USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 23 SER OG : rot 80:sc= 0.0105 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.204 K(o=0.43,f=-0.16) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -135:sc= 0.213 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.264) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.0115 X(o=-0.012,f=-0.012) USER MOD Single : A 18 SER OG : rot 42:sc= 0.145 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0192) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.584 3.096 -2.344 1.00 0.00 N ATOM 19 CA CYS A 2 21.303 2.612 -2.841 1.00 0.00 C ATOM 20 C CYS A 2 21.296 1.085 -2.986 1.00 0.00 C ATOM 21 O CYS A 2 22.318 0.476 -3.307 1.00 0.00 O ATOM 22 CB CYS A 2 20.961 3.320 -4.160 1.00 0.00 C ATOM 23 SG CYS A 2 21.986 2.907 -5.596 1.00 0.00 S ATOM 0 HA CYS A 2 20.528 2.852 -2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.923 3.096 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.024 4.396 -3.995 1.00 0.00 H new ATOM 28 N LYS A 3 20.129 0.480 -2.734 1.00 0.00 N ATOM 29 CA LYS A 3 19.921 -0.961 -2.807 1.00 0.00 C ATOM 30 C LYS A 3 19.785 -1.386 -4.271 1.00 0.00 C ATOM 31 O LYS A 3 18.863 -0.960 -4.965 1.00 0.00 O ATOM 32 CB LYS A 3 18.674 -1.347 -1.994 1.00 0.00 C ATOM 33 CG LYS A 3 18.906 -1.334 -0.476 1.00 0.00 C ATOM 34 CD LYS A 3 19.720 -2.540 0.011 1.00 0.00 C ATOM 35 CE LYS A 3 19.888 -2.467 1.530 1.00 0.00 C ATOM 36 NZ LYS A 3 20.617 -3.638 2.045 1.00 0.00 N ATOM 0 H LYS A 3 19.289 0.994 -2.469 1.00 0.00 H new ATOM 0 HA LYS A 3 20.778 -1.481 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.864 -0.658 -2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.347 -2.342 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.425 -0.416 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.943 -1.322 0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.217 -3.467 -0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.697 -2.551 -0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.425 -1.556 1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.908 -2.409 2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.715 -3.559 3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.091 -4.504 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.561 -3.678 1.610 1.00 0.00 H new ATOM 50 N GLY A 4 20.714 -2.237 -4.727 1.00 0.00 N ATOM 51 CA GLY A 4 20.733 -2.788 -6.073 1.00 0.00 C ATOM 52 C GLY A 4 19.645 -3.843 -6.280 1.00 0.00 C ATOM 53 O GLY A 4 18.860 -4.138 -5.379 1.00 0.00 O ATOM 0 H GLY A 4 21.489 -2.564 -4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.598 -1.983 -6.795 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.709 -3.232 -6.269 1.00 0.00 H new ATOM 57 N PHE A 5 19.601 -4.397 -7.497 1.00 0.00 N ATOM 58 CA PHE A 5 18.612 -5.339 -7.959 1.00 0.00 C ATOM 59 C PHE A 5 18.632 -6.626 -7.130 1.00 0.00 C ATOM 60 O PHE A 5 19.664 -7.290 -7.019 1.00 0.00 O ATOM 61 CB PHE A 5 18.917 -5.608 -9.434 1.00 0.00 C ATOM 62 CG PHE A 5 17.989 -6.619 -10.051 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.603 -6.377 -10.058 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.506 -7.827 -10.554 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.729 -7.352 -10.553 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.631 -8.796 -11.062 1.00 0.00 C ATOM 67 CZ PHE A 5 16.250 -8.552 -11.053 1.00 0.00 C ATOM 0 H PHE A 5 20.296 -4.180 -8.212 1.00 0.00 H new ATOM 0 HA PHE A 5 17.607 -4.933 -7.845 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.848 -4.673 -9.990 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.944 -5.960 -9.529 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.215 -5.442 -9.683 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.571 -8.006 -10.549 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.663 -7.180 -10.549 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.017 -9.724 -11.458 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.576 -9.303 -11.439 1.00 0.00 H new ATOM 77 N GLY A 6 17.469 -6.956 -6.554 1.00 0.00 N ATOM 78 CA GLY A 6 17.252 -8.133 -5.733 1.00 0.00 C ATOM 79 C GLY A 6 17.898 -8.003 -4.353 1.00 0.00 C ATOM 80 O GLY A 6 18.436 -8.989 -3.850 1.00 0.00 O ATOM 0 H GLY A 6 16.630 -6.385 -6.656 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.181 -8.300 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.658 -9.008 -6.241 1.00 0.00 H new ATOM 84 N LYS A 7 17.827 -6.806 -3.747 1.00 0.00 N ATOM 85 CA LYS A 7 18.326 -6.528 -2.404 1.00 0.00 C ATOM 86 C LYS A 7 17.223 -5.893 -1.559 1.00 0.00 C ATOM 87 O LYS A 7 16.470 -5.044 -2.037 1.00 0.00 O ATOM 88 CB LYS A 7 19.572 -5.636 -2.442 1.00 0.00 C ATOM 89 CG LYS A 7 20.706 -6.259 -3.268 1.00 0.00 C ATOM 90 CD LYS A 7 22.008 -5.478 -3.063 1.00 0.00 C ATOM 91 CE LYS A 7 23.131 -6.028 -3.950 1.00 0.00 C ATOM 92 NZ LYS A 7 22.894 -5.752 -5.378 1.00 0.00 N ATOM 0 H LYS A 7 17.410 -5.990 -4.194 1.00 0.00 H new ATOM 0 HA LYS A 7 18.620 -7.472 -1.946 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.309 -4.665 -2.863 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.921 -5.459 -1.425 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.849 -7.299 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.437 -6.259 -4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.843 -4.425 -3.292 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.307 -5.534 -2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 7 24.080 -5.586 -3.648 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.218 -7.104 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 22.890 -6.647 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 21.975 -5.278 -5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.649 -5.136 -5.743 1.00 0.00 H new ATOM 106 N SER A 8 17.142 -6.344 -0.301 1.00 0.00 N ATOM 107 CA SER A 8 16.059 -6.047 0.629 1.00 0.00 C ATOM 108 C SER A 8 16.007 -4.552 0.946 1.00 0.00 C ATOM 109 O SER A 8 16.944 -4.002 1.526 1.00 0.00 O ATOM 110 CB SER A 8 16.236 -6.872 1.909 1.00 0.00 C ATOM 111 OG SER A 8 16.118 -8.252 1.635 1.00 0.00 O ATOM 0 H SER A 8 17.857 -6.947 0.106 1.00 0.00 H new ATOM 0 HA SER A 8 15.111 -6.318 0.164 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.212 -6.666 2.348 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.487 -6.577 2.644 1.00 0.00 H new ATOM 0 HG SER A 8 16.236 -8.761 2.464 1.00 0.00 H new ATOM 117 N CYS A 9 14.906 -3.907 0.536 1.00 0.00 N ATOM 118 CA CYS A 9 14.704 -2.470 0.680 1.00 0.00 C ATOM 119 C CYS A 9 14.263 -2.082 2.095 1.00 0.00 C ATOM 120 O CYS A 9 13.857 -2.921 2.901 1.00 0.00 O ATOM 121 CB CYS A 9 13.658 -1.985 -0.334 1.00 0.00 C ATOM 122 SG CYS A 9 11.934 -2.400 0.067 1.00 0.00 S ATOM 0 H CYS A 9 14.122 -4.382 0.089 1.00 0.00 H new ATOM 0 HA CYS A 9 15.664 -1.989 0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.741 -0.902 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.899 -2.408 -1.309 1.00 0.00 H new ATOM 127 N VAL A 10 14.277 -0.766 2.329 1.00 0.00 N ATOM 128 CA VAL A 10 13.431 -0.083 3.296 1.00 0.00 C ATOM 129 C VAL A 10 12.014 -0.064 2.699 1.00 0.00 C ATOM 130 O VAL A 10 11.859 0.505 1.616 1.00 0.00 O ATOM 131 CB VAL A 10 13.955 1.356 3.505 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.934 2.259 4.221 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.258 1.335 4.314 1.00 0.00 C ATOM 0 H VAL A 10 14.901 -0.131 1.831 1.00 0.00 H new ATOM 0 HA VAL A 10 13.432 -0.583 4.264 1.00 0.00 H new ATOM 0 HB VAL A 10 14.132 1.771 2.513 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.353 3.258 4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.022 2.318 3.628 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.703 1.841 5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.616 2.355 4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.075 0.878 5.287 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.010 0.757 3.777 1.00 0.00 H new ATOM 143 N PRO A 11 10.995 -0.660 3.357 1.00 0.00 N ATOM 144 CA PRO A 11 9.594 -0.566 2.953 1.00 0.00 C ATOM 145 C PRO A 11 9.126 0.896 2.892 1.00 0.00 C ATOM 146 O PRO A 11 8.803 1.517 3.905 1.00 0.00 O ATOM 147 CB PRO A 11 8.791 -1.412 3.951 1.00 0.00 C ATOM 148 CG PRO A 11 9.833 -2.364 4.525 1.00 0.00 C ATOM 149 CD PRO A 11 11.105 -1.522 4.523 1.00 0.00 C ATOM 0 HA PRO A 11 9.445 -0.949 1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.339 -0.795 4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.981 -1.951 3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.569 -2.693 5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.941 -3.260 3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.190 -0.936 5.438 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.993 -2.151 4.464 1.00 0.00 H new ATOM 157 N GLY A 12 9.141 1.435 1.670 1.00 0.00 N ATOM 158 CA GLY A 12 8.877 2.830 1.355 1.00 0.00 C ATOM 159 C GLY A 12 9.519 3.266 0.030 1.00 0.00 C ATOM 160 O GLY A 12 9.282 4.398 -0.390 1.00 0.00 O ATOM 0 H GLY A 12 9.348 0.880 0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.800 2.990 1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.254 3.459 2.162 1.00 0.00 H new ATOM 164 N LYS A 13 10.323 2.393 -0.610 1.00 0.00 N ATOM 165 CA LYS A 13 11.111 2.650 -1.813 1.00 0.00 C ATOM 166 C LYS A 13 12.139 3.766 -1.571 1.00 0.00 C ATOM 167 O LYS A 13 12.518 4.486 -2.496 1.00 0.00 O ATOM 168 CB LYS A 13 10.198 2.913 -3.032 1.00 0.00 C ATOM 169 CG LYS A 13 9.146 1.818 -3.273 1.00 0.00 C ATOM 170 CD LYS A 13 8.194 2.219 -4.404 1.00 0.00 C ATOM 171 CE LYS A 13 7.197 1.089 -4.668 1.00 0.00 C ATOM 172 NZ LYS A 13 6.233 1.454 -5.718 1.00 0.00 N ATOM 0 H LYS A 13 10.440 1.437 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 13 11.684 1.754 -2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.689 3.867 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.818 3.009 -3.923 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.641 0.880 -3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.579 1.644 -2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.661 3.131 -4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.761 2.435 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.736 0.189 -4.964 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.662 0.852 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.572 0.666 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.702 2.299 -5.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.742 1.656 -6.602 1.00 0.00 H new ATOM 186 N ASN A 14 12.587 3.893 -0.312 1.00 0.00 N ATOM 187 CA ASN A 14 13.496 4.932 0.146 1.00 0.00 C ATOM 188 C ASN A 14 14.940 4.694 -0.326 1.00 0.00 C ATOM 189 O ASN A 14 15.728 5.640 -0.334 1.00 0.00 O ATOM 190 CB ASN A 14 13.408 5.041 1.679 1.00 0.00 C ATOM 191 CG ASN A 14 14.185 6.238 2.232 1.00 0.00 C ATOM 192 OD1 ASN A 14 13.865 7.385 1.925 1.00 0.00 O ATOM 193 ND2 ASN A 14 15.206 5.974 3.053 1.00 0.00 N ATOM 0 H ASN A 14 12.312 3.251 0.431 1.00 0.00 H new ATOM 0 HA ASN A 14 13.191 5.880 -0.298 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.362 5.125 1.974 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.793 4.125 2.127 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.752 6.739 3.450 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.439 5.008 3.283 1.00 0.00 H new ATOM 200 N GLU A 15 15.286 3.450 -0.705 1.00 0.00 N ATOM 201 CA GLU A 15 16.666 3.026 -0.936 1.00 0.00 C ATOM 202 C GLU A 15 16.956 2.606 -2.375 1.00 0.00 C ATOM 203 O GLU A 15 18.066 2.874 -2.827 1.00 0.00 O ATOM 204 CB GLU A 15 17.055 1.898 0.031 1.00 0.00 C ATOM 205 CG GLU A 15 17.185 2.366 1.487 1.00 0.00 C ATOM 206 CD GLU A 15 18.294 3.405 1.668 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.475 3.005 1.569 1.00 0.00 O ATOM 208 OE2 GLU A 15 17.942 4.583 1.897 1.00 0.00 O ATOM 0 H GLU A 15 14.603 2.708 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 15 17.279 3.907 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.307 1.107 -0.024 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.002 1.464 -0.290 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.236 2.790 1.816 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.388 1.506 2.126 1.00 0.00 H new ATOM 215 N CYS A 16 16.026 1.933 -3.075 1.00 0.00 N ATOM 216 CA CYS A 16 16.305 1.297 -4.364 1.00 0.00 C ATOM 217 C CYS A 16 16.863 2.292 -5.394 1.00 0.00 C ATOM 218 O CYS A 16 16.354 3.407 -5.516 1.00 0.00 O ATOM 219 CB CYS A 16 15.050 0.603 -4.900 1.00 0.00 C ATOM 220 SG CYS A 16 14.382 -0.733 -3.874 1.00 0.00 S ATOM 0 H CYS A 16 15.063 1.818 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 16 17.078 0.547 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.272 1.355 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.276 0.198 -5.887 1.00 0.00 H new ATOM 225 N CYS A 17 17.926 1.877 -6.106 1.00 0.00 N ATOM 226 CA CYS A 17 18.684 2.695 -7.058 1.00 0.00 C ATOM 227 C CYS A 17 17.834 3.173 -8.247 1.00 0.00 C ATOM 228 O CYS A 17 16.683 2.770 -8.417 1.00 0.00 O ATOM 229 CB CYS A 17 19.898 1.909 -7.587 1.00 0.00 C ATOM 230 SG CYS A 17 21.080 1.254 -6.378 1.00 0.00 S ATOM 0 H CYS A 17 18.291 0.928 -6.028 1.00 0.00 H new ATOM 0 HA CYS A 17 19.013 3.579 -6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.523 1.071 -8.175 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.445 2.559 -8.270 1.00 0.00 H new ATOM 235 N SER A 18 18.433 4.036 -9.080 1.00 0.00 N ATOM 236 CA SER A 18 17.848 4.534 -10.320 1.00 0.00 C ATOM 237 C SER A 18 17.631 3.388 -11.320 1.00 0.00 C ATOM 238 O SER A 18 18.584 2.801 -11.833 1.00 0.00 O ATOM 239 CB SER A 18 18.716 5.662 -10.899 1.00 0.00 C ATOM 240 OG SER A 18 20.053 5.263 -11.123 1.00 0.00 O ATOM 0 H SER A 18 19.363 4.413 -8.899 1.00 0.00 H new ATOM 0 HA SER A 18 16.865 4.955 -10.108 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.281 6.003 -11.838 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.704 6.511 -10.215 1.00 0.00 H new ATOM 0 HG SER A 18 20.065 4.360 -11.505 1.00 0.00 H new ATOM 246 N GLY A 19 16.351 3.075 -11.563 1.00 0.00 N ATOM 247 CA GLY A 19 15.883 2.010 -12.443 1.00 0.00 C ATOM 248 C GLY A 19 15.369 0.796 -11.662 1.00 0.00 C ATOM 249 O GLY A 19 15.326 -0.300 -12.218 1.00 0.00 O ATOM 0 H GLY A 19 15.582 3.585 -11.128 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.087 2.393 -13.081 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.696 1.700 -13.099 1.00 0.00 H new ATOM 253 N LEU A 20 14.975 1.002 -10.395 1.00 0.00 N ATOM 254 CA LEU A 20 14.453 -0.006 -9.479 1.00 0.00 C ATOM 255 C LEU A 20 13.294 0.581 -8.664 1.00 0.00 C ATOM 256 O LEU A 20 13.143 1.798 -8.544 1.00 0.00 O ATOM 257 CB LEU A 20 15.551 -0.490 -8.517 1.00 0.00 C ATOM 258 CG LEU A 20 16.755 -1.196 -9.165 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.863 -1.384 -8.126 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.378 -2.568 -9.735 1.00 0.00 C ATOM 0 H LEU A 20 15.017 1.927 -9.967 1.00 0.00 H new ATOM 0 HA LEU A 20 14.101 -0.852 -10.069 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.918 0.369 -7.955 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.100 -1.172 -7.797 1.00 0.00 H new ATOM 0 HG LEU A 20 17.098 -0.566 -9.986 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.714 -1.884 -8.588 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.176 -0.411 -7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.489 -1.991 -7.301 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.258 -3.030 -10.183 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.002 -3.204 -8.934 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.606 -2.447 -10.495 1.00 0.00 H new ATOM 272 N THR A 21 12.483 -0.322 -8.102 1.00 0.00 N ATOM 273 CA THR A 21 11.311 -0.022 -7.290 1.00 0.00 C ATOM 274 C THR A 21 11.010 -1.240 -6.412 1.00 0.00 C ATOM 275 O THR A 21 10.964 -2.368 -6.908 1.00 0.00 O ATOM 276 CB THR A 21 10.120 0.377 -8.191 1.00 0.00 C ATOM 277 OG1 THR A 21 9.019 0.729 -7.383 1.00 0.00 O ATOM 278 CG2 THR A 21 9.654 -0.689 -9.195 1.00 0.00 C ATOM 0 H THR A 21 12.637 -1.325 -8.209 1.00 0.00 H new ATOM 0 HA THR A 21 11.498 0.832 -6.639 1.00 0.00 H new ATOM 0 HB THR A 21 10.492 1.210 -8.787 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.263 0.984 -7.953 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.815 -0.302 -9.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.474 -0.938 -9.868 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.342 -1.584 -8.657 1.00 0.00 H new ATOM 286 N CYS A 22 10.836 -1.017 -5.102 1.00 0.00 N ATOM 287 CA CYS A 22 10.646 -2.104 -4.155 1.00 0.00 C ATOM 288 C CYS A 22 9.257 -2.734 -4.288 1.00 0.00 C ATOM 289 O CYS A 22 8.239 -2.053 -4.160 1.00 0.00 O ATOM 290 CB CYS A 22 10.915 -1.665 -2.716 1.00 0.00 C ATOM 291 SG CYS A 22 11.168 -3.114 -1.664 1.00 0.00 S ATOM 0 H CYS A 22 10.824 -0.088 -4.681 1.00 0.00 H new ATOM 0 HA CYS A 22 11.382 -2.868 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.795 -1.022 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.076 -1.077 -2.344 1.00 0.00 H new ATOM 296 N SER A 23 9.251 -4.054 -4.517 1.00 0.00 N ATOM 297 CA SER A 23 8.081 -4.918 -4.535 1.00 0.00 C ATOM 298 C SER A 23 7.310 -4.842 -3.215 1.00 0.00 C ATOM 299 O SER A 23 7.916 -4.807 -2.144 1.00 0.00 O ATOM 300 CB SER A 23 8.566 -6.352 -4.758 1.00 0.00 C ATOM 301 OG SER A 23 7.484 -7.230 -4.987 1.00 0.00 O ATOM 0 H SER A 23 10.112 -4.567 -4.704 1.00 0.00 H new ATOM 0 HA SER A 23 7.408 -4.598 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.246 -6.380 -5.609 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.131 -6.687 -3.888 1.00 0.00 H new ATOM 0 HG SER A 23 7.190 -7.151 -5.918 1.00 0.00 H new ATOM 307 N ASN A 24 5.975 -4.858 -3.304 1.00 0.00 N ATOM 308 CA ASN A 24 5.089 -5.013 -2.158 1.00 0.00 C ATOM 309 C ASN A 24 5.233 -6.416 -1.550 1.00 0.00 C ATOM 310 O ASN A 24 5.391 -6.537 -0.336 1.00 0.00 O ATOM 311 CB ASN A 24 3.643 -4.727 -2.591 1.00 0.00 C ATOM 312 CG ASN A 24 2.660 -4.888 -1.431 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.682 -4.105 -0.483 1.00 0.00 O ATOM 314 ND2 ASN A 24 1.798 -5.906 -1.501 1.00 0.00 N ATOM 0 H ASN A 24 5.478 -4.762 -4.190 1.00 0.00 H new ATOM 0 HA ASN A 24 5.365 -4.298 -1.383 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.576 -3.713 -2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.365 -5.403 -3.399 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.125 -6.057 -0.750 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.813 -6.533 -2.306 1.00 0.00 H new ATOM 321 N LYS A 25 5.158 -7.463 -2.388 1.00 0.00 N ATOM 322 CA LYS A 25 5.195 -8.861 -1.976 1.00 0.00 C ATOM 323 C LYS A 25 6.574 -9.238 -1.417 1.00 0.00 C ATOM 324 O LYS A 25 6.671 -9.627 -0.253 1.00 0.00 O ATOM 325 CB LYS A 25 4.792 -9.747 -3.170 1.00 0.00 C ATOM 326 CG LYS A 25 4.654 -11.229 -2.782 1.00 0.00 C ATOM 327 CD LYS A 25 4.276 -12.079 -4.000 1.00 0.00 C ATOM 328 CE LYS A 25 4.172 -13.551 -3.595 1.00 0.00 C ATOM 329 NZ LYS A 25 3.826 -14.403 -4.745 1.00 0.00 N ATOM 0 H LYS A 25 5.068 -7.349 -3.398 1.00 0.00 H new ATOM 0 HA LYS A 25 4.482 -9.022 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.846 -9.392 -3.579 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.537 -9.649 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.593 -11.588 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.895 -11.337 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.326 -11.738 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.024 -11.960 -4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.120 -13.880 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.417 -13.663 -2.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.763 -15.394 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.910 -14.104 -5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.560 -14.314 -5.476 1.00 0.00 H new ATOM 343 N HIS A 26 7.619 -9.152 -2.254 1.00 0.00 N ATOM 344 CA HIS A 26 8.961 -9.643 -1.953 1.00 0.00 C ATOM 345 C HIS A 26 9.716 -8.757 -0.952 1.00 0.00 C ATOM 346 O HIS A 26 10.621 -9.258 -0.284 1.00 0.00 O ATOM 347 CB HIS A 26 9.768 -9.771 -3.254 1.00 0.00 C ATOM 348 CG HIS A 26 9.210 -10.773 -4.235 1.00 0.00 C ATOM 349 ND1 HIS A 26 8.071 -10.631 -4.995 1.00 0.00 N ATOM 350 CD2 HIS A 26 9.758 -11.986 -4.557 1.00 0.00 C ATOM 351 CE1 HIS A 26 7.940 -11.737 -5.746 1.00 0.00 C ATOM 352 NE2 HIS A 26 8.945 -12.598 -5.517 1.00 0.00 N ATOM 0 H HIS A 26 7.547 -8.728 -3.179 1.00 0.00 H new ATOM 0 HA HIS A 26 8.846 -10.619 -1.482 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.814 -8.795 -3.737 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.791 -10.053 -3.007 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.664 -12.400 -4.140 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.133 -11.911 -6.442 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.086 -13.509 -5.953 1.00 0.00 H new ATOM 360 N LYS A 27 9.367 -7.461 -0.867 1.00 0.00 N ATOM 361 CA LYS A 27 10.111 -6.425 -0.148 1.00 0.00 C ATOM 362 C LYS A 27 11.597 -6.424 -0.546 1.00 0.00 C ATOM 363 O LYS A 27 12.482 -6.379 0.310 1.00 0.00 O ATOM 364 CB LYS A 27 9.873 -6.518 1.376 1.00 0.00 C ATOM 365 CG LYS A 27 8.414 -6.326 1.825 1.00 0.00 C ATOM 366 CD LYS A 27 7.870 -4.923 1.517 1.00 0.00 C ATOM 367 CE LYS A 27 6.498 -4.732 2.164 1.00 0.00 C ATOM 368 NZ LYS A 27 5.902 -3.441 1.785 1.00 0.00 N ATOM 0 H LYS A 27 8.526 -7.098 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 27 9.725 -5.451 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.218 -7.492 1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.490 -5.768 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.787 -7.069 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.343 -6.510 2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.563 -4.167 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.794 -4.784 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.835 -5.543 1.862 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.594 -4.786 3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.030 -3.288 2.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.576 -2.675 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.679 -3.447 0.769 1.00 0.00 H new ATOM 382 N TRP A 28 11.851 -6.442 -1.864 1.00 0.00 N ATOM 383 CA TRP A 28 13.167 -6.237 -2.457 1.00 0.00 C ATOM 384 C TRP A 28 13.059 -5.384 -3.726 1.00 0.00 C ATOM 385 O TRP A 28 11.991 -5.266 -4.323 1.00 0.00 O ATOM 386 CB TRP A 28 13.893 -7.577 -2.675 1.00 0.00 C ATOM 387 CG TRP A 28 13.530 -8.488 -3.819 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.509 -8.372 -4.701 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.236 -9.702 -4.225 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.536 -9.406 -5.608 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.588 -10.259 -5.367 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.375 -10.380 -3.740 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.048 -11.426 -5.997 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.848 -11.549 -4.366 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.187 -12.072 -5.491 1.00 0.00 C ATOM 0 H TRP A 28 11.122 -6.604 -2.559 1.00 0.00 H new ATOM 0 HA TRP A 28 13.788 -5.674 -1.760 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.955 -7.351 -2.774 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.774 -8.155 -1.759 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.776 -7.579 -4.693 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.861 -9.525 -6.364 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.893 -9.995 -2.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.532 -11.822 -6.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.725 -12.047 -3.979 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.555 -12.970 -5.965 1.00 0.00 H new ATOM 406 N CYS A 29 14.179 -4.775 -4.126 1.00 0.00 N ATOM 407 CA CYS A 29 14.263 -3.943 -5.318 1.00 0.00 C ATOM 408 C CYS A 29 14.129 -4.804 -6.577 1.00 0.00 C ATOM 409 O CYS A 29 14.740 -5.867 -6.676 1.00 0.00 O ATOM 410 CB CYS A 29 15.586 -3.182 -5.303 1.00 0.00 C ATOM 411 SG CYS A 29 15.853 -2.147 -3.837 1.00 0.00 S ATOM 0 H CYS A 29 15.062 -4.850 -3.621 1.00 0.00 H new ATOM 0 HA CYS A 29 13.445 -3.223 -5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.403 -3.900 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.636 -2.550 -6.190 1.00 0.00 H new ATOM 416 N LYS A 30 13.305 -4.345 -7.528 1.00 0.00 N ATOM 417 CA LYS A 30 13.105 -4.983 -8.826 1.00 0.00 C ATOM 418 C LYS A 30 12.838 -3.935 -9.911 1.00 0.00 C ATOM 419 O LYS A 30 12.366 -2.840 -9.619 1.00 0.00 O ATOM 420 CB LYS A 30 12.010 -6.060 -8.760 1.00 0.00 C ATOM 421 CG LYS A 30 10.659 -5.577 -8.207 1.00 0.00 C ATOM 422 CD LYS A 30 9.557 -6.636 -8.356 1.00 0.00 C ATOM 423 CE LYS A 30 9.924 -7.971 -7.695 1.00 0.00 C ATOM 424 NZ LYS A 30 8.804 -8.924 -7.751 1.00 0.00 N ATOM 0 H LYS A 30 12.748 -3.499 -7.408 1.00 0.00 H new ATOM 0 HA LYS A 30 14.025 -5.499 -9.101 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.854 -6.460 -9.762 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.367 -6.883 -8.140 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.771 -5.318 -7.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.359 -4.668 -8.728 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.634 -6.259 -7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.359 -6.802 -9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.793 -8.399 -8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.206 -7.799 -6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.692 -9.383 -6.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.929 -8.417 -7.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.998 -9.646 -8.474 1.00 0.00 H new ATOM 438 N VAL A 31 13.191 -4.280 -11.157 1.00 0.00 N ATOM 439 CA VAL A 31 13.379 -3.343 -12.263 1.00 0.00 C ATOM 440 C VAL A 31 12.108 -2.533 -12.561 1.00 0.00 C ATOM 441 O VAL A 31 11.093 -3.083 -12.990 1.00 0.00 O ATOM 442 CB VAL A 31 13.921 -4.061 -13.522 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.483 -3.025 -14.507 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.043 -5.069 -13.216 1.00 0.00 C ATOM 0 H VAL A 31 13.358 -5.249 -11.427 1.00 0.00 H new ATOM 0 HA VAL A 31 14.134 -2.622 -11.950 1.00 0.00 H new ATOM 0 HB VAL A 31 13.078 -4.609 -13.942 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.864 -3.534 -15.392 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.692 -2.333 -14.798 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.292 -2.471 -14.031 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.376 -5.535 -14.143 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.881 -4.551 -12.749 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.668 -5.836 -12.538 1.00 0.00 H new ATOM 454 N LEU A 32 12.202 -1.215 -12.333 1.00 0.00 N ATOM 455 CA LEU A 32 11.196 -0.214 -12.678 1.00 0.00 C ATOM 456 C LEU A 32 11.000 -0.131 -14.193 1.00 0.00 C ATOM 457 O LEU A 32 9.870 -0.151 -14.680 1.00 0.00 O ATOM 458 CB LEU A 32 11.634 1.141 -12.085 1.00 0.00 C ATOM 459 CG LEU A 32 10.765 2.357 -12.464 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.319 2.214 -11.965 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.394 3.627 -11.870 1.00 0.00 C ATOM 0 H LEU A 32 13.020 -0.805 -11.883 1.00 0.00 H new ATOM 0 HA LEU A 32 10.232 -0.496 -12.256 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.646 1.053 -10.999 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.658 1.339 -12.400 1.00 0.00 H new ATOM 0 HG LEU A 32 10.729 2.420 -13.552 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.745 3.094 -12.255 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.868 1.325 -12.406 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.316 2.121 -10.879 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.785 4.492 -12.134 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.444 3.535 -10.785 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.400 3.756 -12.270 1.00 0.00 H new