USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 252 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 ASP N :NH3+ -160:sc= 1.1 (180deg=0.159) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0689 K(o=-0.069,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.0581 (180deg=-0.425) USER MOD Single : A 27 ASN : amide:sc= -0.139 K(o=-0.14,f=-0.85) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.087 23.812 2.885 1.00 0.00 N ATOM 2 CA ASP A 1 -5.565 24.417 1.632 1.00 0.00 C ATOM 3 C ASP A 1 -4.994 23.688 0.450 1.00 0.00 C ATOM 4 O ASP A 1 -4.131 22.872 0.677 1.00 0.00 O ATOM 5 CB ASP A 1 -5.156 25.887 1.555 1.00 0.00 C ATOM 6 CG ASP A 1 -3.660 26.011 1.240 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.850 25.266 1.840 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.311 26.812 0.341 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.722 24.079 3.664 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.075 22.777 2.788 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.126 24.152 3.090 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.652 24.344 1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.739 26.393 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.377 26.382 2.500 1.00 0.00 H new ATOM 15 N VAL A 2 -5.382 23.964 -0.795 1.00 0.00 N ATOM 16 CA VAL A 2 -4.980 23.124 -1.936 1.00 0.00 C ATOM 17 C VAL A 2 -3.450 22.972 -2.034 1.00 0.00 C ATOM 18 O VAL A 2 -2.965 21.995 -2.596 1.00 0.00 O ATOM 19 CB VAL A 2 -5.645 23.638 -3.232 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.214 22.880 -4.499 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.172 23.516 -3.133 1.00 0.00 C ATOM 0 H VAL A 2 -5.972 24.758 -1.044 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.345 22.110 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.320 24.674 -3.323 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.724 23.300 -5.366 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.136 22.975 -4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.476 21.827 -4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.627 23.882 -4.054 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.445 22.471 -2.984 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.530 24.108 -2.291 1.00 0.00 H new ATOM 31 N ALA A 3 -2.663 23.891 -1.474 1.00 0.00 N ATOM 32 CA ALA A 3 -1.224 23.755 -1.391 1.00 0.00 C ATOM 33 C ALA A 3 -0.880 22.645 -0.386 1.00 0.00 C ATOM 34 O ALA A 3 -0.250 21.645 -0.739 1.00 0.00 O ATOM 35 CB ALA A 3 -0.600 25.097 -1.020 1.00 0.00 C ATOM 0 H ALA A 3 -3.018 24.755 -1.064 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.809 23.466 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.483 24.990 -0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.849 25.837 -1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.988 25.424 -0.055 1.00 0.00 H new ATOM 41 N SER A 4 -1.303 22.814 0.865 1.00 0.00 N ATOM 42 CA SER A 4 -1.132 21.840 1.935 1.00 0.00 C ATOM 43 C SER A 4 -1.845 20.525 1.601 1.00 0.00 C ATOM 44 O SER A 4 -1.212 19.479 1.606 1.00 0.00 O ATOM 45 CB SER A 4 -1.621 22.449 3.246 1.00 0.00 C ATOM 46 OG SER A 4 -1.591 21.527 4.313 1.00 0.00 O ATOM 0 H SER A 4 -1.788 23.658 1.169 1.00 0.00 H new ATOM 0 HA SER A 4 -0.076 21.595 2.044 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.002 23.310 3.496 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.639 22.816 3.115 1.00 0.00 H new ATOM 0 HG SER A 4 -1.911 21.962 5.131 1.00 0.00 H new ATOM 52 N ASP A 5 -3.142 20.540 1.307 1.00 0.00 N ATOM 53 CA ASP A 5 -3.956 19.390 0.949 1.00 0.00 C ATOM 54 C ASP A 5 -3.398 18.633 -0.255 1.00 0.00 C ATOM 55 O ASP A 5 -3.534 17.412 -0.304 1.00 0.00 O ATOM 56 CB ASP A 5 -5.402 19.842 0.717 1.00 0.00 C ATOM 57 CG ASP A 5 -6.088 20.101 2.055 1.00 0.00 C ATOM 58 OD1 ASP A 5 -6.566 19.131 2.685 1.00 0.00 O ATOM 59 OD2 ASP A 5 -6.077 21.267 2.515 1.00 0.00 O ATOM 0 H ASP A 5 -3.681 21.406 1.314 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.934 18.683 1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.416 20.748 0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.946 19.078 0.162 1.00 0.00 H new ATOM 64 N ALA A 6 -2.776 19.286 -1.244 1.00 0.00 N ATOM 65 CA ALA A 6 -2.126 18.551 -2.332 1.00 0.00 C ATOM 66 C ALA A 6 -0.823 17.902 -1.858 1.00 0.00 C ATOM 67 O ALA A 6 -0.504 16.798 -2.299 1.00 0.00 O ATOM 68 CB ALA A 6 -1.837 19.455 -3.522 1.00 0.00 C ATOM 0 H ALA A 6 -2.710 20.302 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.820 17.771 -2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.355 18.876 -4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.771 19.872 -3.898 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.177 20.265 -3.212 1.00 0.00 H new ATOM 74 N LYS A 7 -0.067 18.558 -0.971 1.00 0.00 N ATOM 75 CA LYS A 7 1.130 17.982 -0.355 1.00 0.00 C ATOM 76 C LYS A 7 0.725 16.736 0.420 1.00 0.00 C ATOM 77 O LYS A 7 1.282 15.663 0.217 1.00 0.00 O ATOM 78 CB LYS A 7 1.783 19.022 0.561 1.00 0.00 C ATOM 79 CG LYS A 7 3.203 18.647 0.995 1.00 0.00 C ATOM 80 CD LYS A 7 3.811 19.810 1.793 1.00 0.00 C ATOM 81 CE LYS A 7 5.075 19.377 2.538 1.00 0.00 C ATOM 82 NZ LYS A 7 4.760 18.675 3.799 1.00 0.00 N ATOM 0 H LYS A 7 -0.270 19.508 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 7 1.858 17.701 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.811 19.982 0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.163 19.154 1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.183 17.743 1.604 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.817 18.429 0.121 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.049 20.631 1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.078 20.186 2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.668 18.724 1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.687 20.253 2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.644 18.399 4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.216 19.306 4.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.198 17.825 3.592 1.00 0.00 H new ATOM 96 N ALA A 8 -0.300 16.882 1.254 1.00 0.00 N ATOM 97 CA ALA A 8 -0.939 15.817 2.005 1.00 0.00 C ATOM 98 C ALA A 8 -1.383 14.699 1.063 1.00 0.00 C ATOM 99 O ALA A 8 -1.184 13.533 1.383 1.00 0.00 O ATOM 100 CB ALA A 8 -2.132 16.377 2.788 1.00 0.00 C ATOM 0 H ALA A 8 -0.725 17.792 1.430 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.224 15.399 2.714 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.608 15.573 3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.786 17.146 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.852 16.810 2.094 1.00 0.00 H new ATOM 106 N ALA A 9 -1.959 15.020 -0.098 1.00 0.00 N ATOM 107 CA ALA A 9 -2.351 14.040 -1.084 1.00 0.00 C ATOM 108 C ALA A 9 -1.149 13.285 -1.666 1.00 0.00 C ATOM 109 O ALA A 9 -1.270 12.098 -1.968 1.00 0.00 O ATOM 110 CB ALA A 9 -3.173 14.693 -2.195 1.00 0.00 C ATOM 0 H ALA A 9 -2.164 15.981 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.972 13.303 -0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.459 13.938 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.070 15.142 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.578 15.465 -2.682 1.00 0.00 H new ATOM 116 N ALA A 10 -0.001 13.939 -1.863 1.00 0.00 N ATOM 117 CA ALA A 10 1.216 13.262 -2.300 1.00 0.00 C ATOM 118 C ALA A 10 1.713 12.345 -1.184 1.00 0.00 C ATOM 119 O ALA A 10 2.047 11.192 -1.445 1.00 0.00 O ATOM 120 CB ALA A 10 2.303 14.268 -2.700 1.00 0.00 C ATOM 0 H ALA A 10 0.108 14.944 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 10 0.986 12.666 -3.183 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.196 13.731 -3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.940 14.889 -3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.547 14.899 -1.846 1.00 0.00 H new ATOM 126 N GLU A 11 1.735 12.834 0.056 1.00 0.00 N ATOM 127 CA GLU A 11 2.089 12.091 1.251 1.00 0.00 C ATOM 128 C GLU A 11 1.176 10.874 1.437 1.00 0.00 C ATOM 129 O GLU A 11 1.638 9.813 1.854 1.00 0.00 O ATOM 130 CB GLU A 11 2.008 13.042 2.459 1.00 0.00 C ATOM 131 CG GLU A 11 3.195 14.006 2.556 1.00 0.00 C ATOM 132 CD GLU A 11 4.496 13.260 2.828 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.711 12.812 3.980 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.324 13.120 1.902 1.00 0.00 O ATOM 0 H GLU A 11 1.494 13.805 0.257 1.00 0.00 H new ATOM 0 HA GLU A 11 3.105 11.709 1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.085 13.619 2.396 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.953 12.452 3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.284 14.570 1.628 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.015 14.729 3.352 1.00 0.00 H new ATOM 141 N LEU A 12 -0.116 11.000 1.130 1.00 0.00 N ATOM 142 CA LEU A 12 -1.095 9.932 1.185 1.00 0.00 C ATOM 143 C LEU A 12 -0.717 8.854 0.188 1.00 0.00 C ATOM 144 O LEU A 12 -0.512 7.710 0.572 1.00 0.00 O ATOM 145 CB LEU A 12 -2.512 10.491 0.968 1.00 0.00 C ATOM 146 CG LEU A 12 -3.622 9.424 1.059 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.889 10.027 1.677 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.984 8.872 -0.325 1.00 0.00 C ATOM 0 H LEU A 12 -0.517 11.887 0.825 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.099 9.472 2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.704 11.266 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.559 10.968 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.240 8.615 1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.664 9.263 1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.666 10.395 2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.239 10.852 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.769 8.123 -0.224 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.338 9.685 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.103 8.416 -0.777 1.00 0.00 H new ATOM 160 N VAL A 13 -0.595 9.219 -1.085 1.00 0.00 N ATOM 161 CA VAL A 13 -0.206 8.339 -2.175 1.00 0.00 C ATOM 162 C VAL A 13 1.178 7.716 -1.928 1.00 0.00 C ATOM 163 O VAL A 13 1.405 6.584 -2.353 1.00 0.00 O ATOM 164 CB VAL A 13 -0.323 9.139 -3.476 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.251 8.465 -4.724 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.794 9.482 -3.776 1.00 0.00 C ATOM 0 H VAL A 13 -0.772 10.175 -1.394 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.869 7.477 -2.248 1.00 0.00 H new ATOM 0 HB VAL A 13 0.281 10.026 -3.283 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.115 9.118 -5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.314 8.274 -4.578 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.266 7.522 -4.899 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.853 10.050 -4.704 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.369 8.561 -3.877 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.203 10.077 -2.960 1.00 0.00 H new ATOM 176 N ALA A 14 2.084 8.406 -1.226 1.00 0.00 N ATOM 177 CA ALA A 14 3.385 7.896 -0.817 1.00 0.00 C ATOM 178 C ALA A 14 3.228 6.800 0.235 1.00 0.00 C ATOM 179 O ALA A 14 3.698 5.680 0.039 1.00 0.00 O ATOM 180 CB ALA A 14 4.276 9.030 -0.288 1.00 0.00 C ATOM 0 H ALA A 14 1.920 9.365 -0.920 1.00 0.00 H new ATOM 0 HA ALA A 14 3.870 7.464 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.242 8.624 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.422 9.774 -1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.797 9.498 0.572 1.00 0.00 H new ATOM 186 N ALA A 15 2.541 7.102 1.338 1.00 0.00 N ATOM 187 CA ALA A 15 2.302 6.151 2.409 1.00 0.00 C ATOM 188 C ALA A 15 1.515 4.942 1.884 1.00 0.00 C ATOM 189 O ALA A 15 1.720 3.804 2.316 1.00 0.00 O ATOM 190 CB ALA A 15 1.561 6.873 3.537 1.00 0.00 C ATOM 0 H ALA A 15 2.135 8.022 1.508 1.00 0.00 H new ATOM 0 HA ALA A 15 3.245 5.767 2.797 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.371 6.175 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.170 7.700 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.613 7.258 3.161 1.00 0.00 H new ATOM 196 N ASN A 16 0.622 5.187 0.926 1.00 0.00 N ATOM 197 CA ASN A 16 -0.156 4.184 0.222 1.00 0.00 C ATOM 198 C ASN A 16 0.678 3.389 -0.771 1.00 0.00 C ATOM 199 O ASN A 16 0.375 2.219 -0.962 1.00 0.00 O ATOM 200 CB ASN A 16 -1.350 4.832 -0.491 1.00 0.00 C ATOM 201 CG ASN A 16 -2.531 5.089 0.436 1.00 0.00 C ATOM 202 OD1 ASN A 16 -2.542 4.723 1.615 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.573 5.697 -0.092 1.00 0.00 N ATOM 0 H ASN A 16 0.416 6.135 0.610 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.519 3.483 0.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.032 5.775 -0.935 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.671 4.187 -1.309 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.403 5.871 0.475 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.550 5.994 -1.068 1.00 0.00 H new ATOM 210 N ALA A 17 1.724 3.952 -1.384 1.00 0.00 N ATOM 211 CA ALA A 17 2.624 3.192 -2.249 1.00 0.00 C ATOM 212 C ALA A 17 3.272 2.066 -1.445 1.00 0.00 C ATOM 213 O ALA A 17 3.417 0.944 -1.942 1.00 0.00 O ATOM 214 CB ALA A 17 3.721 4.092 -2.830 1.00 0.00 C ATOM 0 H ALA A 17 1.967 4.939 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 17 2.041 2.780 -3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.376 3.500 -3.470 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.265 4.889 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.303 4.527 -2.018 1.00 0.00 H new ATOM 220 N LYS A 18 3.654 2.374 -0.202 1.00 0.00 N ATOM 221 CA LYS A 18 4.226 1.404 0.713 1.00 0.00 C ATOM 222 C LYS A 18 3.144 0.396 1.072 1.00 0.00 C ATOM 223 O LYS A 18 3.292 -0.779 0.750 1.00 0.00 O ATOM 224 CB LYS A 18 4.804 2.119 1.937 1.00 0.00 C ATOM 225 CG LYS A 18 5.856 1.272 2.668 1.00 0.00 C ATOM 226 CD LYS A 18 7.105 1.078 1.784 1.00 0.00 C ATOM 227 CE LYS A 18 8.429 0.982 2.544 1.00 0.00 C ATOM 228 NZ LYS A 18 8.702 2.202 3.327 1.00 0.00 N ATOM 0 H LYS A 18 3.571 3.311 0.192 1.00 0.00 H new ATOM 0 HA LYS A 18 5.054 0.865 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.254 3.062 1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.996 2.364 2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.137 1.758 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.433 0.302 2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.976 0.171 1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.167 1.909 1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.403 0.120 3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.242 0.814 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.722 2.272 3.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.392 3.036 2.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.185 2.159 4.228 1.00 0.00 H new ATOM 242 N ALA A 19 2.028 0.867 1.638 1.00 0.00 N ATOM 243 CA ALA A 19 0.918 0.045 2.091 1.00 0.00 C ATOM 244 C ALA A 19 0.406 -0.914 1.017 1.00 0.00 C ATOM 245 O ALA A 19 0.015 -2.040 1.333 1.00 0.00 O ATOM 246 CB ALA A 19 -0.231 0.940 2.553 1.00 0.00 C ATOM 0 H ALA A 19 1.875 1.863 1.795 1.00 0.00 H new ATOM 0 HA ALA A 19 1.293 -0.561 2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.061 0.320 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.108 1.573 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.560 1.566 1.724 1.00 0.00 H new ATOM 252 N ALA A 20 0.369 -0.463 -0.237 1.00 0.00 N ATOM 253 CA ALA A 20 -0.035 -1.249 -1.384 1.00 0.00 C ATOM 254 C ALA A 20 0.971 -2.362 -1.610 1.00 0.00 C ATOM 255 O ALA A 20 0.576 -3.519 -1.673 1.00 0.00 O ATOM 256 CB ALA A 20 -0.138 -0.363 -2.630 1.00 0.00 C ATOM 0 H ALA A 20 0.630 0.492 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.016 -1.684 -1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.443 -0.969 -3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.876 0.420 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.832 0.091 -2.835 1.00 0.00 H new ATOM 262 N ALA A 21 2.264 -2.048 -1.718 1.00 0.00 N ATOM 263 CA ALA A 21 3.276 -3.073 -1.926 1.00 0.00 C ATOM 264 C ALA A 21 3.357 -4.042 -0.749 1.00 0.00 C ATOM 265 O ALA A 21 3.653 -5.224 -0.924 1.00 0.00 O ATOM 266 CB ALA A 21 4.628 -2.429 -2.193 1.00 0.00 C ATOM 0 H ALA A 21 2.628 -1.097 -1.665 1.00 0.00 H new ATOM 0 HA ALA A 21 2.984 -3.656 -2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.377 -3.206 -2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.564 -1.805 -3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.913 -1.814 -1.339 1.00 0.00 H new ATOM 272 N GLU A 22 3.107 -3.565 0.461 1.00 0.00 N ATOM 273 CA GLU A 22 3.027 -4.352 1.666 1.00 0.00 C ATOM 274 C GLU A 22 1.854 -5.324 1.573 1.00 0.00 C ATOM 275 O GLU A 22 2.000 -6.498 1.930 1.00 0.00 O ATOM 276 CB GLU A 22 2.898 -3.414 2.868 1.00 0.00 C ATOM 277 CG GLU A 22 4.249 -2.784 3.225 1.00 0.00 C ATOM 278 CD GLU A 22 4.114 -1.783 4.367 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.361 -0.799 4.236 1.00 0.00 O ATOM 280 OE2 GLU A 22 4.792 -1.976 5.405 1.00 0.00 O ATOM 0 H GLU A 22 2.948 -2.572 0.629 1.00 0.00 H new ATOM 0 HA GLU A 22 3.933 -4.945 1.792 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.175 -2.629 2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.514 -3.967 3.725 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.953 -3.567 3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.662 -2.284 2.349 1.00 0.00 H new ATOM 287 N LEU A 23 0.698 -4.859 1.095 1.00 0.00 N ATOM 288 CA LEU A 23 -0.472 -5.671 0.835 1.00 0.00 C ATOM 289 C LEU A 23 -0.186 -6.688 -0.267 1.00 0.00 C ATOM 290 O LEU A 23 -0.496 -7.857 -0.100 1.00 0.00 O ATOM 291 CB LEU A 23 -1.691 -4.788 0.534 1.00 0.00 C ATOM 292 CG LEU A 23 -2.988 -5.618 0.420 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.166 -4.872 1.051 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.315 -5.930 -1.039 1.00 0.00 C ATOM 0 H LEU A 23 0.555 -3.873 0.874 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.716 -6.241 1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.804 -4.044 1.322 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.525 -4.244 -0.396 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.824 -6.554 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.069 -5.475 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.958 -4.688 2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.311 -3.921 0.539 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.233 -6.515 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.448 -4.999 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.497 -6.499 -1.481 1.00 0.00 H new ATOM 306 N VAL A 24 0.442 -6.285 -1.367 1.00 0.00 N ATOM 307 CA VAL A 24 0.865 -7.147 -2.466 1.00 0.00 C ATOM 308 C VAL A 24 1.842 -8.216 -1.956 1.00 0.00 C ATOM 309 O VAL A 24 1.764 -9.351 -2.418 1.00 0.00 O ATOM 310 CB VAL A 24 1.420 -6.268 -3.596 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.129 -7.023 -4.727 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.295 -5.438 -4.236 1.00 0.00 C ATOM 0 H VAL A 24 0.681 -5.306 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 24 0.024 -7.702 -2.881 1.00 0.00 H new ATOM 0 HB VAL A 24 2.167 -5.647 -3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.483 -6.312 -5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.977 -7.575 -4.321 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.432 -7.720 -5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.707 -4.821 -5.035 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.461 -6.106 -4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.159 -4.797 -3.480 1.00 0.00 H new ATOM 322 N ALA A 25 2.726 -7.920 -0.998 1.00 0.00 N ATOM 323 CA ALA A 25 3.583 -8.925 -0.388 1.00 0.00 C ATOM 324 C ALA A 25 2.750 -9.903 0.449 1.00 0.00 C ATOM 325 O ALA A 25 2.970 -11.110 0.384 1.00 0.00 O ATOM 326 CB ALA A 25 4.689 -8.269 0.439 1.00 0.00 C ATOM 0 H ALA A 25 2.863 -6.979 -0.629 1.00 0.00 H new ATOM 0 HA ALA A 25 4.068 -9.497 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.316 -9.041 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.297 -7.634 -0.205 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.243 -7.664 1.228 1.00 0.00 H new ATOM 332 N ALA A 26 1.758 -9.418 1.202 1.00 0.00 N ATOM 333 CA ALA A 26 0.842 -10.290 1.922 1.00 0.00 C ATOM 334 C ALA A 26 0.034 -11.151 0.943 1.00 0.00 C ATOM 335 O ALA A 26 -0.182 -12.328 1.196 1.00 0.00 O ATOM 336 CB ALA A 26 -0.070 -9.479 2.840 1.00 0.00 C ATOM 0 H ALA A 26 1.573 -8.422 1.325 1.00 0.00 H new ATOM 0 HA ALA A 26 1.426 -10.962 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.746 -10.152 3.368 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.535 -8.932 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.651 -8.774 2.245 1.00 0.00 H new ATOM 342 N ASN A 27 -0.365 -10.595 -0.199 1.00 0.00 N ATOM 343 CA ASN A 27 -1.032 -11.287 -1.297 1.00 0.00 C ATOM 344 C ASN A 27 -0.086 -12.301 -1.941 1.00 0.00 C ATOM 345 O ASN A 27 -0.538 -13.324 -2.452 1.00 0.00 O ATOM 346 CB ASN A 27 -1.475 -10.267 -2.362 1.00 0.00 C ATOM 347 CG ASN A 27 -2.767 -9.520 -2.062 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.456 -9.782 -1.082 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.120 -8.576 -2.919 1.00 0.00 N ATOM 0 H ASN A 27 -0.225 -9.603 -0.392 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.902 -11.810 -0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.677 -9.537 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.590 -10.788 -3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.981 -8.049 -2.771 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.531 -8.375 -3.727 1.00 0.00 H new ATOM 356 N ALA A 28 1.226 -12.043 -1.946 1.00 0.00 N ATOM 357 CA ALA A 28 2.226 -12.986 -2.422 1.00 0.00 C ATOM 358 C ALA A 28 2.204 -14.210 -1.507 1.00 0.00 C ATOM 359 O ALA A 28 2.006 -15.334 -1.979 1.00 0.00 O ATOM 360 CB ALA A 28 3.618 -12.349 -2.507 1.00 0.00 C ATOM 0 H ALA A 28 1.621 -11.163 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 28 1.985 -13.293 -3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.335 -13.087 -2.867 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.590 -11.505 -3.196 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.920 -12.001 -1.519 1.00 0.00 H new ATOM 366 N LYS A 29 2.343 -13.958 -0.203 1.00 0.00 N ATOM 367 CA LYS A 29 2.308 -14.941 0.869 1.00 0.00 C ATOM 368 C LYS A 29 1.031 -15.767 0.778 1.00 0.00 C ATOM 369 O LYS A 29 1.085 -16.977 0.565 1.00 0.00 O ATOM 370 CB LYS A 29 2.447 -14.185 2.207 1.00 0.00 C ATOM 371 CG LYS A 29 2.666 -15.053 3.450 1.00 0.00 C ATOM 372 CD LYS A 29 3.856 -15.998 3.266 1.00 0.00 C ATOM 373 CE LYS A 29 4.343 -16.630 4.568 1.00 0.00 C ATOM 374 NZ LYS A 29 5.102 -15.700 5.421 1.00 0.00 N ATOM 0 H LYS A 29 2.491 -13.011 0.146 1.00 0.00 H new ATOM 0 HA LYS A 29 3.132 -15.650 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.281 -13.489 2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.548 -13.588 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.837 -14.414 4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.766 -15.633 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.576 -16.789 2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.679 -15.448 2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.484 -17.004 5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.970 -17.490 4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.403 -16.191 6.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.940 -15.361 4.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.500 -14.890 5.673 1.00 0.00 H new ATOM 388 N ALA A 30 -0.105 -15.092 0.921 1.00 0.00 N ATOM 389 CA ALA A 30 -1.441 -15.634 0.979 1.00 0.00 C ATOM 390 C ALA A 30 -1.797 -16.459 -0.255 1.00 0.00 C ATOM 391 O ALA A 30 -2.402 -17.520 -0.106 1.00 0.00 O ATOM 392 CB ALA A 30 -2.444 -14.490 1.172 1.00 0.00 C ATOM 0 H ALA A 30 -0.106 -14.075 1.005 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.486 -16.316 1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.455 -14.896 1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.223 -13.965 2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.368 -13.795 0.336 1.00 0.00 H new ATOM 398 N ALA A 31 -1.447 -16.007 -1.463 1.00 0.00 N ATOM 399 CA ALA A 31 -1.766 -16.762 -2.669 1.00 0.00 C ATOM 400 C ALA A 31 -0.964 -18.060 -2.712 1.00 0.00 C ATOM 401 O ALA A 31 -1.536 -19.109 -3.001 1.00 0.00 O ATOM 402 CB ALA A 31 -1.494 -15.934 -3.919 1.00 0.00 C ATOM 0 H ALA A 31 -0.949 -15.132 -1.627 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.828 -17.005 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.740 -16.520 -4.804 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.107 -15.033 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.440 -15.656 -3.949 1.00 0.00 H new ATOM 408 N ALA A 32 0.340 -18.006 -2.413 1.00 0.00 N ATOM 409 CA ALA A 32 1.179 -19.186 -2.328 1.00 0.00 C ATOM 410 C ALA A 32 0.634 -20.146 -1.264 1.00 0.00 C ATOM 411 O ALA A 32 0.596 -21.356 -1.478 1.00 0.00 O ATOM 412 CB ALA A 32 2.632 -18.786 -2.048 1.00 0.00 C ATOM 0 H ALA A 32 0.835 -17.135 -2.224 1.00 0.00 H new ATOM 0 HA ALA A 32 1.163 -19.710 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.251 -19.681 -1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.996 -18.148 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.685 -18.243 -1.104 1.00 0.00 H new ATOM 418 N GLU A 33 0.168 -19.618 -0.133 1.00 0.00 N ATOM 419 CA GLU A 33 -0.488 -20.386 0.902 1.00 0.00 C ATOM 420 C GLU A 33 -1.763 -21.041 0.373 1.00 0.00 C ATOM 421 O GLU A 33 -1.945 -22.233 0.592 1.00 0.00 O ATOM 422 CB GLU A 33 -0.720 -19.483 2.120 1.00 0.00 C ATOM 423 CG GLU A 33 0.578 -19.409 2.928 1.00 0.00 C ATOM 424 CD GLU A 33 0.495 -18.611 4.226 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.497 -18.724 4.980 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.530 -18.002 4.577 1.00 0.00 O ATOM 0 H GLU A 33 0.242 -18.624 0.085 1.00 0.00 H new ATOM 0 HA GLU A 33 0.148 -21.212 1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.023 -18.486 1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.527 -19.879 2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.897 -20.424 3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.353 -18.970 2.300 1.00 0.00 H new ATOM 433 N ALA A 34 -2.607 -20.333 -0.381 1.00 0.00 N ATOM 434 CA ALA A 34 -3.792 -20.923 -0.995 1.00 0.00 C ATOM 435 C ALA A 34 -3.417 -22.073 -1.940 1.00 0.00 C ATOM 436 O ALA A 34 -4.101 -23.101 -1.941 1.00 0.00 O ATOM 437 CB ALA A 34 -4.611 -19.850 -1.719 1.00 0.00 C ATOM 0 H ALA A 34 -2.487 -19.340 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.411 -21.345 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.491 -20.307 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.924 -19.088 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.001 -19.390 -2.497 1.00 0.00 H new ATOM 443 N VAL A 35 -2.331 -21.932 -2.710 1.00 0.00 N ATOM 444 CA VAL A 35 -1.812 -23.001 -3.559 1.00 0.00 C ATOM 445 C VAL A 35 -1.408 -24.198 -2.694 1.00 0.00 C ATOM 446 O VAL A 35 -1.827 -25.318 -2.993 1.00 0.00 O ATOM 447 CB VAL A 35 -0.681 -22.490 -4.482 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.032 -23.613 -5.306 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.222 -21.451 -5.472 1.00 0.00 C ATOM 0 H VAL A 35 -1.789 -21.069 -2.759 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.597 -23.345 -4.233 1.00 0.00 H new ATOM 0 HB VAL A 35 0.068 -22.056 -3.820 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.754 -23.195 -5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.397 -24.356 -4.634 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.787 -24.086 -5.935 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.412 -21.103 -6.113 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.001 -21.904 -6.085 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.638 -20.607 -4.922 1.00 0.00 H new ATOM 459 N ALA A 36 -0.665 -23.976 -1.606 1.00 0.00 N ATOM 460 CA ALA A 36 -0.232 -25.027 -0.687 1.00 0.00 C ATOM 461 C ALA A 36 -1.434 -25.726 -0.042 1.00 0.00 C ATOM 462 O ALA A 36 -1.455 -26.946 0.086 1.00 0.00 O ATOM 463 CB ALA A 36 0.701 -24.444 0.380 1.00 0.00 C ATOM 0 H ALA A 36 -0.344 -23.046 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 36 0.318 -25.777 -1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.017 -25.236 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.576 -24.008 -0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.174 -23.673 0.942 1.00 0.00 H new ATOM 469 N ARG A 37 -2.475 -24.968 0.314 1.00 0.00 N ATOM 470 CA ARG A 37 -3.739 -25.495 0.822 1.00 0.00 C ATOM 471 C ARG A 37 -4.498 -26.295 -0.245 1.00 0.00 C ATOM 472 O ARG A 37 -5.512 -26.912 0.085 1.00 0.00 O ATOM 473 CB ARG A 37 -4.609 -24.333 1.350 1.00 0.00 C ATOM 474 CG ARG A 37 -4.097 -23.612 2.611 1.00 0.00 C ATOM 475 CD ARG A 37 -4.204 -24.439 3.895 1.00 0.00 C ATOM 476 NE ARG A 37 -3.080 -25.381 4.034 1.00 0.00 N ATOM 477 CZ ARG A 37 -3.136 -26.686 4.307 1.00 0.00 C ATOM 478 NH1 ARG A 37 -4.293 -27.340 4.332 1.00 0.00 N ATOM 479 NH2 ARG A 37 -2.000 -27.327 4.527 1.00 0.00 N ATOM 0 H ARG A 37 -2.459 -23.950 0.255 1.00 0.00 H new ATOM 0 HA ARG A 37 -3.515 -26.183 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.714 -23.596 0.554 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.606 -24.720 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.055 -23.333 2.458 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.659 -22.687 2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.228 -23.772 4.756 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.144 -24.992 3.894 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.147 -24.989 3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.163 -26.844 4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.310 -28.338 4.543 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.114 -26.823 4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.010 -28.325 4.738 1.00 0.00 H new HETATM 493 N NH2 A 38 -4.084 -26.293 -1.508 1.00 0.00 N TER 496 NH2 A 38