USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot 140:sc= 0.0517 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 25 GLN : amide:sc= -3.79! C(o=-3.8!,f=-2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.532 6.857 2.066 1.00 0.00 N ATOM 14 CA CYS A 2 10.804 6.280 1.517 1.00 0.00 C ATOM 15 C CYS A 2 10.573 5.334 0.313 1.00 0.00 C ATOM 16 O CYS A 2 9.453 5.087 -0.091 1.00 0.00 O ATOM 17 CB CYS A 2 11.501 5.514 2.658 1.00 0.00 C ATOM 18 SG CYS A 2 10.514 4.262 3.516 1.00 0.00 S ATOM 0 HA CYS A 2 11.420 7.099 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.387 5.028 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.846 6.240 3.395 1.00 0.00 H new ATOM 23 N SER A 3 11.669 4.837 -0.208 1.00 0.00 N ATOM 24 CA SER A 3 11.641 3.903 -1.383 1.00 0.00 C ATOM 25 C SER A 3 11.894 2.475 -0.900 1.00 0.00 C ATOM 26 O SER A 3 12.597 2.284 0.069 1.00 0.00 O ATOM 27 CB SER A 3 12.736 4.305 -2.374 1.00 0.00 C ATOM 28 OG SER A 3 12.177 5.372 -3.121 1.00 0.00 O ATOM 0 H SER A 3 12.605 5.044 0.139 1.00 0.00 H new ATOM 0 HA SER A 3 10.668 3.956 -1.871 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.643 4.618 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.010 3.471 -3.020 1.00 0.00 H new ATOM 0 HG SER A 3 12.860 6.058 -3.272 1.00 0.00 H new ATOM 34 N GLY A 4 11.322 1.523 -1.591 1.00 0.00 N ATOM 35 CA GLY A 4 11.497 0.084 -1.218 1.00 0.00 C ATOM 36 C GLY A 4 12.528 -0.560 -2.149 1.00 0.00 C ATOM 37 O GLY A 4 12.993 0.073 -3.078 1.00 0.00 O ATOM 0 H GLY A 4 10.733 1.682 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.825 0.003 -0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.545 -0.441 -1.293 1.00 0.00 H new ATOM 41 N ARG A 5 12.859 -1.799 -1.883 1.00 0.00 N ATOM 42 CA ARG A 5 13.857 -2.510 -2.742 1.00 0.00 C ATOM 43 C ARG A 5 13.246 -2.715 -4.139 1.00 0.00 C ATOM 44 O ARG A 5 12.576 -3.696 -4.399 1.00 0.00 O ATOM 45 CB ARG A 5 14.200 -3.862 -2.085 1.00 0.00 C ATOM 46 CG ARG A 5 15.263 -4.595 -2.943 1.00 0.00 C ATOM 47 CD ARG A 5 16.094 -5.542 -2.058 1.00 0.00 C ATOM 48 NE ARG A 5 15.177 -6.570 -1.485 1.00 0.00 N ATOM 49 CZ ARG A 5 14.863 -7.629 -2.183 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.934 -7.537 -3.094 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.490 -8.747 -1.945 1.00 0.00 N ATOM 0 H ARG A 5 12.483 -2.348 -1.110 1.00 0.00 H new ATOM 0 HA ARG A 5 14.773 -1.928 -2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.578 -3.703 -1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.303 -4.474 -1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.775 -5.161 -3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.917 -3.868 -3.426 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.880 -6.018 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.585 -4.984 -1.261 1.00 0.00 H new ATOM 0 HE ARG A 5 14.795 -6.446 -0.547 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.463 -6.647 -3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.679 -8.356 -3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.211 -8.784 -1.225 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.259 -9.585 -2.479 1.00 0.00 H new ATOM 65 N GLY A 6 13.515 -1.757 -4.988 1.00 0.00 N ATOM 66 CA GLY A 6 13.003 -1.781 -6.389 1.00 0.00 C ATOM 67 C GLY A 6 12.816 -0.348 -6.905 1.00 0.00 C ATOM 68 O GLY A 6 12.593 -0.146 -8.084 1.00 0.00 O ATOM 0 H GLY A 6 14.082 -0.940 -4.762 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.701 -2.319 -7.031 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.055 -2.317 -6.429 1.00 0.00 H new ATOM 72 N SER A 7 12.911 0.597 -6.002 1.00 0.00 N ATOM 73 CA SER A 7 12.755 2.044 -6.351 1.00 0.00 C ATOM 74 C SER A 7 14.063 2.756 -6.002 1.00 0.00 C ATOM 75 O SER A 7 14.717 2.396 -5.045 1.00 0.00 O ATOM 76 CB SER A 7 11.593 2.635 -5.537 1.00 0.00 C ATOM 77 OG SER A 7 10.440 2.025 -6.099 1.00 0.00 O ATOM 0 H SER A 7 13.095 0.421 -5.014 1.00 0.00 H new ATOM 0 HA SER A 7 12.537 2.169 -7.412 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.690 2.405 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.554 3.721 -5.625 1.00 0.00 H new ATOM 0 HG SER A 7 9.640 2.347 -5.633 1.00 0.00 H new ATOM 83 N ARG A 8 14.407 3.738 -6.794 1.00 0.00 N ATOM 84 CA ARG A 8 15.665 4.515 -6.562 1.00 0.00 C ATOM 85 C ARG A 8 15.447 5.617 -5.525 1.00 0.00 C ATOM 86 O ARG A 8 14.401 5.706 -4.913 1.00 0.00 O ATOM 87 CB ARG A 8 16.122 5.140 -7.896 1.00 0.00 C ATOM 88 CG ARG A 8 14.994 5.965 -8.534 1.00 0.00 C ATOM 89 CD ARG A 8 14.394 5.176 -9.715 1.00 0.00 C ATOM 90 NE ARG A 8 12.969 5.581 -9.866 1.00 0.00 N ATOM 91 CZ ARG A 8 12.646 6.520 -10.716 1.00 0.00 C ATOM 92 NH1 ARG A 8 12.361 6.188 -11.945 1.00 0.00 N ATOM 93 NH2 ARG A 8 12.624 7.758 -10.305 1.00 0.00 N ATOM 0 H ARG A 8 13.864 4.040 -7.603 1.00 0.00 H new ATOM 0 HA ARG A 8 16.430 3.839 -6.181 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.990 5.776 -7.725 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.434 4.353 -8.582 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.222 6.180 -7.795 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.380 6.924 -8.880 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.947 5.383 -10.631 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.468 4.104 -9.533 1.00 0.00 H new ATOM 0 HE ARG A 8 12.247 5.127 -9.307 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.392 5.209 -12.229 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.107 6.908 -12.622 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.856 7.978 -9.336 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.375 8.506 -10.952 1.00 0.00 H new ATOM 107 N CYS A 9 16.467 6.422 -5.374 1.00 0.00 N ATOM 108 CA CYS A 9 16.435 7.551 -4.409 1.00 0.00 C ATOM 109 C CYS A 9 16.499 8.919 -5.136 1.00 0.00 C ATOM 110 O CYS A 9 17.251 9.059 -6.083 1.00 0.00 O ATOM 111 CB CYS A 9 17.625 7.405 -3.457 1.00 0.00 C ATOM 112 SG CYS A 9 19.264 7.304 -4.216 1.00 0.00 S ATOM 0 H CYS A 9 17.340 6.338 -5.894 1.00 0.00 H new ATOM 0 HA CYS A 9 15.497 7.521 -3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.619 8.253 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.472 6.508 -2.856 1.00 0.00 H new ATOM 147 N GLN A 12 14.247 8.583 -0.432 1.00 0.00 N ATOM 148 CA GLN A 12 15.420 7.924 0.216 1.00 0.00 C ATOM 149 C GLN A 12 15.021 6.488 0.543 1.00 0.00 C ATOM 150 O GLN A 12 13.935 6.270 1.040 1.00 0.00 O ATOM 151 CB GLN A 12 15.793 8.690 1.506 1.00 0.00 C ATOM 152 CG GLN A 12 14.572 8.812 2.461 1.00 0.00 C ATOM 153 CD GLN A 12 14.690 10.107 3.271 1.00 0.00 C ATOM 154 OE1 GLN A 12 14.359 11.177 2.803 1.00 0.00 O ATOM 155 NE2 GLN A 12 15.157 10.052 4.489 1.00 0.00 N ATOM 0 HA GLN A 12 16.287 7.929 -0.445 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.607 8.174 2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.158 9.685 1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.645 8.812 1.887 1.00 0.00 H new ATOM 0 HG3 GLN A 12 14.532 7.953 3.131 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.437 9.156 4.888 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.242 10.905 5.042 1.00 0.00 H new ATOM 164 N CYS A 13 15.880 5.545 0.258 1.00 0.00 N ATOM 165 CA CYS A 13 15.512 4.134 0.565 1.00 0.00 C ATOM 166 C CYS A 13 15.214 3.965 2.058 1.00 0.00 C ATOM 167 O CYS A 13 15.911 4.485 2.909 1.00 0.00 O ATOM 168 CB CYS A 13 16.657 3.212 0.165 1.00 0.00 C ATOM 169 SG CYS A 13 17.657 3.643 -1.280 1.00 0.00 S ATOM 0 H CYS A 13 16.798 5.685 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 13 14.616 3.876 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.329 3.130 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.238 2.221 -0.007 1.00 0.00 H new ATOM 174 N CYS A 14 14.161 3.231 2.297 1.00 0.00 N ATOM 175 CA CYS A 14 13.679 2.934 3.676 1.00 0.00 C ATOM 176 C CYS A 14 14.765 2.303 4.559 1.00 0.00 C ATOM 177 O CYS A 14 15.834 1.959 4.091 1.00 0.00 O ATOM 178 CB CYS A 14 12.473 1.987 3.568 1.00 0.00 C ATOM 179 SG CYS A 14 11.062 2.554 2.588 1.00 0.00 S ATOM 0 H CYS A 14 13.593 2.809 1.562 1.00 0.00 H new ATOM 0 HA CYS A 14 13.400 3.873 4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.821 1.044 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.120 1.773 4.577 1.00 0.00 H new ATOM 184 N MET A 15 14.440 2.171 5.819 1.00 0.00 N ATOM 185 CA MET A 15 15.386 1.575 6.806 1.00 0.00 C ATOM 186 C MET A 15 15.865 0.186 6.354 1.00 0.00 C ATOM 187 O MET A 15 15.072 -0.660 5.987 1.00 0.00 O ATOM 188 CB MET A 15 14.668 1.479 8.168 1.00 0.00 C ATOM 189 CG MET A 15 15.647 1.021 9.265 1.00 0.00 C ATOM 190 SD MET A 15 15.060 1.101 10.975 1.00 0.00 S ATOM 191 CE MET A 15 15.542 2.808 11.337 1.00 0.00 C ATOM 0 H MET A 15 13.543 2.457 6.211 1.00 0.00 H new ATOM 0 HA MET A 15 16.269 2.209 6.888 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.245 2.449 8.432 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.837 0.777 8.099 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.935 -0.009 9.054 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.550 1.627 9.188 1.00 0.00 H new ATOM 0 HE1 MET A 15 15.262 3.056 12.361 1.00 0.00 H new ATOM 0 HE2 MET A 15 16.620 2.914 11.220 1.00 0.00 H new ATOM 0 HE3 MET A 15 15.034 3.483 10.649 1.00 0.00 H new ATOM 201 N GLY A 16 17.162 0.018 6.399 1.00 0.00 N ATOM 202 CA GLY A 16 17.806 -1.261 6.000 1.00 0.00 C ATOM 203 C GLY A 16 18.299 -1.204 4.552 1.00 0.00 C ATOM 204 O GLY A 16 19.226 -1.903 4.195 1.00 0.00 O ATOM 0 H GLY A 16 17.816 0.738 6.705 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.644 -1.472 6.664 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.096 -2.080 6.113 1.00 0.00 H new ATOM 208 N LEU A 17 17.670 -0.373 3.757 1.00 0.00 N ATOM 209 CA LEU A 17 18.060 -0.234 2.329 1.00 0.00 C ATOM 210 C LEU A 17 19.134 0.843 2.103 1.00 0.00 C ATOM 211 O LEU A 17 19.405 1.677 2.943 1.00 0.00 O ATOM 212 CB LEU A 17 16.852 0.171 1.455 1.00 0.00 C ATOM 213 CG LEU A 17 15.665 -0.823 1.433 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.655 -0.350 0.378 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.084 -2.269 1.103 1.00 0.00 C ATOM 0 H LEU A 17 16.893 0.221 4.046 1.00 0.00 H new ATOM 0 HA LEU A 17 18.449 -1.213 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.485 1.137 1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.200 0.312 0.432 1.00 0.00 H new ATOM 0 HG LEU A 17 15.235 -0.836 2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.811 -1.039 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.300 0.648 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.136 -0.323 -0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.204 -2.912 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.552 -2.297 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.793 -2.622 1.852 1.00 0.00 H new ATOM 227 N ARG A 18 19.697 0.744 0.929 1.00 0.00 N ATOM 228 CA ARG A 18 20.762 1.653 0.426 1.00 0.00 C ATOM 229 C ARG A 18 20.504 1.785 -1.073 1.00 0.00 C ATOM 230 O ARG A 18 20.044 0.853 -1.701 1.00 0.00 O ATOM 231 CB ARG A 18 22.147 1.053 0.633 1.00 0.00 C ATOM 232 CG ARG A 18 22.101 -0.476 0.500 1.00 0.00 C ATOM 233 CD ARG A 18 23.505 -1.035 0.212 1.00 0.00 C ATOM 234 NE ARG A 18 23.335 -2.386 -0.399 1.00 0.00 N ATOM 235 CZ ARG A 18 24.374 -3.089 -0.767 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.347 -2.516 -1.422 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.395 -4.356 -0.461 1.00 0.00 N ATOM 0 H ARG A 18 19.441 0.020 0.258 1.00 0.00 H new ATOM 0 HA ARG A 18 20.737 2.607 0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.841 1.466 -0.099 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.524 1.326 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.710 -0.915 1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.420 -0.757 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.049 -0.375 -0.463 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.087 -1.101 1.131 1.00 0.00 H new ATOM 0 HE ARG A 18 22.397 -2.765 -0.531 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.295 -1.522 -1.645 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.159 -3.062 -1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.616 -4.770 0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.191 -4.933 -0.733 1.00 0.00 H new ATOM 251 N CYS A 19 20.819 2.937 -1.588 1.00 0.00 N ATOM 252 CA CYS A 19 20.614 3.209 -3.047 1.00 0.00 C ATOM 253 C CYS A 19 21.740 2.597 -3.903 1.00 0.00 C ATOM 254 O CYS A 19 22.874 3.030 -3.825 1.00 0.00 O ATOM 255 CB CYS A 19 20.548 4.735 -3.242 1.00 0.00 C ATOM 256 SG CYS A 19 19.531 5.341 -4.608 1.00 0.00 S ATOM 0 H CYS A 19 21.215 3.715 -1.060 1.00 0.00 H new ATOM 0 HA CYS A 19 19.685 2.744 -3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.176 5.179 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.564 5.103 -3.386 1.00 0.00 H new ATOM 261 N GLY A 20 21.393 1.608 -4.693 1.00 0.00 N ATOM 262 CA GLY A 20 22.397 0.931 -5.576 1.00 0.00 C ATOM 263 C GLY A 20 22.285 1.346 -7.043 1.00 0.00 C ATOM 264 O GLY A 20 21.243 1.798 -7.476 1.00 0.00 O ATOM 0 H GLY A 20 20.446 1.237 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.400 1.159 -5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.269 -0.149 -5.500 1.00 0.00 H new ATOM 268 N ARG A 21 23.379 1.156 -7.744 1.00 0.00 N ATOM 269 CA ARG A 21 23.520 1.479 -9.199 1.00 0.00 C ATOM 270 C ARG A 21 23.567 2.992 -9.482 1.00 0.00 C ATOM 271 O ARG A 21 23.795 3.775 -8.579 1.00 0.00 O ATOM 272 CB ARG A 21 22.339 0.774 -9.931 1.00 0.00 C ATOM 273 CG ARG A 21 22.706 0.421 -11.400 1.00 0.00 C ATOM 274 CD ARG A 21 21.785 1.172 -12.395 1.00 0.00 C ATOM 275 NE ARG A 21 20.668 0.276 -12.819 1.00 0.00 N ATOM 276 CZ ARG A 21 20.872 -0.681 -13.686 1.00 0.00 C ATOM 277 NH1 ARG A 21 21.329 -0.386 -14.872 1.00 0.00 N ATOM 278 NH2 ARG A 21 20.610 -1.909 -13.334 1.00 0.00 N ATOM 0 H ARG A 21 24.229 0.766 -7.337 1.00 0.00 H new ATOM 0 HA ARG A 21 24.477 1.113 -9.570 1.00 0.00 H new ATOM 0 HB2 ARG A 21 22.068 -0.135 -9.394 1.00 0.00 H new ATOM 0 HB3 ARG A 21 21.464 1.423 -9.920 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.746 0.683 -11.592 1.00 0.00 H new ATOM 0 HG3 ARG A 21 22.614 -0.654 -11.554 1.00 0.00 H new ATOM 0 HD2 ARG A 21 21.385 2.072 -11.928 1.00 0.00 H new ATOM 0 HD3 ARG A 21 22.358 1.492 -13.265 1.00 0.00 H new ATOM 0 HE ARG A 21 19.736 0.412 -12.428 1.00 0.00 H new ATOM 0 HH11 ARG A 21 21.524 0.585 -15.116 1.00 0.00 H new ATOM 0 HH12 ARG A 21 21.491 -1.126 -15.555 1.00 0.00 H new ATOM 0 HH21 ARG A 21 20.254 -2.107 -12.399 1.00 0.00 H new ATOM 0 HH22 ARG A 21 20.761 -2.672 -13.994 1.00 0.00 H new ATOM 292 N GLY A 22 23.353 3.356 -10.723 1.00 0.00 N ATOM 293 CA GLY A 22 23.374 4.792 -11.148 1.00 0.00 C ATOM 294 C GLY A 22 22.170 5.134 -12.030 1.00 0.00 C ATOM 295 O GLY A 22 21.497 6.122 -11.803 1.00 0.00 O ATOM 0 H GLY A 22 23.159 2.700 -11.479 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.375 5.433 -10.267 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.295 4.998 -11.693 1.00 0.00 H new ATOM 299 N ASN A 23 21.937 4.306 -13.017 1.00 0.00 N ATOM 300 CA ASN A 23 20.786 4.541 -13.942 1.00 0.00 C ATOM 301 C ASN A 23 20.396 3.245 -14.688 1.00 0.00 C ATOM 302 O ASN A 23 21.262 2.602 -15.246 1.00 0.00 O ATOM 303 CB ASN A 23 21.176 5.631 -14.970 1.00 0.00 C ATOM 304 CG ASN A 23 19.996 6.592 -15.159 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.088 7.772 -14.888 1.00 0.00 O ATOM 306 ND2 ASN A 23 18.868 6.125 -15.622 1.00 0.00 N ATOM 0 H ASN A 23 22.494 3.477 -13.223 1.00 0.00 H new ATOM 0 HA ASN A 23 19.928 4.866 -13.353 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.053 6.177 -14.623 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.442 5.171 -15.922 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.073 6.750 -15.753 1.00 0.00 H new ATOM 0 HD22 ASN A 23 18.782 5.135 -15.852 1.00 0.00 H new ATOM 313 N PRO A 24 19.131 2.871 -14.688 1.00 0.00 N ATOM 314 CA PRO A 24 18.081 3.377 -13.764 1.00 0.00 C ATOM 315 C PRO A 24 18.350 2.816 -12.360 1.00 0.00 C ATOM 316 O PRO A 24 18.179 1.634 -12.127 1.00 0.00 O ATOM 317 CB PRO A 24 16.753 2.903 -14.347 1.00 0.00 C ATOM 318 CG PRO A 24 17.091 1.833 -15.426 1.00 0.00 C ATOM 319 CD PRO A 24 18.616 1.871 -15.659 1.00 0.00 C ATOM 0 HA PRO A 24 18.070 4.463 -13.669 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.118 2.480 -13.568 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.205 3.736 -14.787 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.779 0.843 -15.094 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.557 2.042 -16.353 1.00 0.00 H new ATOM 0 HD2 PRO A 24 19.065 0.892 -15.492 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.851 2.159 -16.684 1.00 0.00 H new ATOM 327 N GLN A 25 18.771 3.684 -11.473 1.00 0.00 N ATOM 328 CA GLN A 25 19.074 3.292 -10.068 1.00 0.00 C ATOM 329 C GLN A 25 17.968 2.480 -9.389 1.00 0.00 C ATOM 330 O GLN A 25 16.822 2.501 -9.797 1.00 0.00 O ATOM 331 CB GLN A 25 19.350 4.584 -9.262 1.00 0.00 C ATOM 332 CG GLN A 25 20.836 4.640 -8.879 1.00 0.00 C ATOM 333 CD GLN A 25 21.005 5.184 -7.457 1.00 0.00 C ATOM 334 OE1 GLN A 25 20.438 6.197 -7.100 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.774 4.546 -6.618 1.00 0.00 N ATOM 0 H GLN A 25 18.920 4.673 -11.674 1.00 0.00 H new ATOM 0 HA GLN A 25 19.942 2.633 -10.093 1.00 0.00 H new ATOM 0 HB2 GLN A 25 19.083 5.459 -9.854 1.00 0.00 H new ATOM 0 HB3 GLN A 25 18.731 4.605 -8.365 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.273 3.644 -8.948 1.00 0.00 H new ATOM 0 HG3 GLN A 25 21.375 5.274 -9.583 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.253 3.695 -6.911 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.896 4.899 -5.669 1.00 0.00 H new ATOM 344 N LYS A 26 18.377 1.777 -8.364 1.00 0.00 N ATOM 345 CA LYS A 26 17.416 0.931 -7.590 1.00 0.00 C ATOM 346 C LYS A 26 17.960 0.580 -6.198 1.00 0.00 C ATOM 347 O LYS A 26 19.065 0.083 -6.087 1.00 0.00 O ATOM 348 CB LYS A 26 17.139 -0.368 -8.389 1.00 0.00 C ATOM 349 CG LYS A 26 15.677 -0.767 -8.213 1.00 0.00 C ATOM 350 CD LYS A 26 15.389 -2.065 -9.009 1.00 0.00 C ATOM 351 CE LYS A 26 15.922 -3.290 -8.230 1.00 0.00 C ATOM 352 NZ LYS A 26 15.142 -4.504 -8.598 1.00 0.00 N ATOM 0 H LYS A 26 19.340 1.752 -8.028 1.00 0.00 H new ATOM 0 HA LYS A 26 16.495 1.496 -7.448 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.361 -0.213 -9.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.791 -1.169 -8.040 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.457 -0.921 -7.157 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.027 0.036 -8.561 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.317 -2.168 -9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.862 -2.013 -9.990 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.977 -3.443 -8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.847 -3.110 -7.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.506 -5.323 -8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.140 -4.357 -8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.235 -4.680 -9.619 1.00 0.00 H new ATOM 366 N CYS A 27 17.186 0.851 -5.173 1.00 0.00 N ATOM 367 CA CYS A 27 17.634 0.533 -3.791 1.00 0.00 C ATOM 368 C CYS A 27 17.605 -0.981 -3.555 1.00 0.00 C ATOM 369 O CYS A 27 16.793 -1.693 -4.113 1.00 0.00 O ATOM 370 CB CYS A 27 16.713 1.196 -2.747 1.00 0.00 C ATOM 371 SG CYS A 27 16.492 2.992 -2.796 1.00 0.00 S ATOM 0 H CYS A 27 16.263 1.279 -5.240 1.00 0.00 H new ATOM 0 HA CYS A 27 18.649 0.914 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.727 0.739 -2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.094 0.937 -1.759 1.00 0.00 H new ATOM 376 N ILE A 28 18.516 -1.399 -2.721 1.00 0.00 N ATOM 377 CA ILE A 28 18.683 -2.827 -2.326 1.00 0.00 C ATOM 378 C ILE A 28 18.915 -2.786 -0.816 1.00 0.00 C ATOM 379 O ILE A 28 18.760 -1.742 -0.217 1.00 0.00 O ATOM 380 CB ILE A 28 19.905 -3.425 -3.036 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.148 -2.518 -2.759 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.598 -3.618 -4.544 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.366 -1.476 -3.817 1.00 0.00 C ATOM 0 H ILE A 28 19.187 -0.774 -2.274 1.00 0.00 H new ATOM 0 HA ILE A 28 17.822 -3.439 -2.594 1.00 0.00 H new ATOM 0 HB ILE A 28 20.138 -4.416 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.023 -2.027 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.037 -3.144 -2.686 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.470 -4.043 -5.041 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.750 -4.293 -4.659 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.358 -2.654 -4.993 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.243 -0.880 -3.566 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.521 -1.962 -4.780 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.492 -0.828 -3.875 1.00 0.00 H new ATOM 395 N GLY A 29 19.292 -3.896 -0.245 1.00 0.00 N ATOM 396 CA GLY A 29 19.533 -3.946 1.222 1.00 0.00 C ATOM 397 C GLY A 29 21.019 -3.923 1.572 1.00 0.00 C ATOM 398 O GLY A 29 21.823 -4.596 0.958 1.00 0.00 O ATOM 0 H GLY A 29 19.444 -4.777 -0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.038 -3.099 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.081 -4.850 1.631 1.00 0.00 H new ATOM 402 N ALA A 30 21.322 -3.134 2.571 1.00 0.00 N ATOM 403 CA ALA A 30 22.728 -2.983 3.057 1.00 0.00 C ATOM 404 C ALA A 30 23.034 -4.203 3.928 1.00 0.00 C ATOM 405 O ALA A 30 24.093 -4.796 3.842 1.00 0.00 O ATOM 406 CB ALA A 30 22.840 -1.695 3.886 1.00 0.00 C ATOM 0 H ALA A 30 20.638 -2.575 3.082 1.00 0.00 H new ATOM 0 HA ALA A 30 23.433 -2.920 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.863 -1.580 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.573 -0.839 3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.163 -1.751 4.738 1.00 0.00 H new ATOM 412 N HIS A 31 22.060 -4.524 4.742 1.00 0.00 N ATOM 413 CA HIS A 31 22.167 -5.689 5.673 1.00 0.00 C ATOM 414 C HIS A 31 21.667 -6.961 4.965 1.00 0.00 C ATOM 415 O HIS A 31 21.119 -7.861 5.574 1.00 0.00 O ATOM 416 CB HIS A 31 21.320 -5.361 6.932 1.00 0.00 C ATOM 417 CG HIS A 31 22.173 -5.579 8.185 1.00 0.00 C ATOM 418 ND1 HIS A 31 23.038 -4.736 8.644 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.230 -6.643 9.067 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.590 -5.218 9.712 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.116 -6.402 10.013 1.00 0.00 N ATOM 0 H HIS A 31 21.177 -4.017 4.801 1.00 0.00 H new ATOM 0 HA HIS A 31 23.200 -5.869 5.971 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.970 -4.329 6.891 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.435 -5.997 6.965 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.635 -7.541 8.992 1.00 0.00 H new ATOM 0 HE1 HIS A 31 24.349 -4.706 10.285 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.373 -7.000 10.798 1.00 0.00 H new