USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 235 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 1 GLU N :NH3+ -162:sc= 0.00674 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.652 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.765 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= -0.32 (180deg=-2.32!) USER MOD Single : A 15 ASN : amide:sc= -7.99! C(o=-8!,f=-15!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0338 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -13:sc= 0.61 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.198 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.963 5.047 4.534 1.00 15.00 N ATOM 2 CA GLU A 1 5.274 3.670 5.015 1.00 15.00 C ATOM 3 C GLU A 1 4.179 2.698 4.570 1.00 15.00 C ATOM 4 O GLU A 1 3.413 2.980 3.671 1.00 15.00 O ATOM 5 CB GLU A 1 5.303 3.780 6.539 1.00 15.00 C ATOM 6 CG GLU A 1 6.627 3.223 7.064 1.00 15.00 C ATOM 7 CD GLU A 1 7.790 3.951 6.388 1.00 15.00 C ATOM 8 OE1 GLU A 1 8.219 4.962 6.918 1.00 15.00 O ATOM 9 OE2 GLU A 1 8.231 3.484 5.351 1.00 15.00 O ATOM 0 H1 GLU A 1 5.825 5.628 4.565 1.00 15.00 H new ATOM 0 H2 GLU A 1 4.610 5.002 3.557 1.00 15.00 H new ATOM 0 H3 GLU A 1 4.237 5.472 5.145 1.00 15.00 H new ATOM 0 HA GLU A 1 6.216 3.295 4.615 1.00 15.00 H new ATOM 0 HB2 GLU A 1 5.188 4.821 6.842 1.00 15.00 H new ATOM 0 HB3 GLU A 1 4.467 3.229 6.970 1.00 15.00 H new ATOM 0 HG2 GLU A 1 6.684 3.350 8.145 1.00 15.00 H new ATOM 0 HG3 GLU A 1 6.688 2.153 6.865 1.00 15.00 H new ATOM 18 N VAL A 2 4.100 1.555 5.194 1.00 15.00 N ATOM 19 CA VAL A 2 3.053 0.567 4.805 1.00 15.00 C ATOM 20 C VAL A 2 2.572 -0.208 6.033 1.00 15.00 C ATOM 21 O VAL A 2 3.108 -1.242 6.379 1.00 15.00 O ATOM 22 CB VAL A 2 3.740 -0.361 3.797 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.040 -1.725 3.772 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.661 0.269 2.408 1.00 15.00 C ATOM 0 H VAL A 2 4.713 1.262 5.955 1.00 15.00 H new ATOM 0 HA VAL A 2 2.170 1.042 4.376 1.00 15.00 H new ATOM 0 HB VAL A 2 4.781 -0.501 4.089 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.537 -2.376 3.052 1.00 15.00 H new ATOM 0 HG12 VAL A 2 3.088 -2.177 4.763 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.997 -1.594 3.483 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.147 -0.385 1.684 1.00 15.00 H new ATOM 0 HG22 VAL A 2 2.616 0.405 2.129 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.163 1.236 2.418 1.00 15.00 H new ATOM 34 N THR A 3 1.554 0.277 6.684 1.00 15.00 N ATOM 35 CA THR A 3 1.024 -0.438 7.878 1.00 15.00 C ATOM 36 C THR A 3 -0.157 -1.315 7.455 1.00 15.00 C ATOM 37 O THR A 3 -0.932 -1.771 8.271 1.00 15.00 O ATOM 38 CB THR A 3 0.568 0.663 8.837 1.00 15.00 C ATOM 39 OG1 THR A 3 -0.598 1.288 8.318 1.00 15.00 O ATOM 40 CG2 THR A 3 1.680 1.702 8.992 1.00 15.00 C ATOM 0 H THR A 3 1.065 1.139 6.441 1.00 15.00 H new ATOM 0 HA THR A 3 1.764 -1.088 8.346 1.00 15.00 H new ATOM 0 HB THR A 3 0.344 0.227 9.811 1.00 15.00 H new ATOM 0 HG1 THR A 3 -0.892 1.993 8.932 1.00 15.00 H new ATOM 0 HG21 THR A 3 1.353 2.486 9.676 1.00 15.00 H new ATOM 0 HG22 THR A 3 2.574 1.222 9.391 1.00 15.00 H new ATOM 0 HG23 THR A 3 1.907 2.140 8.020 1.00 15.00 H new ATOM 48 N CYS A 4 -0.292 -1.547 6.178 1.00 15.00 N ATOM 49 CA CYS A 4 -1.416 -2.391 5.678 1.00 15.00 C ATOM 50 C CYS A 4 -1.070 -3.875 5.869 1.00 15.00 C ATOM 51 O CYS A 4 0.019 -4.220 6.285 1.00 15.00 O ATOM 52 CB CYS A 4 -1.547 -1.989 4.192 1.00 15.00 C ATOM 53 SG CYS A 4 -1.683 -3.436 3.098 1.00 15.00 S ATOM 0 H CYS A 4 0.331 -1.187 5.455 1.00 15.00 H new ATOM 0 HA CYS A 4 -2.357 -2.243 6.207 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -2.425 -1.356 4.065 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -0.681 -1.395 3.900 1.00 15.00 H new ATOM 58 N GLU A 5 -1.985 -4.755 5.565 1.00 15.00 N ATOM 59 CA GLU A 5 -1.702 -6.209 5.725 1.00 15.00 C ATOM 60 C GLU A 5 -0.761 -6.677 4.614 1.00 15.00 C ATOM 61 O GLU A 5 -0.985 -6.396 3.453 1.00 15.00 O ATOM 62 CB GLU A 5 -3.064 -6.896 5.602 1.00 15.00 C ATOM 63 CG GLU A 5 -2.969 -8.321 6.151 1.00 15.00 C ATOM 64 CD GLU A 5 -4.374 -8.875 6.389 1.00 15.00 C ATOM 65 OE1 GLU A 5 -4.929 -8.599 7.440 1.00 15.00 O ATOM 66 OE2 GLU A 5 -4.873 -9.568 5.517 1.00 15.00 O ATOM 0 H GLU A 5 -2.915 -4.530 5.213 1.00 15.00 H new ATOM 0 HA GLU A 5 -1.219 -6.439 6.675 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -3.818 -6.333 6.152 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -3.380 -6.917 4.559 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -2.431 -8.957 5.448 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -2.403 -8.325 7.083 1.00 15.00 H new ATOM 73 N PRO A 6 0.265 -7.381 5.006 1.00 15.00 N ATOM 74 CA PRO A 6 1.254 -7.893 4.027 1.00 15.00 C ATOM 75 C PRO A 6 0.606 -8.946 3.124 1.00 15.00 C ATOM 76 O PRO A 6 0.258 -10.025 3.560 1.00 15.00 O ATOM 77 CB PRO A 6 2.347 -8.499 4.907 1.00 15.00 C ATOM 78 CG PRO A 6 1.663 -8.819 6.195 1.00 15.00 C ATOM 79 CD PRO A 6 0.597 -7.773 6.380 1.00 15.00 C ATOM 0 HA PRO A 6 1.643 -7.127 3.357 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.772 -9.393 4.451 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.168 -7.798 5.058 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.227 -9.817 6.166 1.00 15.00 H new ATOM 0 HG3 PRO A 6 2.370 -8.804 7.025 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -0.271 -8.172 6.905 1.00 15.00 H new ATOM 0 HD3 PRO A 6 0.961 -6.927 6.963 1.00 15.00 H new ATOM 87 N GLY A 7 0.433 -8.633 1.867 1.00 15.00 N ATOM 88 CA GLY A 7 -0.202 -9.605 0.933 1.00 15.00 C ATOM 89 C GLY A 7 -1.709 -9.350 0.884 1.00 15.00 C ATOM 90 O GLY A 7 -2.503 -10.208 1.214 1.00 15.00 O ATOM 0 H GLY A 7 0.705 -7.744 1.447 1.00 15.00 H new ATOM 0 HA2 GLY A 7 0.228 -9.503 -0.063 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -0.005 -10.625 1.263 1.00 15.00 H new ATOM 94 N THR A 8 -2.113 -8.175 0.478 1.00 15.00 N ATOM 95 CA THR A 8 -3.575 -7.873 0.416 1.00 15.00 C ATOM 96 C THR A 8 -3.865 -6.805 -0.638 1.00 15.00 C ATOM 97 O THR A 8 -4.895 -6.833 -1.272 1.00 15.00 O ATOM 98 CB THR A 8 -3.933 -7.373 1.817 1.00 15.00 C ATOM 99 OG1 THR A 8 -4.047 -8.482 2.697 1.00 15.00 O ATOM 100 CG2 THR A 8 -5.264 -6.617 1.777 1.00 15.00 C ATOM 0 H THR A 8 -1.498 -7.415 0.188 1.00 15.00 H new ATOM 0 HA THR A 8 -4.163 -8.746 0.132 1.00 15.00 H new ATOM 0 HB THR A 8 -3.150 -6.701 2.170 1.00 15.00 H new ATOM 0 HG1 THR A 8 -3.669 -9.279 2.270 1.00 15.00 H new ATOM 0 HG21 THR A 8 -5.512 -6.264 2.778 1.00 15.00 H new ATOM 0 HG22 THR A 8 -5.178 -5.765 1.103 1.00 15.00 H new ATOM 0 HG23 THR A 8 -6.050 -7.283 1.422 1.00 15.00 H new ATOM 108 N THR A 9 -2.968 -5.872 -0.827 1.00 15.00 N ATOM 109 CA THR A 9 -3.187 -4.797 -1.843 1.00 15.00 C ATOM 110 C THR A 9 -4.196 -3.763 -1.328 1.00 15.00 C ATOM 111 O THR A 9 -5.137 -4.089 -0.631 1.00 15.00 O ATOM 112 CB THR A 9 -3.683 -5.523 -3.113 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.018 -4.983 -4.245 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.198 -5.360 -3.296 1.00 15.00 C ATOM 0 H THR A 9 -2.087 -5.808 -0.318 1.00 15.00 H new ATOM 0 HA THR A 9 -2.277 -4.235 -2.054 1.00 15.00 H new ATOM 0 HB THR A 9 -3.464 -6.586 -3.008 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.327 -5.440 -5.055 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.514 -5.883 -4.199 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.716 -5.780 -2.434 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.442 -4.301 -3.386 1.00 15.00 H new ATOM 122 N PHE A 10 -3.996 -2.516 -1.666 1.00 15.00 N ATOM 123 CA PHE A 10 -4.928 -1.451 -1.198 1.00 15.00 C ATOM 124 C PHE A 10 -4.482 -0.090 -1.740 1.00 15.00 C ATOM 125 O PHE A 10 -3.341 0.095 -2.114 1.00 15.00 O ATOM 126 CB PHE A 10 -4.814 -1.471 0.326 1.00 15.00 C ATOM 127 CG PHE A 10 -3.432 -1.014 0.726 1.00 15.00 C ATOM 128 CD1 PHE A 10 -2.343 -1.884 0.593 1.00 15.00 C ATOM 129 CD2 PHE A 10 -3.240 0.281 1.222 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.060 -1.458 0.958 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.956 0.706 1.586 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.867 -0.164 1.454 1.00 15.00 C ATOM 0 H PHE A 10 -3.224 -2.190 -2.248 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.950 -1.617 -1.538 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.568 -0.819 0.768 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.001 -2.476 0.704 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -2.492 -2.882 0.209 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -4.081 0.951 1.324 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -0.219 -2.128 0.857 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.806 1.705 1.968 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.123 0.164 1.735 1.00 15.00 H new ATOM 142 N LYS A 11 -5.368 0.867 -1.777 1.00 15.00 N ATOM 143 CA LYS A 11 -4.985 2.214 -2.287 1.00 15.00 C ATOM 144 C LYS A 11 -4.520 3.098 -1.125 1.00 15.00 C ATOM 145 O LYS A 11 -5.061 3.047 -0.039 1.00 15.00 O ATOM 146 CB LYS A 11 -6.256 2.776 -2.921 1.00 15.00 C ATOM 147 CG LYS A 11 -5.965 4.159 -3.505 1.00 15.00 C ATOM 148 CD LYS A 11 -6.469 5.233 -2.542 1.00 15.00 C ATOM 149 CE LYS A 11 -7.881 5.662 -2.946 1.00 15.00 C ATOM 150 NZ LYS A 11 -8.626 5.782 -1.662 1.00 15.00 N ATOM 0 H LYS A 11 -6.339 0.775 -1.477 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.164 2.171 -3.003 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -6.612 2.106 -3.704 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -7.048 2.844 -2.175 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -4.894 4.278 -3.671 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -6.452 4.266 -4.474 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -6.473 4.849 -1.522 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -5.799 6.092 -2.556 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -7.867 6.609 -3.485 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -8.344 4.927 -3.605 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -9.606 6.073 -1.855 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -8.628 4.863 -1.174 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -8.166 6.493 -1.059 1.00 15.00 H new ATOM 164 N ASP A 12 -3.515 3.904 -1.340 1.00 15.00 N ATOM 165 CA ASP A 12 -3.017 4.783 -0.242 1.00 15.00 C ATOM 166 C ASP A 12 -2.893 6.226 -0.730 1.00 15.00 C ATOM 167 O ASP A 12 -3.305 7.157 -0.065 1.00 15.00 O ATOM 168 CB ASP A 12 -1.643 4.220 0.120 1.00 15.00 C ATOM 169 CG ASP A 12 -1.056 5.018 1.286 1.00 15.00 C ATOM 170 OD1 ASP A 12 -1.354 6.197 1.381 1.00 15.00 O ATOM 171 OD2 ASP A 12 -0.318 4.436 2.065 1.00 15.00 O ATOM 0 H ASP A 12 -3.018 3.992 -2.226 1.00 15.00 H new ATOM 0 HA ASP A 12 -3.693 4.797 0.613 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -1.729 3.168 0.392 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -0.978 4.273 -0.742 1.00 15.00 H new ATOM 176 N LYS A 13 -2.325 6.418 -1.885 1.00 15.00 N ATOM 177 CA LYS A 13 -2.167 7.800 -2.422 1.00 15.00 C ATOM 178 C LYS A 13 -2.784 7.892 -3.824 1.00 15.00 C ATOM 179 O LYS A 13 -3.980 8.046 -3.972 1.00 15.00 O ATOM 180 CB LYS A 13 -0.655 8.030 -2.463 1.00 15.00 C ATOM 181 CG LYS A 13 -0.083 7.886 -1.053 1.00 15.00 C ATOM 182 CD LYS A 13 0.717 9.139 -0.694 1.00 15.00 C ATOM 183 CE LYS A 13 2.156 8.986 -1.193 1.00 15.00 C ATOM 184 NZ LYS A 13 2.683 7.786 -0.484 1.00 15.00 N ATOM 0 H LYS A 13 -1.961 5.677 -2.484 1.00 15.00 H new ATOM 0 HA LYS A 13 -2.670 8.551 -1.814 1.00 15.00 H new ATOM 0 HB2 LYS A 13 -0.184 7.311 -3.134 1.00 15.00 H new ATOM 0 HB3 LYS A 13 -0.437 9.023 -2.856 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -0.890 7.740 -0.335 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.557 7.005 -0.997 1.00 15.00 H new ATOM 0 HD2 LYS A 13 0.256 10.019 -1.144 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.709 9.292 0.385 1.00 15.00 H new ATOM 0 HE2 LYS A 13 2.187 8.851 -2.274 1.00 15.00 H new ATOM 0 HE3 LYS A 13 2.749 9.872 -0.965 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 3.668 7.957 -0.197 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.104 7.599 0.359 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.646 6.963 -1.119 1.00 15.00 H new ATOM 198 N CYS A 14 -1.987 7.791 -4.855 1.00 15.00 N ATOM 199 CA CYS A 14 -2.545 7.864 -6.235 1.00 15.00 C ATOM 200 C CYS A 14 -2.379 6.511 -6.924 1.00 15.00 C ATOM 201 O CYS A 14 -2.510 6.390 -8.127 1.00 15.00 O ATOM 202 CB CYS A 14 -1.720 8.941 -6.939 1.00 15.00 C ATOM 203 SG CYS A 14 -2.493 10.554 -6.666 1.00 15.00 S ATOM 0 H CYS A 14 -0.977 7.661 -4.800 1.00 15.00 H new ATOM 0 HA CYS A 14 -3.608 8.103 -6.250 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -0.700 8.943 -6.555 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -1.659 8.730 -8.007 1.00 15.00 H new ATOM 208 N ASN A 15 -2.091 5.491 -6.163 1.00 15.00 N ATOM 209 CA ASN A 15 -1.916 4.134 -6.756 1.00 15.00 C ATOM 210 C ASN A 15 -2.366 3.074 -5.745 1.00 15.00 C ATOM 211 O ASN A 15 -3.057 3.370 -4.791 1.00 15.00 O ATOM 212 CB ASN A 15 -0.412 3.970 -7.071 1.00 15.00 C ATOM 213 CG ASN A 15 0.383 5.236 -6.715 1.00 15.00 C ATOM 214 OD1 ASN A 15 0.142 6.295 -7.260 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.331 5.167 -5.822 1.00 15.00 N ATOM 0 H ASN A 15 -1.969 5.539 -5.151 1.00 15.00 H new ATOM 0 HA ASN A 15 -2.512 4.015 -7.661 1.00 15.00 H new ATOM 0 HB2 ASN A 15 -0.014 3.121 -6.515 1.00 15.00 H new ATOM 0 HB3 ASN A 15 -0.284 3.745 -8.130 1.00 15.00 H new ATOM 0 HD21 ASN A 15 1.868 6.001 -5.583 1.00 15.00 H new ATOM 0 HD22 ASN A 15 1.536 4.279 -5.363 1.00 15.00 H new ATOM 222 N THR A 16 -1.983 1.843 -5.943 1.00 15.00 N ATOM 223 CA THR A 16 -2.395 0.773 -4.985 1.00 15.00 C ATOM 224 C THR A 16 -1.175 -0.044 -4.555 1.00 15.00 C ATOM 225 O THR A 16 -0.411 -0.504 -5.376 1.00 15.00 O ATOM 226 CB THR A 16 -3.373 -0.104 -5.765 1.00 15.00 C ATOM 227 OG1 THR A 16 -4.617 0.568 -5.884 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.570 -1.424 -5.022 1.00 15.00 C ATOM 0 H THR A 16 -1.405 1.530 -6.723 1.00 15.00 H new ATOM 0 HA THR A 16 -2.845 1.180 -4.080 1.00 15.00 H new ATOM 0 HB THR A 16 -2.975 -0.304 -6.760 1.00 15.00 H new ATOM 0 HG1 THR A 16 -5.245 0.007 -6.386 1.00 15.00 H new ATOM 0 HG21 THR A 16 -4.267 -2.053 -5.576 1.00 15.00 H new ATOM 0 HG22 THR A 16 -2.613 -1.937 -4.931 1.00 15.00 H new ATOM 0 HG23 THR A 16 -3.971 -1.226 -4.028 1.00 15.00 H new ATOM 236 N CYS A 17 -0.987 -0.230 -3.274 1.00 15.00 N ATOM 237 CA CYS A 17 0.189 -1.016 -2.793 1.00 15.00 C ATOM 238 C CYS A 17 -0.209 -2.464 -2.500 1.00 15.00 C ATOM 239 O CYS A 17 -1.002 -2.732 -1.622 1.00 15.00 O ATOM 240 CB CYS A 17 0.631 -0.316 -1.509 1.00 15.00 C ATOM 241 SG CYS A 17 1.783 1.027 -1.903 1.00 15.00 S ATOM 0 H CYS A 17 -1.597 0.129 -2.540 1.00 15.00 H new ATOM 0 HA CYS A 17 0.984 -1.056 -3.538 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.238 0.081 -0.983 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.109 -1.032 -0.840 1.00 15.00 H new ATOM 246 N ARG A 18 0.345 -3.397 -3.227 1.00 15.00 N ATOM 247 CA ARG A 18 0.010 -4.834 -2.997 1.00 15.00 C ATOM 248 C ARG A 18 0.360 -5.248 -1.562 1.00 15.00 C ATOM 249 O ARG A 18 -0.031 -6.299 -1.095 1.00 15.00 O ATOM 250 CB ARG A 18 0.880 -5.595 -3.996 1.00 15.00 C ATOM 251 CG ARG A 18 0.904 -7.077 -3.624 1.00 15.00 C ATOM 252 CD ARG A 18 -0.520 -7.635 -3.672 1.00 15.00 C ATOM 253 NE ARG A 18 -0.383 -8.986 -4.281 1.00 15.00 N ATOM 254 CZ ARG A 18 -1.288 -9.415 -5.119 1.00 15.00 C ATOM 255 NH1 ARG A 18 -1.808 -8.596 -5.993 1.00 15.00 N ATOM 256 NH2 ARG A 18 -1.671 -10.663 -5.084 1.00 15.00 N ATOM 0 H ARG A 18 1.018 -3.226 -3.974 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.053 -5.036 -3.130 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.489 -5.469 -5.006 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.893 -5.192 -3.994 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.545 -7.626 -4.313 1.00 15.00 H new ATOM 0 HG3 ARG A 18 1.324 -7.206 -2.626 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -0.955 -7.694 -2.674 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.174 -6.998 -4.268 1.00 15.00 H new ATOM 0 HE ARG A 18 0.415 -9.575 -4.045 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -1.507 -7.622 -6.021 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.515 -8.931 -6.648 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -1.263 -11.303 -4.402 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -2.378 -10.998 -5.739 1.00 15.00 H new ATOM 270 N CYS A 19 1.107 -4.436 -0.869 1.00 15.00 N ATOM 271 CA CYS A 19 1.504 -4.778 0.527 1.00 15.00 C ATOM 272 C CYS A 19 2.349 -6.055 0.517 1.00 15.00 C ATOM 273 O CYS A 19 1.836 -7.153 0.580 1.00 15.00 O ATOM 274 CB CYS A 19 0.192 -4.988 1.291 1.00 15.00 C ATOM 275 SG CYS A 19 0.231 -4.025 2.824 1.00 15.00 S ATOM 0 H CYS A 19 1.463 -3.543 -1.211 1.00 15.00 H new ATOM 0 HA CYS A 19 2.104 -3.998 0.995 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.654 -4.680 0.676 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.054 -6.046 1.516 1.00 15.00 H new ATOM 280 N GLY A 20 3.644 -5.915 0.422 1.00 15.00 N ATOM 281 CA GLY A 20 4.530 -7.114 0.393 1.00 15.00 C ATOM 282 C GLY A 20 4.152 -8.072 1.523 1.00 15.00 C ATOM 283 O GLY A 20 3.354 -7.756 2.383 1.00 15.00 O ATOM 0 H GLY A 20 4.128 -5.019 0.363 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.440 -7.619 -0.569 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.571 -6.809 0.497 1.00 15.00 H new ATOM 287 N SER A 21 4.723 -9.247 1.526 1.00 15.00 N ATOM 288 CA SER A 21 4.403 -10.233 2.596 1.00 15.00 C ATOM 289 C SER A 21 5.317 -10.014 3.803 1.00 15.00 C ATOM 290 O SER A 21 5.420 -10.851 4.678 1.00 15.00 O ATOM 291 CB SER A 21 4.670 -11.598 1.963 1.00 15.00 C ATOM 292 OG SER A 21 5.996 -11.626 1.453 1.00 15.00 O ATOM 0 H SER A 21 5.399 -9.566 0.832 1.00 15.00 H new ATOM 0 HA SER A 21 3.377 -10.141 2.953 1.00 15.00 H new ATOM 0 HB2 SER A 21 4.535 -12.387 2.702 1.00 15.00 H new ATOM 0 HB3 SER A 21 3.955 -11.786 1.162 1.00 15.00 H new ATOM 0 HG SER A 21 6.172 -12.501 1.048 1.00 15.00 H new ATOM 298 N ASP A 22 5.986 -8.895 3.855 1.00 15.00 N ATOM 299 CA ASP A 22 6.896 -8.622 5.002 1.00 15.00 C ATOM 300 C ASP A 22 6.133 -7.937 6.137 1.00 15.00 C ATOM 301 O ASP A 22 6.397 -8.165 7.301 1.00 15.00 O ATOM 302 CB ASP A 22 7.974 -7.696 4.439 1.00 15.00 C ATOM 303 CG ASP A 22 8.560 -8.308 3.164 1.00 15.00 C ATOM 304 OD1 ASP A 22 7.803 -8.519 2.231 1.00 15.00 O ATOM 305 OD2 ASP A 22 9.755 -8.553 3.143 1.00 15.00 O ATOM 0 H ASP A 22 5.941 -8.158 3.152 1.00 15.00 H new ATOM 0 HA ASP A 22 7.321 -9.536 5.418 1.00 15.00 H new ATOM 0 HB2 ASP A 22 7.549 -6.716 4.222 1.00 15.00 H new ATOM 0 HB3 ASP A 22 8.761 -7.546 5.178 1.00 15.00 H new ATOM 310 N GLY A 23 5.186 -7.099 5.810 1.00 15.00 N ATOM 311 CA GLY A 23 4.408 -6.402 6.875 1.00 15.00 C ATOM 312 C GLY A 23 4.532 -4.889 6.694 1.00 15.00 C ATOM 313 O GLY A 23 3.660 -4.135 7.074 1.00 15.00 O ATOM 0 H GLY A 23 4.918 -6.867 4.854 1.00 15.00 H new ATOM 0 HA2 GLY A 23 3.360 -6.699 6.828 1.00 15.00 H new ATOM 0 HA3 GLY A 23 4.778 -6.692 7.858 1.00 15.00 H new ATOM 317 N LYS A 24 5.611 -4.440 6.116 1.00 15.00 N ATOM 318 CA LYS A 24 5.792 -2.975 5.909 1.00 15.00 C ATOM 319 C LYS A 24 6.647 -2.724 4.666 1.00 15.00 C ATOM 320 O LYS A 24 7.618 -1.995 4.704 1.00 15.00 O ATOM 321 CB LYS A 24 6.513 -2.481 7.164 1.00 15.00 C ATOM 322 CG LYS A 24 5.619 -1.484 7.903 1.00 15.00 C ATOM 323 CD LYS A 24 6.411 -0.838 9.043 1.00 15.00 C ATOM 324 CE LYS A 24 6.306 0.685 8.938 1.00 15.00 C ATOM 325 NZ LYS A 24 5.846 1.131 10.283 1.00 15.00 N ATOM 0 H LYS A 24 6.376 -5.024 5.778 1.00 15.00 H new ATOM 0 HA LYS A 24 4.845 -2.458 5.756 1.00 15.00 H new ATOM 0 HB2 LYS A 24 6.753 -3.322 7.814 1.00 15.00 H new ATOM 0 HB3 LYS A 24 7.457 -2.008 6.892 1.00 15.00 H new ATOM 0 HG2 LYS A 24 5.262 -0.718 7.214 1.00 15.00 H new ATOM 0 HG3 LYS A 24 4.739 -1.992 8.299 1.00 15.00 H new ATOM 0 HD2 LYS A 24 6.024 -1.174 10.005 1.00 15.00 H new ATOM 0 HD3 LYS A 24 7.456 -1.145 8.994 1.00 15.00 H new ATOM 0 HE2 LYS A 24 7.267 1.131 8.681 1.00 15.00 H new ATOM 0 HE3 LYS A 24 5.600 0.980 8.161 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 5.750 2.167 10.291 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 4.926 0.696 10.497 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 6.541 0.842 11.001 1.00 15.00 H new ATOM 339 N SER A 25 6.292 -3.324 3.565 1.00 15.00 N ATOM 340 CA SER A 25 7.082 -3.124 2.320 1.00 15.00 C ATOM 341 C SER A 25 6.278 -3.593 1.106 1.00 15.00 C ATOM 342 O SER A 25 5.853 -4.729 1.033 1.00 15.00 O ATOM 343 CB SER A 25 8.330 -3.986 2.503 1.00 15.00 C ATOM 344 OG SER A 25 9.149 -3.415 3.516 1.00 15.00 O ATOM 0 H SER A 25 5.488 -3.945 3.474 1.00 15.00 H new ATOM 0 HA SER A 25 7.332 -2.077 2.150 1.00 15.00 H new ATOM 0 HB2 SER A 25 8.047 -5.002 2.777 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.882 -4.051 1.566 1.00 15.00 H new ATOM 0 HG SER A 25 8.835 -2.509 3.719 1.00 15.00 H new ATOM 350 N ALA A 26 6.062 -2.726 0.156 1.00 15.00 N ATOM 351 CA ALA A 26 5.281 -3.126 -1.049 1.00 15.00 C ATOM 352 C ALA A 26 5.834 -2.432 -2.295 1.00 15.00 C ATOM 353 O ALA A 26 6.695 -1.579 -2.215 1.00 15.00 O ATOM 354 CB ALA A 26 3.854 -2.657 -0.768 1.00 15.00 C ATOM 0 H ALA A 26 6.391 -1.761 0.161 1.00 15.00 H new ATOM 0 HA ALA A 26 5.331 -4.199 -1.234 1.00 15.00 H new ATOM 0 HB1 ALA A 26 3.213 -2.915 -1.611 1.00 15.00 H new ATOM 0 HB2 ALA A 26 3.482 -3.144 0.133 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.848 -1.576 -0.625 1.00 15.00 H new ATOM 360 N ALA A 27 5.336 -2.788 -3.446 1.00 15.00 N ATOM 361 CA ALA A 27 5.816 -2.148 -4.704 1.00 15.00 C ATOM 362 C ALA A 27 4.856 -1.036 -5.103 1.00 15.00 C ATOM 363 O ALA A 27 5.241 0.087 -5.357 1.00 15.00 O ATOM 364 CB ALA A 27 5.789 -3.260 -5.748 1.00 15.00 C ATOM 0 H ALA A 27 4.614 -3.498 -3.571 1.00 15.00 H new ATOM 0 HA ALA A 27 6.809 -1.710 -4.599 1.00 15.00 H new ATOM 0 HB1 ALA A 27 6.130 -2.868 -6.706 1.00 15.00 H new ATOM 0 HB2 ALA A 27 6.446 -4.071 -5.433 1.00 15.00 H new ATOM 0 HB3 ALA A 27 4.772 -3.637 -5.852 1.00 15.00 H new ATOM 370 N CYS A 28 3.597 -1.357 -5.147 1.00 15.00 N ATOM 371 CA CYS A 28 2.558 -0.357 -5.513 1.00 15.00 C ATOM 372 C CYS A 28 2.569 -0.070 -7.015 1.00 15.00 C ATOM 373 O CYS A 28 3.609 0.053 -7.631 1.00 15.00 O ATOM 374 CB CYS A 28 2.894 0.904 -4.714 1.00 15.00 C ATOM 375 SG CYS A 28 1.414 1.472 -3.839 1.00 15.00 S ATOM 0 H CYS A 28 3.236 -2.288 -4.941 1.00 15.00 H new ATOM 0 HA CYS A 28 1.558 -0.724 -5.282 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.693 0.695 -4.003 1.00 15.00 H new ATOM 0 HB3 CYS A 28 3.258 1.685 -5.382 1.00 15.00 H new ATOM 380 N THR A 29 1.407 0.039 -7.603 1.00 15.00 N ATOM 381 CA THR A 29 1.328 0.322 -9.064 1.00 15.00 C ATOM 382 C THR A 29 2.343 1.400 -9.449 1.00 15.00 C ATOM 383 O THR A 29 2.798 1.466 -10.574 1.00 15.00 O ATOM 384 CB THR A 29 -0.099 0.827 -9.287 1.00 15.00 C ATOM 385 OG1 THR A 29 -0.985 0.141 -8.412 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.516 0.575 -10.737 1.00 15.00 C ATOM 0 H THR A 29 0.507 -0.056 -7.132 1.00 15.00 H new ATOM 0 HA THR A 29 1.553 -0.556 -9.670 1.00 15.00 H new ATOM 0 HB THR A 29 -0.139 1.897 -9.083 1.00 15.00 H new ATOM 0 HG1 THR A 29 -1.899 0.465 -8.552 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.533 0.936 -10.891 1.00 15.00 H new ATOM 0 HG22 THR A 29 0.162 1.103 -11.408 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.475 -0.494 -10.947 1.00 15.00 H new ATOM 394 N ARG A 30 2.703 2.246 -8.521 1.00 15.00 N ATOM 395 CA ARG A 30 3.690 3.323 -8.828 1.00 15.00 C ATOM 396 C ARG A 30 3.058 4.373 -9.748 1.00 15.00 C ATOM 397 O ARG A 30 3.234 4.345 -10.950 1.00 15.00 O ATOM 398 CB ARG A 30 4.849 2.615 -9.534 1.00 15.00 C ATOM 399 CG ARG A 30 6.180 3.147 -8.996 1.00 15.00 C ATOM 400 CD ARG A 30 6.585 4.396 -9.782 1.00 15.00 C ATOM 401 NE ARG A 30 8.074 4.392 -9.767 1.00 15.00 N ATOM 402 CZ ARG A 30 8.737 4.053 -10.839 1.00 15.00 C ATOM 403 NH1 ARG A 30 8.416 2.967 -11.490 1.00 15.00 N ATOM 404 NH2 ARG A 30 9.720 4.800 -11.262 1.00 15.00 N ATOM 0 H ARG A 30 2.356 2.238 -7.562 1.00 15.00 H new ATOM 0 HA ARG A 30 4.022 3.846 -7.931 1.00 15.00 H new ATOM 0 HB2 ARG A 30 4.784 1.539 -9.372 1.00 15.00 H new ATOM 0 HB3 ARG A 30 4.788 2.780 -10.610 1.00 15.00 H new ATOM 0 HG2 ARG A 30 6.087 3.385 -7.936 1.00 15.00 H new ATOM 0 HG3 ARG A 30 6.952 2.382 -9.084 1.00 15.00 H new ATOM 0 HD2 ARG A 30 6.200 4.363 -10.801 1.00 15.00 H new ATOM 0 HD3 ARG A 30 6.188 5.300 -9.320 1.00 15.00 H new ATOM 0 HE ARG A 30 8.576 4.654 -8.919 1.00 15.00 H new ATOM 0 HH11 ARG A 30 7.647 2.383 -11.161 1.00 15.00 H new ATOM 0 HH12 ARG A 30 8.934 2.703 -12.328 1.00 15.00 H new ATOM 0 HH21 ARG A 30 9.970 5.649 -10.755 1.00 15.00 H new ATOM 0 HH22 ARG A 30 10.238 4.535 -12.100 1.00 15.00 H new ATOM 418 N MET A 31 2.322 5.297 -9.193 1.00 15.00 N ATOM 419 CA MET A 31 1.678 6.345 -10.037 1.00 15.00 C ATOM 420 C MET A 31 2.068 7.741 -9.544 1.00 15.00 C ATOM 421 O MET A 31 1.835 8.730 -10.212 1.00 15.00 O ATOM 422 CB MET A 31 0.174 6.125 -9.870 1.00 15.00 C ATOM 423 CG MET A 31 -0.505 6.190 -11.239 1.00 15.00 C ATOM 424 SD MET A 31 -1.457 4.676 -11.514 1.00 15.00 S ATOM 425 CE MET A 31 -2.580 5.345 -12.764 1.00 15.00 C ATOM 0 H MET A 31 2.139 5.372 -8.192 1.00 15.00 H new ATOM 0 HA MET A 31 1.989 6.277 -11.080 1.00 15.00 H new ATOM 0 HB2 MET A 31 -0.013 5.157 -9.405 1.00 15.00 H new ATOM 0 HB3 MET A 31 -0.244 6.883 -9.208 1.00 15.00 H new ATOM 0 HG2 MET A 31 -1.161 7.059 -11.290 1.00 15.00 H new ATOM 0 HG3 MET A 31 0.243 6.309 -12.023 1.00 15.00 H new ATOM 0 HE1 MET A 31 -3.272 4.567 -13.085 1.00 15.00 H new ATOM 0 HE2 MET A 31 -3.142 6.178 -12.340 1.00 15.00 H new ATOM 0 HE3 MET A 31 -2.004 5.695 -13.621 1.00 15.00 H new ATOM 435 N ALA A 32 2.655 7.834 -8.381 1.00 15.00 N ATOM 436 CA ALA A 32 3.050 9.173 -7.853 1.00 15.00 C ATOM 437 C ALA A 32 1.802 9.998 -7.532 1.00 15.00 C ATOM 438 O ALA A 32 0.863 10.044 -8.301 1.00 15.00 O ATOM 439 CB ALA A 32 3.850 9.826 -8.981 1.00 15.00 C ATOM 0 H ALA A 32 2.878 7.044 -7.775 1.00 15.00 H new ATOM 0 HA ALA A 32 3.631 9.101 -6.934 1.00 15.00 H new ATOM 0 HB1 ALA A 32 4.177 10.818 -8.668 1.00 15.00 H new ATOM 0 HB2 ALA A 32 4.721 9.213 -9.212 1.00 15.00 H new ATOM 0 HB3 ALA A 32 3.223 9.914 -9.868 1.00 15.00 H new ATOM 445 N CYS A 33 1.780 10.649 -6.400 1.00 15.00 N ATOM 446 CA CYS A 33 0.587 11.465 -6.036 1.00 15.00 C ATOM 447 C CYS A 33 1.013 12.865 -5.584 1.00 15.00 C ATOM 448 O CYS A 33 1.739 13.012 -4.622 1.00 15.00 O ATOM 449 CB CYS A 33 -0.070 10.712 -4.880 1.00 15.00 C ATOM 450 SG CYS A 33 -1.836 11.101 -4.838 1.00 15.00 S ATOM 0 H CYS A 33 2.535 10.651 -5.714 1.00 15.00 H new ATOM 0 HA CYS A 33 -0.091 11.597 -6.880 1.00 15.00 H new ATOM 0 HB2 CYS A 33 0.075 9.638 -5.002 1.00 15.00 H new ATOM 0 HB3 CYS A 33 0.398 10.992 -3.936 1.00 15.00 H new ATOM 455 N PRO A 34 0.542 13.852 -6.297 1.00 15.00 N ATOM 456 CA PRO A 34 0.873 15.255 -5.965 1.00 15.00 C ATOM 457 C PRO A 34 0.040 15.730 -4.773 1.00 15.00 C ATOM 458 O PRO A 34 0.109 16.874 -4.369 1.00 15.00 O ATOM 459 CB PRO A 34 0.498 16.021 -7.228 1.00 15.00 C ATOM 460 CG PRO A 34 -0.543 15.183 -7.904 1.00 15.00 C ATOM 461 CD PRO A 34 -0.333 13.753 -7.469 1.00 15.00 C ATOM 0 HA PRO A 34 1.917 15.394 -5.683 1.00 15.00 H new ATOM 0 HB2 PRO A 34 0.111 17.011 -6.987 1.00 15.00 H new ATOM 0 HB3 PRO A 34 1.365 16.166 -7.872 1.00 15.00 H new ATOM 0 HG2 PRO A 34 -1.543 15.522 -7.633 1.00 15.00 H new ATOM 0 HG3 PRO A 34 -0.460 15.270 -8.987 1.00 15.00 H new ATOM 0 HD2 PRO A 34 -1.278 13.271 -7.219 1.00 15.00 H new ATOM 0 HD3 PRO A 34 0.128 13.161 -8.260 1.00 15.00 H new ATOM 469 N GLN A 35 -0.751 14.859 -4.207 1.00 15.00 N ATOM 470 CA GLN A 35 -1.589 15.259 -3.041 1.00 15.00 C ATOM 471 C GLN A 35 -1.442 14.238 -1.910 1.00 15.00 C ATOM 472 O GLN A 35 -1.611 13.059 -2.176 1.00 15.00 O ATOM 473 CB GLN A 35 -3.024 15.271 -3.572 1.00 15.00 C ATOM 474 CG GLN A 35 -3.860 16.267 -2.765 1.00 15.00 C ATOM 475 CD GLN A 35 -4.411 15.577 -1.515 1.00 15.00 C ATOM 476 OE1 GLN A 35 -5.287 14.741 -1.605 1.00 15.00 O ATOM 477 NE2 GLN A 35 -3.930 15.894 -0.344 1.00 15.00 N ATOM 478 OXT GLN A 35 -1.162 14.653 -0.796 1.00 15.00 O ATOM 0 H GLN A 35 -0.853 13.888 -4.502 1.00 15.00 H new ATOM 0 HA GLN A 35 -1.297 16.227 -2.634 1.00 15.00 H new ATOM 0 HB2 GLN A 35 -3.030 15.546 -4.627 1.00 15.00 H new ATOM 0 HB3 GLN A 35 -3.458 14.274 -3.500 1.00 15.00 H new ATOM 0 HG2 GLN A 35 -3.249 17.124 -2.481 1.00 15.00 H new ATOM 0 HG3 GLN A 35 -4.680 16.648 -3.374 1.00 15.00 H new ATOM 0 HE21 GLN A 35 -3.194 16.596 -0.268 1.00 15.00 H new ATOM 0 HE22 GLN A 35 -4.290 15.440 0.495 1.00 15.00 H new TER 487 GLN A 35