USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 ALA N :NH3+ -124:sc= 0.0941 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0322) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -123:sc=-0.00821 (180deg=-0.579) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.558 2.271 13.914 1.00 0.00 N ATOM 2 CA ALA A 1 1.277 3.702 14.196 1.00 0.00 C ATOM 3 C ALA A 1 -0.053 4.129 13.583 1.00 0.00 C ATOM 4 O ALA A 1 -0.851 3.290 13.163 1.00 0.00 O ATOM 5 CB ALA A 1 2.406 4.575 13.667 1.00 0.00 C ATOM 0 H1 ALA A 1 1.712 1.765 14.809 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.749 1.850 13.413 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.409 2.195 13.322 1.00 0.00 H new ATOM 0 HA ALA A 1 1.209 3.828 15.277 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.187 5.621 13.880 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.341 4.294 14.151 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.499 4.436 12.590 1.00 0.00 H new ATOM 13 N LYS A 2 -0.286 5.437 13.534 1.00 0.00 N ATOM 14 CA LYS A 2 -1.521 5.972 12.972 1.00 0.00 C ATOM 15 C LYS A 2 -1.343 6.337 11.498 1.00 0.00 C ATOM 16 O LYS A 2 -2.138 7.092 10.937 1.00 0.00 O ATOM 17 CB LYS A 2 -1.975 7.199 13.766 1.00 0.00 C ATOM 18 CG LYS A 2 -3.245 6.965 14.567 1.00 0.00 C ATOM 19 CD LYS A 2 -3.653 8.207 15.341 1.00 0.00 C ATOM 20 CE LYS A 2 -4.738 8.985 14.614 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.336 10.043 15.474 1.00 0.00 N ATOM 0 H LYS A 2 0.363 6.145 13.876 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.286 5.199 13.041 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.177 7.499 14.445 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.136 8.028 13.078 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.052 6.673 13.895 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.092 6.137 15.260 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.010 7.920 16.330 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.783 8.846 15.490 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.318 9.441 13.717 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.519 8.299 14.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.071 10.550 14.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.759 9.606 16.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.596 10.713 15.765 1.00 0.00 H new ATOM 35 N LYS A 3 -0.300 5.794 10.875 1.00 0.00 N ATOM 36 CA LYS A 3 -0.026 6.062 9.468 1.00 0.00 C ATOM 37 C LYS A 3 0.532 4.830 8.774 1.00 0.00 C ATOM 38 O LYS A 3 1.061 4.924 7.666 1.00 0.00 O ATOM 39 CB LYS A 3 0.945 7.235 9.323 1.00 0.00 C ATOM 40 CG LYS A 3 2.317 6.967 9.918 1.00 0.00 C ATOM 41 CD LYS A 3 3.381 7.846 9.281 1.00 0.00 C ATOM 42 CE LYS A 3 3.797 7.319 7.918 1.00 0.00 C ATOM 43 NZ LYS A 3 4.681 8.276 7.197 1.00 0.00 N ATOM 0 H LYS A 3 0.368 5.167 11.323 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.969 6.325 8.989 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.057 7.474 8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.515 8.113 9.804 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.290 7.147 10.993 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.578 5.918 9.777 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.001 8.862 9.179 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.252 7.896 9.934 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.315 6.368 8.040 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.908 7.124 7.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.010 7.844 6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.151 9.145 6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.500 8.509 7.794 1.00 0.00 H new ATOM 57 N VAL A 4 0.364 3.659 9.394 1.00 0.00 N ATOM 58 CA VAL A 4 0.810 2.419 8.771 1.00 0.00 C ATOM 59 C VAL A 4 0.152 2.304 7.402 1.00 0.00 C ATOM 60 O VAL A 4 0.618 1.586 6.517 1.00 0.00 O ATOM 61 CB VAL A 4 0.456 1.184 9.625 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.047 1.103 9.850 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.978 -0.089 8.972 1.00 0.00 C ATOM 0 H VAL A 4 -0.070 3.548 10.310 1.00 0.00 H new ATOM 0 HA VAL A 4 1.896 2.447 8.679 1.00 0.00 H new ATOM 0 HB VAL A 4 0.940 1.287 10.596 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.278 0.226 10.454 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.386 2.000 10.368 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.555 1.025 8.889 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.718 -0.948 9.590 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.529 -0.202 7.985 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.062 -0.029 8.872 1.00 0.00 H new ATOM 73 N SER A 5 -0.929 3.066 7.251 1.00 0.00 N ATOM 74 CA SER A 5 -1.691 3.142 6.020 1.00 0.00 C ATOM 75 C SER A 5 -0.772 3.202 4.812 1.00 0.00 C ATOM 76 O SER A 5 -1.099 2.706 3.737 1.00 0.00 O ATOM 77 CB SER A 5 -2.570 4.390 6.067 1.00 0.00 C ATOM 78 OG SER A 5 -3.593 4.340 5.088 1.00 0.00 O ATOM 0 H SER A 5 -1.301 3.655 7.996 1.00 0.00 H new ATOM 0 HA SER A 5 -2.308 2.248 5.926 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.016 4.485 7.057 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.955 5.276 5.908 1.00 0.00 H new ATOM 0 HG SER A 5 -4.139 5.152 5.144 1.00 0.00 H new ATOM 84 N LYS A 6 0.383 3.811 5.011 1.00 0.00 N ATOM 85 CA LYS A 6 1.375 3.941 3.954 1.00 0.00 C ATOM 86 C LYS A 6 1.811 2.565 3.476 1.00 0.00 C ATOM 87 O LYS A 6 1.826 2.290 2.276 1.00 0.00 O ATOM 88 CB LYS A 6 2.585 4.739 4.446 1.00 0.00 C ATOM 89 CG LYS A 6 3.158 5.683 3.402 1.00 0.00 C ATOM 90 CD LYS A 6 4.168 6.642 4.012 1.00 0.00 C ATOM 91 CE LYS A 6 4.893 7.443 2.943 1.00 0.00 C ATOM 92 NZ LYS A 6 6.193 7.978 3.435 1.00 0.00 N ATOM 0 H LYS A 6 0.660 4.227 5.900 1.00 0.00 H new ATOM 0 HA LYS A 6 0.925 4.479 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.296 5.315 5.325 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.363 4.044 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.635 5.105 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.350 6.250 2.940 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.659 7.322 4.695 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.893 6.081 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.067 6.811 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.261 8.269 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.656 8.518 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.026 8.601 4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.807 7.189 3.722 1.00 0.00 H new ATOM 106 N ARG A 7 2.144 1.694 4.423 1.00 0.00 N ATOM 107 CA ARG A 7 2.551 0.339 4.086 1.00 0.00 C ATOM 108 C ARG A 7 1.400 -0.382 3.402 1.00 0.00 C ATOM 109 O ARG A 7 1.595 -1.108 2.427 1.00 0.00 O ATOM 110 CB ARG A 7 2.981 -0.425 5.338 1.00 0.00 C ATOM 111 CG ARG A 7 4.442 -0.221 5.704 1.00 0.00 C ATOM 112 CD ARG A 7 4.811 -0.978 6.969 1.00 0.00 C ATOM 113 NE ARG A 7 6.258 -1.069 7.149 1.00 0.00 N ATOM 114 CZ ARG A 7 6.845 -1.359 8.308 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.113 -1.589 9.392 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.168 -1.419 8.385 1.00 0.00 N ATOM 0 H ARG A 7 2.140 1.902 5.422 1.00 0.00 H new ATOM 0 HA ARG A 7 3.403 0.387 3.408 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.358 -0.112 6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.799 -1.489 5.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.074 -0.555 4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.638 0.842 5.845 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.369 -0.480 7.832 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.387 -1.981 6.928 1.00 0.00 H new ATOM 0 HE ARG A 7 6.854 -0.900 6.338 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.095 -1.544 9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.568 -1.811 10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.736 -1.243 7.556 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.618 -1.641 9.273 1.00 0.00 H new ATOM 130 N LEU A 8 0.193 -0.152 3.910 1.00 0.00 N ATOM 131 CA LEU A 8 -0.998 -0.754 3.336 1.00 0.00 C ATOM 132 C LEU A 8 -1.212 -0.212 1.932 1.00 0.00 C ATOM 133 O LEU A 8 -1.520 -0.960 1.004 1.00 0.00 O ATOM 134 CB LEU A 8 -2.222 -0.463 4.206 1.00 0.00 C ATOM 135 CG LEU A 8 -2.460 -1.457 5.345 1.00 0.00 C ATOM 136 CD1 LEU A 8 -1.959 -0.889 6.664 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.936 -1.814 5.443 1.00 0.00 C ATOM 0 H LEU A 8 0.018 0.447 4.717 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.862 -1.835 3.291 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.117 0.535 4.632 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.106 -0.446 3.568 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.900 -2.367 5.129 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.137 -1.610 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.891 -0.686 6.590 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.490 0.037 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.086 -2.522 6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.517 -0.912 5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.264 -2.265 4.506 1.00 0.00 H new ATOM 149 N GLU A 9 -1.026 1.098 1.779 1.00 0.00 N ATOM 150 CA GLU A 9 -1.178 1.736 0.482 1.00 0.00 C ATOM 151 C GLU A 9 -0.152 1.181 -0.499 1.00 0.00 C ATOM 152 O GLU A 9 -0.383 1.159 -1.708 1.00 0.00 O ATOM 153 CB GLU A 9 -1.018 3.252 0.610 1.00 0.00 C ATOM 154 CG GLU A 9 -1.923 4.041 -0.322 1.00 0.00 C ATOM 155 CD GLU A 9 -1.417 5.448 -0.574 1.00 0.00 C ATOM 156 OE1 GLU A 9 -1.772 6.355 0.206 1.00 0.00 O ATOM 157 OE2 GLU A 9 -0.664 5.641 -1.553 1.00 0.00 O ATOM 0 H GLU A 9 -0.771 1.732 2.536 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.178 1.523 0.105 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.226 3.545 1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.019 3.518 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.008 3.514 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.924 4.090 0.106 1.00 0.00 H new ATOM 164 N LYS A 10 0.981 0.720 0.031 1.00 0.00 N ATOM 165 CA LYS A 10 2.032 0.154 -0.802 1.00 0.00 C ATOM 166 C LYS A 10 1.588 -1.189 -1.373 1.00 0.00 C ATOM 167 O LYS A 10 1.850 -1.499 -2.535 1.00 0.00 O ATOM 168 CB LYS A 10 3.321 -0.016 0.007 1.00 0.00 C ATOM 169 CG LYS A 10 4.421 0.954 -0.395 1.00 0.00 C ATOM 170 CD LYS A 10 5.471 1.089 0.696 1.00 0.00 C ATOM 171 CE LYS A 10 6.372 -0.134 0.756 1.00 0.00 C ATOM 172 NZ LYS A 10 5.830 -1.179 1.667 1.00 0.00 N ATOM 0 H LYS A 10 1.190 0.729 1.029 1.00 0.00 H new ATOM 0 HA LYS A 10 2.227 0.839 -1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.097 0.119 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.685 -1.036 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.893 0.609 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.987 1.931 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.074 1.978 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.981 1.229 1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.487 -0.549 -0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.365 0.163 1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.535 -1.401 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.960 -0.829 2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.616 -2.038 1.121 1.00 0.00 H new ATOM 186 N LEU A 11 0.907 -1.978 -0.546 1.00 0.00 N ATOM 187 CA LEU A 11 0.417 -3.284 -0.967 1.00 0.00 C ATOM 188 C LEU A 11 -0.723 -3.135 -1.969 1.00 0.00 C ATOM 189 O LEU A 11 -0.854 -3.932 -2.899 1.00 0.00 O ATOM 190 CB LEU A 11 -0.050 -4.092 0.247 1.00 0.00 C ATOM 191 CG LEU A 11 0.836 -5.285 0.610 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.738 -6.365 -0.456 1.00 0.00 C ATOM 193 CD2 LEU A 11 2.280 -4.839 0.788 1.00 0.00 C ATOM 0 H LEU A 11 0.683 -1.734 0.419 1.00 0.00 H new ATOM 0 HA LEU A 11 1.235 -3.817 -1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.107 -3.426 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.060 -4.454 0.057 1.00 0.00 H new ATOM 0 HG LEU A 11 0.485 -5.702 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.375 -7.206 -0.181 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.295 -6.703 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.064 -5.961 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.897 -5.699 1.046 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.642 -4.398 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.337 -4.099 1.587 1.00 0.00 H new ATOM 205 N PHE A 12 -1.546 -2.108 -1.774 1.00 0.00 N ATOM 206 CA PHE A 12 -2.675 -1.855 -2.661 1.00 0.00 C ATOM 207 C PHE A 12 -2.198 -1.597 -4.087 1.00 0.00 C ATOM 208 O PHE A 12 -2.890 -1.924 -5.051 1.00 0.00 O ATOM 209 CB PHE A 12 -3.489 -0.662 -2.154 1.00 0.00 C ATOM 210 CG PHE A 12 -4.968 -0.921 -2.108 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.736 -0.835 -3.259 1.00 0.00 C ATOM 212 CD2 PHE A 12 -5.591 -1.250 -0.914 1.00 0.00 C ATOM 213 CE1 PHE A 12 -7.097 -1.072 -3.219 1.00 0.00 C ATOM 214 CE2 PHE A 12 -6.951 -1.488 -0.869 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.706 -1.399 -2.023 1.00 0.00 C ATOM 0 H PHE A 12 -1.451 -1.439 -1.010 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.310 -2.741 -2.667 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.144 -0.395 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.299 0.197 -2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.266 -0.580 -4.197 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.006 -1.321 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.684 -1.002 -4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.424 -1.744 0.068 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.769 -1.585 -1.990 1.00 0.00 H new ATOM 225 N SER A 13 -1.012 -1.010 -4.213 1.00 0.00 N ATOM 226 CA SER A 13 -0.443 -0.712 -5.523 1.00 0.00 C ATOM 227 C SER A 13 -0.263 -1.988 -6.337 1.00 0.00 C ATOM 228 O SER A 13 -0.525 -2.010 -7.540 1.00 0.00 O ATOM 229 CB SER A 13 0.900 0.004 -5.369 1.00 0.00 C ATOM 230 OG SER A 13 0.731 1.412 -5.362 1.00 0.00 O ATOM 0 H SER A 13 -0.427 -0.732 -3.425 1.00 0.00 H new ATOM 0 HA SER A 13 -1.135 -0.058 -6.053 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.380 -0.312 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.563 -0.282 -6.185 1.00 0.00 H new ATOM 0 HG SER A 13 1.604 1.846 -5.261 1.00 0.00 H new ATOM 236 N LYS A 14 0.181 -3.049 -5.673 1.00 0.00 N ATOM 237 CA LYS A 14 0.391 -4.330 -6.336 1.00 0.00 C ATOM 238 C LYS A 14 -0.925 -4.874 -6.883 1.00 0.00 C ATOM 239 O LYS A 14 -0.951 -5.547 -7.913 1.00 0.00 O ATOM 240 CB LYS A 14 1.010 -5.336 -5.364 1.00 0.00 C ATOM 241 CG LYS A 14 2.530 -5.361 -5.402 1.00 0.00 C ATOM 242 CD LYS A 14 3.103 -6.156 -4.241 1.00 0.00 C ATOM 243 CE LYS A 14 2.757 -7.631 -4.352 1.00 0.00 C ATOM 244 NZ LYS A 14 3.789 -8.494 -3.714 1.00 0.00 N ATOM 0 H LYS A 14 0.402 -3.047 -4.677 1.00 0.00 H new ATOM 0 HA LYS A 14 1.077 -4.176 -7.169 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.684 -5.099 -4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.632 -6.332 -5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.864 -5.797 -6.343 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.913 -4.341 -5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.186 -6.036 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.717 -5.760 -3.302 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.791 -7.813 -3.882 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.657 -7.902 -5.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.515 -9.493 -3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.706 -8.339 -4.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.867 -8.254 -2.705 1.00 0.00 H new ATOM 258 N ILE A 15 -2.016 -4.574 -6.185 1.00 0.00 N ATOM 259 CA ILE A 15 -3.337 -5.029 -6.599 1.00 0.00 C ATOM 260 C ILE A 15 -3.817 -4.271 -7.832 1.00 0.00 C ATOM 261 O ILE A 15 -4.540 -4.816 -8.665 1.00 0.00 O ATOM 262 CB ILE A 15 -4.365 -4.850 -5.467 1.00 0.00 C ATOM 263 CG1 ILE A 15 -3.820 -5.432 -4.158 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.691 -5.499 -5.844 1.00 0.00 C ATOM 265 CD1 ILE A 15 -3.905 -6.942 -4.073 1.00 0.00 C ATOM 0 H ILE A 15 -2.010 -4.018 -5.330 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.250 -6.088 -6.840 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.542 -3.785 -5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.779 -5.130 -4.044 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.371 -5.000 -3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.406 -5.363 -5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.078 -5.035 -6.751 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.538 -6.564 -6.018 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.500 -7.276 -3.118 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.947 -7.253 -4.154 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.330 -7.385 -4.886 1.00 0.00 H new ATOM 277 N GLN A 16 -3.410 -3.010 -7.941 1.00 0.00 N ATOM 278 CA GLN A 16 -3.800 -2.177 -9.074 1.00 0.00 C ATOM 279 C GLN A 16 -2.764 -2.259 -10.191 1.00 0.00 C ATOM 280 O GLN A 16 -3.052 -2.748 -11.283 1.00 0.00 O ATOM 281 CB GLN A 16 -3.976 -0.723 -8.628 1.00 0.00 C ATOM 282 CG GLN A 16 -5.223 -0.061 -9.191 1.00 0.00 C ATOM 283 CD GLN A 16 -4.988 0.563 -10.552 1.00 0.00 C ATOM 284 OE1 GLN A 16 -4.535 1.703 -10.655 1.00 0.00 O ATOM 285 NE2 GLN A 16 -5.297 -0.183 -11.607 1.00 0.00 N ATOM 0 H GLN A 16 -2.811 -2.543 -7.260 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.750 -2.549 -9.458 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.016 -0.688 -7.539 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.101 -0.149 -8.933 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.020 -0.801 -9.267 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.567 0.707 -8.498 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.670 -1.123 -11.475 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.161 0.184 -12.549 1.00 0.00 H new ATOM 294 N ASN A 17 -1.558 -1.778 -9.909 1.00 0.00 N ATOM 295 CA ASN A 17 -0.479 -1.797 -10.890 1.00 0.00 C ATOM 296 C ASN A 17 0.024 -3.219 -11.117 1.00 0.00 C ATOM 297 O ASN A 17 0.895 -3.703 -10.394 1.00 0.00 O ATOM 298 CB ASN A 17 0.674 -0.904 -10.428 1.00 0.00 C ATOM 299 CG ASN A 17 0.552 0.514 -10.951 1.00 0.00 C ATOM 300 OD1 ASN A 17 -0.437 1.200 -10.693 1.00 0.00 O ATOM 301 ND2 ASN A 17 1.560 0.959 -11.691 1.00 0.00 N ATOM 0 H ASN A 17 -1.303 -1.370 -9.009 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.871 -1.414 -11.832 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.702 -0.885 -9.339 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.619 -1.332 -10.764 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.535 1.905 -12.071 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.360 0.355 -11.879 1.00 0.00 H new ATOM 308 N ASP A 18 -0.531 -3.884 -12.125 1.00 0.00 N ATOM 309 CA ASP A 18 -0.140 -5.251 -12.448 1.00 0.00 C ATOM 310 C ASP A 18 0.926 -5.268 -13.540 1.00 0.00 C ATOM 311 O ASP A 18 0.855 -6.061 -14.479 1.00 0.00 O ATOM 312 CB ASP A 18 -1.359 -6.061 -12.894 1.00 0.00 C ATOM 313 CG ASP A 18 -1.319 -7.490 -12.390 1.00 0.00 C ATOM 314 OD1 ASP A 18 -1.402 -7.688 -11.160 1.00 0.00 O ATOM 315 OD2 ASP A 18 -1.207 -8.411 -13.226 1.00 0.00 O ATOM 0 H ASP A 18 -1.254 -3.498 -12.733 1.00 0.00 H new ATOM 0 HA ASP A 18 0.279 -5.705 -11.550 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.266 -5.576 -12.533 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.411 -6.064 -13.983 1.00 0.00 H new ATOM 320 N LYS A 19 1.913 -4.388 -13.410 1.00 0.00 N ATOM 321 CA LYS A 19 2.993 -4.302 -14.385 1.00 0.00 C ATOM 322 C LYS A 19 4.167 -5.186 -13.977 1.00 0.00 C ATOM 323 O LYS A 19 4.873 -4.893 -13.011 1.00 0.00 O ATOM 324 CB LYS A 19 3.458 -2.852 -14.535 1.00 0.00 C ATOM 325 CG LYS A 19 4.319 -2.615 -15.765 1.00 0.00 C ATOM 326 CD LYS A 19 5.359 -1.534 -15.517 1.00 0.00 C ATOM 327 CE LYS A 19 4.726 -0.153 -15.474 1.00 0.00 C ATOM 328 NZ LYS A 19 4.590 0.438 -16.833 1.00 0.00 N ATOM 0 H LYS A 19 1.987 -3.724 -12.639 1.00 0.00 H new ATOM 0 HA LYS A 19 2.613 -4.655 -15.343 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.584 -2.202 -14.582 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.021 -2.566 -13.647 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.817 -3.543 -16.046 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.686 -2.326 -16.604 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.872 -1.730 -14.575 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.113 -1.566 -16.303 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.743 -0.218 -15.007 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.332 0.505 -14.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.154 1.379 -16.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.530 0.524 -17.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.991 -0.176 -17.420 1.00 0.00 H new HETATM 342 N NH2 A 20 4.374 -6.269 -14.717 1.00 0.00 N TER 345 NH2 A 20