USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 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= -0.219 X(o=-0.22,f=0) USER MOD Single : A 11 SER OG : rot 78:sc= 1.28 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 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.611 23.928 15.287 1.00 0.00 N ATOM 34 CA CYS A 3 30.482 23.497 16.126 1.00 0.00 C ATOM 35 C CYS A 3 29.221 24.362 15.928 1.00 0.00 C ATOM 36 O CYS A 3 29.259 25.574 16.163 1.00 0.00 O ATOM 37 CB CYS A 3 30.963 23.499 17.588 1.00 0.00 C ATOM 38 SG CYS A 3 29.734 22.969 18.809 1.00 0.00 S ATOM 0 HA CYS A 3 30.174 22.494 15.831 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.834 22.848 17.667 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.293 24.506 17.843 1.00 0.00 H new ATOM 43 N ASN A 4 28.096 23.741 15.531 1.00 0.00 N ATOM 44 CA ASN A 4 26.799 24.418 15.345 1.00 0.00 C ATOM 45 C ASN A 4 26.103 24.722 16.692 1.00 0.00 C ATOM 46 O ASN A 4 25.257 23.947 17.161 1.00 0.00 O ATOM 47 CB ASN A 4 25.872 23.602 14.407 1.00 0.00 C ATOM 48 CG ASN A 4 26.329 23.411 12.965 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.049 22.405 12.324 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.010 24.362 12.372 1.00 0.00 N ATOM 0 H ASN A 4 28.061 22.742 15.328 1.00 0.00 H new ATOM 0 HA ASN A 4 27.004 25.377 14.868 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.729 22.616 14.849 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.897 24.088 14.390 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.294 24.255 11.398 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.255 25.209 12.884 1.00 0.00 H new ATOM 57 N LEU A 5 26.458 25.847 17.321 1.00 0.00 N ATOM 58 CA LEU A 5 25.950 26.249 18.638 1.00 0.00 C ATOM 59 C LEU A 5 24.459 26.630 18.632 1.00 0.00 C ATOM 60 O LEU A 5 23.708 26.113 19.456 1.00 0.00 O ATOM 61 CB LEU A 5 26.821 27.391 19.190 1.00 0.00 C ATOM 62 CG LEU A 5 26.429 27.881 20.599 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.410 26.760 21.639 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.450 28.915 21.065 1.00 0.00 C ATOM 0 H LEU A 5 27.118 26.516 16.923 1.00 0.00 H new ATOM 0 HA LEU A 5 26.019 25.382 19.295 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.859 27.059 19.212 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.770 28.234 18.500 1.00 0.00 H new ATOM 0 HG LEU A 5 25.423 28.293 20.520 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.127 27.169 22.609 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.688 25.999 21.341 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.401 26.312 21.709 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.182 29.268 22.061 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.440 28.460 21.096 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.458 29.756 20.372 1.00 0.00 H new ATOM 76 N ARG A 6 23.999 27.487 17.708 1.00 0.00 N ATOM 77 CA ARG A 6 22.582 27.903 17.630 1.00 0.00 C ATOM 78 C ARG A 6 21.650 26.707 17.438 1.00 0.00 C ATOM 79 O ARG A 6 20.668 26.590 18.169 1.00 0.00 O ATOM 80 CB ARG A 6 22.398 28.955 16.519 1.00 0.00 C ATOM 81 CG ARG A 6 20.946 29.434 16.289 1.00 0.00 C ATOM 82 CD ARG A 6 20.172 29.884 17.541 1.00 0.00 C ATOM 83 NE ARG A 6 20.920 30.879 18.324 1.00 0.00 N ATOM 84 CZ ARG A 6 20.478 31.612 19.329 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.260 31.577 19.792 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.305 32.423 19.907 1.00 0.00 N ATOM 0 H ARG A 6 24.592 27.912 16.995 1.00 0.00 H new ATOM 0 HA ARG A 6 22.308 28.360 18.581 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.014 29.822 16.758 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.778 28.541 15.585 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.967 30.264 15.583 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.390 28.626 15.815 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.212 30.305 17.242 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.958 29.017 18.166 1.00 0.00 H new ATOM 0 HE ARG A 6 21.895 31.019 18.059 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.573 30.951 19.373 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.994 32.176 20.574 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.270 32.483 19.583 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.991 33.002 20.686 1.00 0.00 H new ATOM 100 N ARG A 7 21.998 25.789 16.526 1.00 0.00 N ATOM 101 CA ARG A 7 21.214 24.567 16.244 1.00 0.00 C ATOM 102 C ARG A 7 21.109 23.647 17.473 1.00 0.00 C ATOM 103 O ARG A 7 20.071 23.031 17.706 1.00 0.00 O ATOM 104 CB ARG A 7 21.837 23.841 15.033 1.00 0.00 C ATOM 105 CG ARG A 7 20.816 23.416 13.962 1.00 0.00 C ATOM 106 CD ARG A 7 19.715 22.456 14.425 1.00 0.00 C ATOM 107 NE ARG A 7 20.268 21.193 14.938 1.00 0.00 N ATOM 108 CZ ARG A 7 19.598 20.198 15.482 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.299 20.150 15.495 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 20.260 19.220 16.017 1.00 0.00 N ATOM 0 H ARG A 7 22.839 25.870 15.955 1.00 0.00 H new ATOM 0 HA ARG A 7 20.190 24.853 16.002 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.579 24.494 14.574 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.367 22.956 15.386 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.343 24.313 13.563 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.356 22.948 13.139 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.120 22.934 15.203 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.043 22.246 13.593 1.00 0.00 H new ATOM 0 HE ARG A 7 21.279 21.075 14.865 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.757 20.903 15.072 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.822 19.359 15.928 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.280 19.231 16.011 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.761 18.440 16.444 1.00 0.00 H new ATOM 124 N CYS A 8 22.156 23.621 18.295 1.00 0.00 N ATOM 125 CA CYS A 8 22.189 22.925 19.577 1.00 0.00 C ATOM 126 C CYS A 8 21.332 23.618 20.644 1.00 0.00 C ATOM 127 O CYS A 8 20.492 22.975 21.259 1.00 0.00 O ATOM 128 CB CYS A 8 23.653 22.839 20.010 1.00 0.00 C ATOM 129 SG CYS A 8 24.027 22.127 21.624 1.00 0.00 S ATOM 0 H CYS A 8 23.031 24.099 18.079 1.00 0.00 H new ATOM 0 HA CYS A 8 21.760 21.930 19.463 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.188 22.259 19.259 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.066 23.847 19.988 1.00 0.00 H new ATOM 134 N GLU A 9 21.465 24.930 20.849 1.00 0.00 N ATOM 135 CA GLU A 9 20.804 25.694 21.882 1.00 0.00 C ATOM 136 C GLU A 9 19.284 25.666 21.719 1.00 0.00 C ATOM 137 O GLU A 9 18.575 25.407 22.687 1.00 0.00 O ATOM 138 CB GLU A 9 21.457 27.070 21.722 1.00 0.00 C ATOM 139 CG GLU A 9 20.628 28.288 22.032 1.00 0.00 C ATOM 140 CD GLU A 9 20.377 28.553 23.527 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.390 29.256 23.862 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.202 28.135 24.380 1.00 0.00 O1- ATOM 0 H GLU A 9 22.069 25.507 20.264 1.00 0.00 H new ATOM 0 HA GLU A 9 20.925 25.310 22.895 1.00 0.00 H new ATOM 0 HB2 GLU A 9 22.340 27.096 22.360 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.805 27.156 20.693 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.121 29.161 21.604 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.665 28.188 21.531 1.00 0.00 H new ATOM 149 N LEU A 10 18.790 25.830 20.488 1.00 0.00 N ATOM 150 CA LEU A 10 17.355 25.695 20.194 1.00 0.00 C ATOM 151 C LEU A 10 16.840 24.251 20.365 1.00 0.00 C ATOM 152 O LEU A 10 15.679 24.058 20.725 1.00 0.00 O ATOM 153 CB LEU A 10 17.024 26.321 18.823 1.00 0.00 C ATOM 154 CG LEU A 10 17.594 25.615 17.577 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.679 24.523 17.021 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.797 26.632 16.451 1.00 0.00 C ATOM 0 H LEU A 10 19.363 26.057 19.675 1.00 0.00 H new ATOM 0 HA LEU A 10 16.802 26.263 20.942 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.939 26.363 18.722 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.384 27.350 18.824 1.00 0.00 H new ATOM 0 HG LEU A 10 18.529 25.158 17.902 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.144 24.070 16.145 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.519 23.760 17.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.721 24.960 16.738 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.200 26.127 15.573 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.841 27.091 16.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.495 27.403 16.778 1.00 0.00 H new ATOM 168 N SER A 11 17.685 23.233 20.178 1.00 0.00 N ATOM 169 CA SER A 11 17.319 21.837 20.473 1.00 0.00 C ATOM 170 C SER A 11 17.229 21.593 21.985 1.00 0.00 C ATOM 171 O SER A 11 16.237 21.059 22.484 1.00 0.00 O ATOM 172 CB SER A 11 18.315 20.859 19.838 1.00 0.00 C ATOM 173 OG SER A 11 18.373 21.036 18.437 1.00 0.00 O ATOM 0 H SER A 11 18.634 23.347 19.822 1.00 0.00 H new ATOM 0 HA SER A 11 16.335 21.660 20.038 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.305 21.011 20.269 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.021 19.835 20.067 1.00 0.00 H new ATOM 0 HG SER A 11 18.918 21.823 18.229 1.00 0.00 H new ATOM 179 N CYS A 12 18.211 22.079 22.750 1.00 0.00 N ATOM 180 CA CYS A 12 18.215 22.018 24.210 1.00 0.00 C ATOM 181 C CYS A 12 17.040 22.800 24.811 1.00 0.00 C ATOM 182 O CYS A 12 16.458 22.354 25.802 1.00 0.00 O ATOM 183 CB CYS A 12 19.547 22.547 24.754 1.00 0.00 C ATOM 184 SG CYS A 12 21.027 21.739 24.093 1.00 0.00 S ATOM 0 H CYS A 12 19.038 22.533 22.363 1.00 0.00 H new ATOM 0 HA CYS A 12 18.098 20.975 24.504 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.610 23.614 24.541 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.547 22.438 25.839 1.00 0.00 H new ATOM 189 N ARG A 13 16.619 23.905 24.174 1.00 0.00 N ATOM 190 CA ARG A 13 15.449 24.695 24.573 1.00 0.00 C ATOM 191 C ARG A 13 14.147 23.892 24.523 1.00 0.00 C ATOM 192 O ARG A 13 13.252 24.158 25.326 1.00 0.00 O ATOM 193 CB ARG A 13 15.359 25.956 23.688 1.00 0.00 C ATOM 194 CG ARG A 13 14.466 27.076 24.257 1.00 0.00 C ATOM 195 CD ARG A 13 14.935 27.611 25.622 1.00 0.00 C ATOM 196 NE ARG A 13 16.330 28.085 25.573 1.00 0.00 N ATOM 197 CZ ARG A 13 17.077 28.464 26.592 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.648 28.465 27.822 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 18.287 28.876 26.386 1.00 0.00 N ATOM 0 H ARG A 13 17.093 24.279 23.352 1.00 0.00 H new ATOM 0 HA ARG A 13 15.581 24.987 25.615 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.364 26.351 23.538 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.979 25.669 22.707 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.436 27.901 23.545 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.447 26.701 24.355 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.284 28.427 25.936 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.844 26.825 26.372 1.00 0.00 H new ATOM 0 HE ARG A 13 16.765 28.124 24.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.696 28.164 28.030 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.264 28.767 28.577 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.661 28.907 25.437 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.867 29.170 27.172 1.00 0.00 H new ATOM 213 N SER A 14 14.043 22.861 23.674 1.00 0.00 N ATOM 214 CA SER A 14 12.905 21.922 23.737 1.00 0.00 C ATOM 215 C SER A 14 12.895 21.175 25.076 1.00 0.00 C ATOM 216 O SER A 14 11.897 21.184 25.802 1.00 0.00 O ATOM 217 CB SER A 14 12.924 20.934 22.563 1.00 0.00 C ATOM 218 OG SER A 14 11.841 20.030 22.701 1.00 0.00 O ATOM 0 H SER A 14 14.722 22.654 22.942 1.00 0.00 H new ATOM 0 HA SER A 14 11.988 22.507 23.660 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.847 21.471 21.618 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.868 20.390 22.545 1.00 0.00 H new ATOM 0 HG SER A 14 11.846 19.397 21.953 1.00 0.00 H new ATOM 224 N LEU A 15 14.046 20.621 25.466 1.00 0.00 N ATOM 225 CA LEU A 15 14.286 19.939 26.750 1.00 0.00 C ATOM 226 C LEU A 15 14.304 20.893 27.966 1.00 0.00 C ATOM 227 O LEU A 15 14.355 20.442 29.114 1.00 0.00 O ATOM 228 CB LEU A 15 15.618 19.158 26.650 1.00 0.00 C ATOM 229 CG LEU A 15 15.773 18.253 25.409 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.173 17.648 25.387 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.740 17.125 25.383 1.00 0.00 C ATOM 0 H LEU A 15 14.875 20.634 24.873 1.00 0.00 H new ATOM 0 HA LEU A 15 13.450 19.262 26.926 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.439 19.875 26.659 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.724 18.541 27.542 1.00 0.00 H new ATOM 0 HG LEU A 15 15.611 18.877 24.530 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.280 17.010 24.510 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.914 18.447 25.347 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.327 17.055 26.288 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.889 16.516 24.492 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.857 16.504 26.271 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.737 17.551 25.368 1.00 0.00 H new ATOM 243 N GLY A 16 14.261 22.208 27.723 1.00 0.00 N ATOM 244 CA GLY A 16 14.275 23.286 28.713 1.00 0.00 C ATOM 245 C GLY A 16 15.664 23.672 29.232 1.00 0.00 C ATOM 246 O GLY A 16 15.752 24.356 30.251 1.00 0.00 O ATOM 0 H GLY A 16 14.213 22.568 26.770 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.810 24.168 28.273 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.657 22.989 29.560 1.00 0.00 H new ATOM 250 N LEU A 17 16.740 23.224 28.577 1.00 0.00 N ATOM 251 CA LEU A 17 18.126 23.542 28.935 1.00 0.00 C ATOM 252 C LEU A 17 18.755 24.491 27.899 1.00 0.00 C ATOM 253 O LEU A 17 18.188 24.776 26.845 1.00 0.00 O ATOM 254 CB LEU A 17 18.990 22.272 29.149 1.00 0.00 C ATOM 255 CG LEU A 17 18.307 20.914 29.341 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.351 19.824 29.580 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.356 20.808 30.542 1.00 0.00 C ATOM 0 H LEU A 17 16.669 22.614 27.762 1.00 0.00 H new ATOM 0 HA LEU A 17 18.101 24.058 29.895 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.657 22.183 28.291 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.617 22.448 30.023 1.00 0.00 H new ATOM 0 HG LEU A 17 17.732 20.797 28.423 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.851 18.865 29.715 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.021 19.767 28.722 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.927 20.062 30.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.930 19.806 30.581 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.908 21.004 31.461 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.555 21.539 30.437 1.00 0.00 H new ATOM 269 N LEU A 18 19.955 24.960 28.205 1.00 0.00 N ATOM 270 CA LEU A 18 20.812 25.751 27.327 1.00 0.00 C ATOM 271 C LEU A 18 21.700 24.811 26.494 1.00 0.00 C ATOM 272 O LEU A 18 21.957 23.684 26.914 1.00 0.00 O ATOM 273 CB LEU A 18 21.697 26.680 28.179 1.00 0.00 C ATOM 274 CG LEU A 18 20.970 27.722 29.051 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.244 27.159 30.280 1.00 0.00 C ATOM 276 CD2 LEU A 18 22.014 28.699 29.589 1.00 0.00 C ATOM 0 H LEU A 18 20.381 24.793 29.117 1.00 0.00 H new ATOM 0 HA LEU A 18 20.195 26.351 26.658 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.312 26.060 28.832 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.376 27.210 27.511 1.00 0.00 H new ATOM 0 HG LEU A 18 20.216 28.168 28.402 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.766 27.973 30.825 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.487 26.443 29.959 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.963 26.660 30.930 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.525 29.449 30.211 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.748 28.156 30.185 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.516 29.191 28.756 1.00 0.00 H new ATOM 288 N GLY A 19 22.223 25.270 25.356 1.00 0.00 N ATOM 289 CA GLY A 19 23.261 24.545 24.601 1.00 0.00 C ATOM 290 C GLY A 19 24.637 25.209 24.727 1.00 0.00 C ATOM 291 O GLY A 19 24.724 26.435 24.634 1.00 0.00 O ATOM 0 H GLY A 19 21.944 26.152 24.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.320 23.518 24.962 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.977 24.497 23.550 1.00 0.00 H new ATOM 295 N LYS A 20 25.710 24.427 24.919 1.00 0.00 N ATOM 296 CA LYS A 20 27.111 24.897 24.932 1.00 0.00 C ATOM 297 C LYS A 20 28.029 23.972 24.124 1.00 0.00 C ATOM 298 O LYS A 20 28.011 22.751 24.293 1.00 0.00 O ATOM 299 CB LYS A 20 27.630 25.050 26.377 1.00 0.00 C ATOM 300 CG LYS A 20 26.960 26.125 27.233 1.00 0.00 C ATOM 301 CD LYS A 20 27.229 27.533 26.694 1.00 0.00 C ATOM 302 CE LYS A 20 26.551 28.567 27.584 1.00 0.00 C ATOM 303 NZ LYS A 20 27.310 28.883 28.815 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.629 23.422 25.074 1.00 0.00 H new ATOM 0 HA LYS A 20 27.126 25.877 24.454 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.517 24.091 26.883 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.698 25.264 26.335 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.885 25.947 27.264 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.324 26.053 28.258 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.302 27.719 26.658 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.856 27.619 25.673 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.404 29.484 27.013 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.562 28.202 27.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.790 29.592 29.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.429 28.019 29.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.245 29.261 28.559 1.00 0.00 H new ATOM 317 N CYS A 21 28.837 24.560 23.244 1.00 0.00 N ATOM 318 CA CYS A 21 29.869 23.860 22.478 1.00 0.00 C ATOM 319 C CYS A 21 31.064 23.464 23.362 1.00 0.00 C ATOM 320 O CYS A 21 31.378 24.109 24.372 1.00 0.00 O ATOM 321 CB CYS A 21 30.314 24.701 21.268 1.00 0.00 C ATOM 322 SG CYS A 21 29.200 24.653 19.833 1.00 0.00 S ATOM 0 H CYS A 21 28.792 25.558 23.038 1.00 0.00 H new ATOM 0 HA CYS A 21 29.434 22.934 22.102 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.423 25.737 21.588 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.300 24.360 20.953 1.00 0.00 H new ATOM 327 N ILE A 22 31.739 22.396 22.948 1.00 0.00 N ATOM 328 CA ILE A 22 32.887 21.782 23.609 1.00 0.00 C ATOM 329 C ILE A 22 33.845 21.211 22.545 1.00 0.00 C ATOM 330 O ILE A 22 33.810 20.030 22.198 1.00 0.00 O ATOM 331 CB ILE A 22 32.389 20.790 24.695 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.564 20.082 25.401 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.336 19.770 24.208 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.226 19.675 26.842 1.00 0.00 C ATOM 0 H ILE A 22 31.484 21.906 22.090 1.00 0.00 H new ATOM 0 HA ILE A 22 33.486 22.509 24.157 1.00 0.00 H new ATOM 0 HB ILE A 22 31.868 21.415 25.420 1.00 0.00 H new ATOM 0 HG12 ILE A 22 33.844 19.195 24.833 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.431 20.743 25.408 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.049 19.120 25.035 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.457 20.301 23.842 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.758 19.168 23.403 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.087 19.181 27.292 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.973 20.563 27.421 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.377 18.991 26.837 1.00 0.00 H new ATOM 346 N GLY A 23 34.669 22.092 21.970 1.00 0.00 N ATOM 347 CA GLY A 23 35.741 21.771 21.018 1.00 0.00 C ATOM 348 C GLY A 23 35.261 21.554 19.582 1.00 0.00 C ATOM 349 O GLY A 23 35.518 22.368 18.691 1.00 0.00 O ATOM 0 H GLY A 23 34.606 23.092 22.162 1.00 0.00 H new ATOM 0 HA2 GLY A 23 36.473 22.579 21.026 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.255 20.872 21.357 1.00 0.00 H new ATOM 353 N GLU A 24 34.546 20.456 19.361 1.00 0.00 N ATOM 354 CA GLU A 24 34.114 19.977 18.032 1.00 0.00 C ATOM 355 C GLU A 24 32.662 19.460 17.990 1.00 0.00 C ATOM 356 O GLU A 24 32.196 18.989 16.953 1.00 0.00 O ATOM 357 CB GLU A 24 35.121 18.967 17.469 1.00 0.00 C ATOM 358 CG GLU A 24 35.163 17.620 18.182 1.00 0.00 C ATOM 359 CD GLU A 24 35.864 17.666 19.545 1.00 0.00 C ATOM 360 OE1 GLU A 24 35.252 17.200 20.532 1.00 0.00 O ATOM 361 OE2 GLU A 24 37.025 18.137 19.647 1.00 0.00 O1- ATOM 0 H GLU A 24 34.236 19.848 20.119 1.00 0.00 H new ATOM 0 HA GLU A 24 34.104 20.847 17.376 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.889 18.796 16.418 1.00 0.00 H new ATOM 0 HB3 GLU A 24 36.116 19.411 17.508 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.144 17.260 18.320 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.673 16.897 17.545 1.00 0.00 H new ATOM 368 N ALA A 25 31.935 19.565 19.103 1.00 0.00 N ATOM 369 CA ALA A 25 30.561 19.093 19.275 1.00 0.00 C ATOM 370 C ALA A 25 29.838 19.920 20.359 1.00 0.00 C ATOM 371 O ALA A 25 30.484 20.688 21.075 1.00 0.00 O ATOM 372 CB ALA A 25 30.627 17.603 19.635 1.00 0.00 C ATOM 0 H ALA A 25 32.305 20.001 19.947 1.00 0.00 H new ATOM 0 HA ALA A 25 29.986 19.219 18.358 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.617 17.216 19.771 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.120 17.056 18.831 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.191 17.477 20.559 1.00 0.00 H new ATOM 378 N CYS A 26 28.516 19.777 20.493 1.00 0.00 N ATOM 379 CA CYS A 26 27.709 20.539 21.456 1.00 0.00 C ATOM 380 C CYS A 26 26.860 19.647 22.371 1.00 0.00 C ATOM 381 O CYS A 26 26.368 18.596 21.946 1.00 0.00 O ATOM 382 CB CYS A 26 26.857 21.567 20.708 1.00 0.00 C ATOM 383 SG CYS A 26 25.957 22.728 21.770 1.00 0.00 S ATOM 0 H CYS A 26 27.969 19.124 19.932 1.00 0.00 H new ATOM 0 HA CYS A 26 28.393 21.062 22.124 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.503 22.135 20.039 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.138 21.037 20.083 1.00 0.00 H new ATOM 388 N LYS A 27 26.679 20.087 23.621 1.00 0.00 N ATOM 389 CA LYS A 27 25.948 19.372 24.676 1.00 0.00 C ATOM 390 C LYS A 27 25.037 20.322 25.463 1.00 0.00 C ATOM 391 O LYS A 27 25.362 21.497 25.653 1.00 0.00 O ATOM 392 CB LYS A 27 26.969 18.617 25.546 1.00 0.00 C ATOM 393 CG LYS A 27 26.319 17.784 26.661 1.00 0.00 C ATOM 394 CD LYS A 27 27.153 16.559 27.049 1.00 0.00 C ATOM 395 CE LYS A 27 28.552 16.925 27.553 1.00 0.00 C ATOM 396 NZ LYS A 27 29.234 15.737 28.109 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.050 20.982 23.938 1.00 0.00 H new ATOM 0 HA LYS A 27 25.270 18.635 24.245 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.562 17.960 24.910 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.657 19.335 25.992 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.174 18.412 27.540 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.331 17.457 26.336 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.628 15.999 27.823 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.244 15.900 26.186 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.142 17.340 26.735 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.478 17.699 28.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 30.181 16.006 28.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.679 15.358 28.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.322 15.010 27.370 1.00 0.00 H new ATOM 410 N CYS A 28 23.887 19.815 25.899 1.00 0.00 N ATOM 411 CA CYS A 28 22.909 20.581 26.673 1.00 0.00 C ATOM 412 C CYS A 28 23.284 20.699 28.164 1.00 0.00 C ATOM 413 O CYS A 28 23.802 19.747 28.750 1.00 0.00 O ATOM 414 CB CYS A 28 21.515 19.976 26.488 1.00 0.00 C ATOM 415 SG CYS A 28 20.950 19.827 24.778 1.00 0.00 S ATOM 0 H CYS A 28 23.603 18.851 25.724 1.00 0.00 H new ATOM 0 HA CYS A 28 22.908 21.601 26.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.505 18.985 26.943 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.798 20.586 27.037 1.00 0.00 H new ATOM 420 N VAL A 29 22.978 21.840 28.796 1.00 0.00 N ATOM 421 CA VAL A 29 23.264 22.137 30.217 1.00 0.00 C ATOM 422 C VAL A 29 22.124 22.945 30.870 1.00 0.00 C ATOM 423 O VAL A 29 21.611 23.872 30.247 1.00 0.00 O ATOM 424 CB VAL A 29 24.609 22.874 30.412 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.809 22.083 29.884 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.668 24.280 29.797 1.00 0.00 C ATOM 0 H VAL A 29 22.509 22.611 28.321 1.00 0.00 H new ATOM 0 HA VAL A 29 23.340 21.170 30.714 1.00 0.00 H new ATOM 0 HB VAL A 29 24.669 22.971 31.496 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.723 22.654 30.050 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.876 21.130 30.409 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.684 21.902 28.817 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.648 24.718 29.984 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.499 24.214 28.722 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.898 24.907 30.248 1.00 0.00 H new ATOM 436 N PRO A 30 21.693 22.639 32.109 1.00 0.00 N ATOM 437 CA PRO A 30 20.506 23.256 32.731 1.00 0.00 C ATOM 438 C PRO A 30 20.767 24.592 33.454 1.00 0.00 C ATOM 439 O PRO A 30 19.825 25.211 33.945 1.00 0.00 O ATOM 440 CB PRO A 30 20.029 22.194 33.728 1.00 0.00 C ATOM 441 CG PRO A 30 21.331 21.551 34.209 1.00 0.00 C ATOM 442 CD PRO A 30 22.209 21.571 32.958 1.00 0.00 C ATOM 0 HA PRO A 30 19.779 23.524 31.965 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.471 22.638 34.553 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.371 21.465 33.255 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.781 22.114 35.027 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.169 20.536 34.572 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.252 21.752 33.218 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.171 20.612 32.442 1.00 0.00 H new ATOM 450 N TYR A 31 22.037 25.000 33.541 1.00 0.00 N ATOM 451 CA TYR A 31 22.592 26.065 34.393 1.00 0.00 C ATOM 452 C TYR A 31 22.206 27.522 34.043 1.00 0.00 C ATOM 453 O TYR A 31 21.093 27.964 34.422 1.00 0.00 O ATOM 454 CB TYR A 31 24.122 25.850 34.423 1.00 0.00 C ATOM 455 CG TYR A 31 24.625 24.448 34.743 1.00 0.00 C ATOM 456 CD1 TYR A 31 24.164 23.753 35.879 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.595 23.853 33.910 1.00 0.00 C ATOM 458 CE1 TYR A 31 24.665 22.468 36.175 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.095 22.568 34.198 1.00 0.00 C ATOM 460 CZ TYR A 31 25.637 21.876 35.337 1.00 0.00 C ATOM 461 OH TYR A 31 26.142 20.649 35.644 1.00 0.00 O ATOM 462 OXT TYR A 31 23.068 28.286 33.549 1.00 0.00 O1- ATOM 0 H TYR A 31 22.763 24.562 32.974 1.00 0.00 H new ATOM 0 HA TYR A 31 22.136 25.966 35.378 1.00 0.00 H new ATOM 0 HB2 TYR A 31 24.522 26.138 33.451 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.545 26.536 35.157 1.00 0.00 H new ATOM 0 HD1 TYR A 31 23.425 24.205 36.524 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.957 24.387 33.044 1.00 0.00 H new ATOM 0 HE1 TYR A 31 24.305 21.936 37.043 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.828 22.114 33.547 1.00 0.00 H new ATOM 0 HH TYR A 31 26.798 20.386 34.965 1.00 0.00 H new