USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 16 THR OG1 : rot -170:sc= 1.22 USER MOD Set 1.2: A 29 THR OG1 : rot -107:sc= 0.726 USER MOD Single : A 3 THR OG1 : rot -46:sc= 0.973 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.513 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.18 (180deg=-1.54!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -7.84! C(o=-7.8!,f=-7.7!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.0739 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 7:sc= 0.628 USER MOD Single : A 31 MET CE :methyl -145:sc= -0.229 (180deg=-1.28) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.825 1.941 6.086 1.00 15.00 N ATOM 19 CA VAL A 2 3.593 1.193 5.700 1.00 15.00 C ATOM 20 C VAL A 2 3.116 0.325 6.868 1.00 15.00 C ATOM 21 O VAL A 2 3.759 -0.633 7.247 1.00 15.00 O ATOM 22 CB VAL A 2 4.014 0.325 4.508 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.076 -0.879 4.378 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.940 1.155 3.226 1.00 15.00 C ATOM 0 HA VAL A 2 2.766 1.855 5.444 1.00 15.00 H new ATOM 0 HB VAL A 2 5.033 -0.027 4.667 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.383 -1.489 3.529 1.00 15.00 H new ATOM 0 HG12 VAL A 2 3.121 -1.476 5.289 1.00 15.00 H new ATOM 0 HG13 VAL A 2 2.055 -0.530 4.224 1.00 15.00 H new ATOM 0 HG21 VAL A 2 4.239 0.540 2.377 1.00 15.00 H new ATOM 0 HG22 VAL A 2 2.919 1.506 3.078 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.610 2.011 3.308 1.00 15.00 H new ATOM 34 N THR A 3 1.986 0.648 7.433 1.00 15.00 N ATOM 35 CA THR A 3 1.460 -0.161 8.567 1.00 15.00 C ATOM 36 C THR A 3 0.362 -1.102 8.064 1.00 15.00 C ATOM 37 O THR A 3 -0.515 -1.503 8.801 1.00 15.00 O ATOM 38 CB THR A 3 0.884 0.859 9.552 1.00 15.00 C ATOM 39 OG1 THR A 3 0.337 0.176 10.671 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.210 1.675 8.862 1.00 15.00 C ATOM 0 H THR A 3 1.403 1.439 7.158 1.00 15.00 H new ATOM 0 HA THR A 3 2.229 -0.779 9.031 1.00 15.00 H new ATOM 0 HB THR A 3 1.675 1.530 9.887 1.00 15.00 H new ATOM 0 HG1 THR A 3 -0.214 -0.572 10.360 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.620 2.401 9.564 1.00 15.00 H new ATOM 0 HG22 THR A 3 0.213 2.198 8.004 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.004 1.008 8.525 1.00 15.00 H new ATOM 48 N CYS A 4 0.407 -1.449 6.807 1.00 15.00 N ATOM 49 CA CYS A 4 -0.631 -2.357 6.242 1.00 15.00 C ATOM 50 C CYS A 4 -0.261 -3.818 6.512 1.00 15.00 C ATOM 51 O CYS A 4 0.846 -4.132 6.902 1.00 15.00 O ATOM 52 CB CYS A 4 -0.638 -2.043 4.737 1.00 15.00 C ATOM 53 SG CYS A 4 -1.222 -3.467 3.773 1.00 15.00 S ATOM 0 H CYS A 4 1.120 -1.142 6.145 1.00 15.00 H new ATOM 0 HA CYS A 4 -1.614 -2.209 6.688 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -1.279 -1.183 4.545 1.00 15.00 H new ATOM 0 HB3 CYS A 4 0.367 -1.770 4.415 1.00 15.00 H new ATOM 58 N GLU A 5 -1.187 -4.707 6.299 1.00 15.00 N ATOM 59 CA GLU A 5 -0.906 -6.153 6.530 1.00 15.00 C ATOM 60 C GLU A 5 -0.454 -6.810 5.222 1.00 15.00 C ATOM 61 O GLU A 5 -1.054 -6.603 4.186 1.00 15.00 O ATOM 62 CB GLU A 5 -2.236 -6.745 6.999 1.00 15.00 C ATOM 63 CG GLU A 5 -1.972 -7.964 7.884 1.00 15.00 C ATOM 64 CD GLU A 5 -1.288 -7.517 9.178 1.00 15.00 C ATOM 65 OE1 GLU A 5 -1.980 -7.005 10.043 1.00 15.00 O ATOM 66 OE2 GLU A 5 -0.086 -7.694 9.281 1.00 15.00 O ATOM 0 H GLU A 5 -2.130 -4.496 5.974 1.00 15.00 H new ATOM 0 HA GLU A 5 -0.113 -6.313 7.260 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -2.803 -5.997 7.553 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -2.841 -7.032 6.139 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -2.910 -8.471 8.112 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -1.343 -8.680 7.356 1.00 15.00 H new ATOM 73 N PRO A 6 0.598 -7.575 5.315 1.00 15.00 N ATOM 74 CA PRO A 6 1.146 -8.263 4.120 1.00 15.00 C ATOM 75 C PRO A 6 0.210 -9.387 3.666 1.00 15.00 C ATOM 76 O PRO A 6 -0.061 -10.320 4.398 1.00 15.00 O ATOM 77 CB PRO A 6 2.479 -8.823 4.610 1.00 15.00 C ATOM 78 CG PRO A 6 2.321 -8.957 6.090 1.00 15.00 C ATOM 79 CD PRO A 6 1.367 -7.875 6.527 1.00 15.00 C ATOM 0 HA PRO A 6 1.257 -7.603 3.260 1.00 15.00 H new ATOM 0 HB2 PRO A 6 2.697 -9.786 4.147 1.00 15.00 H new ATOM 0 HB3 PRO A 6 3.304 -8.155 4.360 1.00 15.00 H new ATOM 0 HG2 PRO A 6 1.933 -9.942 6.350 1.00 15.00 H new ATOM 0 HG3 PRO A 6 3.282 -8.850 6.592 1.00 15.00 H new ATOM 0 HD2 PRO A 6 0.721 -8.215 7.337 1.00 15.00 H new ATOM 0 HD3 PRO A 6 1.899 -6.996 6.891 1.00 15.00 H new ATOM 87 N GLY A 7 -0.285 -9.302 2.463 1.00 15.00 N ATOM 88 CA GLY A 7 -1.203 -10.359 1.955 1.00 15.00 C ATOM 89 C GLY A 7 -2.431 -9.707 1.318 1.00 15.00 C ATOM 90 O GLY A 7 -3.538 -10.190 1.449 1.00 15.00 O ATOM 0 H GLY A 7 -0.093 -8.544 1.808 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -0.688 -10.981 1.223 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -1.508 -11.013 2.772 1.00 15.00 H new ATOM 94 N THR A 8 -2.249 -8.615 0.626 1.00 15.00 N ATOM 95 CA THR A 8 -3.414 -7.941 -0.016 1.00 15.00 C ATOM 96 C THR A 8 -2.961 -6.738 -0.841 1.00 15.00 C ATOM 97 O THR A 8 -1.798 -6.387 -0.874 1.00 15.00 O ATOM 98 CB THR A 8 -4.299 -7.470 1.141 1.00 15.00 C ATOM 99 OG1 THR A 8 -5.203 -6.482 0.666 1.00 15.00 O ATOM 100 CG2 THR A 8 -3.429 -6.874 2.250 1.00 15.00 C ATOM 0 H THR A 8 -1.347 -8.162 0.478 1.00 15.00 H new ATOM 0 HA THR A 8 -3.938 -8.615 -0.693 1.00 15.00 H new ATOM 0 HB THR A 8 -4.856 -8.318 1.540 1.00 15.00 H new ATOM 0 HG1 THR A 8 -5.773 -6.179 1.403 1.00 15.00 H new ATOM 0 HG21 THR A 8 -4.064 -6.540 3.071 1.00 15.00 H new ATOM 0 HG22 THR A 8 -2.734 -7.631 2.613 1.00 15.00 H new ATOM 0 HG23 THR A 8 -2.869 -6.026 1.857 1.00 15.00 H new ATOM 108 N THR A 9 -3.887 -6.096 -1.494 1.00 15.00 N ATOM 109 CA THR A 9 -3.549 -4.898 -2.311 1.00 15.00 C ATOM 110 C THR A 9 -4.614 -3.826 -2.079 1.00 15.00 C ATOM 111 O THR A 9 -5.770 -4.132 -1.866 1.00 15.00 O ATOM 112 CB THR A 9 -3.565 -5.380 -3.763 1.00 15.00 C ATOM 113 OG1 THR A 9 -3.246 -4.296 -4.624 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.954 -5.919 -4.109 1.00 15.00 C ATOM 0 H THR A 9 -4.874 -6.353 -1.497 1.00 15.00 H new ATOM 0 HA THR A 9 -2.582 -4.465 -2.054 1.00 15.00 H new ATOM 0 HB THR A 9 -2.829 -6.174 -3.891 1.00 15.00 H new ATOM 0 HG1 THR A 9 -3.254 -4.604 -5.554 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.964 -6.262 -5.144 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.196 -6.752 -3.448 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.693 -5.128 -3.982 1.00 15.00 H new ATOM 122 N PHE A 10 -4.247 -2.577 -2.102 1.00 15.00 N ATOM 123 CA PHE A 10 -5.264 -1.515 -1.862 1.00 15.00 C ATOM 124 C PHE A 10 -4.840 -0.199 -2.517 1.00 15.00 C ATOM 125 O PHE A 10 -3.668 0.093 -2.651 1.00 15.00 O ATOM 126 CB PHE A 10 -5.330 -1.370 -0.340 1.00 15.00 C ATOM 127 CG PHE A 10 -3.931 -1.275 0.229 1.00 15.00 C ATOM 128 CD1 PHE A 10 -3.124 -2.417 0.314 1.00 15.00 C ATOM 129 CD2 PHE A 10 -3.444 -0.040 0.672 1.00 15.00 C ATOM 130 CE1 PHE A 10 -1.829 -2.321 0.842 1.00 15.00 C ATOM 131 CE2 PHE A 10 -2.151 0.056 1.200 1.00 15.00 C ATOM 132 CZ PHE A 10 -1.343 -1.085 1.284 1.00 15.00 C ATOM 0 H PHE A 10 -3.298 -2.246 -2.275 1.00 15.00 H new ATOM 0 HA PHE A 10 -6.233 -1.771 -2.291 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -5.901 -0.480 -0.075 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -5.851 -2.224 0.093 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -3.499 -3.371 -0.027 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -4.066 0.840 0.606 1.00 15.00 H new ATOM 0 HE1 PHE A 10 -1.206 -3.201 0.908 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.777 1.009 1.542 1.00 15.00 H new ATOM 0 HZ PHE A 10 -0.345 -1.011 1.690 1.00 15.00 H new ATOM 142 N LYS A 11 -5.791 0.594 -2.927 1.00 15.00 N ATOM 143 CA LYS A 11 -5.457 1.892 -3.579 1.00 15.00 C ATOM 144 C LYS A 11 -5.128 2.950 -2.522 1.00 15.00 C ATOM 145 O LYS A 11 -5.976 3.720 -2.116 1.00 15.00 O ATOM 146 CB LYS A 11 -6.721 2.280 -4.347 1.00 15.00 C ATOM 147 CG LYS A 11 -6.418 3.461 -5.271 1.00 15.00 C ATOM 148 CD LYS A 11 -7.212 3.309 -6.570 1.00 15.00 C ATOM 149 CE LYS A 11 -6.810 4.416 -7.547 1.00 15.00 C ATOM 150 NZ LYS A 11 -6.984 5.684 -6.784 1.00 15.00 N ATOM 0 H LYS A 11 -6.788 0.399 -2.838 1.00 15.00 H new ATOM 0 HA LYS A 11 -4.586 1.815 -4.230 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -7.079 1.432 -4.930 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -7.515 2.545 -3.649 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -6.680 4.398 -4.779 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -5.351 3.503 -5.487 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -7.021 2.332 -7.013 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -8.281 3.362 -6.364 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -5.779 4.294 -7.880 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -7.437 4.402 -8.439 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -7.181 6.463 -7.445 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -7.779 5.584 -6.121 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -6.114 5.892 -6.253 1.00 15.00 H new ATOM 164 N ASP A 12 -3.901 2.997 -2.080 1.00 15.00 N ATOM 165 CA ASP A 12 -3.518 4.009 -1.056 1.00 15.00 C ATOM 166 C ASP A 12 -2.720 5.134 -1.715 1.00 15.00 C ATOM 167 O ASP A 12 -2.391 5.070 -2.883 1.00 15.00 O ATOM 168 CB ASP A 12 -2.646 3.251 -0.056 1.00 15.00 C ATOM 169 CG ASP A 12 -2.794 3.882 1.330 1.00 15.00 C ATOM 170 OD1 ASP A 12 -2.227 4.942 1.540 1.00 15.00 O ATOM 171 OD2 ASP A 12 -3.473 3.296 2.156 1.00 15.00 O ATOM 0 H ASP A 12 -3.148 2.379 -2.383 1.00 15.00 H new ATOM 0 HA ASP A 12 -4.384 4.464 -0.575 1.00 15.00 H new ATOM 0 HB2 ASP A 12 -2.940 2.202 -0.023 1.00 15.00 H new ATOM 0 HB3 ASP A 12 -1.603 3.280 -0.371 1.00 15.00 H new ATOM 176 N LYS A 13 -2.404 6.162 -0.981 1.00 15.00 N ATOM 177 CA LYS A 13 -1.625 7.280 -1.581 1.00 15.00 C ATOM 178 C LYS A 13 -2.226 7.643 -2.943 1.00 15.00 C ATOM 179 O LYS A 13 -3.429 7.732 -3.095 1.00 15.00 O ATOM 180 CB LYS A 13 -0.202 6.735 -1.748 1.00 15.00 C ATOM 181 CG LYS A 13 0.215 5.944 -0.501 1.00 15.00 C ATOM 182 CD LYS A 13 1.340 6.687 0.223 1.00 15.00 C ATOM 183 CE LYS A 13 2.091 5.715 1.136 1.00 15.00 C ATOM 184 NZ LYS A 13 2.547 6.542 2.288 1.00 15.00 N ATOM 0 H LYS A 13 -2.649 6.277 0.002 1.00 15.00 H new ATOM 0 HA LYS A 13 -1.638 8.180 -0.966 1.00 15.00 H new ATOM 0 HB2 LYS A 13 -0.152 6.093 -2.628 1.00 15.00 H new ATOM 0 HB3 LYS A 13 0.493 7.558 -1.914 1.00 15.00 H new ATOM 0 HG2 LYS A 13 -0.639 5.818 0.165 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.548 4.946 -0.785 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.026 7.125 -0.502 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.929 7.509 0.809 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.443 4.903 1.465 1.00 15.00 H new ATOM 0 HE3 LYS A 13 2.935 5.260 0.618 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 3.071 5.944 2.959 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 3.167 7.303 1.945 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.722 6.957 2.766 1.00 15.00 H new ATOM 198 N CYS A 14 -1.406 7.843 -3.940 1.00 15.00 N ATOM 199 CA CYS A 14 -1.943 8.186 -5.287 1.00 15.00 C ATOM 200 C CYS A 14 -1.688 7.027 -6.255 1.00 15.00 C ATOM 201 O CYS A 14 -1.629 7.205 -7.457 1.00 15.00 O ATOM 202 CB CYS A 14 -1.179 9.441 -5.709 1.00 15.00 C ATOM 203 SG CYS A 14 -1.876 10.872 -4.849 1.00 15.00 S ATOM 0 H CYS A 14 -0.390 7.784 -3.879 1.00 15.00 H new ATOM 0 HA CYS A 14 -3.019 8.360 -5.283 1.00 15.00 H new ATOM 0 HB2 CYS A 14 -0.121 9.336 -5.469 1.00 15.00 H new ATOM 0 HB3 CYS A 14 -1.249 9.579 -6.788 1.00 15.00 H new ATOM 208 N ASN A 15 -1.544 5.839 -5.733 1.00 15.00 N ATOM 209 CA ASN A 15 -1.300 4.650 -6.602 1.00 15.00 C ATOM 210 C ASN A 15 -1.549 3.368 -5.804 1.00 15.00 C ATOM 211 O ASN A 15 -1.424 3.346 -4.595 1.00 15.00 O ATOM 212 CB ASN A 15 0.171 4.744 -7.011 1.00 15.00 C ATOM 213 CG ASN A 15 1.040 4.845 -5.758 1.00 15.00 C ATOM 214 OD1 ASN A 15 1.276 3.859 -5.088 1.00 15.00 O ATOM 215 ND2 ASN A 15 1.530 6.003 -5.409 1.00 15.00 N ATOM 0 H ASN A 15 -1.585 5.639 -4.734 1.00 15.00 H new ATOM 0 HA ASN A 15 -1.959 4.629 -7.470 1.00 15.00 H new ATOM 0 HB2 ASN A 15 0.455 3.868 -7.594 1.00 15.00 H new ATOM 0 HB3 ASN A 15 0.328 5.615 -7.647 1.00 15.00 H new ATOM 0 HD21 ASN A 15 2.111 6.080 -4.574 1.00 15.00 H new ATOM 0 HD22 ASN A 15 1.332 6.831 -5.971 1.00 15.00 H new ATOM 222 N THR A 16 -1.898 2.298 -6.465 1.00 15.00 N ATOM 223 CA THR A 16 -2.151 1.022 -5.733 1.00 15.00 C ATOM 224 C THR A 16 -0.967 0.699 -4.818 1.00 15.00 C ATOM 225 O THR A 16 0.008 1.420 -4.779 1.00 15.00 O ATOM 226 CB THR A 16 -2.286 -0.050 -6.817 1.00 15.00 C ATOM 227 OG1 THR A 16 -2.188 0.551 -8.101 1.00 15.00 O ATOM 228 CG2 THR A 16 -3.636 -0.749 -6.680 1.00 15.00 C ATOM 0 H THR A 16 -2.019 2.251 -7.477 1.00 15.00 H new ATOM 0 HA THR A 16 -3.041 1.081 -5.107 1.00 15.00 H new ATOM 0 HB THR A 16 -1.486 -0.782 -6.701 1.00 15.00 H new ATOM 0 HG1 THR A 16 -2.430 -0.104 -8.788 1.00 15.00 H new ATOM 0 HG21 THR A 16 -3.731 -1.512 -7.453 1.00 15.00 H new ATOM 0 HG22 THR A 16 -3.706 -1.216 -5.698 1.00 15.00 H new ATOM 0 HG23 THR A 16 -4.437 -0.018 -6.792 1.00 15.00 H new ATOM 236 N CYS A 17 -1.045 -0.385 -4.092 1.00 15.00 N ATOM 237 CA CYS A 17 0.077 -0.769 -3.186 1.00 15.00 C ATOM 238 C CYS A 17 -0.129 -2.195 -2.668 1.00 15.00 C ATOM 239 O CYS A 17 -0.714 -2.408 -1.625 1.00 15.00 O ATOM 240 CB CYS A 17 0.030 0.232 -2.026 1.00 15.00 C ATOM 241 SG CYS A 17 1.176 1.607 -2.330 1.00 15.00 S ATOM 0 H CYS A 17 -1.841 -1.023 -4.088 1.00 15.00 H new ATOM 0 HA CYS A 17 1.039 -0.747 -3.698 1.00 15.00 H new ATOM 0 HB2 CYS A 17 -0.984 0.614 -1.908 1.00 15.00 H new ATOM 0 HB3 CYS A 17 0.292 -0.269 -1.094 1.00 15.00 H new ATOM 246 N ARG A 18 0.349 -3.173 -3.388 1.00 15.00 N ATOM 247 CA ARG A 18 0.182 -4.586 -2.936 1.00 15.00 C ATOM 248 C ARG A 18 1.014 -4.835 -1.677 1.00 15.00 C ATOM 249 O ARG A 18 2.203 -5.077 -1.744 1.00 15.00 O ATOM 250 CB ARG A 18 0.697 -5.437 -4.099 1.00 15.00 C ATOM 251 CG ARG A 18 0.801 -6.901 -3.660 1.00 15.00 C ATOM 252 CD ARG A 18 -0.334 -7.707 -4.297 1.00 15.00 C ATOM 253 NE ARG A 18 0.112 -7.960 -5.695 1.00 15.00 N ATOM 254 CZ ARG A 18 -0.480 -7.358 -6.689 1.00 15.00 C ATOM 255 NH1 ARG A 18 -1.612 -7.817 -7.150 1.00 15.00 N ATOM 256 NH2 ARG A 18 0.057 -6.295 -7.223 1.00 15.00 N ATOM 0 H ARG A 18 0.848 -3.056 -4.270 1.00 15.00 H new ATOM 0 HA ARG A 18 -0.852 -4.823 -2.686 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.024 -5.350 -4.952 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.672 -5.074 -4.424 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.765 -7.313 -3.957 1.00 15.00 H new ATOM 0 HG3 ARG A 18 0.746 -6.971 -2.574 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -0.504 -8.641 -3.762 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -1.272 -7.152 -4.276 1.00 15.00 H new ATOM 0 HE ARG A 18 0.881 -8.605 -5.875 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -2.034 -8.647 -6.733 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.075 -7.346 -7.927 1.00 15.00 H new ATOM 0 HH21 ARG A 18 0.941 -5.934 -6.863 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -0.407 -5.825 -8.000 1.00 15.00 H new ATOM 270 N CYS A 19 0.397 -4.776 -0.530 1.00 15.00 N ATOM 271 CA CYS A 19 1.149 -5.008 0.736 1.00 15.00 C ATOM 272 C CYS A 19 2.119 -6.182 0.569 1.00 15.00 C ATOM 273 O CYS A 19 1.717 -7.302 0.321 1.00 15.00 O ATOM 274 CB CYS A 19 0.076 -5.337 1.774 1.00 15.00 C ATOM 275 SG CYS A 19 0.463 -4.490 3.329 1.00 15.00 S ATOM 0 H CYS A 19 -0.597 -4.577 -0.414 1.00 15.00 H new ATOM 0 HA CYS A 19 1.748 -4.145 1.028 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -0.904 -5.026 1.412 1.00 15.00 H new ATOM 0 HB3 CYS A 19 0.029 -6.414 1.936 1.00 15.00 H new ATOM 280 N GLY A 20 3.393 -5.931 0.698 1.00 15.00 N ATOM 281 CA GLY A 20 4.391 -7.027 0.542 1.00 15.00 C ATOM 282 C GLY A 20 4.020 -8.196 1.457 1.00 15.00 C ATOM 283 O GLY A 20 2.983 -8.197 2.091 1.00 15.00 O ATOM 0 H GLY A 20 3.786 -5.013 0.905 1.00 15.00 H new ATOM 0 HA2 GLY A 20 4.421 -7.360 -0.495 1.00 15.00 H new ATOM 0 HA3 GLY A 20 5.388 -6.662 0.788 1.00 15.00 H new ATOM 287 N SER A 21 4.858 -9.195 1.528 1.00 15.00 N ATOM 288 CA SER A 21 4.551 -10.365 2.402 1.00 15.00 C ATOM 289 C SER A 21 5.354 -10.282 3.702 1.00 15.00 C ATOM 290 O SER A 21 5.290 -11.161 4.538 1.00 15.00 O ATOM 291 CB SER A 21 4.973 -11.587 1.588 1.00 15.00 C ATOM 292 OG SER A 21 6.153 -11.280 0.858 1.00 15.00 O ATOM 0 H SER A 21 5.741 -9.252 1.020 1.00 15.00 H new ATOM 0 HA SER A 21 3.499 -10.405 2.683 1.00 15.00 H new ATOM 0 HB2 SER A 21 5.151 -12.435 2.249 1.00 15.00 H new ATOM 0 HB3 SER A 21 4.174 -11.877 0.905 1.00 15.00 H new ATOM 0 HG SER A 21 6.428 -12.063 0.336 1.00 15.00 H new ATOM 298 N ASP A 22 6.111 -9.235 3.879 1.00 15.00 N ATOM 299 CA ASP A 22 6.916 -9.101 5.128 1.00 15.00 C ATOM 300 C ASP A 22 6.371 -7.959 5.989 1.00 15.00 C ATOM 301 O ASP A 22 6.589 -7.912 7.183 1.00 15.00 O ATOM 302 CB ASP A 22 8.335 -8.783 4.651 1.00 15.00 C ATOM 303 CG ASP A 22 8.709 -9.722 3.503 1.00 15.00 C ATOM 304 OD1 ASP A 22 8.850 -10.907 3.753 1.00 15.00 O ATOM 305 OD2 ASP A 22 8.849 -9.238 2.391 1.00 15.00 O ATOM 0 H ASP A 22 6.208 -8.467 3.215 1.00 15.00 H new ATOM 0 HA ASP A 22 6.883 -10.003 5.740 1.00 15.00 H new ATOM 0 HB2 ASP A 22 8.395 -7.746 4.321 1.00 15.00 H new ATOM 0 HB3 ASP A 22 9.041 -8.898 5.474 1.00 15.00 H new ATOM 310 N GLY A 23 5.662 -7.040 5.394 1.00 15.00 N ATOM 311 CA GLY A 23 5.103 -5.904 6.179 1.00 15.00 C ATOM 312 C GLY A 23 5.998 -4.675 6.009 1.00 15.00 C ATOM 313 O GLY A 23 7.163 -4.784 5.683 1.00 15.00 O ATOM 0 H GLY A 23 5.445 -7.027 4.397 1.00 15.00 H new ATOM 0 HA2 GLY A 23 4.091 -5.679 5.842 1.00 15.00 H new ATOM 0 HA3 GLY A 23 5.036 -6.175 7.233 1.00 15.00 H new ATOM 317 N LYS A 24 5.461 -3.505 6.225 1.00 15.00 N ATOM 318 CA LYS A 24 6.280 -2.268 6.074 1.00 15.00 C ATOM 319 C LYS A 24 6.942 -2.233 4.694 1.00 15.00 C ATOM 320 O LYS A 24 8.047 -1.754 4.540 1.00 15.00 O ATOM 321 CB LYS A 24 7.340 -2.357 7.174 1.00 15.00 C ATOM 322 CG LYS A 24 7.448 -1.007 7.888 1.00 15.00 C ATOM 323 CD LYS A 24 7.539 -1.231 9.400 1.00 15.00 C ATOM 324 CE LYS A 24 9.007 -1.376 9.807 1.00 15.00 C ATOM 325 NZ LYS A 24 9.045 -1.009 11.250 1.00 15.00 N ATOM 0 H LYS A 24 4.491 -3.352 6.499 1.00 15.00 H new ATOM 0 HA LYS A 24 5.678 -1.364 6.159 1.00 15.00 H new ATOM 0 HB2 LYS A 24 7.075 -3.138 7.887 1.00 15.00 H new ATOM 0 HB3 LYS A 24 8.303 -2.632 6.744 1.00 15.00 H new ATOM 0 HG2 LYS A 24 8.328 -0.468 7.537 1.00 15.00 H new ATOM 0 HG3 LYS A 24 6.581 -0.390 7.653 1.00 15.00 H new ATOM 0 HD2 LYS A 24 7.085 -0.394 9.930 1.00 15.00 H new ATOM 0 HD3 LYS A 24 6.983 -2.126 9.680 1.00 15.00 H new ATOM 0 HE2 LYS A 24 9.361 -2.395 9.649 1.00 15.00 H new ATOM 0 HE3 LYS A 24 9.647 -0.721 9.216 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 10.021 -1.084 11.602 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 8.709 -0.032 11.369 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 8.432 -1.654 11.789 1.00 15.00 H new ATOM 339 N SER A 25 6.275 -2.733 3.688 1.00 15.00 N ATOM 340 CA SER A 25 6.870 -2.725 2.320 1.00 15.00 C ATOM 341 C SER A 25 5.820 -3.134 1.285 1.00 15.00 C ATOM 342 O SER A 25 5.324 -4.243 1.295 1.00 15.00 O ATOM 343 CB SER A 25 7.997 -3.754 2.369 1.00 15.00 C ATOM 344 OG SER A 25 9.109 -3.203 3.064 1.00 15.00 O ATOM 0 H SER A 25 5.345 -3.146 3.754 1.00 15.00 H new ATOM 0 HA SER A 25 7.232 -1.737 2.035 1.00 15.00 H new ATOM 0 HB2 SER A 25 7.655 -4.661 2.868 1.00 15.00 H new ATOM 0 HB3 SER A 25 8.290 -4.037 1.358 1.00 15.00 H new ATOM 0 HG SER A 25 8.859 -2.336 3.446 1.00 15.00 H new ATOM 350 N ALA A 26 5.480 -2.248 0.390 1.00 15.00 N ATOM 351 CA ALA A 26 4.463 -2.587 -0.647 1.00 15.00 C ATOM 352 C ALA A 26 5.016 -2.286 -2.044 1.00 15.00 C ATOM 353 O ALA A 26 5.974 -1.555 -2.199 1.00 15.00 O ATOM 354 CB ALA A 26 3.265 -1.689 -0.332 1.00 15.00 C ATOM 0 H ALA A 26 5.862 -1.304 0.331 1.00 15.00 H new ATOM 0 HA ALA A 26 4.192 -3.643 -0.636 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.469 -1.878 -1.053 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.903 -1.905 0.673 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.568 -0.644 -0.392 1.00 15.00 H new ATOM 360 N ALA A 27 4.423 -2.848 -3.064 1.00 15.00 N ATOM 361 CA ALA A 27 4.920 -2.597 -4.450 1.00 15.00 C ATOM 362 C ALA A 27 4.314 -1.311 -5.012 1.00 15.00 C ATOM 363 O ALA A 27 5.014 -0.408 -5.423 1.00 15.00 O ATOM 364 CB ALA A 27 4.451 -3.802 -5.262 1.00 15.00 C ATOM 0 H ALA A 27 3.617 -3.469 -2.998 1.00 15.00 H new ATOM 0 HA ALA A 27 6.003 -2.476 -4.480 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.778 -3.693 -6.296 1.00 15.00 H new ATOM 0 HB2 ALA A 27 4.877 -4.713 -4.841 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.363 -3.862 -5.230 1.00 15.00 H new ATOM 370 N CYS A 28 3.016 -1.232 -5.035 1.00 15.00 N ATOM 371 CA CYS A 28 2.344 -0.014 -5.573 1.00 15.00 C ATOM 372 C CYS A 28 2.659 0.155 -7.063 1.00 15.00 C ATOM 373 O CYS A 28 3.781 -0.019 -7.494 1.00 15.00 O ATOM 374 CB CYS A 28 2.914 1.153 -4.763 1.00 15.00 C ATOM 375 SG CYS A 28 2.878 0.745 -2.999 1.00 15.00 S ATOM 0 H CYS A 28 2.385 -1.962 -4.703 1.00 15.00 H new ATOM 0 HA CYS A 28 1.259 -0.073 -5.486 1.00 15.00 H new ATOM 0 HB2 CYS A 28 3.937 1.361 -5.077 1.00 15.00 H new ATOM 0 HB3 CYS A 28 2.333 2.056 -4.949 1.00 15.00 H new ATOM 380 N THR A 29 1.672 0.489 -7.851 1.00 15.00 N ATOM 381 CA THR A 29 1.910 0.665 -9.314 1.00 15.00 C ATOM 382 C THR A 29 2.902 1.802 -9.563 1.00 15.00 C ATOM 383 O THR A 29 3.815 1.679 -10.355 1.00 15.00 O ATOM 384 CB THR A 29 0.542 1.010 -9.901 1.00 15.00 C ATOM 385 OG1 THR A 29 -0.262 1.618 -8.899 1.00 15.00 O ATOM 386 CG2 THR A 29 -0.140 -0.264 -10.403 1.00 15.00 C ATOM 0 H THR A 29 0.712 0.648 -7.546 1.00 15.00 H new ATOM 0 HA THR A 29 2.336 -0.229 -9.769 1.00 15.00 H new ATOM 0 HB THR A 29 0.669 1.701 -10.734 1.00 15.00 H new ATOM 0 HG1 THR A 29 -0.955 0.989 -8.610 1.00 15.00 H new ATOM 0 HG21 THR A 29 -1.115 -0.014 -10.821 1.00 15.00 H new ATOM 0 HG22 THR A 29 0.477 -0.728 -11.173 1.00 15.00 H new ATOM 0 HG23 THR A 29 -0.268 -0.959 -9.573 1.00 15.00 H new ATOM 394 N ARG A 30 2.730 2.908 -8.897 1.00 15.00 N ATOM 395 CA ARG A 30 3.665 4.052 -9.104 1.00 15.00 C ATOM 396 C ARG A 30 3.688 4.960 -7.872 1.00 15.00 C ATOM 397 O ARG A 30 3.373 4.544 -6.775 1.00 15.00 O ATOM 398 CB ARG A 30 3.110 4.805 -10.314 1.00 15.00 C ATOM 399 CG ARG A 30 1.738 5.386 -9.971 1.00 15.00 C ATOM 400 CD ARG A 30 1.462 6.600 -10.861 1.00 15.00 C ATOM 401 NE ARG A 30 0.111 6.354 -11.437 1.00 15.00 N ATOM 402 CZ ARG A 30 -0.630 7.360 -11.813 1.00 15.00 C ATOM 403 NH1 ARG A 30 -0.871 8.340 -10.985 1.00 15.00 N ATOM 404 NH2 ARG A 30 -1.130 7.387 -13.019 1.00 15.00 N ATOM 0 H ARG A 30 1.985 3.071 -8.220 1.00 15.00 H new ATOM 0 HA ARG A 30 4.690 3.717 -9.264 1.00 15.00 H new ATOM 0 HB2 ARG A 30 3.793 5.604 -10.602 1.00 15.00 H new ATOM 0 HB3 ARG A 30 3.028 4.132 -11.168 1.00 15.00 H new ATOM 0 HG2 ARG A 30 0.965 4.632 -10.116 1.00 15.00 H new ATOM 0 HG3 ARG A 30 1.706 5.677 -8.921 1.00 15.00 H new ATOM 0 HD2 ARG A 30 1.483 7.525 -10.285 1.00 15.00 H new ATOM 0 HD3 ARG A 30 2.214 6.695 -11.644 1.00 15.00 H new ATOM 0 HE ARG A 30 -0.235 5.400 -11.538 1.00 15.00 H new ATOM 0 HH11 ARG A 30 -0.480 8.320 -10.043 1.00 15.00 H new ATOM 0 HH12 ARG A 30 -1.450 9.126 -11.280 1.00 15.00 H new ATOM 0 HH21 ARG A 30 -0.941 6.622 -13.667 1.00 15.00 H new ATOM 0 HH22 ARG A 30 -1.709 8.173 -13.313 1.00 15.00 H new ATOM 418 N MET A 31 4.064 6.198 -8.047 1.00 15.00 N ATOM 419 CA MET A 31 4.111 7.137 -6.888 1.00 15.00 C ATOM 420 C MET A 31 3.753 8.554 -7.344 1.00 15.00 C ATOM 421 O MET A 31 4.611 9.336 -7.702 1.00 15.00 O ATOM 422 CB MET A 31 5.557 7.080 -6.395 1.00 15.00 C ATOM 423 CG MET A 31 5.657 6.128 -5.204 1.00 15.00 C ATOM 424 SD MET A 31 6.244 7.036 -3.753 1.00 15.00 S ATOM 425 CE MET A 31 7.841 7.546 -4.437 1.00 15.00 C ATOM 0 H MET A 31 4.341 6.600 -8.942 1.00 15.00 H new ATOM 0 HA MET A 31 3.402 6.867 -6.105 1.00 15.00 H new ATOM 0 HB2 MET A 31 6.212 6.743 -7.198 1.00 15.00 H new ATOM 0 HB3 MET A 31 5.893 8.076 -6.106 1.00 15.00 H new ATOM 0 HG2 MET A 31 4.684 5.683 -4.998 1.00 15.00 H new ATOM 0 HG3 MET A 31 6.339 5.310 -5.435 1.00 15.00 H new ATOM 0 HE1 MET A 31 8.591 7.551 -3.646 1.00 15.00 H new ATOM 0 HE2 MET A 31 8.142 6.847 -5.218 1.00 15.00 H new ATOM 0 HE3 MET A 31 7.753 8.547 -4.860 1.00 15.00 H new ATOM 435 N ALA A 32 2.491 8.889 -7.335 1.00 15.00 N ATOM 436 CA ALA A 32 2.081 10.255 -7.772 1.00 15.00 C ATOM 437 C ALA A 32 1.508 11.045 -6.593 1.00 15.00 C ATOM 438 O ALA A 32 0.800 12.016 -6.772 1.00 15.00 O ATOM 439 CB ALA A 32 1.000 10.023 -8.828 1.00 15.00 C ATOM 0 H ALA A 32 1.728 8.278 -7.045 1.00 15.00 H new ATOM 0 HA ALA A 32 2.922 10.830 -8.160 1.00 15.00 H new ATOM 0 HB1 ALA A 32 0.644 10.983 -9.202 1.00 15.00 H new ATOM 0 HB2 ALA A 32 1.415 9.444 -9.653 1.00 15.00 H new ATOM 0 HB3 ALA A 32 0.169 9.476 -8.383 1.00 15.00 H new ATOM 445 N CYS A 33 1.804 10.641 -5.387 1.00 15.00 N ATOM 446 CA CYS A 33 1.265 11.382 -4.210 1.00 15.00 C ATOM 447 C CYS A 33 2.387 12.118 -3.482 1.00 15.00 C ATOM 448 O CYS A 33 3.019 11.581 -2.594 1.00 15.00 O ATOM 449 CB CYS A 33 0.643 10.316 -3.309 1.00 15.00 C ATOM 450 SG CYS A 33 -1.087 10.740 -2.998 1.00 15.00 S ATOM 0 H CYS A 33 2.391 9.836 -5.166 1.00 15.00 H new ATOM 0 HA CYS A 33 0.535 12.136 -4.504 1.00 15.00 H new ATOM 0 HB2 CYS A 33 0.711 9.337 -3.783 1.00 15.00 H new ATOM 0 HB3 CYS A 33 1.190 10.253 -2.368 1.00 15.00 H new