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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 22.271 26.853 30.829 1.00 0.00 N ATOM 44 CA ASN A 4 23.065 28.075 30.939 1.00 0.00 C ATOM 45 C ASN A 4 23.254 28.646 29.533 1.00 0.00 C ATOM 46 O ASN A 4 24.140 28.198 28.807 1.00 0.00 O ATOM 47 CB ASN A 4 24.421 27.719 31.566 1.00 0.00 C ATOM 48 CG ASN A 4 24.356 27.448 33.054 1.00 0.00 C ATOM 49 OD1 ASN A 4 24.672 26.359 33.508 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.954 28.408 33.847 1.00 0.00 N ATOM 0 HA ASN A 4 22.570 28.817 31.566 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.823 26.839 31.064 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.120 28.536 31.385 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.903 28.250 34.853 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.692 29.314 33.459 1.00 0.00 H new ATOM 57 N LEU A 5 22.443 29.626 29.141 1.00 0.00 N ATOM 58 CA LEU A 5 22.506 30.251 27.813 1.00 0.00 C ATOM 59 C LEU A 5 23.924 30.761 27.473 1.00 0.00 C ATOM 60 O LEU A 5 24.466 30.444 26.412 1.00 0.00 O ATOM 61 CB LEU A 5 21.410 31.340 27.770 1.00 0.00 C ATOM 62 CG LEU A 5 21.199 32.126 26.460 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.231 33.229 26.232 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.137 31.222 25.226 1.00 0.00 C ATOM 0 H LEU A 5 21.715 30.016 29.739 1.00 0.00 H new ATOM 0 HA LEU A 5 22.307 29.522 27.028 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.463 30.866 28.028 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.630 32.062 28.557 1.00 0.00 H new ATOM 0 HG LEU A 5 20.227 32.602 26.593 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.018 33.738 25.292 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.184 33.946 27.051 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.228 32.791 26.190 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.987 31.832 24.335 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.071 30.668 25.134 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.308 30.521 25.329 1.00 0.00 H new ATOM 76 N ARG A 6 24.569 31.464 28.412 1.00 0.00 N ATOM 77 CA ARG A 6 25.907 32.063 28.228 1.00 0.00 C ATOM 78 C ARG A 6 27.047 31.042 28.181 1.00 0.00 C ATOM 79 O ARG A 6 28.061 31.303 27.530 1.00 0.00 O ATOM 80 CB ARG A 6 26.155 33.101 29.337 1.00 0.00 C ATOM 81 CG ARG A 6 25.310 34.379 29.197 1.00 0.00 C ATOM 82 CD ARG A 6 26.004 35.480 28.386 1.00 0.00 C ATOM 83 NE ARG A 6 26.242 35.094 26.982 1.00 0.00 N ATOM 84 CZ ARG A 6 27.228 35.509 26.210 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.211 36.258 26.605 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.255 35.169 24.964 1.00 0.00 N ATOM 0 H ARG A 6 24.175 31.638 29.336 1.00 0.00 H new ATOM 0 HA ARG A 6 25.907 32.541 27.249 1.00 0.00 H new ATOM 0 HB2 ARG A 6 25.945 32.643 30.303 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.210 33.373 29.336 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.362 34.129 28.720 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.076 34.762 30.190 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.393 36.383 28.411 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.956 35.726 28.857 1.00 0.00 H new ATOM 0 HE ARG A 6 25.578 34.441 26.567 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.258 36.568 27.576 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.937 36.537 25.945 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.515 34.581 24.580 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.016 35.488 24.365 1.00 0.00 H new ATOM 100 N ARG A 7 26.882 29.875 28.815 1.00 0.00 N ATOM 101 CA ARG A 7 27.784 28.713 28.669 1.00 0.00 C ATOM 102 C ARG A 7 27.525 27.987 27.354 1.00 0.00 C ATOM 103 O ARG A 7 28.476 27.672 26.649 1.00 0.00 O ATOM 104 CB ARG A 7 27.604 27.747 29.851 1.00 0.00 C ATOM 105 CG ARG A 7 28.414 26.438 29.769 1.00 0.00 C ATOM 106 CD ARG A 7 29.926 26.604 29.595 1.00 0.00 C ATOM 107 NE ARG A 7 30.501 27.540 30.580 1.00 0.00 N ATOM 108 CZ ARG A 7 31.330 28.531 30.309 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.900 28.662 29.151 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.619 29.442 31.185 1.00 0.00 N ATOM 0 H ARG A 7 26.107 29.703 29.456 1.00 0.00 H new ATOM 0 HA ARG A 7 28.811 29.078 28.663 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.880 28.268 30.768 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.547 27.495 29.934 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.232 25.862 30.676 1.00 0.00 H new ATOM 0 HG3 ARG A 7 28.033 25.848 28.935 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.410 25.632 29.694 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.137 26.964 28.588 1.00 0.00 H new ATOM 0 HE ARG A 7 30.235 27.410 31.556 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.713 27.985 28.411 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.535 29.442 28.980 1.00 0.00 H new ATOM 0 HH21 ARG A 7 31.202 29.406 32.115 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.264 30.195 30.944 1.00 0.00 H new ATOM 124 N CYS A 8 26.257 27.758 27.020 1.00 0.00 N ATOM 125 CA CYS A 8 25.833 27.074 25.797 1.00 0.00 C ATOM 126 C CYS A 8 26.417 27.734 24.534 1.00 0.00 C ATOM 127 O CYS A 8 27.024 27.062 23.702 1.00 0.00 O ATOM 128 CB CYS A 8 24.298 27.043 25.775 1.00 0.00 C ATOM 129 SG CYS A 8 23.562 26.305 24.296 1.00 0.00 S ATOM 0 H CYS A 8 25.475 28.050 27.606 1.00 0.00 H new ATOM 0 HA CYS A 8 26.218 26.054 25.796 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.949 26.492 26.648 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.929 28.064 25.874 1.00 0.00 H new ATOM 134 N GLU A 9 26.337 29.065 24.428 1.00 0.00 N ATOM 135 CA GLU A 9 26.996 29.810 23.349 1.00 0.00 C ATOM 136 C GLU A 9 28.524 29.595 23.342 1.00 0.00 C ATOM 137 O GLU A 9 29.077 29.226 22.306 1.00 0.00 O ATOM 138 CB GLU A 9 26.693 31.317 23.493 1.00 0.00 C ATOM 139 CG GLU A 9 25.253 31.692 23.122 1.00 0.00 C ATOM 140 CD GLU A 9 24.990 33.194 23.320 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.047 33.700 24.460 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.805 33.924 22.311 1.00 0.00 O1- ATOM 0 H GLU A 9 25.818 29.652 25.081 1.00 0.00 H new ATOM 0 HA GLU A 9 26.601 29.433 22.406 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.885 31.621 24.522 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.380 31.879 22.861 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.062 31.423 22.083 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.558 31.117 23.733 1.00 0.00 H new ATOM 149 N LEU A 10 29.215 29.791 24.474 1.00 0.00 N ATOM 150 CA LEU A 10 30.688 29.754 24.573 1.00 0.00 C ATOM 151 C LEU A 10 31.289 28.344 24.429 1.00 0.00 C ATOM 152 O LEU A 10 32.393 28.196 23.898 1.00 0.00 O ATOM 153 CB LEU A 10 31.132 30.418 25.895 1.00 0.00 C ATOM 154 CG LEU A 10 31.433 31.929 25.808 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.728 32.195 25.036 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.314 32.748 25.156 1.00 0.00 C ATOM 0 H LEU A 10 28.760 29.984 25.366 1.00 0.00 H new ATOM 0 HA LEU A 10 31.078 30.316 23.725 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.352 30.262 26.640 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.024 29.907 26.257 1.00 0.00 H new ATOM 0 HG LEU A 10 31.527 32.251 26.845 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.912 33.269 24.993 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.560 31.705 25.541 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.636 31.801 24.024 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.600 33.800 25.131 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.149 32.393 24.139 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.396 32.635 25.733 1.00 0.00 H new ATOM 168 N SER A 11 30.563 27.303 24.834 1.00 0.00 N ATOM 169 CA SER A 11 30.935 25.906 24.591 1.00 0.00 C ATOM 170 C SER A 11 30.849 25.567 23.097 1.00 0.00 C ATOM 171 O SER A 11 31.762 24.958 22.534 1.00 0.00 O ATOM 172 CB SER A 11 30.036 24.992 25.433 1.00 0.00 C ATOM 173 OG SER A 11 30.531 23.670 25.433 1.00 0.00 O ATOM 0 H SER A 11 29.688 27.405 25.347 1.00 0.00 H new ATOM 0 HA SER A 11 31.971 25.749 24.890 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.984 25.366 26.455 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.021 25.006 25.036 1.00 0.00 H new ATOM 0 HG SER A 11 29.946 23.102 25.976 1.00 0.00 H new ATOM 179 N CYS A 12 29.815 26.060 22.406 1.00 0.00 N ATOM 180 CA CYS A 12 29.662 25.907 20.958 1.00 0.00 C ATOM 181 C CYS A 12 30.589 26.844 20.165 1.00 0.00 C ATOM 182 O CYS A 12 30.979 26.524 19.041 1.00 0.00 O ATOM 183 CB CYS A 12 28.201 26.156 20.590 1.00 0.00 C ATOM 184 SG CYS A 12 27.044 24.887 21.168 1.00 0.00 S ATOM 0 H CYS A 12 29.054 26.581 22.842 1.00 0.00 H new ATOM 0 HA CYS A 12 29.951 24.891 20.689 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.897 27.119 21.000 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.122 26.232 19.506 1.00 0.00 H new ATOM 189 N ARG A 13 31.030 27.959 20.765 1.00 0.00 N ATOM 190 CA ARG A 13 32.054 28.865 20.209 1.00 0.00 C ATOM 191 C ARG A 13 33.425 28.194 20.026 1.00 0.00 C ATOM 192 O ARG A 13 34.219 28.640 19.203 1.00 0.00 O ATOM 193 CB ARG A 13 32.182 30.113 21.105 1.00 0.00 C ATOM 194 CG ARG A 13 32.557 31.374 20.314 1.00 0.00 C ATOM 195 CD ARG A 13 31.308 32.126 19.820 1.00 0.00 C ATOM 196 NE ARG A 13 30.693 32.929 20.899 1.00 0.00 N ATOM 197 CZ ARG A 13 29.469 33.428 20.931 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.502 32.998 20.173 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.213 34.382 21.770 1.00 0.00 N ATOM 0 H ARG A 13 30.678 28.266 21.672 1.00 0.00 H new ATOM 0 HA ARG A 13 31.720 29.151 19.212 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.238 30.281 21.623 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.937 29.931 21.869 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.155 32.034 20.943 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.177 31.098 19.461 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.580 32.778 18.990 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.580 31.411 19.438 1.00 0.00 H new ATOM 0 HE ARG A 13 31.280 33.120 21.711 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.671 32.239 19.513 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.576 33.420 20.239 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.948 34.731 22.386 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.277 34.784 21.815 1.00 0.00 H new ATOM 213 N SER A 14 33.693 27.095 20.735 1.00 0.00 N ATOM 214 CA SER A 14 34.883 26.266 20.486 1.00 0.00 C ATOM 215 C SER A 14 34.812 25.552 19.126 1.00 0.00 C ATOM 216 O SER A 14 35.789 25.539 18.372 1.00 0.00 O ATOM 217 CB SER A 14 35.119 25.253 21.608 1.00 0.00 C ATOM 218 OG SER A 14 36.376 24.641 21.387 1.00 0.00 O ATOM 0 H SER A 14 33.100 26.754 21.492 1.00 0.00 H new ATOM 0 HA SER A 14 35.732 26.949 20.464 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.102 25.749 22.579 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.327 24.504 21.618 1.00 0.00 H new ATOM 0 HG SER A 14 36.551 23.987 22.096 1.00 0.00 H new ATOM 224 N LEU A 15 33.643 25.001 18.775 1.00 0.00 N ATOM 225 CA LEU A 15 33.393 24.359 17.474 1.00 0.00 C ATOM 226 C LEU A 15 33.085 25.370 16.354 1.00 0.00 C ATOM 227 O LEU A 15 33.281 25.062 15.179 1.00 0.00 O ATOM 228 CB LEU A 15 32.255 23.326 17.613 1.00 0.00 C ATOM 229 CG LEU A 15 32.443 22.265 18.717 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.312 21.243 18.628 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.770 21.511 18.609 1.00 0.00 C ATOM 0 H LEU A 15 32.832 24.987 19.394 1.00 0.00 H new ATOM 0 HA LEU A 15 34.312 23.852 17.179 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.325 23.861 17.804 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.137 22.813 16.659 1.00 0.00 H new ATOM 0 HG LEU A 15 32.438 22.799 19.667 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.440 20.490 19.406 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.355 21.747 18.764 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.333 20.761 17.650 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.840 20.780 19.414 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.820 20.998 17.648 1.00 0.00 H new ATOM 0 HD23 LEU A 15 34.597 22.217 18.687 1.00 0.00 H new ATOM 243 N GLY A 16 32.632 26.577 16.717 1.00 0.00 N ATOM 244 CA GLY A 16 32.389 27.709 15.819 1.00 0.00 C ATOM 245 C GLY A 16 30.944 27.847 15.317 1.00 0.00 C ATOM 246 O GLY A 16 30.749 28.226 14.159 1.00 0.00 O ATOM 0 H GLY A 16 32.416 26.799 17.689 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.667 28.628 16.335 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.049 27.616 14.957 1.00 0.00 H new ATOM 250 N LEU A 17 29.941 27.534 16.150 1.00 0.00 N ATOM 251 CA LEU A 17 28.502 27.662 15.835 1.00 0.00 C ATOM 252 C LEU A 17 27.718 28.379 16.955 1.00 0.00 C ATOM 253 O LEU A 17 28.082 28.289 18.129 1.00 0.00 O ATOM 254 CB LEU A 17 27.847 26.316 15.430 1.00 0.00 C ATOM 255 CG LEU A 17 28.429 24.997 15.978 1.00 0.00 C ATOM 256 CD1 LEU A 17 27.362 23.900 15.903 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.612 24.468 15.158 1.00 0.00 C ATOM 0 H LEU A 17 30.108 27.174 17.090 1.00 0.00 H new ATOM 0 HA LEU A 17 28.446 28.300 14.953 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.799 26.360 15.727 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.868 26.256 14.342 1.00 0.00 H new ATOM 0 HG LEU A 17 28.756 25.220 16.994 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.772 22.967 16.290 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.498 24.192 16.499 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.057 23.760 14.866 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.973 23.538 15.598 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.291 24.283 14.133 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.414 25.206 15.159 1.00 0.00 H new ATOM 269 N LEU A 18 26.649 29.097 16.590 1.00 0.00 N ATOM 270 CA LEU A 18 25.818 29.947 17.462 1.00 0.00 C ATOM 271 C LEU A 18 24.929 29.126 18.392 1.00 0.00 C ATOM 272 O LEU A 18 24.090 28.367 17.909 1.00 0.00 O ATOM 273 CB LEU A 18 24.884 30.810 16.596 1.00 0.00 C ATOM 274 CG LEU A 18 25.601 31.900 15.805 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.687 32.454 14.715 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.025 33.067 16.696 1.00 0.00 C ATOM 0 H LEU A 18 26.319 29.103 15.625 1.00 0.00 H new ATOM 0 HA LEU A 18 26.502 30.552 18.057 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.350 30.163 15.901 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.136 31.274 17.239 1.00 0.00 H new ATOM 0 HG LEU A 18 26.488 31.438 15.371 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.213 33.231 14.159 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.403 31.651 14.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.792 32.877 15.171 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.532 33.820 16.093 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.144 33.508 17.162 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.702 32.706 17.470 1.00 0.00 H new ATOM 288 N GLY A 19 25.044 29.309 19.708 1.00 0.00 N ATOM 289 CA GLY A 19 24.225 28.572 20.680 1.00 0.00 C ATOM 290 C GLY A 19 22.959 29.285 21.162 1.00 0.00 C ATOM 291 O GLY A 19 22.877 30.510 21.219 1.00 0.00 O ATOM 0 H GLY A 19 25.700 29.965 20.131 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.936 27.620 20.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.843 28.343 21.548 1.00 0.00 H new ATOM 295 N ALA A 20 21.963 28.473 21.498 1.00 0.00 N ATOM 296 CA ALA A 20 20.720 28.822 22.177 1.00 0.00 C ATOM 297 C ALA A 20 20.197 27.605 22.972 1.00 0.00 C ATOM 298 O ALA A 20 20.519 26.455 22.672 1.00 0.00 O ATOM 299 CB ALA A 20 19.687 29.305 21.149 1.00 0.00 C ATOM 0 H ALA A 20 22.007 27.476 21.286 1.00 0.00 H new ATOM 0 HA ALA A 20 20.901 29.633 22.883 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.760 29.565 21.660 1.00 0.00 H new ATOM 0 HB2 ALA A 20 20.073 30.182 20.629 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.494 28.512 20.427 1.00 0.00 H new ATOM 305 N CYS A 21 19.375 27.852 23.986 1.00 0.00 N ATOM 306 CA CYS A 21 18.718 26.807 24.780 1.00 0.00 C ATOM 307 C CYS A 21 17.208 26.723 24.486 1.00 0.00 C ATOM 308 O CYS A 21 16.500 27.735 24.497 1.00 0.00 O ATOM 309 CB CYS A 21 19.023 27.024 26.269 1.00 0.00 C ATOM 310 SG CYS A 21 18.081 25.948 27.380 1.00 0.00 S ATOM 0 H CYS A 21 19.139 28.797 24.288 1.00 0.00 H new ATOM 0 HA CYS A 21 19.123 25.837 24.491 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.087 26.861 26.439 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.815 28.063 26.524 1.00 0.00 H new ATOM 0 HG CYS A 21 18.408 26.203 28.612 1.00 0.00 H new ATOM 315 N ILE A 22 16.704 25.510 24.258 1.00 0.00 N ATOM 316 CA ILE A 22 15.281 25.211 24.065 1.00 0.00 C ATOM 317 C ILE A 22 14.717 24.657 25.379 1.00 0.00 C ATOM 318 O ILE A 22 14.829 23.458 25.661 1.00 0.00 O ATOM 319 CB ILE A 22 15.083 24.258 22.862 1.00 0.00 C ATOM 320 CG1 ILE A 22 15.841 24.700 21.585 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.582 24.090 22.564 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.594 26.145 21.128 1.00 0.00 C ATOM 0 H ILE A 22 17.293 24.679 24.200 1.00 0.00 H new ATOM 0 HA ILE A 22 14.726 26.116 23.818 1.00 0.00 H new ATOM 0 HB ILE A 22 15.516 23.301 23.153 1.00 0.00 H new ATOM 0 HG12 ILE A 22 16.910 24.571 21.757 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.565 24.029 20.771 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.452 23.418 21.716 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.082 23.672 23.438 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.147 25.061 22.327 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.174 26.346 20.227 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.534 26.283 20.916 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.899 26.833 21.916 1.00 0.00 H new ATOM 334 N GLY A 23 14.169 25.546 26.214 1.00 0.00 N ATOM 335 CA GLY A 23 13.674 25.234 27.555 1.00 0.00 C ATOM 336 C GLY A 23 14.803 24.906 28.538 1.00 0.00 C ATOM 337 O GLY A 23 15.252 25.768 29.296 1.00 0.00 O ATOM 0 H GLY A 23 14.055 26.529 25.967 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.102 26.081 27.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.990 24.388 27.498 1.00 0.00 H new ATOM 341 N GLU A 24 15.286 23.665 28.489 1.00 0.00 N ATOM 342 CA GLU A 24 16.421 23.155 29.275 1.00 0.00 C ATOM 343 C GLU A 24 17.499 22.446 28.432 1.00 0.00 C ATOM 344 O GLU A 24 18.491 21.974 28.985 1.00 0.00 O ATOM 345 CB GLU A 24 15.904 22.248 30.404 1.00 0.00 C ATOM 346 CG GLU A 24 15.419 20.870 29.924 1.00 0.00 C ATOM 347 CD GLU A 24 14.744 20.077 31.051 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.715 20.536 31.608 1.00 0.00 O ATOM 349 OE2 GLU A 24 15.204 18.961 31.388 1.00 0.00 O1- ATOM 0 H GLU A 24 14.884 22.955 27.877 1.00 0.00 H new ATOM 0 HA GLU A 24 16.924 24.022 29.703 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.699 22.108 31.137 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.084 22.753 30.916 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.717 20.999 29.100 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.265 20.302 29.537 1.00 0.00 H new ATOM 356 N GLU A 25 17.329 22.345 27.109 1.00 0.00 N ATOM 357 CA GLU A 25 18.278 21.666 26.214 1.00 0.00 C ATOM 358 C GLU A 25 19.118 22.671 25.412 1.00 0.00 C ATOM 359 O GLU A 25 18.581 23.427 24.603 1.00 0.00 O ATOM 360 CB GLU A 25 17.536 20.714 25.256 1.00 0.00 C ATOM 361 CG GLU A 25 16.561 19.726 25.915 1.00 0.00 C ATOM 362 CD GLU A 25 17.162 18.801 26.981 1.00 0.00 C ATOM 363 OE1 GLU A 25 16.359 18.178 27.715 1.00 0.00 O ATOM 364 OE2 GLU A 25 18.403 18.628 27.080 1.00 0.00 O1- ATOM 0 H GLU A 25 16.522 22.735 26.623 1.00 0.00 H new ATOM 0 HA GLU A 25 18.955 21.084 26.839 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.982 21.315 24.534 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.277 20.144 24.695 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.751 20.295 26.371 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.117 19.108 25.134 1.00 0.00 H new ATOM 371 N CYS A 26 20.441 22.685 25.601 1.00 0.00 N ATOM 372 CA CYS A 26 21.346 23.482 24.765 1.00 0.00 C ATOM 373 C CYS A 26 21.527 22.865 23.364 1.00 0.00 C ATOM 374 O CYS A 26 21.824 21.671 23.232 1.00 0.00 O ATOM 375 CB CYS A 26 22.688 23.642 25.489 1.00 0.00 C ATOM 376 SG CYS A 26 24.032 24.337 24.484 1.00 0.00 S ATOM 0 H CYS A 26 20.912 22.150 26.330 1.00 0.00 H new ATOM 0 HA CYS A 26 20.905 24.466 24.609 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.539 24.281 26.359 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.001 22.666 25.860 1.00 0.00 H new ATOM 381 N LYS A 27 21.450 23.708 22.328 1.00 0.00 N ATOM 382 CA LYS A 27 21.707 23.407 20.908 1.00 0.00 C ATOM 383 C LYS A 27 22.509 24.547 20.266 1.00 0.00 C ATOM 384 O LYS A 27 22.411 25.697 20.697 1.00 0.00 O ATOM 385 CB LYS A 27 20.362 23.223 20.174 1.00 0.00 C ATOM 386 CG LYS A 27 19.624 21.932 20.542 1.00 0.00 C ATOM 387 CD LYS A 27 18.226 21.939 19.913 1.00 0.00 C ATOM 388 CE LYS A 27 17.713 20.506 19.815 1.00 0.00 C ATOM 389 NZ LYS A 27 16.293 20.458 19.399 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.189 24.685 22.464 1.00 0.00 H new ATOM 0 HA LYS A 27 22.288 22.488 20.831 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.718 24.074 20.397 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.542 23.233 19.099 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.187 21.067 20.191 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.545 21.843 21.625 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.546 22.541 20.516 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.262 22.394 18.923 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.320 19.951 19.100 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.826 20.013 20.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.981 19.468 19.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.710 20.966 20.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.189 20.906 18.466 1.00 0.00 H new ATOM 403 N CYS A 28 23.259 24.276 19.201 1.00 0.00 N ATOM 404 CA CYS A 28 23.907 25.320 18.394 1.00 0.00 C ATOM 405 C CYS A 28 23.751 25.073 16.883 1.00 0.00 C ATOM 406 O CYS A 28 23.548 23.937 16.451 1.00 0.00 O ATOM 407 CB CYS A 28 25.363 25.568 18.828 1.00 0.00 C ATOM 408 SG CYS A 28 26.322 24.149 19.420 1.00 0.00 S ATOM 0 H CYS A 28 23.438 23.328 18.869 1.00 0.00 H new ATOM 0 HA CYS A 28 23.377 26.252 18.592 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.895 26.002 17.982 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.354 26.319 19.618 1.00 0.00 H new ATOM 413 N VAL A 29 23.842 26.138 16.075 1.00 0.00 N ATOM 414 CA VAL A 29 23.591 26.134 14.619 1.00 0.00 C ATOM 415 C VAL A 29 24.603 27.008 13.853 1.00 0.00 C ATOM 416 O VAL A 29 25.172 27.930 14.445 1.00 0.00 O ATOM 417 CB VAL A 29 22.148 26.581 14.282 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.093 25.707 14.968 1.00 0.00 C ATOM 419 CG2 VAL A 29 21.872 28.049 14.630 1.00 0.00 C ATOM 0 H VAL A 29 24.101 27.060 16.425 1.00 0.00 H new ATOM 0 HA VAL A 29 23.718 25.102 14.294 1.00 0.00 H new ATOM 0 HB VAL A 29 22.071 26.462 13.201 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.097 26.061 14.700 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.210 24.673 14.643 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.220 25.764 16.049 1.00 0.00 H new ATOM 0 HG21 VAL A 29 20.843 28.298 14.369 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.023 28.204 15.698 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.553 28.690 14.070 1.00 0.00 H new ATOM 429 N PRO A 30 24.840 26.771 12.548 1.00 0.00 N ATOM 430 CA PRO A 30 25.748 27.594 11.746 1.00 0.00 C ATOM 431 C PRO A 30 25.336 29.070 11.635 1.00 0.00 C ATOM 432 O PRO A 30 24.146 29.411 11.669 1.00 0.00 O ATOM 433 CB PRO A 30 25.807 26.924 10.368 1.00 0.00 C ATOM 434 CG PRO A 30 25.535 25.462 10.705 1.00 0.00 C ATOM 435 CD PRO A 30 24.465 25.587 11.788 1.00 0.00 C ATOM 0 HA PRO A 30 26.723 27.638 12.232 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.060 27.330 9.686 1.00 0.00 H new ATOM 0 HB3 PRO A 30 26.779 27.058 9.892 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.179 24.902 9.840 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.428 24.953 11.068 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.472 25.695 11.352 1.00 0.00 H new ATOM 0 HD3 PRO A 30 24.440 24.701 12.423 1.00 0.00 H new ATOM 443 N TYR A 31 26.333 29.941 11.454 1.00 0.00 N ATOM 444 CA TYR A 31 26.183 31.389 11.237 1.00 0.00 C ATOM 445 C TYR A 31 25.489 31.715 9.908 1.00 0.00 C ATOM 446 O TYR A 31 25.860 31.170 8.845 1.00 0.00 O ATOM 447 CB TYR A 31 27.561 32.072 11.339 1.00 0.00 C ATOM 448 CG TYR A 31 28.135 32.200 12.746 1.00 0.00 C ATOM 449 CD1 TYR A 31 28.671 31.082 13.417 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.175 33.460 13.377 1.00 0.00 C ATOM 451 CE1 TYR A 31 29.233 31.220 14.702 1.00 0.00 C ATOM 452 CE2 TYR A 31 28.750 33.606 14.658 1.00 0.00 C ATOM 453 CZ TYR A 31 29.271 32.480 15.329 1.00 0.00 C ATOM 454 OH TYR A 31 29.802 32.589 16.577 1.00 0.00 O ATOM 455 OXT TYR A 31 24.535 32.528 9.915 1.00 0.00 O1- ATOM 0 H TYR A 31 27.310 29.647 11.454 1.00 0.00 H new ATOM 0 HA TYR A 31 25.532 31.782 12.018 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.269 31.513 10.728 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.484 33.069 10.906 1.00 0.00 H new ATOM 0 HD1 TYR A 31 28.651 30.112 12.943 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.762 34.322 12.875 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.636 30.355 15.208 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.791 34.579 15.124 1.00 0.00 H new ATOM 0 HH TYR A 31 29.756 33.523 16.872 1.00 0.00 H new