USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 20 LYS NZ :NH3+ 169:sc= 1.25 (180deg=0.924) 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 Single : A 31 ASN : amide:sc= -0.0622 X(o=-0.062,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.320 25.752 17.949 1.00 0.00 N ATOM 34 CA CYS A 3 17.482 26.351 18.603 1.00 0.00 C ATOM 35 C CYS A 3 17.477 27.901 18.571 1.00 0.00 C ATOM 36 O CYS A 3 16.937 28.523 17.652 1.00 0.00 O ATOM 37 CB CYS A 3 18.765 25.795 17.959 1.00 0.00 C ATOM 38 SG CYS A 3 19.135 24.063 18.329 1.00 0.00 S ATOM 0 HA CYS A 3 17.440 26.079 19.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.687 25.909 16.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.608 26.406 18.283 1.00 0.00 H new ATOM 43 N ASN A 4 18.119 28.528 19.565 1.00 0.00 N ATOM 44 CA ASN A 4 18.424 29.960 19.625 1.00 0.00 C ATOM 45 C ASN A 4 19.921 30.098 19.956 1.00 0.00 C ATOM 46 O ASN A 4 20.304 30.460 21.070 1.00 0.00 O ATOM 47 CB ASN A 4 17.517 30.670 20.657 1.00 0.00 C ATOM 48 CG ASN A 4 16.024 30.546 20.393 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.277 29.914 21.137 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.521 31.178 19.368 1.00 0.00 N ATOM 0 H ASN A 4 18.455 28.026 20.387 1.00 0.00 H new ATOM 0 HA ASN A 4 18.222 30.446 18.670 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.731 30.265 21.646 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.780 31.728 20.682 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.517 31.145 19.191 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.132 31.705 18.744 1.00 0.00 H new ATOM 57 N LEU A 5 20.787 29.716 19.010 1.00 0.00 N ATOM 58 CA LEU A 5 22.225 29.531 19.202 1.00 0.00 C ATOM 59 C LEU A 5 22.941 30.677 19.906 1.00 0.00 C ATOM 60 O LEU A 5 23.689 30.433 20.849 1.00 0.00 O ATOM 61 CB LEU A 5 22.799 29.278 17.810 1.00 0.00 C ATOM 62 CG LEU A 5 24.250 28.809 17.706 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.265 29.950 17.689 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.657 27.784 18.760 1.00 0.00 C ATOM 0 H LEU A 5 20.491 29.520 18.054 1.00 0.00 H new ATOM 0 HA LEU A 5 22.386 28.695 19.883 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.172 28.533 17.321 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.704 30.201 17.237 1.00 0.00 H new ATOM 0 HG LEU A 5 24.273 28.313 16.736 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.272 29.540 17.614 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.071 30.596 16.833 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.177 30.529 18.608 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.701 27.506 18.613 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.532 28.215 19.754 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.029 26.898 18.667 1.00 0.00 H new ATOM 76 N ARG A 6 22.705 31.925 19.498 1.00 0.00 N ATOM 77 CA ARG A 6 23.368 33.078 20.140 1.00 0.00 C ATOM 78 C ARG A 6 22.898 33.317 21.581 1.00 0.00 C ATOM 79 O ARG A 6 23.742 33.559 22.443 1.00 0.00 O ATOM 80 CB ARG A 6 23.304 34.345 19.268 1.00 0.00 C ATOM 81 CG ARG A 6 24.493 35.253 19.629 1.00 0.00 C ATOM 82 CD ARG A 6 24.581 36.516 18.771 1.00 0.00 C ATOM 83 NE ARG A 6 23.553 37.506 19.136 1.00 0.00 N ATOM 84 CZ ARG A 6 23.552 38.784 18.807 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.474 39.346 18.082 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.598 39.551 19.223 1.00 0.00 N ATOM 0 H ARG A 6 22.070 32.169 18.738 1.00 0.00 H new ATOM 0 HA ARG A 6 24.423 32.816 20.222 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.339 34.079 18.212 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.363 34.870 19.433 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.415 35.541 20.677 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.418 34.686 19.522 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.569 36.962 18.883 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.469 36.249 17.720 1.00 0.00 H new ATOM 0 HE ARG A 6 22.768 37.172 19.696 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.256 38.792 17.733 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.415 40.340 17.863 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.851 39.168 19.802 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.592 40.540 18.972 1.00 0.00 H new ATOM 100 N ARG A 7 21.603 33.152 21.892 1.00 0.00 N ATOM 101 CA ARG A 7 21.103 33.164 23.275 1.00 0.00 C ATOM 102 C ARG A 7 21.712 32.017 24.096 1.00 0.00 C ATOM 103 O ARG A 7 22.113 32.230 25.241 1.00 0.00 O ATOM 104 CB ARG A 7 19.569 33.067 23.266 1.00 0.00 C ATOM 105 CG ARG A 7 18.873 34.298 22.664 1.00 0.00 C ATOM 106 CD ARG A 7 17.350 34.134 22.719 1.00 0.00 C ATOM 107 NE ARG A 7 16.668 35.102 21.836 1.00 0.00 N ATOM 108 CZ ARG A 7 15.418 35.029 21.416 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.584 34.102 21.771 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.953 35.919 20.600 1.00 0.00 N ATOM 0 H ARG A 7 20.874 33.007 21.193 1.00 0.00 H new ATOM 0 HA ARG A 7 21.402 34.100 23.746 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.274 32.182 22.702 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.217 32.926 24.288 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.168 35.194 23.211 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.193 34.435 21.631 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.082 33.120 22.424 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.005 34.270 23.744 1.00 0.00 H new ATOM 0 HE ARG A 7 17.215 35.903 21.521 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.881 33.368 22.414 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.631 34.107 21.407 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.552 36.680 20.279 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.987 35.860 20.277 1.00 0.00 H new ATOM 124 N CYS A 8 21.849 30.832 23.505 1.00 0.00 N ATOM 125 CA CYS A 8 22.507 29.681 24.121 1.00 0.00 C ATOM 126 C CYS A 8 24.006 29.934 24.397 1.00 0.00 C ATOM 127 O CYS A 8 24.479 29.695 25.504 1.00 0.00 O ATOM 128 CB CYS A 8 22.305 28.472 23.207 1.00 0.00 C ATOM 129 SG CYS A 8 23.084 26.950 23.800 1.00 0.00 S ATOM 0 H CYS A 8 21.499 30.641 22.566 1.00 0.00 H new ATOM 0 HA CYS A 8 22.057 29.495 25.096 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.236 28.296 23.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.701 28.708 22.219 1.00 0.00 H new ATOM 134 N GLU A 9 24.751 30.494 23.438 1.00 0.00 N ATOM 135 CA GLU A 9 26.158 30.901 23.600 1.00 0.00 C ATOM 136 C GLU A 9 26.353 31.914 24.738 1.00 0.00 C ATOM 137 O GLU A 9 27.302 31.786 25.514 1.00 0.00 O ATOM 138 CB GLU A 9 26.685 31.482 22.272 1.00 0.00 C ATOM 139 CG GLU A 9 27.316 30.432 21.340 1.00 0.00 C ATOM 140 CD GLU A 9 28.813 30.242 21.613 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.187 30.123 22.802 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.607 30.201 20.638 1.00 0.00 O1- ATOM 0 H GLU A 9 24.387 30.683 22.504 1.00 0.00 H new ATOM 0 HA GLU A 9 26.727 30.011 23.869 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.863 31.971 21.749 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.426 32.251 22.491 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.801 29.480 21.467 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.173 30.736 20.303 1.00 0.00 H new ATOM 149 N LEU A 10 25.456 32.896 24.878 1.00 0.00 N ATOM 150 CA LEU A 10 25.450 33.857 25.990 1.00 0.00 C ATOM 151 C LEU A 10 25.071 33.201 27.327 1.00 0.00 C ATOM 152 O LEU A 10 25.613 33.580 28.366 1.00 0.00 O ATOM 153 CB LEU A 10 24.489 35.013 25.637 1.00 0.00 C ATOM 154 CG LEU A 10 25.025 35.950 24.543 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.894 36.788 23.955 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.080 36.909 25.097 1.00 0.00 C ATOM 0 H LEU A 10 24.700 33.049 24.211 1.00 0.00 H new ATOM 0 HA LEU A 10 26.460 34.245 26.124 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.537 34.595 25.311 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.290 35.596 26.536 1.00 0.00 H new ATOM 0 HG LEU A 10 25.471 35.318 23.775 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.292 37.445 23.182 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.142 36.130 23.520 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.439 37.388 24.743 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.438 37.557 24.297 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.640 37.517 25.887 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.915 36.337 25.502 1.00 0.00 H new ATOM 168 N SER A 11 24.193 32.194 27.300 1.00 0.00 N ATOM 169 CA SER A 11 23.786 31.414 28.474 1.00 0.00 C ATOM 170 C SER A 11 24.942 30.556 29.012 1.00 0.00 C ATOM 171 O SER A 11 25.342 30.695 30.172 1.00 0.00 O ATOM 172 CB SER A 11 22.553 30.565 28.125 1.00 0.00 C ATOM 173 OG SER A 11 22.071 29.844 29.243 1.00 0.00 O ATOM 0 H SER A 11 23.734 31.891 26.441 1.00 0.00 H new ATOM 0 HA SER A 11 23.516 32.100 29.277 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.763 31.212 27.744 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.807 29.868 27.326 1.00 0.00 H new ATOM 0 HG SER A 11 21.287 29.319 28.980 1.00 0.00 H new ATOM 179 N CYS A 12 25.556 29.733 28.153 1.00 0.00 N ATOM 180 CA CYS A 12 26.674 28.873 28.529 1.00 0.00 C ATOM 181 C CYS A 12 27.889 29.673 29.021 1.00 0.00 C ATOM 182 O CYS A 12 28.610 29.200 29.900 1.00 0.00 O ATOM 183 CB CYS A 12 27.090 28.001 27.343 1.00 0.00 C ATOM 184 SG CYS A 12 25.793 26.961 26.629 1.00 0.00 S ATOM 0 H CYS A 12 25.286 29.648 27.173 1.00 0.00 H new ATOM 0 HA CYS A 12 26.330 28.248 29.353 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.480 28.650 26.559 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.910 27.357 27.661 1.00 0.00 H new ATOM 189 N ARG A 13 28.093 30.897 28.517 1.00 0.00 N ATOM 190 CA ARG A 13 29.191 31.787 28.930 1.00 0.00 C ATOM 191 C ARG A 13 29.140 32.160 30.418 1.00 0.00 C ATOM 192 O ARG A 13 30.187 32.244 31.059 1.00 0.00 O ATOM 193 CB ARG A 13 29.138 33.025 28.031 1.00 0.00 C ATOM 194 CG ARG A 13 30.406 33.884 28.130 1.00 0.00 C ATOM 195 CD ARG A 13 30.284 35.113 27.223 1.00 0.00 C ATOM 196 NE ARG A 13 30.036 34.801 25.800 1.00 0.00 N ATOM 197 CZ ARG A 13 29.640 35.672 24.890 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.609 36.956 25.121 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 29.257 35.237 23.730 1.00 0.00 N ATOM 0 H ARG A 13 27.492 31.305 27.800 1.00 0.00 H new ATOM 0 HA ARG A 13 30.140 31.265 28.811 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.996 32.712 26.997 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.273 33.629 28.303 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.561 34.198 29.162 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.277 33.295 27.842 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.473 35.742 27.591 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.201 35.698 27.299 1.00 0.00 H new ATOM 0 HE ARG A 13 30.182 33.838 25.497 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.897 37.318 26.030 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.297 37.598 24.392 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.265 34.236 23.533 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.948 35.896 23.015 1.00 0.00 H new ATOM 213 N SER A 14 27.940 32.271 31.002 1.00 0.00 N ATOM 214 CA SER A 14 27.761 32.439 32.452 1.00 0.00 C ATOM 215 C SER A 14 28.180 31.196 33.249 1.00 0.00 C ATOM 216 O SER A 14 28.755 31.305 34.335 1.00 0.00 O ATOM 217 CB SER A 14 26.308 32.786 32.744 1.00 0.00 C ATOM 218 OG SER A 14 26.136 33.123 34.106 1.00 0.00 O ATOM 0 H SER A 14 27.063 32.247 30.482 1.00 0.00 H new ATOM 0 HA SER A 14 28.414 33.251 32.773 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.995 33.620 32.116 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.669 31.940 32.491 1.00 0.00 H new ATOM 0 HG SER A 14 25.196 33.344 34.272 1.00 0.00 H new ATOM 224 N LEU A 15 27.968 30.003 32.687 1.00 0.00 N ATOM 225 CA LEU A 15 28.374 28.709 33.268 1.00 0.00 C ATOM 226 C LEU A 15 29.887 28.400 33.106 1.00 0.00 C ATOM 227 O LEU A 15 30.396 27.477 33.751 1.00 0.00 O ATOM 228 CB LEU A 15 27.533 27.573 32.630 1.00 0.00 C ATOM 229 CG LEU A 15 26.026 27.840 32.436 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.348 26.566 31.937 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.321 28.286 33.715 1.00 0.00 C ATOM 0 H LEU A 15 27.496 29.902 31.789 1.00 0.00 H new ATOM 0 HA LEU A 15 28.189 28.773 34.340 1.00 0.00 H new ATOM 0 HB2 LEU A 15 27.963 27.339 31.656 1.00 0.00 H new ATOM 0 HB3 LEU A 15 27.642 26.682 33.249 1.00 0.00 H new ATOM 0 HG LEU A 15 25.945 28.652 31.713 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.283 26.751 31.799 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.791 26.266 30.987 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.486 25.770 32.669 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.265 28.456 33.508 1.00 0.00 H new ATOM 0 HD22 LEU A 15 25.421 27.511 34.475 1.00 0.00 H new ATOM 0 HD23 LEU A 15 25.773 29.209 34.077 1.00 0.00 H new ATOM 243 N GLY A 16 30.583 29.140 32.232 1.00 0.00 N ATOM 244 CA GLY A 16 32.003 28.981 31.896 1.00 0.00 C ATOM 245 C GLY A 16 32.237 28.099 30.660 1.00 0.00 C ATOM 246 O GLY A 16 33.247 27.396 30.587 1.00 0.00 O ATOM 0 H GLY A 16 30.148 29.904 31.715 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.441 29.964 31.721 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.525 28.547 32.749 1.00 0.00 H new ATOM 250 N LEU A 17 31.258 28.062 29.743 1.00 0.00 N ATOM 251 CA LEU A 17 31.162 27.163 28.589 1.00 0.00 C ATOM 252 C LEU A 17 30.797 27.920 27.291 1.00 0.00 C ATOM 253 O LEU A 17 30.640 29.142 27.294 1.00 0.00 O ATOM 254 CB LEU A 17 30.128 26.057 28.900 1.00 0.00 C ATOM 255 CG LEU A 17 30.314 25.271 30.202 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.149 24.315 30.451 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.597 24.441 30.228 1.00 0.00 C ATOM 0 H LEU A 17 30.464 28.700 29.793 1.00 0.00 H new ATOM 0 HA LEU A 17 32.139 26.712 28.416 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.139 26.515 28.920 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.134 25.347 28.073 1.00 0.00 H new ATOM 0 HG LEU A 17 30.366 26.033 30.980 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.315 23.774 31.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.221 24.883 30.521 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.079 23.605 29.627 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.667 23.910 31.177 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.581 23.721 29.409 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.459 25.099 30.116 1.00 0.00 H new ATOM 269 N LEU A 18 30.630 27.185 26.188 1.00 0.00 N ATOM 270 CA LEU A 18 30.182 27.660 24.868 1.00 0.00 C ATOM 271 C LEU A 18 28.947 26.891 24.398 1.00 0.00 C ATOM 272 O LEU A 18 28.844 25.694 24.658 1.00 0.00 O ATOM 273 CB LEU A 18 31.287 27.453 23.822 1.00 0.00 C ATOM 274 CG LEU A 18 32.633 28.138 24.124 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.657 27.727 23.064 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.509 29.664 24.134 1.00 0.00 C ATOM 0 H LEU A 18 30.814 26.182 26.189 1.00 0.00 H new ATOM 0 HA LEU A 18 29.944 28.719 24.970 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.462 26.383 23.713 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.924 27.816 22.861 1.00 0.00 H new ATOM 0 HG LEU A 18 32.954 27.820 25.116 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.612 28.210 23.274 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.786 26.645 23.083 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.304 28.033 22.079 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.481 30.107 24.351 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.163 30.007 23.159 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.794 29.966 24.899 1.00 0.00 H new ATOM 288 N GLY A 19 28.045 27.553 23.673 1.00 0.00 N ATOM 289 CA GLY A 19 26.801 26.956 23.169 1.00 0.00 C ATOM 290 C GLY A 19 26.906 26.367 21.755 1.00 0.00 C ATOM 291 O GLY A 19 27.510 26.986 20.873 1.00 0.00 O ATOM 0 H GLY A 19 28.157 28.533 23.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.487 26.169 23.855 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.019 27.716 23.176 1.00 0.00 H new ATOM 295 N LYS A 20 26.303 25.191 21.527 1.00 0.00 N ATOM 296 CA LYS A 20 26.119 24.567 20.200 1.00 0.00 C ATOM 297 C LYS A 20 24.758 23.870 20.070 1.00 0.00 C ATOM 298 O LYS A 20 24.353 23.120 20.957 1.00 0.00 O ATOM 299 CB LYS A 20 27.249 23.570 19.871 1.00 0.00 C ATOM 300 CG LYS A 20 28.589 24.238 19.523 1.00 0.00 C ATOM 301 CD LYS A 20 29.554 24.370 20.714 1.00 0.00 C ATOM 302 CE LYS A 20 30.638 25.414 20.428 1.00 0.00 C ATOM 303 NZ LYS A 20 31.637 24.935 19.448 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.916 24.626 22.283 1.00 0.00 H new ATOM 0 HA LYS A 20 26.155 25.383 19.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.395 22.908 20.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.937 22.946 19.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.076 23.662 18.737 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.393 25.230 19.116 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.998 24.653 21.608 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.018 23.405 20.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.172 26.325 20.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.142 25.675 21.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.237 25.730 19.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.229 24.201 19.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.149 24.537 18.621 1.00 0.00 H new ATOM 317 N CYS A 21 24.057 24.094 18.957 1.00 0.00 N ATOM 318 CA CYS A 21 22.786 23.429 18.634 1.00 0.00 C ATOM 319 C CYS A 21 23.020 21.957 18.236 1.00 0.00 C ATOM 320 O CYS A 21 23.823 21.658 17.348 1.00 0.00 O ATOM 321 CB CYS A 21 22.085 24.211 17.518 1.00 0.00 C ATOM 322 SG CYS A 21 20.509 23.527 16.919 1.00 0.00 S ATOM 0 H CYS A 21 24.359 24.754 18.240 1.00 0.00 H new ATOM 0 HA CYS A 21 22.144 23.419 19.515 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.904 25.226 17.873 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.768 24.286 16.672 1.00 0.00 H new ATOM 327 N ILE A 22 22.314 21.035 18.893 1.00 0.00 N ATOM 328 CA ILE A 22 22.404 19.573 18.742 1.00 0.00 C ATOM 329 C ILE A 22 20.996 18.974 18.946 1.00 0.00 C ATOM 330 O ILE A 22 20.491 18.917 20.068 1.00 0.00 O ATOM 331 CB ILE A 22 23.440 18.987 19.746 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.861 19.551 19.497 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.450 17.448 19.677 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.966 19.012 20.412 1.00 0.00 C ATOM 0 H ILE A 22 21.619 21.302 19.590 1.00 0.00 H new ATOM 0 HA ILE A 22 22.754 19.313 17.743 1.00 0.00 H new ATOM 0 HB ILE A 22 23.136 19.291 20.747 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.138 19.342 18.464 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.824 20.635 19.604 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.180 17.057 20.386 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.460 17.066 19.928 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.717 17.131 18.669 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.916 19.476 20.147 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.725 19.245 21.449 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.044 17.931 20.291 1.00 0.00 H new ATOM 346 N GLY A 23 20.354 18.517 17.865 1.00 0.00 N ATOM 347 CA GLY A 23 19.073 17.798 17.913 1.00 0.00 C ATOM 348 C GLY A 23 17.835 18.665 18.201 1.00 0.00 C ATOM 349 O GLY A 23 16.940 18.232 18.931 1.00 0.00 O ATOM 0 H GLY A 23 20.714 18.637 16.918 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.925 17.291 16.960 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.139 17.025 18.678 1.00 0.00 H new ATOM 353 N GLU A 24 17.790 19.883 17.649 1.00 0.00 N ATOM 354 CA GLU A 24 16.766 20.920 17.895 1.00 0.00 C ATOM 355 C GLU A 24 16.649 21.333 19.382 1.00 0.00 C ATOM 356 O GLU A 24 15.591 21.731 19.879 1.00 0.00 O ATOM 357 CB GLU A 24 15.421 20.571 17.228 1.00 0.00 C ATOM 358 CG GLU A 24 15.545 20.323 15.713 1.00 0.00 C ATOM 359 CD GLU A 24 14.204 20.078 15.005 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.164 19.861 15.675 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.192 20.024 13.750 1.00 0.00 O1- ATOM 0 H GLU A 24 18.499 20.193 16.985 1.00 0.00 H new ATOM 0 HA GLU A 24 17.116 21.826 17.400 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.006 19.682 17.703 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.715 21.383 17.401 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.034 21.182 15.254 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.193 19.462 15.549 1.00 0.00 H new ATOM 368 N GLU A 25 17.772 21.244 20.090 1.00 0.00 N ATOM 369 CA GLU A 25 18.064 21.717 21.448 1.00 0.00 C ATOM 370 C GLU A 25 19.512 22.235 21.457 1.00 0.00 C ATOM 371 O GLU A 25 20.261 21.963 20.520 1.00 0.00 O ATOM 372 CB GLU A 25 17.912 20.578 22.477 1.00 0.00 C ATOM 373 CG GLU A 25 16.484 20.052 22.692 1.00 0.00 C ATOM 374 CD GLU A 25 15.592 20.966 23.552 1.00 0.00 C ATOM 375 OE1 GLU A 25 14.697 20.440 24.249 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.781 22.208 23.596 1.00 0.00 O1- ATOM 0 H GLU A 25 18.591 20.790 19.685 1.00 0.00 H new ATOM 0 HA GLU A 25 17.363 22.505 21.723 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.542 19.745 22.164 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.298 20.926 23.435 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.011 19.913 21.720 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.538 19.070 23.163 1.00 0.00 H new ATOM 383 N CYS A 26 19.942 22.963 22.486 1.00 0.00 N ATOM 384 CA CYS A 26 21.305 23.493 22.564 1.00 0.00 C ATOM 385 C CYS A 26 22.054 23.023 23.820 1.00 0.00 C ATOM 386 O CYS A 26 21.499 23.003 24.922 1.00 0.00 O ATOM 387 CB CYS A 26 21.261 25.012 22.391 1.00 0.00 C ATOM 388 SG CYS A 26 22.892 25.767 22.174 1.00 0.00 S ATOM 0 H CYS A 26 19.359 23.202 23.288 1.00 0.00 H new ATOM 0 HA CYS A 26 21.898 23.084 21.746 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.641 25.253 21.527 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.779 25.454 23.263 1.00 0.00 H new ATOM 393 N LYS A 27 23.322 22.630 23.646 1.00 0.00 N ATOM 394 CA LYS A 27 24.208 22.108 24.697 1.00 0.00 C ATOM 395 C LYS A 27 25.382 23.046 24.962 1.00 0.00 C ATOM 396 O LYS A 27 25.886 23.695 24.044 1.00 0.00 O ATOM 397 CB LYS A 27 24.724 20.711 24.317 1.00 0.00 C ATOM 398 CG LYS A 27 23.646 19.625 24.445 1.00 0.00 C ATOM 399 CD LYS A 27 24.260 18.235 24.246 1.00 0.00 C ATOM 400 CE LYS A 27 23.282 17.150 24.694 1.00 0.00 C ATOM 401 NZ LYS A 27 23.930 15.825 24.810 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.778 22.668 22.734 1.00 0.00 H new ATOM 0 HA LYS A 27 23.623 22.037 25.614 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.093 20.731 23.292 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.570 20.455 24.955 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.176 19.685 25.427 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.863 19.793 23.706 1.00 0.00 H new ATOM 0 HD2 LYS A 27 24.517 18.091 23.196 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.187 18.155 24.815 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.851 17.427 25.656 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.459 17.089 23.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.228 15.121 25.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.319 15.547 23.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.699 15.874 25.509 1.00 0.00 H new ATOM 415 N CYS A 28 25.844 23.063 26.213 1.00 0.00 N ATOM 416 CA CYS A 28 27.061 23.764 26.622 1.00 0.00 C ATOM 417 C CYS A 28 28.266 22.809 26.700 1.00 0.00 C ATOM 418 O CYS A 28 28.195 21.754 27.336 1.00 0.00 O ATOM 419 CB CYS A 28 26.824 24.457 27.966 1.00 0.00 C ATOM 420 SG CYS A 28 25.400 25.579 28.063 1.00 0.00 S ATOM 0 H CYS A 28 25.376 22.583 26.982 1.00 0.00 H new ATOM 0 HA CYS A 28 27.298 24.515 25.868 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.704 23.688 28.729 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.721 25.022 28.221 1.00 0.00 H new ATOM 425 N VAL A 29 29.392 23.199 26.098 1.00 0.00 N ATOM 426 CA VAL A 29 30.656 22.433 26.051 1.00 0.00 C ATOM 427 C VAL A 29 31.868 23.362 26.200 1.00 0.00 C ATOM 428 O VAL A 29 31.725 24.580 26.103 1.00 0.00 O ATOM 429 CB VAL A 29 30.764 21.602 24.753 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.639 20.570 24.633 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.779 22.467 23.487 1.00 0.00 C ATOM 0 H VAL A 29 29.459 24.091 25.608 1.00 0.00 H new ATOM 0 HA VAL A 29 30.650 21.740 26.892 1.00 0.00 H new ATOM 0 HB VAL A 29 31.721 21.086 24.830 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.756 20.010 23.705 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.683 19.884 25.479 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.676 21.080 24.629 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.856 21.826 22.609 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.858 23.048 23.432 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.633 23.143 23.519 1.00 0.00 H new ATOM 441 N TYR A 30 33.061 22.812 26.429 1.00 0.00 N ATOM 442 CA TYR A 30 34.297 23.606 26.487 1.00 0.00 C ATOM 443 C TYR A 30 34.853 23.954 25.090 1.00 0.00 C ATOM 444 O TYR A 30 35.440 25.027 24.928 1.00 0.00 O ATOM 445 CB TYR A 30 35.347 22.862 27.328 1.00 0.00 C ATOM 446 CG TYR A 30 35.011 22.760 28.809 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.477 23.742 29.705 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.233 21.690 29.295 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.164 23.659 31.075 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.924 21.597 30.666 1.00 0.00 C ATOM 451 CZ TYR A 30 34.385 22.588 31.560 1.00 0.00 C ATOM 452 OH TYR A 30 34.075 22.523 32.881 1.00 0.00 O ATOM 0 H TYR A 30 33.202 21.813 26.579 1.00 0.00 H new ATOM 0 HA TYR A 30 34.056 24.558 26.961 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.470 21.856 26.926 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.306 23.368 27.220 1.00 0.00 H new ATOM 0 HD1 TYR A 30 36.077 24.562 29.339 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.871 20.936 28.611 1.00 0.00 H new ATOM 0 HE1 TYR A 30 35.521 24.417 31.756 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.335 20.769 31.033 1.00 0.00 H new ATOM 0 HH TYR A 30 33.532 21.725 33.051 1.00 0.00 H new ATOM 462 N ASN A 31 34.655 23.080 24.087 1.00 0.00 N ATOM 463 CA ASN A 31 35.111 23.247 22.692 1.00 0.00 C ATOM 464 C ASN A 31 34.106 22.699 21.660 1.00 0.00 C ATOM 465 O ASN A 31 34.004 21.459 21.510 1.00 0.00 O ATOM 466 CB ASN A 31 36.505 22.591 22.531 1.00 0.00 C ATOM 467 CG ASN A 31 37.601 23.157 23.412 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.151 24.223 23.154 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.978 22.465 24.461 1.00 0.00 N ATOM 470 OXT ASN A 31 33.477 23.503 20.938 1.00 0.00 O1- ATOM 0 H ASN A 31 34.154 22.203 24.230 1.00 0.00 H new ATOM 0 HA ASN A 31 35.184 24.315 22.487 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.411 21.525 22.738 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.814 22.687 21.490 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.727 22.814 25.060 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.522 21.579 24.678 1.00 0.00 H new