATOM 94 N ALA A 8 16.319 18.412 23.828 1.00 0.00 N ATOM 95 CA ALA A 8 15.450 19.588 23.891 1.00 0.00 C ATOM 96 C ALA A 8 16.199 20.868 24.312 1.00 0.00 C ATOM 97 O ALA A 8 16.010 21.932 23.716 1.00 0.00 O ATOM 98 CB ALA A 8 14.311 19.281 24.866 1.00 0.00 C ATOM 0 H ALA A 8 16.111 17.708 24.536 1.00 0.00 H new ATOM 0 HA ALA A 8 15.064 19.788 22.892 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.647 20.143 24.932 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.750 18.417 24.510 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.724 19.065 25.851 1.00 0.00 H new ATOM 104 N ARG A 9 17.091 20.759 25.307 1.00 0.00 N ATOM 105 CA ARG A 9 17.936 21.863 25.801 1.00 0.00 C ATOM 106 C ARG A 9 18.999 22.285 24.782 1.00 0.00 C ATOM 107 O ARG A 9 19.278 23.469 24.633 1.00 0.00 O ATOM 108 CB ARG A 9 18.591 21.452 27.133 1.00 0.00 C ATOM 109 CG ARG A 9 17.610 21.404 28.318 1.00 0.00 C ATOM 110 CD ARG A 9 18.352 21.455 29.665 1.00 0.00 C ATOM 111 NE ARG A 9 18.890 22.810 29.909 1.00 0.00 N ATOM 112 CZ ARG A 9 20.129 23.175 30.193 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.099 22.329 30.387 1.00 0.00 N ATOM 114 NH2 ARG A 9 20.433 24.437 30.271 1.00 0.00 N ATOM 0 H ARG A 9 17.251 19.883 25.804 1.00 0.00 H new ATOM 0 HA ARG A 9 17.295 22.730 25.960 1.00 0.00 H new ATOM 0 HB2 ARG A 9 19.051 20.471 27.014 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.392 22.153 27.365 1.00 0.00 H new ATOM 0 HG2 ARG A 9 16.916 22.242 28.252 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.015 20.492 28.263 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.674 21.176 30.471 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.165 20.729 29.667 1.00 0.00 H new ATOM 0 HE ARG A 9 18.211 23.569 29.850 1.00 0.00 H new ATOM 0 HH11 ARG A 9 20.922 21.327 30.323 1.00 0.00 H new ATOM 0 HH12 ARG A 9 22.036 22.669 30.603 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.716 25.145 30.113 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.389 24.719 30.490 1.00 0.00 H new ATOM 128 N CYS A 10 19.553 21.330 24.041 1.00 0.00 N ATOM 129 CA CYS A 10 20.548 21.534 22.997 1.00 0.00 C ATOM 130 C CYS A 10 19.893 22.044 21.713 1.00 0.00 C ATOM 131 O CYS A 10 20.438 22.926 21.067 1.00 0.00 O ATOM 132 CB CYS A 10 21.292 20.215 22.780 1.00 0.00 C ATOM 133 SG CYS A 10 22.802 20.347 21.793 1.00 0.00 S ATOM 0 H CYS A 10 19.308 20.347 24.159 1.00 0.00 H new ATOM 0 HA CYS A 10 21.263 22.299 23.300 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.547 19.794 23.753 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.618 19.510 22.294 1.00 0.00 H new ATOM 138 N GLU A 11 18.686 21.579 21.387 1.00 0.00 N ATOM 139 CA GLU A 11 17.845 22.168 20.337 1.00 0.00 C ATOM 140 C GLU A 11 17.615 23.667 20.583 1.00 0.00 C ATOM 141 O GLU A 11 17.809 24.475 19.679 1.00 0.00 O ATOM 142 CB GLU A 11 16.489 21.456 20.257 1.00 0.00 C ATOM 143 CG GLU A 11 16.507 20.266 19.286 1.00 0.00 C ATOM 144 CD GLU A 11 16.376 20.690 17.818 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.444 21.467 17.497 1.00 0.00 O ATOM 146 OE2 GLU A 11 17.188 20.221 16.981 1.00 0.00 O ATOM 0 H GLU A 11 18.258 20.775 21.847 1.00 0.00 H new ATOM 0 HA GLU A 11 18.374 22.041 19.393 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.206 21.106 21.250 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.726 22.168 19.941 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.436 19.711 19.417 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.692 19.587 19.537 1.00 0.00 H new ATOM 153 N LEU A 12 17.250 24.058 21.812 1.00 0.00 N ATOM 154 CA LEU A 12 17.109 25.467 22.199 1.00 0.00 C ATOM 155 C LEU A 12 18.443 26.221 22.110 1.00 0.00 C ATOM 156 O LEU A 12 18.514 27.275 21.474 1.00 0.00 O ATOM 157 CB LEU A 12 16.530 25.559 23.625 1.00 0.00 C ATOM 158 CG LEU A 12 15.032 25.228 23.722 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.654 24.990 25.183 1.00 0.00 C ATOM 160 CD2 LEU A 12 14.152 26.348 23.164 1.00 0.00 C ATOM 0 H LEU A 12 17.044 23.404 22.567 1.00 0.00 H new ATOM 0 HA LEU A 12 16.423 25.942 21.498 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.083 24.880 24.274 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.693 26.567 24.006 1.00 0.00 H new ATOM 0 HG LEU A 12 14.860 24.333 23.124 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.592 24.755 25.250 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.235 24.157 25.578 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.865 25.888 25.764 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.103 26.066 23.255 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.331 27.265 23.725 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.394 26.512 22.114 1.00 0.00 H new ATOM 172 N SER A 13 19.506 25.684 22.711 1.00 0.00 N ATOM 173 CA SER A 13 20.812 26.355 22.752 1.00 0.00 C ATOM 174 C SER A 13 21.420 26.525 21.356 1.00 0.00 C ATOM 175 O SER A 13 21.849 27.628 21.017 1.00 0.00 O ATOM 176 CB SER A 13 21.779 25.630 23.697 1.00 0.00 C ATOM 177 OG SER A 13 21.379 25.824 25.048 1.00 0.00 O ATOM 0 H SER A 13 19.490 24.779 23.181 1.00 0.00 H new ATOM 0 HA SER A 13 20.643 27.357 23.147 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.797 24.565 23.464 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.792 26.006 23.552 1.00 0.00 H new ATOM 0 HG SER A 13 20.655 25.202 25.267 1.00 0.00 H new ATOM 183 N CYS A 14 21.367 25.505 20.493 1.00 0.00 N ATOM 184 CA CYS A 14 21.804 25.640 19.096 1.00 0.00 C ATOM 185 C CYS A 14 20.921 26.611 18.290 1.00 0.00 C ATOM 186 O CYS A 14 21.433 27.396 17.484 1.00 0.00 O ATOM 187 CB CYS A 14 21.860 24.258 18.437 1.00 0.00 C ATOM 188 SG CYS A 14 23.084 23.156 19.185 1.00 0.00 S ATOM 0 H CYS A 14 21.026 24.575 20.736 1.00 0.00 H new ATOM 0 HA CYS A 14 22.803 26.075 19.100 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.876 23.793 18.501 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.088 24.377 17.378 1.00 0.00 H new ATOM 193 N ARG A 15 19.608 26.657 18.560 1.00 0.00 N ATOM 194 CA ARG A 15 18.681 27.575 17.878 1.00 0.00 C ATOM 195 C ARG A 15 18.896 29.041 18.265 1.00 0.00 C ATOM 196 O ARG A 15 18.587 29.924 17.468 1.00 0.00 O ATOM 197 CB ARG A 15 17.247 27.075 18.080 1.00 0.00 C ATOM 198 CG ARG A 15 16.202 27.781 17.205 1.00 0.00 C ATOM 199 CD ARG A 15 14.835 27.074 17.253 1.00 0.00 C ATOM 200 NE ARG A 15 14.774 25.872 16.392 1.00 0.00 N ATOM 201 CZ ARG A 15 14.937 24.609 16.747 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.319 24.213 17.922 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.732 23.656 15.896 1.00 0.00 N ATOM 0 H ARG A 15 19.159 26.061 19.255 1.00 0.00 H new ATOM 0 HA ARG A 15 18.890 27.566 16.808 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.215 26.006 17.872 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.974 27.204 19.127 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.088 28.813 17.538 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.556 27.816 16.175 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.616 26.788 18.282 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.059 27.775 16.945 1.00 0.00 H new ATOM 0 HE ARG A 15 14.583 26.038 15.404 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.517 24.898 18.651 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.421 23.217 18.116 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.442 23.877 14.943 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.860 22.684 16.178 1.00 0.00 H new ATOM 217 N SER A 16 19.550 29.313 19.395 1.00 0.00 N ATOM 218 CA SER A 16 20.055 30.665 19.713 1.00 0.00 C ATOM 219 C SER A 16 21.120 31.149 18.708 1.00 0.00 C ATOM 220 O SER A 16 21.181 32.342 18.399 1.00 0.00 O ATOM 221 CB SER A 16 20.581 30.749 21.155 1.00 0.00 C ATOM 222 OG SER A 16 21.904 30.247 21.277 1.00 0.00 O ATOM 0 H SER A 16 19.747 28.616 20.114 1.00 0.00 H new ATOM 0 HA SER A 16 19.203 31.339 19.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.556 31.786 21.488 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.919 30.187 21.814 1.00 0.00 H new ATOM 0 HG SER A 16 21.928 29.313 20.981 1.00 0.00 H new ATOM 228 N LEU A 17 21.922 30.241 18.122 1.00 0.00 N ATOM 229 CA LEU A 17 22.889 30.547 17.053 1.00 0.00 C ATOM 230 C LEU A 17 22.283 30.385 15.642 1.00 0.00 C ATOM 231 O LEU A 17 22.936 30.703 14.645 1.00 0.00 O ATOM 232 CB LEU A 17 24.178 29.705 17.199 1.00 0.00 C ATOM 233 CG LEU A 17 24.606 29.282 18.613 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.848 28.396 18.541 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.925 30.474 19.515 1.00 0.00 C ATOM 0 H LEU A 17 21.915 29.255 18.384 1.00 0.00 H new ATOM 0 HA LEU A 17 23.153 31.598 17.168 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.056 28.801 16.602 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.998 30.270 16.757 1.00 0.00 H new ATOM 0 HG LEU A 17 23.761 28.742 19.041 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.144 28.101 19.548 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.626 27.506 17.953 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.662 28.948 18.071 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.221 30.115 20.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.740 31.052 19.079 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.042 31.106 19.609 1.00 0.00 H new ATOM 247 N GLY A 18 21.045 29.883 15.565 1.00 0.00 N ATOM 248 CA GLY A 18 20.229 29.748 14.353 1.00 0.00 C ATOM 249 C GLY A 18 20.190 28.349 13.723 1.00 0.00 C ATOM 250 O GLY A 18 19.743 28.232 12.581 1.00 0.00 O ATOM 0 H GLY A 18 20.558 29.541 16.394 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.208 30.047 14.591 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.601 30.451 13.608 1.00 0.00 H new ATOM 254 N LEU A 19 20.659 27.296 14.400 1.00 0.00 N ATOM 255 CA LEU A 19 20.751 25.929 13.854 1.00 0.00 C ATOM 256 C LEU A 19 20.245 24.844 14.826 1.00 0.00 C ATOM 257 O LEU A 19 19.729 25.158 15.896 1.00 0.00 O ATOM 258 CB LEU A 19 22.169 25.668 13.298 1.00 0.00 C ATOM 259 CG LEU A 19 23.311 25.525 14.319 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.520 24.883 13.633 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.782 26.850 14.910 1.00 0.00 C ATOM 0 H LEU A 19 20.993 27.366 15.361 1.00 0.00 H new ATOM 0 HA LEU A 19 20.060 25.858 13.014 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.135 24.757 12.700 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.422 26.484 12.621 1.00 0.00 H new ATOM 0 HG LEU A 19 22.912 24.917 15.131 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.333 24.779 14.351 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.243 23.900 13.253 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.846 25.513 12.805 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.588 26.666 15.620 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.144 27.497 14.111 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.951 27.336 15.422 1.00 0.00 H new ATOM 273 N LEU A 20 20.333 23.569 14.436 1.00 0.00 N ATOM 274 CA LEU A 20 19.705 22.439 15.132 1.00 0.00 C ATOM 275 C LEU A 20 20.666 21.773 16.124 1.00 0.00 C ATOM 276 O LEU A 20 21.876 21.990 16.063 1.00 0.00 O ATOM 277 CB LEU A 20 19.169 21.429 14.100 1.00 0.00 C ATOM 278 CG LEU A 20 18.177 22.029 13.089 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.744 20.971 12.077 1.00 0.00 C ATOM 280 CD2 LEU A 20 16.936 22.611 13.766 1.00 0.00 C ATOM 0 H LEU A 20 20.856 23.286 13.607 1.00 0.00 H new ATOM 0 HA LEU A 20 18.869 22.818 15.720 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.011 21.001 13.556 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.681 20.610 14.629 1.00 0.00 H new ATOM 0 HG LEU A 20 18.698 22.842 12.583 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.042 21.411 11.368 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.618 20.602 11.540 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.262 20.144 12.599 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.268 23.022 13.009 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.420 21.825 14.318 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.234 23.402 14.454 1.00 0.00 H new ATOM 292 N GLY A 21 20.133 20.962 17.041 1.00 0.00 N ATOM 293 CA GLY A 21 20.896 20.401 18.171 1.00 0.00 C ATOM 294 C GLY A 21 21.027 18.874 18.205 1.00 0.00 C ATOM 295 O GLY A 21 20.099 18.150 17.848 1.00 0.00 O ATOM 0 H GLY A 21 19.155 20.671 17.025 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.898 20.831 18.156 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.424 20.725 19.098 1.00 0.00 H new ATOM 299 N LYS A 22 22.167 18.381 18.705 1.00 0.00 N ATOM 300 CA LYS A 22 22.433 16.998 19.120 1.00 0.00 C ATOM 301 C LYS A 22 23.136 16.941 20.478 1.00 0.00 C ATOM 302 O LYS A 22 24.107 17.647 20.736 1.00 0.00 O ATOM 303 CB LYS A 22 23.280 16.275 18.057 1.00 0.00 C ATOM 304 CG LYS A 22 22.476 15.832 16.826 1.00 0.00 C ATOM 305 CD LYS A 22 21.389 14.814 17.195 1.00 0.00 C ATOM 306 CE LYS A 22 20.809 14.155 15.941 1.00 0.00 C ATOM 307 NZ LYS A 22 20.036 12.934 16.269 1.00 0.00 N ATOM 0 H LYS A 22 22.983 18.978 18.839 1.00 0.00 H new ATOM 0 HA LYS A 22 21.472 16.493 19.219 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.086 16.935 17.736 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.746 15.400 18.510 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.016 16.703 16.359 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.150 15.394 16.089 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.808 14.051 17.851 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.594 15.311 17.751 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.165 14.865 15.422 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.618 13.900 15.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.659 12.516 15.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.657 12.246 16.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.248 13.181 16.902 1.00 0.00 H new ATOM 321 N CYS A 23 22.646 16.053 21.335 1.00 0.00 N ATOM 322 CA CYS A 23 23.129 15.853 22.701 1.00 0.00 C ATOM 323 C CYS A 23 23.766 14.459 22.833 1.00 0.00 C ATOM 324 O CYS A 23 23.056 13.451 22.734 1.00 0.00 O ATOM 325 CB CYS A 23 21.941 16.053 23.647 1.00 0.00 C ATOM 326 SG CYS A 23 22.360 15.866 25.386 1.00 0.00 S ATOM 0 H CYS A 23 21.876 15.430 21.092 1.00 0.00 H new ATOM 0 HA CYS A 23 23.907 16.571 22.960 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.525 17.048 23.488 1.00 0.00 H new ATOM 0 HB3 CYS A 23 21.160 15.336 23.392 1.00 0.00 H new ATOM 0 HG CYS A 23 21.690 16.730 26.089 1.00 0.00 H new ATOM 331 N ILE A 24 25.094 14.398 22.979 1.00 0.00 N ATOM 332 CA ILE A 24 25.889 13.164 22.866 1.00 0.00 C ATOM 333 C ILE A 24 26.985 13.155 23.937 1.00 0.00 C ATOM 334 O ILE A 24 27.782 14.092 24.038 1.00 0.00 O ATOM 335 CB ILE A 24 26.510 13.034 21.449 1.00 0.00 C ATOM 336 CG1 ILE A 24 25.476 13.028 20.298 1.00 0.00 C ATOM 337 CG2 ILE A 24 27.406 11.787 21.339 1.00 0.00 C ATOM 338 CD1 ILE A 24 24.534 11.814 20.252 1.00 0.00 C ATOM 0 H ILE A 24 25.661 15.221 23.183 1.00 0.00 H new ATOM 0 HA ILE A 24 25.232 12.309 23.023 1.00 0.00 H new ATOM 0 HB ILE A 24 27.110 13.936 21.329 1.00 0.00 H new ATOM 0 HG12 ILE A 24 24.871 13.931 20.374 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.014 13.083 19.351 1.00 0.00 H new ATOM 0 HG21 ILE A 24 27.824 11.727 20.334 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.216 11.855 22.066 1.00 0.00 H new ATOM 0 HG23 ILE A 24 26.813 10.894 21.539 1.00 0.00 H new ATOM 0 HD11 ILE A 24 23.853 11.914 19.407 1.00 0.00 H new ATOM 0 HD12 ILE A 24 25.121 10.902 20.139 1.00 0.00 H new ATOM 0 HD13 ILE A 24 23.960 11.764 21.177 1.00 0.00 H new ATOM 350 N GLY A 25 27.055 12.079 24.724 1.00 0.00 N ATOM 351 CA GLY A 25 28.088 11.911 25.751 1.00 0.00 C ATOM 352 C GLY A 25 28.032 12.941 26.889 1.00 0.00 C ATOM 353 O GLY A 25 29.073 13.281 27.446 1.00 0.00 O ATOM 0 H GLY A 25 26.399 11.300 24.668 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.998 10.912 26.178 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.067 11.967 25.275 1.00 0.00 H new ATOM 357 N GLU A 26 26.845 13.464 27.226 1.00 0.00 N ATOM 358 CA GLU A 26 26.620 14.532 28.218 1.00 0.00 C ATOM 359 C GLU A 26 27.285 15.881 27.868 1.00 0.00 C ATOM 360 O GLU A 26 27.631 16.665 28.751 1.00 0.00 O ATOM 361 CB GLU A 26 26.885 14.020 29.650 1.00 0.00 C ATOM 362 CG GLU A 26 25.895 12.925 30.058 1.00 0.00 C ATOM 363 CD GLU A 26 26.254 12.333 31.420 1.00 0.00 C ATOM 364 OE1 GLU A 26 25.798 12.867 32.465 1.00 0.00 O ATOM 365 OE2 GLU A 26 26.950 11.292 31.431 1.00 0.00 O ATOM 0 H GLU A 26 25.977 13.143 26.798 1.00 0.00 H new ATOM 0 HA GLU A 26 25.561 14.788 28.178 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.902 13.632 29.714 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.816 14.852 30.351 1.00 0.00 H new ATOM 0 HG2 GLU A 26 24.887 13.338 30.093 1.00 0.00 H new ATOM 0 HG3 GLU A 26 25.891 12.136 29.306 1.00 0.00 H new ATOM 372 N GLU A 27 27.445 16.167 26.573 1.00 0.00 N ATOM 373 CA GLU A 27 27.836 17.464 26.005 1.00 0.00 C ATOM 374 C GLU A 27 26.941 17.797 24.783 1.00 0.00 C ATOM 375 O GLU A 27 26.383 16.899 24.145 1.00 0.00 O ATOM 376 CB GLU A 27 29.327 17.451 25.614 1.00 0.00 C ATOM 377 CG GLU A 27 30.336 17.194 26.755 1.00 0.00 C ATOM 378 CD GLU A 27 30.478 18.330 27.783 1.00 0.00 C ATOM 379 OE1 GLU A 27 30.552 19.514 27.366 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.601 18.074 29.006 1.00 0.00 O ATOM 0 H GLU A 27 27.297 15.462 25.851 1.00 0.00 H new ATOM 0 HA GLU A 27 27.694 18.241 26.757 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.473 16.687 24.851 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.568 18.410 25.155 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.039 16.287 27.281 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.314 17.002 26.315 1.00 0.00 H new ATOM 387 N CYS A 28 26.784 19.087 24.458 1.00 0.00 N ATOM 388 CA CYS A 28 25.891 19.572 23.392 1.00 0.00 C ATOM 389 C CYS A 28 26.669 20.072 22.159 1.00 0.00 C ATOM 390 O CYS A 28 27.648 20.814 22.307 1.00 0.00 O ATOM 391 CB CYS A 28 24.966 20.649 23.985 1.00 0.00 C ATOM 392 SG CYS A 28 24.001 21.652 22.810 1.00 0.00 S ATOM 0 H CYS A 28 27.282 19.838 24.936 1.00 0.00 H new ATOM 0 HA CYS A 28 25.284 18.745 23.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.268 20.159 24.664 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.575 21.324 24.586 1.00 0.00 H new ATOM 397 N LYS A 29 26.219 19.689 20.954 1.00 0.00 N ATOM 398 CA LYS A 29 26.785 20.041 19.639 1.00 0.00 C ATOM 399 C LYS A 29 25.682 20.402 18.636 1.00 0.00 C ATOM 400 O LYS A 29 24.562 19.906 18.755 1.00 0.00 O ATOM 401 CB LYS A 29 27.590 18.850 19.090 1.00 0.00 C ATOM 402 CG LYS A 29 28.864 18.498 19.871 1.00 0.00 C ATOM 403 CD LYS A 29 29.905 19.623 19.861 1.00 0.00 C ATOM 404 CE LYS A 29 31.225 19.087 20.422 1.00 0.00 C ATOM 405 NZ LYS A 29 32.133 20.187 20.808 1.00 0.00 N ATOM 0 H LYS A 29 25.400 19.088 20.864 1.00 0.00 H new ATOM 0 HA LYS A 29 27.432 20.908 19.771 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.942 17.974 19.071 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.865 19.065 18.057 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.598 18.266 20.902 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.307 17.597 19.446 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.050 19.993 18.846 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.556 20.464 20.460 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.025 18.457 21.289 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.710 18.457 19.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.018 19.791 21.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.343 20.773 19.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.678 20.773 21.537 1.00 0.00 H new ATOM 419 N CYS A 30 25.996 21.225 17.633 1.00 0.00 N ATOM 420 CA CYS A 30 25.001 21.742 16.684 1.00 0.00 C ATOM 421 C CYS A 30 25.204 21.289 15.225 1.00 0.00 C ATOM 422 O CYS A 30 26.332 21.063 14.774 1.00 0.00 O ATOM 423 CB CYS A 30 24.915 23.265 16.813 1.00 0.00 C ATOM 424 SG CYS A 30 24.833 23.922 18.500 1.00 0.00 S ATOM 0 H CYS A 30 26.945 21.553 17.454 1.00 0.00 H new ATOM 0 HA CYS A 30 24.044 21.298 16.959 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.783 23.700 16.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.034 23.606 16.270 1.00 0.00 H new ATOM 429 N VAL A 31 24.094 21.167 14.487 1.00 0.00 N ATOM 430 CA VAL A 31 23.981 20.567 13.138 1.00 0.00 C ATOM 431 C VAL A 31 23.054 21.366 12.196 1.00 0.00 C ATOM 432 O VAL A 31 22.206 22.123 12.673 1.00 0.00 O ATOM 433 CB VAL A 31 23.513 19.092 13.221 1.00 0.00 C ATOM 434 CG1 VAL A 31 24.701 18.169 13.506 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.415 18.833 14.262 1.00 0.00 C ATOM 0 H VAL A 31 23.194 21.502 14.829 1.00 0.00 H new ATOM 0 HA VAL A 31 24.982 20.602 12.708 1.00 0.00 H new ATOM 0 HB VAL A 31 23.077 18.875 12.246 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.355 17.137 13.561 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.435 18.263 12.706 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.160 18.449 14.454 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.147 17.776 14.253 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.780 19.107 15.252 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.537 19.432 14.021 1.00 0.00 H new ATOM 445 N PRO A 32 23.207 21.240 10.861 1.00 0.00 N ATOM 446 CA PRO A 32 22.484 22.048 9.870 1.00 0.00 C ATOM 447 C PRO A 32 21.071 21.533 9.526 1.00 0.00 C ATOM 448 O PRO A 32 20.725 20.368 9.757 1.00 0.00 O ATOM 449 CB PRO A 32 23.385 22.023 8.629 1.00 0.00 C ATOM 450 CG PRO A 32 24.016 20.634 8.697 1.00 0.00 C ATOM 451 CD PRO A 32 24.233 20.445 10.194 1.00 0.00 C ATOM 0 HA PRO A 32 22.302 23.047 10.267 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.814 22.163 7.711 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.137 22.811 8.659 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.360 19.869 8.282 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.953 20.586 8.142 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.150 19.394 10.469 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.230 20.773 10.487 1.00 0.00 H new ATOM 459 N TYR A 33 20.287 22.402 8.873 1.00 0.00 N ATOM 460 CA TYR A 33 19.011 22.075 8.212 1.00 0.00 C ATOM 461 C TYR A 33 19.218 21.224 6.949 1.00 0.00 C ATOM 462 O TYR A 33 20.074 21.582 6.103 1.00 0.00 O ATOM 463 CB TYR A 33 18.231 23.367 7.907 1.00 0.00 C ATOM 464 CG TYR A 33 17.605 24.046 9.117 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.328 23.643 9.559 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.277 25.092 9.784 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.715 24.291 10.653 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.669 25.737 10.881 1.00 0.00 C ATOM 469 CZ TYR A 33 16.385 25.342 11.314 1.00 0.00 C ATOM 470 OH TYR A 33 15.804 25.980 12.367 1.00 0.00 O ATOM 471 OXT TYR A 33 18.533 20.183 6.802 1.00 0.00 O ATOM 0 H TYR A 33 20.531 23.389 8.786 1.00 0.00 H new ATOM 0 HA TYR A 33 18.419 21.467 8.897 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.905 24.073 7.422 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.442 23.136 7.191 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.816 22.835 9.058 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.258 25.399 9.454 1.00 0.00 H new ATOM 0 HE1 TYR A 33 14.734 23.983 10.984 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.187 26.535 11.391 1.00 0.00 H new ATOM 0 HH TYR A 33 16.407 26.676 12.701 1.00 0.00 H new