USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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= -0.0222 X(o=-0.022,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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.607 28.966 17.620 1.00 0.00 N ATOM 34 CA CYS A 3 19.312 28.113 18.580 1.00 0.00 C ATOM 35 C CYS A 3 19.479 28.814 19.946 1.00 0.00 C ATOM 36 O CYS A 3 19.851 29.987 20.020 1.00 0.00 O ATOM 37 CB CYS A 3 20.663 27.695 17.982 1.00 0.00 C ATOM 38 SG CYS A 3 21.680 29.090 17.446 1.00 0.00 S ATOM 0 HA CYS A 3 18.718 27.218 18.768 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.215 27.117 18.723 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.486 27.037 17.131 1.00 0.00 H new ATOM 43 N ASN A 4 19.229 28.076 21.031 1.00 0.00 N ATOM 44 CA ASN A 4 19.260 28.553 22.421 1.00 0.00 C ATOM 45 C ASN A 4 20.696 28.487 22.991 1.00 0.00 C ATOM 46 O ASN A 4 20.995 27.726 23.919 1.00 0.00 O ATOM 47 CB ASN A 4 18.213 27.773 23.250 1.00 0.00 C ATOM 48 CG ASN A 4 16.790 27.893 22.724 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.974 28.676 23.196 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.424 27.109 21.737 1.00 0.00 N ATOM 0 H ASN A 4 18.989 27.087 20.964 1.00 0.00 H new ATOM 0 HA ASN A 4 18.982 29.606 22.471 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.493 26.720 23.271 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.240 28.131 24.279 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.472 27.157 21.374 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.091 26.452 21.333 1.00 0.00 H new ATOM 57 N LEU A 5 21.613 29.228 22.362 1.00 0.00 N ATOM 58 CA LEU A 5 23.063 29.165 22.575 1.00 0.00 C ATOM 59 C LEU A 5 23.500 29.499 24.009 1.00 0.00 C ATOM 60 O LEU A 5 24.309 28.770 24.581 1.00 0.00 O ATOM 61 CB LEU A 5 23.720 30.081 21.521 1.00 0.00 C ATOM 62 CG LEU A 5 25.260 30.170 21.470 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.881 31.060 22.547 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.932 28.796 21.486 1.00 0.00 C ATOM 0 H LEU A 5 21.354 29.920 21.659 1.00 0.00 H new ATOM 0 HA LEU A 5 23.398 28.136 22.448 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.376 29.755 20.540 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.336 31.089 21.675 1.00 0.00 H new ATOM 0 HG LEU A 5 25.455 30.649 20.511 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.965 31.064 22.435 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.502 32.077 22.442 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.619 30.675 23.533 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.014 28.920 21.448 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.659 28.268 22.399 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.603 28.220 20.621 1.00 0.00 H new ATOM 76 N ARG A 6 22.982 30.568 24.621 1.00 0.00 N ATOM 77 CA ARG A 6 23.456 31.028 25.945 1.00 0.00 C ATOM 78 C ARG A 6 23.131 30.032 27.070 1.00 0.00 C ATOM 79 O ARG A 6 24.012 29.731 27.882 1.00 0.00 O ATOM 80 CB ARG A 6 22.922 32.435 26.233 1.00 0.00 C ATOM 81 CG ARG A 6 23.464 33.461 25.218 1.00 0.00 C ATOM 82 CD ARG A 6 22.986 34.884 25.510 1.00 0.00 C ATOM 83 NE ARG A 6 21.518 35.001 25.417 1.00 0.00 N ATOM 84 CZ ARG A 6 20.818 36.113 25.284 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.369 37.291 25.311 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.532 36.056 25.126 1.00 0.00 N ATOM 0 H ARG A 6 22.233 31.137 24.226 1.00 0.00 H new ATOM 0 HA ARG A 6 24.544 31.078 25.914 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.833 32.427 26.198 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.206 32.734 27.242 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.554 33.438 25.230 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.150 33.175 24.214 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.311 35.179 26.508 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.451 35.575 24.806 1.00 0.00 H new ATOM 0 HE ARG A 6 20.988 34.131 25.460 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.377 37.380 25.439 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.793 38.126 25.205 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.060 35.152 25.104 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.992 36.915 25.023 1.00 0.00 H new ATOM 100 N ARG A 7 21.928 29.440 27.066 1.00 0.00 N ATOM 101 CA ARG A 7 21.544 28.314 27.950 1.00 0.00 C ATOM 102 C ARG A 7 22.320 27.023 27.641 1.00 0.00 C ATOM 103 O ARG A 7 22.638 26.267 28.561 1.00 0.00 O ATOM 104 CB ARG A 7 20.028 28.063 27.841 1.00 0.00 C ATOM 105 CG ARG A 7 19.167 29.117 28.561 1.00 0.00 C ATOM 106 CD ARG A 7 17.685 28.735 28.436 1.00 0.00 C ATOM 107 NE ARG A 7 16.792 29.642 29.187 1.00 0.00 N ATOM 108 CZ ARG A 7 15.506 29.443 29.431 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.865 28.382 29.042 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.822 30.327 30.088 1.00 0.00 N ATOM 0 H ARG A 7 21.177 29.730 26.440 1.00 0.00 H new ATOM 0 HA ARG A 7 21.803 28.599 28.970 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.749 28.038 26.788 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.802 27.080 28.254 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.451 29.179 29.612 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.338 30.102 28.126 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.401 28.742 27.384 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.546 27.716 28.797 1.00 0.00 H new ATOM 0 HE ARG A 7 17.205 30.501 29.551 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.354 27.653 28.522 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.873 28.278 29.256 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.274 31.179 30.419 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.831 30.170 30.274 1.00 0.00 H new ATOM 124 N CYS A 8 22.684 26.805 26.377 1.00 0.00 N ATOM 125 CA CYS A 8 23.505 25.676 25.924 1.00 0.00 C ATOM 126 C CYS A 8 24.962 25.780 26.413 1.00 0.00 C ATOM 127 O CYS A 8 25.474 24.818 26.978 1.00 0.00 O ATOM 128 CB CYS A 8 23.395 25.597 24.397 1.00 0.00 C ATOM 129 SG CYS A 8 24.506 24.469 23.523 1.00 0.00 S ATOM 0 H CYS A 8 22.409 27.426 25.616 1.00 0.00 H new ATOM 0 HA CYS A 8 23.133 24.749 26.361 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.371 25.315 24.150 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.555 26.599 23.998 1.00 0.00 H new ATOM 134 N GLU A 9 25.616 26.947 26.317 1.00 0.00 N ATOM 135 CA GLU A 9 26.961 27.174 26.883 1.00 0.00 C ATOM 136 C GLU A 9 27.016 26.840 28.388 1.00 0.00 C ATOM 137 O GLU A 9 27.945 26.171 28.844 1.00 0.00 O ATOM 138 CB GLU A 9 27.409 28.635 26.649 1.00 0.00 C ATOM 139 CG GLU A 9 27.939 28.916 25.231 1.00 0.00 C ATOM 140 CD GLU A 9 28.713 30.249 25.104 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.653 31.132 26.001 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.394 30.468 24.074 1.00 0.00 O1- ATOM 0 H GLU A 9 25.229 27.764 25.844 1.00 0.00 H new ATOM 0 HA GLU A 9 27.646 26.501 26.367 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.566 29.297 26.847 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.187 28.884 27.371 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.593 28.098 24.929 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.100 28.927 24.536 1.00 0.00 H new ATOM 149 N LEU A 10 25.986 27.225 29.152 1.00 0.00 N ATOM 150 CA LEU A 10 25.806 26.952 30.562 1.00 0.00 C ATOM 151 C LEU A 10 25.558 25.450 30.852 1.00 0.00 C ATOM 152 O LEU A 10 25.989 24.949 31.891 1.00 0.00 O ATOM 153 CB LEU A 10 24.654 27.904 30.953 1.00 0.00 C ATOM 154 CG LEU A 10 23.933 27.563 32.247 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.858 27.733 33.448 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.707 28.457 32.439 1.00 0.00 C ATOM 0 H LEU A 10 25.214 27.769 28.767 1.00 0.00 H new ATOM 0 HA LEU A 10 26.693 27.138 31.168 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.054 28.915 31.036 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.924 27.915 30.143 1.00 0.00 H new ATOM 0 HG LEU A 10 23.617 26.522 32.177 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.318 27.483 34.361 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.718 27.071 33.342 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.200 28.767 33.500 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.208 28.194 33.372 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.020 29.500 32.476 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.019 28.314 31.606 1.00 0.00 H new ATOM 168 N SER A 11 24.930 24.711 29.930 1.00 0.00 N ATOM 169 CA SER A 11 24.829 23.245 30.004 1.00 0.00 C ATOM 170 C SER A 11 26.186 22.573 29.757 1.00 0.00 C ATOM 171 O SER A 11 26.629 21.753 30.562 1.00 0.00 O ATOM 172 CB SER A 11 23.777 22.734 29.008 1.00 0.00 C ATOM 173 OG SER A 11 23.667 21.323 29.052 1.00 0.00 O ATOM 0 H SER A 11 24.476 25.112 29.109 1.00 0.00 H new ATOM 0 HA SER A 11 24.514 22.980 31.013 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.810 23.183 29.235 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.046 23.048 27.999 1.00 0.00 H new ATOM 0 HG SER A 11 22.989 21.028 28.409 1.00 0.00 H new ATOM 179 N CYS A 12 26.907 22.967 28.701 1.00 0.00 N ATOM 180 CA CYS A 12 28.193 22.368 28.323 1.00 0.00 C ATOM 181 C CYS A 12 29.287 22.617 29.378 1.00 0.00 C ATOM 182 O CYS A 12 30.131 21.749 29.627 1.00 0.00 O ATOM 183 CB CYS A 12 28.602 22.899 26.944 1.00 0.00 C ATOM 184 SG CYS A 12 27.368 22.641 25.643 1.00 0.00 S ATOM 0 H CYS A 12 26.611 23.719 28.078 1.00 0.00 H new ATOM 0 HA CYS A 12 28.073 21.286 28.272 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.807 23.966 27.026 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.533 22.417 26.645 1.00 0.00 H new ATOM 189 N ARG A 13 29.203 23.751 30.088 1.00 0.00 N ATOM 190 CA ARG A 13 30.011 24.082 31.276 1.00 0.00 C ATOM 191 C ARG A 13 29.984 22.978 32.340 1.00 0.00 C ATOM 192 O ARG A 13 31.005 22.731 32.977 1.00 0.00 O ATOM 193 CB ARG A 13 29.479 25.407 31.842 1.00 0.00 C ATOM 194 CG ARG A 13 30.378 26.052 32.908 1.00 0.00 C ATOM 195 CD ARG A 13 29.726 27.320 33.481 1.00 0.00 C ATOM 196 NE ARG A 13 29.463 28.331 32.438 1.00 0.00 N ATOM 197 CZ ARG A 13 28.675 29.381 32.534 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.969 29.661 33.588 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.555 30.204 31.538 1.00 0.00 N ATOM 0 H ARG A 13 28.546 24.492 29.843 1.00 0.00 H new ATOM 0 HA ARG A 13 31.056 24.176 30.982 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.348 26.112 31.021 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.493 25.233 32.273 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.565 25.339 33.711 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.345 26.301 32.472 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.790 27.055 33.972 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.376 27.748 34.244 1.00 0.00 H new ATOM 0 HE ARG A 13 29.943 28.202 31.547 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.007 29.050 34.404 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.377 30.491 33.599 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.073 30.039 30.675 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.943 31.016 31.618 1.00 0.00 H new ATOM 213 N SER A 14 28.870 22.252 32.477 1.00 0.00 N ATOM 214 CA SER A 14 28.735 21.116 33.407 1.00 0.00 C ATOM 215 C SER A 14 29.674 19.950 33.069 1.00 0.00 C ATOM 216 O SER A 14 30.209 19.296 33.967 1.00 0.00 O ATOM 217 CB SER A 14 27.280 20.638 33.405 1.00 0.00 C ATOM 218 OG SER A 14 27.056 19.707 34.443 1.00 0.00 O ATOM 0 H SER A 14 28.023 22.436 31.940 1.00 0.00 H new ATOM 0 HA SER A 14 29.022 21.466 34.398 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.612 21.491 33.525 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.044 20.181 32.444 1.00 0.00 H new ATOM 0 HG SER A 14 26.120 19.416 34.425 1.00 0.00 H new ATOM 224 N LEU A 15 29.937 19.722 31.776 1.00 0.00 N ATOM 225 CA LEU A 15 30.915 18.741 31.286 1.00 0.00 C ATOM 226 C LEU A 15 32.364 19.259 31.378 1.00 0.00 C ATOM 227 O LEU A 15 33.308 18.465 31.359 1.00 0.00 O ATOM 228 CB LEU A 15 30.616 18.385 29.815 1.00 0.00 C ATOM 229 CG LEU A 15 29.154 18.166 29.397 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.079 17.832 27.908 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.495 17.034 30.185 1.00 0.00 C ATOM 0 H LEU A 15 29.466 20.225 31.024 1.00 0.00 H new ATOM 0 HA LEU A 15 30.823 17.862 31.924 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.023 19.181 29.192 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.169 17.477 29.574 1.00 0.00 H new ATOM 0 HG LEU A 15 28.619 19.092 29.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.039 17.679 27.621 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.497 18.655 27.329 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.648 16.923 27.710 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.463 16.915 29.856 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.040 16.106 30.013 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.512 17.273 31.248 1.00 0.00 H new ATOM 243 N GLY A 16 32.546 20.583 31.438 1.00 0.00 N ATOM 244 CA GLY A 16 33.840 21.268 31.337 1.00 0.00 C ATOM 245 C GLY A 16 34.266 21.608 29.901 1.00 0.00 C ATOM 246 O GLY A 16 35.461 21.587 29.601 1.00 0.00 O ATOM 0 H GLY A 16 31.768 21.231 31.563 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.796 22.189 31.918 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.606 20.640 31.792 1.00 0.00 H new ATOM 250 N LEU A 17 33.310 21.870 29.000 1.00 0.00 N ATOM 251 CA LEU A 17 33.568 22.266 27.606 1.00 0.00 C ATOM 252 C LEU A 17 32.581 23.336 27.096 1.00 0.00 C ATOM 253 O LEU A 17 31.588 23.655 27.753 1.00 0.00 O ATOM 254 CB LEU A 17 33.658 21.034 26.675 1.00 0.00 C ATOM 255 CG LEU A 17 32.654 19.894 26.932 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.082 19.316 25.643 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.338 18.726 27.644 1.00 0.00 C ATOM 0 H LEU A 17 32.316 21.812 29.222 1.00 0.00 H new ATOM 0 HA LEU A 17 34.546 22.746 27.587 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.530 21.375 25.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.665 20.623 26.751 1.00 0.00 H new ATOM 0 HG LEU A 17 31.859 20.337 27.533 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.381 18.517 25.882 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.564 20.100 25.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.892 18.917 25.032 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.613 17.931 27.817 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.151 18.348 27.024 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.738 19.066 28.599 1.00 0.00 H new ATOM 269 N LEU A 18 32.871 23.933 25.937 1.00 0.00 N ATOM 270 CA LEU A 18 32.043 24.978 25.318 1.00 0.00 C ATOM 271 C LEU A 18 30.874 24.407 24.504 1.00 0.00 C ATOM 272 O LEU A 18 30.925 23.268 24.037 1.00 0.00 O ATOM 273 CB LEU A 18 32.932 25.951 24.520 1.00 0.00 C ATOM 274 CG LEU A 18 33.513 25.413 23.196 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.613 25.721 21.993 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.874 26.052 22.922 1.00 0.00 C ATOM 0 H LEU A 18 33.701 23.702 25.391 1.00 0.00 H new ATOM 0 HA LEU A 18 31.564 25.550 26.112 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.349 26.845 24.300 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.761 26.259 25.158 1.00 0.00 H new ATOM 0 HG LEU A 18 33.594 24.332 23.314 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.068 25.321 21.087 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.636 25.261 22.142 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.495 26.800 21.894 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.275 25.665 21.985 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.760 27.134 22.849 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.559 25.813 23.736 1.00 0.00 H new ATOM 288 N GLY A 19 29.831 25.220 24.309 1.00 0.00 N ATOM 289 CA GLY A 19 28.685 24.923 23.440 1.00 0.00 C ATOM 290 C GLY A 19 28.670 25.781 22.171 1.00 0.00 C ATOM 291 O GLY A 19 29.070 26.945 22.217 1.00 0.00 O ATOM 0 H GLY A 19 29.757 26.130 24.764 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.708 23.869 23.162 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.761 25.086 23.995 1.00 0.00 H new ATOM 295 N LYS A 20 28.214 25.226 21.040 1.00 0.00 N ATOM 296 CA LYS A 20 28.127 25.912 19.736 1.00 0.00 C ATOM 297 C LYS A 20 26.801 25.652 19.017 1.00 0.00 C ATOM 298 O LYS A 20 26.297 24.528 18.988 1.00 0.00 O ATOM 299 CB LYS A 20 29.345 25.579 18.851 1.00 0.00 C ATOM 300 CG LYS A 20 29.483 24.093 18.461 1.00 0.00 C ATOM 301 CD LYS A 20 30.776 23.830 17.675 1.00 0.00 C ATOM 302 CE LYS A 20 30.708 24.292 16.213 1.00 0.00 C ATOM 303 NZ LYS A 20 32.067 24.435 15.646 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.886 24.261 21.002 1.00 0.00 H new ATOM 0 HA LYS A 20 28.149 26.983 19.938 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.286 26.174 17.940 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.250 25.887 19.375 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.473 23.478 19.361 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.624 23.793 17.860 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.603 24.339 18.170 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.997 22.763 17.701 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.137 23.573 15.625 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.181 25.244 16.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.999 24.748 14.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.600 25.138 16.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.558 23.519 15.686 1.00 0.00 H new ATOM 317 N CYS A 21 26.246 26.704 18.421 1.00 0.00 N ATOM 318 CA CYS A 21 25.010 26.655 17.643 1.00 0.00 C ATOM 319 C CYS A 21 25.212 25.950 16.289 1.00 0.00 C ATOM 320 O CYS A 21 26.156 26.274 15.560 1.00 0.00 O ATOM 321 CB CYS A 21 24.531 28.093 17.425 1.00 0.00 C ATOM 322 SG CYS A 21 23.126 28.262 16.300 1.00 0.00 S ATOM 0 H CYS A 21 26.653 27.638 18.467 1.00 0.00 H new ATOM 0 HA CYS A 21 24.265 26.078 18.191 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.259 28.521 18.390 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.362 28.683 17.038 1.00 0.00 H new ATOM 327 N ILE A 22 24.288 25.058 15.919 1.00 0.00 N ATOM 328 CA ILE A 22 24.215 24.389 14.609 1.00 0.00 C ATOM 329 C ILE A 22 22.822 24.642 13.995 1.00 0.00 C ATOM 330 O ILE A 22 21.915 23.808 14.077 1.00 0.00 O ATOM 331 CB ILE A 22 24.599 22.892 14.721 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.972 22.718 15.424 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.628 22.250 13.317 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.429 21.266 15.593 1.00 0.00 C ATOM 0 H ILE A 22 23.538 24.768 16.547 1.00 0.00 H new ATOM 0 HA ILE A 22 24.950 24.812 13.924 1.00 0.00 H new ATOM 0 HB ILE A 22 23.846 22.389 15.328 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.727 23.258 14.853 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.922 23.185 16.408 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.899 21.198 13.404 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.643 22.335 12.858 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.363 22.764 12.697 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.397 21.245 16.093 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.699 20.722 16.192 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.517 20.796 14.614 1.00 0.00 H new ATOM 346 N GLY A 23 22.633 25.840 13.426 1.00 0.00 N ATOM 347 CA GLY A 23 21.347 26.327 12.910 1.00 0.00 C ATOM 348 C GLY A 23 20.335 26.599 14.029 1.00 0.00 C ATOM 349 O GLY A 23 20.278 27.702 14.570 1.00 0.00 O ATOM 0 H GLY A 23 23.389 26.514 13.309 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.510 27.242 12.341 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.933 25.592 12.220 1.00 0.00 H new ATOM 353 N GLU A 24 19.554 25.580 14.389 1.00 0.00 N ATOM 354 CA GLU A 24 18.569 25.592 15.486 1.00 0.00 C ATOM 355 C GLU A 24 18.858 24.548 16.589 1.00 0.00 C ATOM 356 O GLU A 24 18.199 24.538 17.635 1.00 0.00 O ATOM 357 CB GLU A 24 17.153 25.477 14.916 1.00 0.00 C ATOM 358 CG GLU A 24 16.846 24.140 14.247 1.00 0.00 C ATOM 359 CD GLU A 24 17.537 23.998 12.891 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.422 23.118 12.771 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.234 24.791 11.964 1.00 0.00 O1- ATOM 0 H GLU A 24 19.587 24.682 13.907 1.00 0.00 H new ATOM 0 HA GLU A 24 18.658 26.551 15.996 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.437 25.639 15.721 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.002 26.275 14.190 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.163 23.328 14.901 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.769 24.041 14.115 1.00 0.00 H new ATOM 368 N GLU A 25 19.831 23.660 16.369 1.00 0.00 N ATOM 369 CA GLU A 25 20.415 22.758 17.373 1.00 0.00 C ATOM 370 C GLU A 25 21.568 23.468 18.116 1.00 0.00 C ATOM 371 O GLU A 25 22.100 24.478 17.648 1.00 0.00 O ATOM 372 CB GLU A 25 20.933 21.479 16.678 1.00 0.00 C ATOM 373 CG GLU A 25 19.826 20.471 16.276 1.00 0.00 C ATOM 374 CD GLU A 25 19.879 19.093 16.975 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.023 18.224 16.676 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.757 18.851 17.841 1.00 0.00 O1- ATOM 0 H GLU A 25 20.253 23.543 15.448 1.00 0.00 H new ATOM 0 HA GLU A 25 19.651 22.484 18.100 1.00 0.00 H new ATOM 0 HB2 GLU A 25 21.487 21.766 15.784 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.637 20.979 17.343 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.857 20.924 16.483 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.880 20.312 15.199 1.00 0.00 H new ATOM 383 N CYS A 26 21.999 22.931 19.262 1.00 0.00 N ATOM 384 CA CYS A 26 23.226 23.368 19.934 1.00 0.00 C ATOM 385 C CYS A 26 23.962 22.188 20.583 1.00 0.00 C ATOM 386 O CYS A 26 23.355 21.379 21.294 1.00 0.00 O ATOM 387 CB CYS A 26 22.923 24.502 20.920 1.00 0.00 C ATOM 388 SG CYS A 26 24.410 25.246 21.646 1.00 0.00 S ATOM 0 H CYS A 26 21.507 22.182 19.749 1.00 0.00 H new ATOM 0 HA CYS A 26 23.909 23.771 19.186 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.352 25.276 20.407 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.291 24.118 21.720 1.00 0.00 H new ATOM 393 N LYS A 27 25.265 22.076 20.303 1.00 0.00 N ATOM 394 CA LYS A 27 26.114 20.924 20.641 1.00 0.00 C ATOM 395 C LYS A 27 27.312 21.353 21.491 1.00 0.00 C ATOM 396 O LYS A 27 27.900 22.402 21.226 1.00 0.00 O ATOM 397 CB LYS A 27 26.556 20.265 19.321 1.00 0.00 C ATOM 398 CG LYS A 27 27.297 18.939 19.544 1.00 0.00 C ATOM 399 CD LYS A 27 27.877 18.346 18.257 1.00 0.00 C ATOM 400 CE LYS A 27 26.794 17.867 17.285 1.00 0.00 C ATOM 401 NZ LYS A 27 27.397 17.158 16.135 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.778 22.811 19.817 1.00 0.00 H new ATOM 0 HA LYS A 27 25.557 20.205 21.242 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.680 20.087 18.697 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.203 20.951 18.775 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.104 19.098 20.259 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.612 18.219 19.991 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.496 19.095 17.764 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.529 17.509 18.509 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.101 17.205 17.803 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.215 18.719 16.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.646 16.842 15.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.040 17.800 15.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.930 16.333 16.477 1.00 0.00 H new ATOM 415 N CYS A 28 27.709 20.545 22.472 1.00 0.00 N ATOM 416 CA CYS A 28 28.935 20.764 23.238 1.00 0.00 C ATOM 417 C CYS A 28 30.155 20.170 22.513 1.00 0.00 C ATOM 418 O CYS A 28 30.066 19.065 21.971 1.00 0.00 O ATOM 419 CB CYS A 28 28.783 20.195 24.656 1.00 0.00 C ATOM 420 SG CYS A 28 27.246 20.620 25.508 1.00 0.00 S ATOM 0 H CYS A 28 27.188 19.717 22.759 1.00 0.00 H new ATOM 0 HA CYS A 28 29.106 21.837 23.323 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.859 19.109 24.602 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.621 20.544 25.260 1.00 0.00 H new ATOM 425 N VAL A 29 31.302 20.861 22.518 1.00 0.00 N ATOM 426 CA VAL A 29 32.548 20.383 21.887 1.00 0.00 C ATOM 427 C VAL A 29 33.769 20.597 22.785 1.00 0.00 C ATOM 428 O VAL A 29 34.078 21.715 23.206 1.00 0.00 O ATOM 429 CB VAL A 29 32.773 20.984 20.481 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.821 20.367 19.450 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.628 22.509 20.422 1.00 0.00 C ATOM 0 H VAL A 29 31.397 21.774 22.962 1.00 0.00 H new ATOM 0 HA VAL A 29 32.423 19.308 21.755 1.00 0.00 H new ATOM 0 HB VAL A 29 33.808 20.740 20.242 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.006 20.812 18.472 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.990 19.291 19.397 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.790 20.558 19.747 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.801 22.852 19.402 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.623 22.791 20.734 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.357 22.970 21.088 1.00 0.00 H new ATOM 441 N TYR A 30 34.489 19.508 23.060 1.00 0.00 N ATOM 442 CA TYR A 30 35.737 19.450 23.818 1.00 0.00 C ATOM 443 C TYR A 30 36.864 20.202 23.088 1.00 0.00 C ATOM 444 O TYR A 30 36.883 20.249 21.831 1.00 0.00 O ATOM 445 CB TYR A 30 35.974 17.978 24.201 1.00 0.00 C ATOM 446 CG TYR A 30 37.302 17.489 23.736 1.00 0.00 C ATOM 447 CD1 TYR A 30 37.412 16.895 22.473 1.00 0.00 C ATOM 448 CD2 TYR A 30 38.436 17.858 24.468 1.00 0.00 C ATOM 449 CE1 TYR A 30 38.679 16.700 21.913 1.00 0.00 C ATOM 450 CE2 TYR A 30 39.698 17.699 23.894 1.00 0.00 C ATOM 451 CZ TYR A 30 39.835 17.099 22.622 1.00 0.00 C ATOM 452 OH TYR A 30 41.065 16.968 22.060 1.00 0.00 O ATOM 453 OXT TYR A 30 37.620 20.914 23.780 1.00 0.00 O1- ATOM 0 H TYR A 30 34.196 18.585 22.738 1.00 0.00 H new ATOM 0 HA TYR A 30 35.696 19.993 24.762 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.906 17.869 25.283 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.188 17.359 23.768 1.00 0.00 H new ATOM 0 HD1 TYR A 30 36.526 16.590 21.936 1.00 0.00 H new ATOM 0 HD2 TYR A 30 38.336 18.261 25.465 1.00 0.00 H new ATOM 0 HE1 TYR A 30 38.774 16.244 20.938 1.00 0.00 H new ATOM 0 HE2 TYR A 30 40.576 18.037 24.425 1.00 0.00 H new ATOM 0 HH TYR A 30 41.747 17.292 22.685 1.00 0.00 H new