USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 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 Set 1.1: A 1 ASP N :NH3+ 169:sc= 1.8 (180deg=1.52) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.441 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0421) USER MOD Single : A 16 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.7!) USER MOD Single : A 18 LYS NZ :NH3+ 129:sc= -0.061 (180deg=-0.408) USER MOD Single : A 27 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.474 24.373 2.583 1.00 0.00 N ATOM 2 CA ASP A 1 -5.010 24.917 1.328 1.00 0.00 C ATOM 3 C ASP A 1 -4.513 24.129 0.155 1.00 0.00 C ATOM 4 O ASP A 1 -3.707 23.261 0.395 1.00 0.00 O ATOM 5 CB ASP A 1 -4.581 26.368 1.137 1.00 0.00 C ATOM 6 CG ASP A 1 -3.105 26.405 0.724 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.275 25.723 1.364 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.794 27.071 -0.290 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.673 25.034 3.361 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.923 23.456 2.784 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.446 24.243 2.494 1.00 0.00 H new ATOM 0 HA ASP A 1 -6.097 24.856 1.388 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.197 26.845 0.374 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.727 26.928 2.061 1.00 0.00 H new ATOM 15 N VAL A 2 -4.887 24.427 -1.095 1.00 0.00 N ATOM 16 CA VAL A 2 -4.468 23.589 -2.225 1.00 0.00 C ATOM 17 C VAL A 2 -2.970 23.289 -2.199 1.00 0.00 C ATOM 18 O VAL A 2 -2.582 22.177 -2.516 1.00 0.00 O ATOM 19 CB VAL A 2 -4.874 24.187 -3.588 1.00 0.00 C ATOM 20 CG1 VAL A 2 -4.718 23.144 -4.706 1.00 0.00 C ATOM 21 CG2 VAL A 2 -6.321 24.691 -3.607 1.00 0.00 C ATOM 0 H VAL A 2 -5.468 25.227 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.002 22.646 -2.105 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.208 25.034 -3.753 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.009 23.586 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.679 22.820 -4.759 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.355 22.285 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.551 25.101 -4.591 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.997 23.864 -3.392 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.446 25.468 -2.852 1.00 0.00 H new ATOM 31 N ALA A 3 -2.136 24.218 -1.742 1.00 0.00 N ATOM 32 CA ALA A 3 -0.724 23.950 -1.566 1.00 0.00 C ATOM 33 C ALA A 3 -0.478 22.845 -0.539 1.00 0.00 C ATOM 34 O ALA A 3 0.104 21.809 -0.879 1.00 0.00 O ATOM 35 CB ALA A 3 0.031 25.230 -1.231 1.00 0.00 C ATOM 0 H ALA A 3 -2.421 25.164 -1.488 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.332 23.578 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.090 25.005 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.092 25.948 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.364 25.654 -0.308 1.00 0.00 H new ATOM 41 N SER A 4 -0.869 23.069 0.715 1.00 0.00 N ATOM 42 CA SER A 4 -0.638 22.071 1.755 1.00 0.00 C ATOM 43 C SER A 4 -1.454 20.798 1.502 1.00 0.00 C ATOM 44 O SER A 4 -0.921 19.701 1.662 1.00 0.00 O ATOM 45 CB SER A 4 -0.859 22.646 3.162 1.00 0.00 C ATOM 46 OG SER A 4 -2.194 23.028 3.436 1.00 0.00 O ATOM 0 H SER A 4 -1.339 23.917 1.031 1.00 0.00 H new ATOM 0 HA SER A 4 0.413 21.784 1.706 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.549 21.904 3.897 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.212 23.514 3.292 1.00 0.00 H new ATOM 0 HG SER A 4 -2.253 23.381 4.348 1.00 0.00 H new ATOM 52 N ASP A 5 -2.718 20.922 1.096 1.00 0.00 N ATOM 53 CA ASP A 5 -3.632 19.841 0.769 1.00 0.00 C ATOM 54 C ASP A 5 -3.170 18.991 -0.415 1.00 0.00 C ATOM 55 O ASP A 5 -3.345 17.769 -0.373 1.00 0.00 O ATOM 56 CB ASP A 5 -5.030 20.415 0.503 1.00 0.00 C ATOM 57 CG ASP A 5 -5.743 20.754 1.811 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.436 21.775 2.466 1.00 0.00 O ATOM 59 OD2 ASP A 5 -6.600 19.959 2.262 1.00 0.00 O ATOM 0 H ASP A 5 -3.152 21.838 0.982 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.656 19.172 1.629 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.948 21.311 -0.113 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.621 19.694 -0.061 1.00 0.00 H new ATOM 64 N ALA A 6 -2.595 19.578 -1.470 1.00 0.00 N ATOM 65 CA ALA A 6 -2.060 18.822 -2.603 1.00 0.00 C ATOM 66 C ALA A 6 -0.794 18.080 -2.186 1.00 0.00 C ATOM 67 O ALA A 6 -0.611 16.914 -2.544 1.00 0.00 O ATOM 68 CB ALA A 6 -1.739 19.726 -3.793 1.00 0.00 C ATOM 0 H ALA A 6 -2.488 20.588 -1.561 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.829 18.113 -2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.345 19.124 -4.611 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.647 20.233 -4.120 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.996 20.467 -3.497 1.00 0.00 H new ATOM 74 N LYS A 7 0.082 18.732 -1.414 1.00 0.00 N ATOM 75 CA LYS A 7 1.271 18.087 -0.864 1.00 0.00 C ATOM 76 C LYS A 7 0.848 16.868 -0.063 1.00 0.00 C ATOM 77 O LYS A 7 1.278 15.748 -0.326 1.00 0.00 O ATOM 78 CB LYS A 7 2.037 19.077 0.020 1.00 0.00 C ATOM 79 CG LYS A 7 3.376 18.517 0.517 1.00 0.00 C ATOM 80 CD LYS A 7 4.340 18.193 -0.633 1.00 0.00 C ATOM 81 CE LYS A 7 5.766 18.051 -0.107 1.00 0.00 C ATOM 82 NZ LYS A 7 6.384 19.365 0.165 1.00 0.00 N ATOM 0 H LYS A 7 -0.015 19.714 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 7 1.930 17.770 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.218 19.994 -0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.420 19.345 0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.843 19.240 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.195 17.614 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.033 17.270 -1.124 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.299 18.982 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.759 17.457 0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.370 17.509 -0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.391 19.235 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.292 19.972 -0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.904 19.814 0.971 1.00 0.00 H new ATOM 96 N ALA A 8 -0.036 17.112 0.896 1.00 0.00 N ATOM 97 CA ALA A 8 -0.587 16.108 1.780 1.00 0.00 C ATOM 98 C ALA A 8 -1.270 14.989 0.994 1.00 0.00 C ATOM 99 O ALA A 8 -1.207 13.848 1.433 1.00 0.00 O ATOM 100 CB ALA A 8 -1.544 16.779 2.760 1.00 0.00 C ATOM 0 H ALA A 8 -0.398 18.048 1.081 1.00 0.00 H new ATOM 0 HA ALA A 8 0.221 15.640 2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.964 16.029 3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.004 17.525 3.343 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.349 17.264 2.208 1.00 0.00 H new ATOM 106 N ALA A 9 -1.899 15.264 -0.153 1.00 0.00 N ATOM 107 CA ALA A 9 -2.472 14.256 -1.012 1.00 0.00 C ATOM 108 C ALA A 9 -1.405 13.337 -1.615 1.00 0.00 C ATOM 109 O ALA A 9 -1.629 12.131 -1.727 1.00 0.00 O ATOM 110 CB ALA A 9 -3.327 14.892 -2.110 1.00 0.00 C ATOM 0 H ALA A 9 -2.019 16.214 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.117 13.636 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.747 14.110 -2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.136 15.464 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.708 15.555 -2.715 1.00 0.00 H new ATOM 116 N ALA A 10 -0.260 13.875 -2.051 1.00 0.00 N ATOM 117 CA ALA A 10 0.836 13.060 -2.574 1.00 0.00 C ATOM 118 C ALA A 10 1.444 12.212 -1.455 1.00 0.00 C ATOM 119 O ALA A 10 1.798 11.055 -1.680 1.00 0.00 O ATOM 120 CB ALA A 10 1.903 13.939 -3.232 1.00 0.00 C ATOM 0 H ALA A 10 -0.071 14.877 -2.051 1.00 0.00 H new ATOM 0 HA ALA A 10 0.437 12.392 -3.337 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.708 13.310 -3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.457 14.497 -4.055 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.305 14.636 -2.496 1.00 0.00 H new ATOM 126 N GLU A 11 1.546 12.772 -0.252 1.00 0.00 N ATOM 127 CA GLU A 11 1.997 12.096 0.947 1.00 0.00 C ATOM 128 C GLU A 11 1.025 10.982 1.358 1.00 0.00 C ATOM 129 O GLU A 11 1.448 9.870 1.663 1.00 0.00 O ATOM 130 CB GLU A 11 2.171 13.150 2.050 1.00 0.00 C ATOM 131 CG GLU A 11 3.395 14.053 1.833 1.00 0.00 C ATOM 132 CD GLU A 11 4.702 13.261 1.793 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.914 12.382 2.660 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.548 13.533 0.911 1.00 0.00 O ATOM 0 H GLU A 11 1.305 13.749 -0.086 1.00 0.00 H new ATOM 0 HA GLU A 11 2.953 11.605 0.765 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.275 13.768 2.098 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.264 12.648 3.013 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.277 14.602 0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.445 14.792 2.633 1.00 0.00 H new ATOM 141 N LEU A 12 -0.285 11.238 1.315 1.00 0.00 N ATOM 142 CA LEU A 12 -1.332 10.259 1.564 1.00 0.00 C ATOM 143 C LEU A 12 -1.176 9.089 0.604 1.00 0.00 C ATOM 144 O LEU A 12 -1.130 7.939 1.030 1.00 0.00 O ATOM 145 CB LEU A 12 -2.711 10.925 1.467 1.00 0.00 C ATOM 146 CG LEU A 12 -3.861 9.949 1.775 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.950 10.641 2.600 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.490 9.422 0.483 1.00 0.00 C ATOM 0 H LEU A 12 -0.652 12.165 1.098 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.243 9.864 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.755 11.764 2.161 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.844 11.333 0.465 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.441 9.118 2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.754 9.934 2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.526 10.994 3.540 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.347 11.488 2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.300 8.734 0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.885 10.257 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.734 8.899 -0.103 1.00 0.00 H new ATOM 160 N VAL A 13 -1.067 9.383 -0.691 1.00 0.00 N ATOM 161 CA VAL A 13 -0.788 8.416 -1.735 1.00 0.00 C ATOM 162 C VAL A 13 0.502 7.650 -1.454 1.00 0.00 C ATOM 163 O VAL A 13 0.500 6.447 -1.693 1.00 0.00 O ATOM 164 CB VAL A 13 -0.800 9.133 -3.089 1.00 0.00 C ATOM 165 CG1 VAL A 13 -0.055 8.433 -4.234 1.00 0.00 C ATOM 166 CG2 VAL A 13 -2.249 9.388 -3.528 1.00 0.00 C ATOM 0 H VAL A 13 -1.175 10.333 -1.047 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.566 7.653 -1.760 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.251 10.057 -2.908 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.133 9.034 -5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.995 8.315 -3.966 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.497 7.452 -4.410 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.253 9.898 -4.491 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.774 8.437 -3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.750 10.010 -2.786 1.00 0.00 H new ATOM 176 N ALA A 14 1.567 8.285 -0.949 1.00 0.00 N ATOM 177 CA ALA A 14 2.806 7.606 -0.585 1.00 0.00 C ATOM 178 C ALA A 14 2.547 6.586 0.523 1.00 0.00 C ATOM 179 O ALA A 14 2.862 5.409 0.357 1.00 0.00 O ATOM 180 CB ALA A 14 3.895 8.597 -0.157 1.00 0.00 C ATOM 0 H ALA A 14 1.588 9.291 -0.782 1.00 0.00 H new ATOM 0 HA ALA A 14 3.168 7.085 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.801 8.051 0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.109 9.280 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.551 9.165 0.707 1.00 0.00 H new ATOM 186 N ALA A 15 1.949 7.017 1.638 1.00 0.00 N ATOM 187 CA ALA A 15 1.617 6.145 2.755 1.00 0.00 C ATOM 188 C ALA A 15 0.739 4.981 2.278 1.00 0.00 C ATOM 189 O ALA A 15 0.997 3.824 2.617 1.00 0.00 O ATOM 190 CB ALA A 15 0.932 6.955 3.863 1.00 0.00 C ATOM 0 H ALA A 15 1.682 7.990 1.786 1.00 0.00 H new ATOM 0 HA ALA A 15 2.532 5.719 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.686 6.297 4.696 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.604 7.741 4.208 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.018 7.404 3.474 1.00 0.00 H new ATOM 196 N ASN A 16 -0.270 5.280 1.464 1.00 0.00 N ATOM 197 CA ASN A 16 -1.144 4.313 0.815 1.00 0.00 C ATOM 198 C ASN A 16 -0.418 3.361 -0.121 1.00 0.00 C ATOM 199 O ASN A 16 -0.745 2.177 -0.122 1.00 0.00 O ATOM 200 CB ASN A 16 -2.302 5.041 0.110 1.00 0.00 C ATOM 201 CG ASN A 16 -3.432 5.401 1.070 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.513 4.911 2.198 1.00 0.00 O ATOM 203 ND2 ASN A 16 -4.386 6.186 0.621 1.00 0.00 N ATOM 0 H ASN A 16 -0.509 6.244 1.230 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.550 3.675 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.924 5.949 -0.360 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.693 4.409 -0.687 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.196 6.391 1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.317 6.590 -0.313 1.00 0.00 H new ATOM 210 N ALA A 17 0.555 3.830 -0.898 1.00 0.00 N ATOM 211 CA ALA A 17 1.354 3.002 -1.789 1.00 0.00 C ATOM 212 C ALA A 17 2.289 2.093 -0.989 1.00 0.00 C ATOM 213 O ALA A 17 2.569 0.970 -1.410 1.00 0.00 O ATOM 214 CB ALA A 17 2.158 3.893 -2.738 1.00 0.00 C ATOM 0 H ALA A 17 0.813 4.816 -0.924 1.00 0.00 H new ATOM 0 HA ALA A 17 0.687 2.369 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.755 3.270 -3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.476 4.505 -3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.817 4.540 -2.159 1.00 0.00 H new ATOM 220 N LYS A 18 2.776 2.553 0.166 1.00 0.00 N ATOM 221 CA LYS A 18 3.576 1.736 1.069 1.00 0.00 C ATOM 222 C LYS A 18 2.696 0.613 1.597 1.00 0.00 C ATOM 223 O LYS A 18 3.020 -0.561 1.435 1.00 0.00 O ATOM 224 CB LYS A 18 4.152 2.606 2.191 1.00 0.00 C ATOM 225 CG LYS A 18 5.373 1.931 2.822 1.00 0.00 C ATOM 226 CD LYS A 18 6.069 2.857 3.831 1.00 0.00 C ATOM 227 CE LYS A 18 7.468 2.355 4.215 1.00 0.00 C ATOM 228 NZ LYS A 18 8.379 2.267 3.051 1.00 0.00 N ATOM 0 H LYS A 18 2.624 3.505 0.498 1.00 0.00 H new ATOM 0 HA LYS A 18 4.426 1.294 0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.433 3.582 1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.391 2.779 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.065 1.013 3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.078 1.647 2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.148 3.858 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.456 2.939 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.899 3.024 4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.383 1.373 4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.268 2.761 3.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.580 1.268 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.930 2.710 2.224 1.00 0.00 H new ATOM 242 N ALA A 19 1.543 0.981 2.161 1.00 0.00 N ATOM 243 CA ALA A 19 0.527 0.070 2.642 1.00 0.00 C ATOM 244 C ALA A 19 0.118 -0.940 1.564 1.00 0.00 C ATOM 245 O ALA A 19 -0.106 -2.109 1.876 1.00 0.00 O ATOM 246 CB ALA A 19 -0.693 0.846 3.153 1.00 0.00 C ATOM 0 H ALA A 19 1.292 1.960 2.296 1.00 0.00 H new ATOM 0 HA ALA A 19 0.953 -0.493 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.447 0.145 3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.391 1.502 3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.110 1.444 2.342 1.00 0.00 H new ATOM 252 N ALA A 20 0.025 -0.499 0.305 1.00 0.00 N ATOM 253 CA ALA A 20 -0.297 -1.338 -0.836 1.00 0.00 C ATOM 254 C ALA A 20 0.805 -2.367 -1.084 1.00 0.00 C ATOM 255 O ALA A 20 0.495 -3.545 -1.230 1.00 0.00 O ATOM 256 CB ALA A 20 -0.534 -0.481 -2.086 1.00 0.00 C ATOM 0 H ALA A 20 0.177 0.478 0.053 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.217 -1.878 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.774 -1.127 -2.930 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.363 0.203 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.366 0.091 -2.311 1.00 0.00 H new ATOM 262 N ALA A 21 2.077 -1.958 -1.118 1.00 0.00 N ATOM 263 CA ALA A 21 3.200 -2.878 -1.299 1.00 0.00 C ATOM 264 C ALA A 21 3.282 -3.889 -0.153 1.00 0.00 C ATOM 265 O ALA A 21 3.587 -5.066 -0.356 1.00 0.00 O ATOM 266 CB ALA A 21 4.504 -2.081 -1.421 1.00 0.00 C ATOM 0 H ALA A 21 2.355 -0.981 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 21 3.042 -3.443 -2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.339 -2.768 -1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.443 -1.412 -2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.659 -1.495 -0.515 1.00 0.00 H new ATOM 272 N GLU A 22 2.996 -3.437 1.062 1.00 0.00 N ATOM 273 CA GLU A 22 2.899 -4.251 2.256 1.00 0.00 C ATOM 274 C GLU A 22 1.780 -5.290 2.097 1.00 0.00 C ATOM 275 O GLU A 22 1.944 -6.457 2.457 1.00 0.00 O ATOM 276 CB GLU A 22 2.662 -3.322 3.450 1.00 0.00 C ATOM 277 CG GLU A 22 3.961 -2.651 3.907 1.00 0.00 C ATOM 278 CD GLU A 22 4.863 -3.620 4.663 1.00 0.00 C ATOM 279 OE1 GLU A 22 4.470 -4.103 5.749 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.973 -3.940 4.182 1.00 0.00 O ATOM 0 H GLU A 22 2.819 -2.449 1.244 1.00 0.00 H new ATOM 0 HA GLU A 22 3.822 -4.807 2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.933 -2.558 3.179 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.235 -3.891 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.493 -2.261 3.040 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.725 -1.800 4.546 1.00 0.00 H new ATOM 287 N LEU A 23 0.625 -4.875 1.568 1.00 0.00 N ATOM 288 CA LEU A 23 -0.537 -5.713 1.329 1.00 0.00 C ATOM 289 C LEU A 23 -0.228 -6.764 0.269 1.00 0.00 C ATOM 290 O LEU A 23 -0.484 -7.944 0.486 1.00 0.00 O ATOM 291 CB LEU A 23 -1.757 -4.837 1.002 1.00 0.00 C ATOM 292 CG LEU A 23 -3.085 -5.618 0.935 1.00 0.00 C ATOM 293 CD1 LEU A 23 -4.238 -4.718 1.395 1.00 0.00 C ATOM 294 CD2 LEU A 23 -3.389 -6.097 -0.485 1.00 0.00 C ATOM 0 H LEU A 23 0.476 -3.906 1.286 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.791 -6.268 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.844 -4.055 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.590 -4.340 0.046 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.985 -6.486 1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.175 -5.273 1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.061 -4.395 2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.300 -3.845 0.745 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.332 -6.643 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.463 -5.237 -1.151 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.588 -6.753 -0.827 1.00 0.00 H new ATOM 306 N VAL A 24 0.374 -6.362 -0.849 1.00 0.00 N ATOM 307 CA VAL A 24 0.836 -7.253 -1.906 1.00 0.00 C ATOM 308 C VAL A 24 1.836 -8.267 -1.339 1.00 0.00 C ATOM 309 O VAL A 24 1.777 -9.422 -1.749 1.00 0.00 O ATOM 310 CB VAL A 24 1.390 -6.425 -3.075 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.049 -7.268 -4.178 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.285 -5.585 -3.738 1.00 0.00 C ATOM 0 H VAL A 24 0.558 -5.379 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 24 0.006 -7.836 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 24 2.151 -5.791 -2.621 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.415 -6.612 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.883 -7.830 -3.757 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.317 -7.961 -4.593 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.709 -5.011 -4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.494 -6.245 -4.119 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.144 -4.903 -3.003 1.00 0.00 H new ATOM 322 N ALA A 25 2.696 -7.907 -0.377 1.00 0.00 N ATOM 323 CA ALA A 25 3.585 -8.864 0.269 1.00 0.00 C ATOM 324 C ALA A 25 2.808 -9.899 1.085 1.00 0.00 C ATOM 325 O ALA A 25 3.116 -11.089 1.020 1.00 0.00 O ATOM 326 CB ALA A 25 4.613 -8.162 1.154 1.00 0.00 C ATOM 0 H ALA A 25 2.790 -6.952 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 25 4.114 -9.387 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.260 -8.905 1.620 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.216 -7.487 0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.098 -7.592 1.928 1.00 0.00 H new ATOM 332 N ALA A 26 1.807 -9.485 1.868 1.00 0.00 N ATOM 333 CA ALA A 26 0.943 -10.420 2.578 1.00 0.00 C ATOM 334 C ALA A 26 0.214 -11.329 1.586 1.00 0.00 C ATOM 335 O ALA A 26 0.110 -12.536 1.812 1.00 0.00 O ATOM 336 CB ALA A 26 -0.037 -9.669 3.483 1.00 0.00 C ATOM 0 H ALA A 26 1.578 -8.503 2.023 1.00 0.00 H new ATOM 0 HA ALA A 26 1.559 -11.052 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.673 -10.385 4.004 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.519 -9.080 4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.656 -9.007 2.878 1.00 0.00 H new ATOM 342 N ASN A 27 -0.250 -10.760 0.475 1.00 0.00 N ATOM 343 CA ASN A 27 -0.849 -11.481 -0.639 1.00 0.00 C ATOM 344 C ASN A 27 0.138 -12.394 -1.355 1.00 0.00 C ATOM 345 O ASN A 27 -0.278 -13.419 -1.887 1.00 0.00 O ATOM 346 CB ASN A 27 -1.533 -10.506 -1.611 1.00 0.00 C ATOM 347 CG ASN A 27 -2.927 -10.092 -1.155 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.559 -10.744 -0.328 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.480 -9.059 -1.750 1.00 0.00 N ATOM 0 H ASN A 27 -0.217 -9.752 0.324 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.611 -12.139 -0.221 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.913 -9.616 -1.721 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.601 -10.970 -2.595 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.439 -8.795 -1.526 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.950 -8.522 -2.436 1.00 0.00 H new ATOM 356 N ALA A 28 1.439 -12.093 -1.337 1.00 0.00 N ATOM 357 CA ALA A 28 2.453 -12.967 -1.902 1.00 0.00 C ATOM 358 C ALA A 28 2.491 -14.263 -1.104 1.00 0.00 C ATOM 359 O ALA A 28 2.571 -15.340 -1.703 1.00 0.00 O ATOM 360 CB ALA A 28 3.824 -12.286 -1.953 1.00 0.00 C ATOM 0 H ALA A 28 1.812 -11.236 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 28 2.192 -13.196 -2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.555 -12.972 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.762 -11.389 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.132 -12.012 -0.944 1.00 0.00 H new ATOM 366 N LYS A 29 2.384 -14.159 0.229 1.00 0.00 N ATOM 367 CA LYS A 29 2.281 -15.322 1.092 1.00 0.00 C ATOM 368 C LYS A 29 0.990 -16.061 0.782 1.00 0.00 C ATOM 369 O LYS A 29 1.035 -17.252 0.503 1.00 0.00 O ATOM 370 CB LYS A 29 2.351 -14.923 2.569 1.00 0.00 C ATOM 371 CG LYS A 29 2.656 -16.080 3.534 1.00 0.00 C ATOM 372 CD LYS A 29 4.055 -16.706 3.419 1.00 0.00 C ATOM 373 CE LYS A 29 4.143 -17.781 2.327 1.00 0.00 C ATOM 374 NZ LYS A 29 5.240 -18.731 2.578 1.00 0.00 N ATOM 0 H LYS A 29 2.367 -13.269 0.726 1.00 0.00 H new ATOM 0 HA LYS A 29 3.125 -15.984 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.117 -14.157 2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.401 -14.471 2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.524 -15.719 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.915 -16.864 3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.782 -15.922 3.208 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.330 -17.146 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.199 -18.323 2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.291 -17.303 1.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.265 -19.441 1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.144 -18.218 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.086 -19.206 3.490 1.00 0.00 H new ATOM 388 N ALA A 30 -0.131 -15.339 0.812 1.00 0.00 N ATOM 389 CA ALA A 30 -1.472 -15.846 0.578 1.00 0.00 C ATOM 390 C ALA A 30 -1.557 -16.678 -0.697 1.00 0.00 C ATOM 391 O ALA A 30 -2.125 -17.764 -0.679 1.00 0.00 O ATOM 392 CB ALA A 30 -2.466 -14.681 0.478 1.00 0.00 C ATOM 0 H ALA A 30 -0.122 -14.338 1.010 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.723 -16.488 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.468 -15.072 0.303 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.456 -14.113 1.408 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.181 -14.029 -0.348 1.00 0.00 H new ATOM 398 N ALA A 31 -1.013 -16.166 -1.801 1.00 0.00 N ATOM 399 CA ALA A 31 -1.010 -16.847 -3.081 1.00 0.00 C ATOM 400 C ALA A 31 -0.220 -18.147 -2.995 1.00 0.00 C ATOM 401 O ALA A 31 -0.713 -19.187 -3.422 1.00 0.00 O ATOM 402 CB ALA A 31 -0.431 -15.917 -4.145 1.00 0.00 C ATOM 0 H ALA A 31 -0.558 -15.254 -1.824 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.032 -17.104 -3.358 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.427 -16.425 -5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.041 -15.016 -4.212 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.589 -15.645 -3.874 1.00 0.00 H new ATOM 408 N ALA A 32 0.992 -18.095 -2.439 1.00 0.00 N ATOM 409 CA ALA A 32 1.851 -19.251 -2.290 1.00 0.00 C ATOM 410 C ALA A 32 1.166 -20.331 -1.451 1.00 0.00 C ATOM 411 O ALA A 32 1.134 -21.499 -1.845 1.00 0.00 O ATOM 412 CB ALA A 32 3.185 -18.795 -1.691 1.00 0.00 C ATOM 0 H ALA A 32 1.401 -17.233 -2.078 1.00 0.00 H new ATOM 0 HA ALA A 32 2.049 -19.704 -3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.844 -19.655 -1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.653 -18.069 -2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.009 -18.336 -0.718 1.00 0.00 H new ATOM 418 N GLU A 33 0.602 -19.923 -0.317 1.00 0.00 N ATOM 419 CA GLU A 33 -0.211 -20.720 0.582 1.00 0.00 C ATOM 420 C GLU A 33 -1.360 -21.371 -0.189 1.00 0.00 C ATOM 421 O GLU A 33 -1.491 -22.595 -0.177 1.00 0.00 O ATOM 422 CB GLU A 33 -0.695 -19.797 1.716 1.00 0.00 C ATOM 423 CG GLU A 33 0.348 -19.599 2.823 1.00 0.00 C ATOM 424 CD GLU A 33 0.549 -20.851 3.683 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.448 -21.444 4.170 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.722 -21.209 3.940 1.00 0.00 O ATOM 0 H GLU A 33 0.711 -18.965 0.015 1.00 0.00 H new ATOM 0 HA GLU A 33 0.361 -21.538 1.021 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.959 -18.826 1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.603 -20.214 2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.300 -19.317 2.372 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.040 -18.771 3.462 1.00 0.00 H new ATOM 433 N ALA A 34 -2.159 -20.573 -0.898 1.00 0.00 N ATOM 434 CA ALA A 34 -3.320 -21.046 -1.631 1.00 0.00 C ATOM 435 C ALA A 34 -2.941 -22.017 -2.751 1.00 0.00 C ATOM 436 O ALA A 34 -3.717 -22.939 -3.021 1.00 0.00 O ATOM 437 CB ALA A 34 -4.106 -19.857 -2.193 1.00 0.00 C ATOM 0 H ALA A 34 -2.011 -19.567 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.949 -21.596 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.975 -20.222 -2.741 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.436 -19.219 -1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.467 -19.284 -2.865 1.00 0.00 H new ATOM 443 N VAL A 35 -1.795 -21.828 -3.414 1.00 0.00 N ATOM 444 CA VAL A 35 -1.294 -22.736 -4.440 1.00 0.00 C ATOM 445 C VAL A 35 -0.918 -24.063 -3.786 1.00 0.00 C ATOM 446 O VAL A 35 -1.467 -25.104 -4.155 1.00 0.00 O ATOM 447 CB VAL A 35 -0.141 -22.062 -5.219 1.00 0.00 C ATOM 448 CG1 VAL A 35 0.688 -23.032 -6.073 1.00 0.00 C ATOM 449 CG2 VAL A 35 -0.727 -21.005 -6.167 1.00 0.00 C ATOM 0 H VAL A 35 -1.185 -21.028 -3.248 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.061 -22.959 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 35 0.520 -21.635 -4.465 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.476 -22.482 -6.587 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.135 -23.791 -5.431 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.042 -23.513 -6.808 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.080 -20.525 -6.720 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.412 -21.484 -6.867 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.266 -20.255 -5.588 1.00 0.00 H new ATOM 459 N ALA A 36 -0.016 -24.026 -2.804 1.00 0.00 N ATOM 460 CA ALA A 36 0.500 -25.214 -2.134 1.00 0.00 C ATOM 461 C ALA A 36 -0.645 -26.026 -1.530 1.00 0.00 C ATOM 462 O ALA A 36 -0.730 -27.237 -1.711 1.00 0.00 O ATOM 463 CB ALA A 36 1.509 -24.798 -1.059 1.00 0.00 C ATOM 0 H ALA A 36 0.380 -23.156 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 36 1.007 -25.847 -2.862 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.894 -25.686 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.333 -24.257 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.018 -24.154 -0.329 1.00 0.00 H new ATOM 469 N ARG A 37 -1.564 -25.353 -0.837 1.00 0.00 N ATOM 470 CA ARG A 37 -2.725 -25.965 -0.201 1.00 0.00 C ATOM 471 C ARG A 37 -3.949 -25.864 -1.113 1.00 0.00 C ATOM 472 O ARG A 37 -5.062 -25.646 -0.627 1.00 0.00 O ATOM 473 CB ARG A 37 -2.926 -25.349 1.194 1.00 0.00 C ATOM 474 CG ARG A 37 -1.683 -25.572 2.073 1.00 0.00 C ATOM 475 CD ARG A 37 -1.892 -25.150 3.526 1.00 0.00 C ATOM 476 NE ARG A 37 -2.917 -25.960 4.201 1.00 0.00 N ATOM 477 CZ ARG A 37 -3.070 -26.099 5.520 1.00 0.00 C ATOM 478 NH1 ARG A 37 -2.269 -25.462 6.369 1.00 0.00 N ATOM 479 NH2 ARG A 37 -4.033 -26.896 5.962 1.00 0.00 N ATOM 0 H ARG A 37 -1.518 -24.343 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.563 -27.032 -0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.124 -24.281 1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.799 -25.794 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.409 -26.627 2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.845 -25.013 1.656 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.949 -25.237 4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.182 -24.100 3.559 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.574 -26.464 3.605 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.527 -24.858 6.015 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.397 -25.577 7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.635 -27.385 5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.172 -27.020 6.965 1.00 0.00 H new HETATM 493 N NH2 A 38 -3.776 -25.979 -2.426 1.00 0.00 N TER 496 NH2 A 38