USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 VAL N :NH3+ -169:sc= -0.484 (180deg=-0.885) USER MOD Single : A 2 SER OG : rot 180:sc= 0.577 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 111:sc= 0.135 USER MOD Single : A 13 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.065) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.257 X(o=-0.26,f=0.23) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 0.236 (180deg=-0.0362) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.009 -0.005 -0.633 1.00 1.00 N ATOM 2 CA VAL A 1 2.055 -0.009 -1.703 1.00 1.00 C ATOM 3 C VAL A 1 3.412 0.382 -1.103 1.00 1.00 C ATOM 4 O VAL A 1 3.487 1.224 -0.223 1.00 1.00 O ATOM 5 CB VAL A 1 1.676 0.979 -2.820 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.227 0.746 -3.257 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.828 2.419 -2.316 1.00 1.00 C ATOM 0 H1 VAL A 1 0.140 -0.446 -0.996 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.352 -0.541 0.190 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.808 0.975 -0.348 1.00 1.00 H new ATOM 0 HA VAL A 1 2.123 -1.011 -2.126 1.00 1.00 H new ATOM 0 HB VAL A 1 2.340 0.819 -3.670 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.032 1.450 -4.048 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.118 -0.273 -3.628 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.438 0.895 -2.406 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.558 3.113 -3.112 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.172 2.576 -1.460 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.862 2.593 -2.018 1.00 1.00 H new ATOM 19 N SER A 2 4.482 -0.205 -1.576 1.00 1.00 N ATOM 20 CA SER A 2 5.829 0.129 -1.044 1.00 1.00 C ATOM 21 C SER A 2 6.416 1.289 -1.852 1.00 1.00 C ATOM 22 O SER A 2 6.134 1.447 -3.029 1.00 1.00 O ATOM 23 CB SER A 2 6.753 -1.090 -1.140 1.00 1.00 C ATOM 24 OG SER A 2 8.058 -0.695 -1.569 1.00 1.00 O ATOM 0 H SER A 2 4.475 -0.908 -2.315 1.00 1.00 H new ATOM 0 HA SER A 2 5.741 0.419 0.003 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.816 -1.583 -0.170 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.337 -1.815 -1.840 1.00 1.00 H new ATOM 0 HG SER A 2 8.637 -1.484 -1.624 1.00 1.00 H new ATOM 30 N CYS A 3 7.255 2.081 -1.232 1.00 1.00 N ATOM 31 CA CYS A 3 7.892 3.211 -1.951 1.00 1.00 C ATOM 32 C CYS A 3 9.289 2.779 -2.426 1.00 1.00 C ATOM 33 O CYS A 3 10.203 3.581 -2.514 1.00 1.00 O ATOM 34 CB CYS A 3 7.996 4.428 -1.021 1.00 1.00 C ATOM 35 SG CYS A 3 6.446 4.632 -0.103 1.00 1.00 S ATOM 0 H CYS A 3 7.523 1.987 -0.252 1.00 1.00 H new ATOM 0 HA CYS A 3 7.288 3.487 -2.815 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.826 4.297 -0.327 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.206 5.325 -1.603 1.00 1.00 H new ATOM 40 N GLU A 4 9.448 1.509 -2.735 1.00 1.00 N ATOM 41 CA GLU A 4 10.763 0.997 -3.206 1.00 1.00 C ATOM 42 C GLU A 4 10.568 0.150 -4.470 1.00 1.00 C ATOM 43 O GLU A 4 11.175 0.407 -5.492 1.00 1.00 O ATOM 44 CB GLU A 4 11.409 0.144 -2.108 1.00 1.00 C ATOM 45 CG GLU A 4 11.900 1.047 -0.970 1.00 1.00 C ATOM 46 CD GLU A 4 13.188 1.763 -1.395 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.248 1.177 -1.245 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.092 2.889 -1.861 1.00 1.00 O ATOM 0 H GLU A 4 8.711 0.806 -2.678 1.00 1.00 H new ATOM 0 HA GLU A 4 11.414 1.841 -3.436 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.689 -0.579 -1.726 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.243 -0.424 -2.520 1.00 1.00 H new ATOM 0 HG2 GLU A 4 11.133 1.779 -0.717 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.082 0.453 -0.074 1.00 1.00 H new ATOM 55 N ASP A 5 9.723 -0.848 -4.405 1.00 1.00 N ATOM 56 CA ASP A 5 9.483 -1.723 -5.604 1.00 1.00 C ATOM 57 C ASP A 5 8.718 -0.946 -6.688 1.00 1.00 C ATOM 58 O ASP A 5 8.996 -1.086 -7.865 1.00 1.00 O ATOM 59 CB ASP A 5 8.673 -2.979 -5.216 1.00 1.00 C ATOM 60 CG ASP A 5 7.687 -2.680 -4.078 1.00 1.00 C ATOM 61 OD1 ASP A 5 6.734 -1.954 -4.312 1.00 1.00 O ATOM 62 OD2 ASP A 5 7.902 -3.193 -2.993 1.00 1.00 O ATOM 0 H ASP A 5 9.186 -1.099 -3.575 1.00 1.00 H new ATOM 0 HA ASP A 5 10.454 -2.031 -5.991 1.00 1.00 H new ATOM 0 HB2 ASP A 5 8.127 -3.345 -6.086 1.00 1.00 H new ATOM 0 HB3 ASP A 5 9.354 -3.773 -4.910 1.00 1.00 H new ATOM 67 N CYS A 6 7.754 -0.140 -6.299 1.00 1.00 N ATOM 68 CA CYS A 6 6.961 0.633 -7.302 1.00 1.00 C ATOM 69 C CYS A 6 7.864 1.604 -8.086 1.00 1.00 C ATOM 70 O CYS A 6 7.837 1.597 -9.303 1.00 1.00 O ATOM 71 CB CYS A 6 5.850 1.408 -6.589 1.00 1.00 C ATOM 72 SG CYS A 6 5.116 2.599 -7.740 1.00 1.00 S ATOM 0 H CYS A 6 7.485 0.013 -5.327 1.00 1.00 H new ATOM 0 HA CYS A 6 6.519 -0.067 -8.012 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.087 0.720 -6.224 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.253 1.927 -5.719 1.00 1.00 H new ATOM 77 N PRO A 7 8.645 2.409 -7.382 1.00 1.00 N ATOM 78 CA PRO A 7 9.555 3.381 -8.025 1.00 1.00 C ATOM 79 C PRO A 7 10.742 2.662 -8.683 1.00 1.00 C ATOM 80 O PRO A 7 11.225 3.083 -9.720 1.00 1.00 O ATOM 81 CB PRO A 7 10.005 4.285 -6.872 1.00 1.00 C ATOM 82 CG PRO A 7 9.778 3.475 -5.576 1.00 1.00 C ATOM 83 CD PRO A 7 8.702 2.425 -5.902 1.00 1.00 C ATOM 0 HA PRO A 7 9.079 3.947 -8.826 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.054 4.561 -6.980 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.432 5.212 -6.857 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.702 2.996 -5.251 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.453 4.125 -4.764 1.00 1.00 H new ATOM 0 HD2 PRO A 7 8.968 1.446 -5.503 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.739 2.695 -5.469 1.00 1.00 H new ATOM 91 N GLU A 8 11.203 1.571 -8.106 1.00 1.00 N ATOM 92 CA GLU A 8 12.339 0.821 -8.722 1.00 1.00 C ATOM 93 C GLU A 8 11.892 0.277 -10.077 1.00 1.00 C ATOM 94 O GLU A 8 12.583 0.416 -11.075 1.00 1.00 O ATOM 95 CB GLU A 8 12.757 -0.331 -7.805 1.00 1.00 C ATOM 96 CG GLU A 8 13.858 -1.161 -8.475 1.00 1.00 C ATOM 97 CD GLU A 8 13.269 -2.480 -8.992 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.080 -3.380 -8.187 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.019 -2.570 -10.185 1.00 1.00 O ATOM 0 H GLU A 8 10.840 1.174 -7.240 1.00 1.00 H new ATOM 0 HA GLU A 8 13.193 1.485 -8.858 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.115 0.062 -6.853 1.00 1.00 H new ATOM 0 HB3 GLU A 8 11.896 -0.963 -7.586 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.299 -0.600 -9.299 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.658 -1.363 -7.763 1.00 1.00 H new ATOM 106 N HIS A 9 10.726 -0.304 -10.119 1.00 1.00 N ATOM 107 CA HIS A 9 10.199 -0.836 -11.406 1.00 1.00 C ATOM 108 C HIS A 9 9.916 0.326 -12.350 1.00 1.00 C ATOM 109 O HIS A 9 9.972 0.184 -13.558 1.00 1.00 O ATOM 110 CB HIS A 9 8.913 -1.633 -11.160 1.00 1.00 C ATOM 111 CG HIS A 9 8.729 -2.640 -12.262 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.509 -3.783 -12.359 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.862 -2.687 -13.326 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.099 -4.464 -13.445 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.096 -3.839 -14.071 1.00 1.00 N ATOM 0 H HIS A 9 10.113 -0.434 -9.314 1.00 1.00 H new ATOM 0 HA HIS A 9 10.940 -1.499 -11.854 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.965 -2.139 -10.196 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.057 -0.960 -11.121 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.112 -1.943 -13.551 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.527 -5.400 -13.771 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.607 -4.142 -14.914 1.00 1.00 H new ATOM 123 N CYS A 10 9.659 1.493 -11.806 1.00 1.00 N ATOM 124 CA CYS A 10 9.428 2.686 -12.667 1.00 1.00 C ATOM 125 C CYS A 10 10.786 3.135 -13.212 1.00 1.00 C ATOM 126 O CYS A 10 10.890 3.635 -14.315 1.00 1.00 O ATOM 127 CB CYS A 10 8.796 3.812 -11.838 1.00 1.00 C ATOM 128 SG CYS A 10 7.223 4.306 -12.590 1.00 1.00 S ATOM 0 H CYS A 10 9.600 1.666 -10.802 1.00 1.00 H new ATOM 0 HA CYS A 10 8.751 2.443 -13.486 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.632 3.476 -10.814 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.472 4.666 -11.789 1.00 1.00 H new ATOM 133 N SER A 11 11.840 2.921 -12.446 1.00 1.00 N ATOM 134 CA SER A 11 13.212 3.302 -12.911 1.00 1.00 C ATOM 135 C SER A 11 13.568 2.476 -14.152 1.00 1.00 C ATOM 136 O SER A 11 14.312 2.920 -15.006 1.00 1.00 O ATOM 137 CB SER A 11 14.227 3.025 -11.797 1.00 1.00 C ATOM 138 OG SER A 11 15.348 3.883 -11.957 1.00 1.00 O ATOM 0 H SER A 11 11.803 2.498 -11.519 1.00 1.00 H new ATOM 0 HA SER A 11 13.235 4.363 -13.159 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.767 3.187 -10.822 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.545 1.983 -11.830 1.00 1.00 H new ATOM 0 HG SER A 11 15.998 3.709 -11.244 1.00 1.00 H new ATOM 144 N THR A 12 13.025 1.276 -14.246 1.00 1.00 N ATOM 145 CA THR A 12 13.289 0.383 -15.420 1.00 1.00 C ATOM 146 C THR A 12 13.261 1.194 -16.725 1.00 1.00 C ATOM 147 O THR A 12 14.135 1.059 -17.563 1.00 1.00 O ATOM 148 CB THR A 12 12.196 -0.686 -15.477 1.00 1.00 C ATOM 149 OG1 THR A 12 12.203 -1.436 -14.266 1.00 1.00 O ATOM 150 CG2 THR A 12 12.449 -1.623 -16.661 1.00 1.00 C ATOM 0 H THR A 12 12.401 0.877 -13.545 1.00 1.00 H new ATOM 0 HA THR A 12 14.271 -0.076 -15.309 1.00 1.00 H new ATOM 0 HB THR A 12 11.226 -0.204 -15.602 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.391 -1.239 -13.754 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.668 -2.382 -16.697 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.440 -1.049 -17.588 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.419 -2.106 -16.542 1.00 1.00 H new ATOM 158 N GLN A 13 12.266 2.037 -16.898 1.00 1.00 N ATOM 159 CA GLN A 13 12.175 2.860 -18.142 1.00 1.00 C ATOM 160 C GLN A 13 12.351 4.346 -17.783 1.00 1.00 C ATOM 161 O GLN A 13 11.566 5.187 -18.185 1.00 1.00 O ATOM 162 CB GLN A 13 10.808 2.627 -18.804 1.00 1.00 C ATOM 163 CG GLN A 13 11.000 1.899 -20.137 1.00 1.00 C ATOM 164 CD GLN A 13 11.226 0.405 -19.882 1.00 1.00 C ATOM 165 OE1 GLN A 13 10.284 -0.331 -19.693 1.00 1.00 O ATOM 166 NE2 GLN A 13 12.444 -0.063 -19.868 1.00 1.00 N ATOM 0 H GLN A 13 11.513 2.188 -16.227 1.00 1.00 H new ATOM 0 HA GLN A 13 12.960 2.571 -18.840 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.169 2.038 -18.145 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.305 3.580 -18.968 1.00 1.00 H new ATOM 0 HG2 GLN A 13 10.124 2.041 -20.770 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.851 2.319 -20.673 1.00 1.00 H new ATOM 0 HE21 GLN A 13 13.233 0.563 -20.028 1.00 1.00 H new ATOM 0 HE22 GLN A 13 12.607 -1.055 -19.697 1.00 1.00 H new ATOM 175 N LYS A 14 13.381 4.659 -17.014 1.00 1.00 N ATOM 176 CA LYS A 14 13.654 6.074 -16.586 1.00 1.00 C ATOM 177 C LYS A 14 12.344 6.766 -16.176 1.00 1.00 C ATOM 178 O LYS A 14 12.118 7.930 -16.460 1.00 1.00 O ATOM 179 CB LYS A 14 14.367 6.853 -17.713 1.00 1.00 C ATOM 180 CG LYS A 14 13.514 6.886 -18.985 1.00 1.00 C ATOM 181 CD LYS A 14 14.228 7.711 -20.057 1.00 1.00 C ATOM 182 CE LYS A 14 14.207 9.192 -19.670 1.00 1.00 C ATOM 183 NZ LYS A 14 14.907 9.992 -20.716 1.00 1.00 N ATOM 0 H LYS A 14 14.053 3.978 -16.661 1.00 1.00 H new ATOM 0 HA LYS A 14 14.316 6.059 -15.720 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.572 7.871 -17.382 1.00 1.00 H new ATOM 0 HB3 LYS A 14 15.329 6.388 -17.928 1.00 1.00 H new ATOM 0 HG2 LYS A 14 13.341 5.872 -19.346 1.00 1.00 H new ATOM 0 HG3 LYS A 14 12.537 7.318 -18.769 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.257 7.369 -20.167 1.00 1.00 H new ATOM 0 HD3 LYS A 14 13.741 7.571 -21.022 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.178 9.536 -19.563 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.693 9.333 -18.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.892 10.998 -20.452 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.893 9.670 -20.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 14.425 9.867 -21.629 1.00 1.00 H new ATOM 197 N ALA A 15 11.485 6.041 -15.500 1.00 1.00 N ATOM 198 CA ALA A 15 10.181 6.611 -15.044 1.00 1.00 C ATOM 199 C ALA A 15 10.300 7.044 -13.575 1.00 1.00 C ATOM 200 O ALA A 15 11.265 6.725 -12.900 1.00 1.00 O ATOM 201 CB ALA A 15 9.088 5.544 -15.183 1.00 1.00 C ATOM 0 H ALA A 15 11.636 5.066 -15.242 1.00 1.00 H new ATOM 0 HA ALA A 15 9.923 7.477 -15.654 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.134 5.955 -14.852 1.00 1.00 H new ATOM 0 HB2 ALA A 15 9.009 5.238 -16.226 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.343 4.680 -14.570 1.00 1.00 H new ATOM 207 N GLN A 16 9.329 7.774 -13.079 1.00 1.00 N ATOM 208 CA GLN A 16 9.382 8.240 -11.656 1.00 1.00 C ATOM 209 C GLN A 16 8.050 7.946 -10.955 1.00 1.00 C ATOM 210 O GLN A 16 7.026 8.521 -11.276 1.00 1.00 O ATOM 211 CB GLN A 16 9.671 9.750 -11.613 1.00 1.00 C ATOM 212 CG GLN A 16 8.813 10.489 -12.651 1.00 1.00 C ATOM 213 CD GLN A 16 9.622 10.707 -13.935 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.356 10.086 -14.947 1.00 1.00 O ATOM 215 NE2 GLN A 16 10.608 11.565 -13.938 1.00 1.00 N ATOM 0 H GLN A 16 8.502 8.067 -13.598 1.00 1.00 H new ATOM 0 HA GLN A 16 10.179 7.707 -11.139 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.462 10.138 -10.616 1.00 1.00 H new ATOM 0 HB3 GLN A 16 10.728 9.930 -11.810 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.914 9.912 -12.870 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.486 11.448 -12.249 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.833 12.087 -13.091 1.00 1.00 H new ATOM 0 HE22 GLN A 16 11.153 11.713 -14.788 1.00 1.00 H new ATOM 224 N ALA A 17 8.065 7.049 -9.997 1.00 1.00 N ATOM 225 CA ALA A 17 6.818 6.703 -9.259 1.00 1.00 C ATOM 226 C ALA A 17 6.744 7.511 -7.959 1.00 1.00 C ATOM 227 O ALA A 17 7.674 7.515 -7.171 1.00 1.00 O ATOM 228 CB ALA A 17 6.814 5.207 -8.935 1.00 1.00 C ATOM 0 H ALA A 17 8.896 6.541 -9.696 1.00 1.00 H new ATOM 0 HA ALA A 17 5.954 6.942 -9.879 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.902 4.954 -8.395 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.858 4.634 -9.861 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.679 4.966 -8.318 1.00 1.00 H new ATOM 234 N LYS A 18 5.647 8.195 -7.732 1.00 1.00 N ATOM 235 CA LYS A 18 5.508 9.007 -6.489 1.00 1.00 C ATOM 236 C LYS A 18 4.739 8.207 -5.425 1.00 1.00 C ATOM 237 O LYS A 18 3.526 8.095 -5.466 1.00 1.00 O ATOM 238 CB LYS A 18 4.781 10.329 -6.789 1.00 1.00 C ATOM 239 CG LYS A 18 3.527 10.076 -7.632 1.00 1.00 C ATOM 240 CD LYS A 18 2.511 11.197 -7.389 1.00 1.00 C ATOM 241 CE LYS A 18 1.661 10.867 -6.159 1.00 1.00 C ATOM 242 NZ LYS A 18 1.827 11.938 -5.133 1.00 1.00 N ATOM 0 H LYS A 18 4.842 8.223 -8.358 1.00 1.00 H new ATOM 0 HA LYS A 18 6.503 9.239 -6.109 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.505 10.819 -5.855 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.451 11.007 -7.318 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.790 10.032 -8.689 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.090 9.112 -7.372 1.00 1.00 H new ATOM 0 HD2 LYS A 18 3.029 12.144 -7.241 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.871 11.317 -8.263 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.612 10.780 -6.442 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.960 9.904 -5.746 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.995 11.952 -4.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.680 11.749 -4.569 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.921 12.860 -5.605 1.00 1.00 H new ATOM 256 N CYS A 19 5.450 7.659 -4.467 1.00 1.00 N ATOM 257 CA CYS A 19 4.795 6.870 -3.378 1.00 1.00 C ATOM 258 C CYS A 19 4.291 7.839 -2.301 1.00 1.00 C ATOM 259 O CYS A 19 5.069 8.383 -1.534 1.00 1.00 O ATOM 260 CB CYS A 19 5.819 5.897 -2.782 1.00 1.00 C ATOM 261 SG CYS A 19 5.026 4.863 -1.526 1.00 1.00 S ATOM 0 H CYS A 19 6.465 7.726 -4.394 1.00 1.00 H new ATOM 0 HA CYS A 19 3.952 6.301 -3.771 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.240 5.271 -3.569 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.646 6.452 -2.340 1.00 1.00 H new ATOM 266 N ASP A 20 2.998 8.079 -2.254 1.00 1.00 N ATOM 267 CA ASP A 20 2.446 9.034 -1.244 1.00 1.00 C ATOM 268 C ASP A 20 1.112 8.535 -0.686 1.00 1.00 C ATOM 269 O ASP A 20 0.271 8.037 -1.413 1.00 1.00 O ATOM 270 CB ASP A 20 2.240 10.402 -1.909 1.00 1.00 C ATOM 271 CG ASP A 20 3.600 11.064 -2.165 1.00 1.00 C ATOM 272 OD1 ASP A 20 4.096 11.719 -1.265 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.120 10.903 -3.258 1.00 1.00 O ATOM 0 H ASP A 20 2.306 7.654 -2.871 1.00 1.00 H new ATOM 0 HA ASP A 20 3.153 9.116 -0.419 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.701 10.283 -2.849 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.629 11.039 -1.270 1.00 1.00 H new ATOM 278 N ASN A 21 0.920 8.673 0.604 1.00 1.00 N ATOM 279 CA ASN A 21 -0.343 8.216 1.252 1.00 1.00 C ATOM 280 C ASN A 21 -0.556 6.729 0.948 1.00 1.00 C ATOM 281 O ASN A 21 -1.653 6.298 0.628 1.00 1.00 O ATOM 282 CB ASN A 21 -1.519 9.042 0.708 1.00 1.00 C ATOM 283 CG ASN A 21 -2.497 9.356 1.843 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.441 10.417 2.432 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.398 8.471 2.178 1.00 1.00 N ATOM 0 H ASN A 21 1.598 9.090 1.242 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.280 8.354 2.331 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.152 9.968 0.265 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.029 8.491 -0.082 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.053 8.671 2.933 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.446 7.580 1.684 1.00 1.00 H new ATOM 292 N ASP A 22 0.489 5.942 1.029 1.00 1.00 N ATOM 293 CA ASP A 22 0.381 4.485 0.721 1.00 1.00 C ATOM 294 C ASP A 22 -0.136 4.315 -0.706 1.00 1.00 C ATOM 295 O ASP A 22 -0.770 3.327 -1.035 1.00 1.00 O ATOM 296 CB ASP A 22 -0.567 3.814 1.721 1.00 1.00 C ATOM 297 CG ASP A 22 -0.202 2.333 1.874 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.751 2.048 2.572 1.00 1.00 O ATOM 299 OD2 ASP A 22 -0.889 1.510 1.293 1.00 1.00 O ATOM 0 H ASP A 22 1.422 6.253 1.299 1.00 1.00 H new ATOM 0 HA ASP A 22 1.360 4.013 0.805 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.504 4.315 2.687 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.597 3.910 1.379 1.00 1.00 H new ATOM 304 N LYS A 23 0.120 5.281 -1.565 1.00 1.00 N ATOM 305 CA LYS A 23 -0.347 5.203 -2.970 1.00 1.00 C ATOM 306 C LYS A 23 0.800 5.614 -3.894 1.00 1.00 C ATOM 307 O LYS A 23 1.210 6.761 -3.918 1.00 1.00 O ATOM 308 CB LYS A 23 -1.541 6.153 -3.134 1.00 1.00 C ATOM 309 CG LYS A 23 -1.717 6.540 -4.603 1.00 1.00 C ATOM 310 CD LYS A 23 -1.438 8.037 -4.789 1.00 1.00 C ATOM 311 CE LYS A 23 -2.284 8.854 -3.807 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.552 10.205 -4.380 1.00 1.00 N ATOM 0 H LYS A 23 0.641 6.128 -1.337 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.656 4.189 -3.225 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.448 5.674 -2.766 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.387 7.048 -2.531 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.039 5.955 -5.225 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.730 6.307 -4.930 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -0.380 8.241 -4.627 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -1.667 8.333 -5.813 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.224 8.340 -3.606 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.763 8.949 -2.854 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.126 10.758 -3.712 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.651 10.695 -4.550 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.066 10.105 -5.278 1.00 1.00 H new ATOM 326 N CYS A 24 1.331 4.679 -4.641 1.00 1.00 N ATOM 327 CA CYS A 24 2.465 5.000 -5.552 1.00 1.00 C ATOM 328 C CYS A 24 1.942 5.242 -6.969 1.00 1.00 C ATOM 329 O CYS A 24 1.333 4.377 -7.577 1.00 1.00 O ATOM 330 CB CYS A 24 3.457 3.840 -5.554 1.00 1.00 C ATOM 331 SG CYS A 24 4.859 4.254 -6.617 1.00 1.00 S ATOM 0 H CYS A 24 1.025 3.706 -4.657 1.00 1.00 H new ATOM 0 HA CYS A 24 2.966 5.903 -5.203 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.802 3.640 -4.540 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.971 2.932 -5.911 1.00 1.00 H new ATOM 336 N VAL A 25 2.183 6.418 -7.499 1.00 1.00 N ATOM 337 CA VAL A 25 1.715 6.744 -8.877 1.00 1.00 C ATOM 338 C VAL A 25 2.915 6.686 -9.833 1.00 1.00 C ATOM 339 O VAL A 25 3.727 7.596 -9.881 1.00 1.00 O ATOM 340 CB VAL A 25 1.096 8.151 -8.896 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.249 8.322 -10.160 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.206 8.344 -7.664 1.00 1.00 C ATOM 0 H VAL A 25 2.688 7.169 -7.029 1.00 1.00 H new ATOM 0 HA VAL A 25 0.959 6.025 -9.192 1.00 1.00 H new ATOM 0 HB VAL A 25 1.896 8.892 -8.886 1.00 1.00 H new ATOM 0 HG11 VAL A 25 -0.189 9.320 -10.172 1.00 1.00 H new ATOM 0 HG12 VAL A 25 0.878 8.191 -11.040 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.546 7.576 -10.169 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.230 9.343 -7.683 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.591 7.600 -7.671 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.805 8.226 -6.761 1.00 1.00 H new ATOM 352 N CYS A 26 3.036 5.615 -10.583 1.00 1.00 N ATOM 353 CA CYS A 26 4.183 5.477 -11.533 1.00 1.00 C ATOM 354 C CYS A 26 3.998 6.441 -12.710 1.00 1.00 C ATOM 355 O CYS A 26 3.055 6.332 -13.475 1.00 1.00 O ATOM 356 CB CYS A 26 4.255 4.034 -12.052 1.00 1.00 C ATOM 357 SG CYS A 26 5.826 3.287 -11.546 1.00 1.00 S ATOM 0 H CYS A 26 2.386 4.829 -10.577 1.00 1.00 H new ATOM 0 HA CYS A 26 5.110 5.718 -11.014 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.421 3.453 -11.659 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.168 4.022 -13.138 1.00 1.00 H new ATOM 362 N GLU A 27 4.899 7.383 -12.854 1.00 1.00 N ATOM 363 CA GLU A 27 4.805 8.369 -13.972 1.00 1.00 C ATOM 364 C GLU A 27 5.894 8.055 -15.010 1.00 1.00 C ATOM 365 O GLU A 27 7.068 8.225 -14.738 1.00 1.00 O ATOM 366 CB GLU A 27 5.000 9.786 -13.412 1.00 1.00 C ATOM 367 CG GLU A 27 5.144 10.802 -14.557 1.00 1.00 C ATOM 368 CD GLU A 27 3.821 10.928 -15.325 1.00 1.00 C ATOM 369 OE1 GLU A 27 2.840 11.337 -14.722 1.00 1.00 O ATOM 370 OE2 GLU A 27 3.815 10.622 -16.505 1.00 1.00 O ATOM 0 H GLU A 27 5.702 7.510 -12.238 1.00 1.00 H new ATOM 0 HA GLU A 27 3.827 8.306 -14.449 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.151 10.055 -12.784 1.00 1.00 H new ATOM 0 HB3 GLU A 27 5.887 9.814 -12.779 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.434 11.773 -14.156 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.937 10.487 -15.235 1.00 1.00 H new ATOM 377 N PRO A 28 5.470 7.610 -16.172 1.00 1.00 N ATOM 378 CA PRO A 28 6.391 7.265 -17.276 1.00 1.00 C ATOM 379 C PRO A 28 6.937 8.537 -17.937 1.00 1.00 C ATOM 380 O PRO A 28 6.222 9.505 -18.133 1.00 1.00 O ATOM 381 CB PRO A 28 5.514 6.465 -18.244 1.00 1.00 C ATOM 382 CG PRO A 28 4.053 6.862 -17.938 1.00 1.00 C ATOM 383 CD PRO A 28 4.040 7.409 -16.499 1.00 1.00 C ATOM 0 HA PRO A 28 7.265 6.703 -16.947 1.00 1.00 H new ATOM 0 HB2 PRO A 28 5.770 6.693 -19.279 1.00 1.00 H new ATOM 0 HB3 PRO A 28 5.662 5.394 -18.108 1.00 1.00 H new ATOM 0 HG2 PRO A 28 3.700 7.615 -18.642 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.390 6.002 -18.032 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.482 8.343 -16.433 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.569 6.707 -15.811 1.00 1.00 H new ATOM 391 N ILE A 29 8.206 8.538 -18.276 1.00 1.00 N ATOM 392 CA ILE A 29 8.824 9.740 -18.920 1.00 1.00 C ATOM 393 C ILE A 29 8.189 9.995 -20.303 1.00 1.00 C ATOM 394 O ILE A 29 8.073 11.154 -20.669 1.00 1.00 O ATOM 395 CB ILE A 29 10.342 9.518 -19.057 1.00 1.00 C ATOM 396 CG1 ILE A 29 11.044 10.870 -19.232 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.646 8.622 -20.262 1.00 1.00 C ATOM 398 CD1 ILE A 29 11.871 11.184 -17.985 1.00 1.00 C ATOM 399 OXT ILE A 29 7.826 9.037 -20.971 1.00 1.00 O ATOM 0 H ILE A 29 8.842 7.753 -18.133 1.00 1.00 H new ATOM 0 HA ILE A 29 8.643 10.616 -18.298 1.00 1.00 H new ATOM 0 HB ILE A 29 10.708 9.028 -18.155 1.00 1.00 H new ATOM 0 HG12 ILE A 29 11.688 10.846 -20.111 1.00 1.00 H new ATOM 0 HG13 ILE A 29 10.307 11.655 -19.399 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.723 8.476 -20.344 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.157 7.657 -20.130 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.274 9.096 -21.171 1.00 1.00 H new ATOM 0 HD11 ILE A 29 12.369 12.145 -18.111 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.216 11.226 -17.115 1.00 1.00 H new ATOM 0 HD13 ILE A 29 12.619 10.404 -17.838 1.00 1.00 H new TER 411 ILE A 29