USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=2 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+ -158:sc= 1.03 (180deg=-0.0066) 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= -0.165 K(o=-0.16,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.272 K(o=-0.27,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.989 23.091 3.327 1.00 0.00 N ATOM 2 CA ASP A 1 -6.481 23.800 2.132 1.00 0.00 C ATOM 3 C ASP A 1 -5.931 23.202 0.874 1.00 0.00 C ATOM 4 O ASP A 1 -5.030 22.406 1.006 1.00 0.00 O ATOM 5 CB ASP A 1 -6.126 25.292 2.158 1.00 0.00 C ATOM 6 CG ASP A 1 -4.610 25.491 2.037 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.845 24.623 2.504 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.181 26.508 1.445 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.639 23.258 4.122 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.939 22.071 3.129 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.042 23.443 3.574 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.566 23.693 2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.632 25.805 1.340 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.484 25.740 3.085 1.00 0.00 H new ATOM 15 N VAL A 2 -6.421 23.530 -0.326 1.00 0.00 N ATOM 16 CA VAL A 2 -6.034 22.802 -1.541 1.00 0.00 C ATOM 17 C VAL A 2 -4.530 22.590 -1.648 1.00 0.00 C ATOM 18 O VAL A 2 -4.129 21.501 -2.034 1.00 0.00 O ATOM 19 CB VAL A 2 -6.638 23.431 -2.814 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.967 22.961 -4.117 1.00 0.00 C ATOM 21 CG2 VAL A 2 -8.125 23.077 -2.902 1.00 0.00 C ATOM 0 H VAL A 2 -7.083 24.290 -0.483 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.468 21.806 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.474 24.505 -2.724 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.445 23.446 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.909 23.224 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.070 21.880 -4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.552 23.521 -3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.239 21.994 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.644 23.464 -2.025 1.00 0.00 H new ATOM 31 N ALA A 3 -3.714 23.562 -1.256 1.00 0.00 N ATOM 32 CA ALA A 3 -2.271 23.435 -1.194 1.00 0.00 C ATOM 33 C ALA A 3 -1.804 22.404 -0.163 1.00 0.00 C ATOM 34 O ALA A 3 -1.108 21.452 -0.522 1.00 0.00 O ATOM 35 CB ALA A 3 -1.649 24.801 -0.941 1.00 0.00 C ATOM 0 H ALA A 3 -4.050 24.480 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.930 23.058 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.564 24.704 -0.895 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.918 25.479 -1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -2.018 25.200 0.004 1.00 0.00 H new ATOM 41 N SER A 4 -2.138 22.599 1.110 1.00 0.00 N ATOM 42 CA SER A 4 -1.796 21.673 2.186 1.00 0.00 C ATOM 43 C SER A 4 -2.391 20.295 1.887 1.00 0.00 C ATOM 44 O SER A 4 -1.670 19.298 1.913 1.00 0.00 O ATOM 45 CB SER A 4 -2.268 22.234 3.522 1.00 0.00 C ATOM 46 OG SER A 4 -1.893 21.397 4.601 1.00 0.00 O ATOM 0 H SER A 4 -2.661 23.415 1.427 1.00 0.00 H new ATOM 0 HA SER A 4 -0.714 21.555 2.250 1.00 0.00 H new ATOM 0 HB2 SER A 4 -1.847 23.228 3.669 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.352 22.346 3.508 1.00 0.00 H new ATOM 0 HG SER A 4 -2.210 21.787 5.443 1.00 0.00 H new ATOM 52 N ASP A 5 -3.689 20.229 1.577 1.00 0.00 N ATOM 53 CA ASP A 5 -4.382 19.030 1.140 1.00 0.00 C ATOM 54 C ASP A 5 -3.640 18.364 -0.011 1.00 0.00 C ATOM 55 O ASP A 5 -3.461 17.154 0.025 1.00 0.00 O ATOM 56 CB ASP A 5 -5.794 19.380 0.662 1.00 0.00 C ATOM 57 CG ASP A 5 -6.796 19.759 1.749 1.00 0.00 C ATOM 58 OD1 ASP A 5 -6.416 20.206 2.859 1.00 0.00 O ATOM 59 OD2 ASP A 5 -8.011 19.665 1.460 1.00 0.00 O ATOM 0 H ASP A 5 -4.302 21.043 1.628 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.429 18.348 1.989 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.722 20.209 -0.042 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.191 18.527 0.112 1.00 0.00 H new ATOM 64 N ALA A 6 -3.193 19.119 -1.021 1.00 0.00 N ATOM 65 CA ALA A 6 -2.504 18.571 -2.183 1.00 0.00 C ATOM 66 C ALA A 6 -1.167 17.946 -1.778 1.00 0.00 C ATOM 67 O ALA A 6 -0.757 16.948 -2.379 1.00 0.00 O ATOM 68 CB ALA A 6 -2.249 19.630 -3.259 1.00 0.00 C ATOM 0 H ALA A 6 -3.302 20.133 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.161 17.807 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.734 19.173 -4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.200 20.044 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.632 20.428 -2.846 1.00 0.00 H new ATOM 74 N LYS A 7 -0.475 18.543 -0.800 1.00 0.00 N ATOM 75 CA LYS A 7 0.752 18.003 -0.224 1.00 0.00 C ATOM 76 C LYS A 7 0.410 16.673 0.435 1.00 0.00 C ATOM 77 O LYS A 7 0.909 15.632 0.017 1.00 0.00 O ATOM 78 CB LYS A 7 1.378 18.994 0.773 1.00 0.00 C ATOM 79 CG LYS A 7 2.858 18.690 1.058 1.00 0.00 C ATOM 80 CD LYS A 7 3.846 19.360 0.091 1.00 0.00 C ATOM 81 CE LYS A 7 4.389 20.711 0.586 1.00 0.00 C ATOM 82 NZ LYS A 7 3.373 21.783 0.645 1.00 0.00 N ATOM 0 H LYS A 7 -0.761 19.429 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 7 1.499 17.843 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.288 20.006 0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.818 18.965 1.708 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.092 19.008 2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.008 17.611 1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.684 18.685 -0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.353 19.508 -0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.818 20.576 1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.199 21.028 -0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.814 22.661 0.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.979 21.941 -0.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.610 21.503 1.294 1.00 0.00 H new ATOM 96 N ALA A 8 -0.490 16.700 1.421 1.00 0.00 N ATOM 97 CA ALA A 8 -0.900 15.527 2.180 1.00 0.00 C ATOM 98 C ALA A 8 -1.419 14.413 1.266 1.00 0.00 C ATOM 99 O ALA A 8 -1.145 13.247 1.533 1.00 0.00 O ATOM 100 CB ALA A 8 -1.955 15.923 3.215 1.00 0.00 C ATOM 0 H ALA A 8 -0.960 17.556 1.716 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.025 15.132 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.259 15.042 3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.537 16.665 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.822 16.345 2.707 1.00 0.00 H new ATOM 106 N ALA A 9 -2.126 14.747 0.187 1.00 0.00 N ATOM 107 CA ALA A 9 -2.621 13.837 -0.818 1.00 0.00 C ATOM 108 C ALA A 9 -1.482 13.094 -1.518 1.00 0.00 C ATOM 109 O ALA A 9 -1.568 11.877 -1.707 1.00 0.00 O ATOM 110 CB ALA A 9 -3.462 14.615 -1.835 1.00 0.00 C ATOM 0 H ALA A 9 -2.377 15.716 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.241 13.086 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.838 13.931 -2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.302 15.089 -1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.846 15.380 -2.307 1.00 0.00 H new ATOM 116 N ALA A 10 -0.429 13.818 -1.908 1.00 0.00 N ATOM 117 CA ALA A 10 0.737 13.236 -2.551 1.00 0.00 C ATOM 118 C ALA A 10 1.517 12.387 -1.550 1.00 0.00 C ATOM 119 O ALA A 10 1.974 11.301 -1.901 1.00 0.00 O ATOM 120 CB ALA A 10 1.617 14.342 -3.138 1.00 0.00 C ATOM 0 H ALA A 10 -0.368 14.828 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 10 0.414 12.589 -3.366 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.489 13.897 -3.618 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.047 14.908 -3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.943 15.009 -2.340 1.00 0.00 H new ATOM 126 N GLU A 11 1.649 12.849 -0.308 1.00 0.00 N ATOM 127 CA GLU A 11 2.278 12.140 0.792 1.00 0.00 C ATOM 128 C GLU A 11 1.546 10.832 1.096 1.00 0.00 C ATOM 129 O GLU A 11 2.170 9.801 1.330 1.00 0.00 O ATOM 130 CB GLU A 11 2.263 13.045 2.023 1.00 0.00 C ATOM 131 CG GLU A 11 3.246 14.208 1.910 1.00 0.00 C ATOM 132 CD GLU A 11 3.188 15.065 3.170 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.567 14.565 4.256 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.835 16.259 3.109 1.00 0.00 O ATOM 0 H GLU A 11 1.303 13.769 -0.034 1.00 0.00 H new ATOM 0 HA GLU A 11 3.303 11.889 0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.257 13.438 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.505 12.454 2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.257 13.827 1.766 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.006 14.814 1.037 1.00 0.00 H new ATOM 141 N LEU A 12 0.214 10.846 1.056 1.00 0.00 N ATOM 142 CA LEU A 12 -0.621 9.681 1.272 1.00 0.00 C ATOM 143 C LEU A 12 -0.282 8.622 0.227 1.00 0.00 C ATOM 144 O LEU A 12 -0.065 7.463 0.582 1.00 0.00 O ATOM 145 CB LEU A 12 -2.090 10.138 1.297 1.00 0.00 C ATOM 146 CG LEU A 12 -3.145 9.036 1.503 1.00 0.00 C ATOM 147 CD1 LEU A 12 -4.401 9.655 2.131 1.00 0.00 C ATOM 148 CD2 LEU A 12 -3.554 8.374 0.184 1.00 0.00 C ATOM 0 H LEU A 12 -0.321 11.694 0.867 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.437 9.203 2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.205 10.875 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.306 10.647 0.357 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.703 8.278 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.153 8.880 2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.145 10.102 3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.798 10.424 1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.300 7.603 0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.975 9.125 -0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.679 7.922 -0.283 1.00 0.00 H new ATOM 160 N VAL A 13 -0.191 9.015 -1.045 1.00 0.00 N ATOM 161 CA VAL A 13 0.243 8.175 -2.150 1.00 0.00 C ATOM 162 C VAL A 13 1.708 7.739 -1.975 1.00 0.00 C ATOM 163 O VAL A 13 2.050 6.603 -2.314 1.00 0.00 O ATOM 164 CB VAL A 13 -0.026 8.897 -3.473 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.565 8.203 -4.706 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.535 9.045 -3.703 1.00 0.00 C ATOM 0 H VAL A 13 -0.427 9.963 -1.339 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.334 7.250 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 13 0.468 9.863 -3.368 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.327 8.782 -5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.647 8.130 -4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.141 7.203 -4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.710 9.560 -4.647 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.996 8.058 -3.737 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.972 9.622 -2.888 1.00 0.00 H new ATOM 176 N ALA A 14 2.572 8.605 -1.436 1.00 0.00 N ATOM 177 CA ALA A 14 3.976 8.317 -1.202 1.00 0.00 C ATOM 178 C ALA A 14 4.110 7.205 -0.163 1.00 0.00 C ATOM 179 O ALA A 14 4.822 6.232 -0.408 1.00 0.00 O ATOM 180 CB ALA A 14 4.742 9.577 -0.782 1.00 0.00 C ATOM 0 H ALA A 14 2.301 9.545 -1.146 1.00 0.00 H new ATOM 0 HA ALA A 14 4.423 7.973 -2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.790 9.327 -0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.669 10.327 -1.570 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.312 9.974 0.138 1.00 0.00 H new ATOM 186 N ALA A 15 3.434 7.304 0.980 1.00 0.00 N ATOM 187 CA ALA A 15 3.393 6.249 1.973 1.00 0.00 C ATOM 188 C ALA A 15 2.698 5.010 1.398 1.00 0.00 C ATOM 189 O ALA A 15 3.127 3.883 1.646 1.00 0.00 O ATOM 190 CB ALA A 15 2.674 6.773 3.214 1.00 0.00 C ATOM 0 H ALA A 15 2.896 8.131 1.239 1.00 0.00 H new ATOM 0 HA ALA A 15 4.404 5.953 2.252 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.636 5.989 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.213 7.634 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.660 7.071 2.948 1.00 0.00 H new ATOM 196 N ASN A 16 1.665 5.202 0.570 1.00 0.00 N ATOM 197 CA ASN A 16 0.978 4.103 -0.102 1.00 0.00 C ATOM 198 C ASN A 16 1.879 3.342 -1.065 1.00 0.00 C ATOM 199 O ASN A 16 1.559 2.197 -1.369 1.00 0.00 O ATOM 200 CB ASN A 16 -0.325 4.546 -0.794 1.00 0.00 C ATOM 201 CG ASN A 16 -1.498 4.655 0.171 1.00 0.00 C ATOM 202 OD1 ASN A 16 -1.409 4.230 1.320 1.00 0.00 O ATOM 203 ND2 ASN A 16 -2.632 5.183 -0.251 1.00 0.00 N ATOM 0 H ASN A 16 1.285 6.123 0.350 1.00 0.00 H new ATOM 0 HA ASN A 16 0.701 3.411 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.166 5.511 -1.275 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.573 3.834 -1.581 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.434 5.238 0.377 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.706 5.536 -1.205 1.00 0.00 H new ATOM 210 N ALA A 17 3.001 3.914 -1.510 1.00 0.00 N ATOM 211 CA ALA A 17 3.979 3.207 -2.325 1.00 0.00 C ATOM 212 C ALA A 17 4.517 2.002 -1.538 1.00 0.00 C ATOM 213 O ALA A 17 4.603 0.892 -2.070 1.00 0.00 O ATOM 214 CB ALA A 17 5.108 4.172 -2.713 1.00 0.00 C ATOM 0 H ALA A 17 3.253 4.882 -1.312 1.00 0.00 H new ATOM 0 HA ALA A 17 3.516 2.838 -3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.842 3.646 -3.323 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.695 5.006 -3.280 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.590 4.550 -1.811 1.00 0.00 H new ATOM 220 N LYS A 18 4.867 2.216 -0.263 1.00 0.00 N ATOM 221 CA LYS A 18 5.277 1.158 0.654 1.00 0.00 C ATOM 222 C LYS A 18 4.111 0.215 0.858 1.00 0.00 C ATOM 223 O LYS A 18 4.243 -0.980 0.608 1.00 0.00 O ATOM 224 CB LYS A 18 5.690 1.764 1.998 1.00 0.00 C ATOM 225 CG LYS A 18 6.214 0.720 2.996 1.00 0.00 C ATOM 226 CD LYS A 18 6.510 1.455 4.300 1.00 0.00 C ATOM 227 CE LYS A 18 7.121 0.577 5.390 1.00 0.00 C ATOM 228 NZ LYS A 18 7.468 1.408 6.561 1.00 0.00 N ATOM 0 H LYS A 18 4.872 3.144 0.161 1.00 0.00 H new ATOM 0 HA LYS A 18 6.126 0.617 0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.462 2.515 1.829 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.835 2.279 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.475 -0.065 3.156 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.113 0.238 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.189 2.281 4.092 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.584 1.890 4.676 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.416 -0.202 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.012 0.076 5.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.884 0.808 7.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.155 2.136 6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.610 1.866 6.928 1.00 0.00 H new ATOM 242 N ALA A 19 2.991 0.770 1.330 1.00 0.00 N ATOM 243 CA ALA A 19 1.804 0.031 1.711 1.00 0.00 C ATOM 244 C ALA A 19 1.384 -0.948 0.625 1.00 0.00 C ATOM 245 O ALA A 19 1.105 -2.098 0.934 1.00 0.00 O ATOM 246 CB ALA A 19 0.650 0.981 2.034 1.00 0.00 C ATOM 0 H ALA A 19 2.892 1.777 1.458 1.00 0.00 H new ATOM 0 HA ALA A 19 2.052 -0.539 2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.229 0.402 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.936 1.634 2.859 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.420 1.585 1.157 1.00 0.00 H new ATOM 252 N ALA A 20 1.375 -0.513 -0.636 1.00 0.00 N ATOM 253 CA ALA A 20 1.046 -1.364 -1.758 1.00 0.00 C ATOM 254 C ALA A 20 2.016 -2.532 -1.841 1.00 0.00 C ATOM 255 O ALA A 20 1.564 -3.665 -1.855 1.00 0.00 O ATOM 256 CB ALA A 20 1.072 -0.564 -3.061 1.00 0.00 C ATOM 0 H ALA A 20 1.598 0.447 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 20 0.040 -1.756 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.822 -1.219 -3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.345 0.246 -3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.068 -0.147 -3.212 1.00 0.00 H new ATOM 262 N ALA A 21 3.329 -2.294 -1.897 1.00 0.00 N ATOM 263 CA ALA A 21 4.290 -3.384 -2.040 1.00 0.00 C ATOM 264 C ALA A 21 4.244 -4.344 -0.845 1.00 0.00 C ATOM 265 O ALA A 21 4.393 -5.555 -1.016 1.00 0.00 O ATOM 266 CB ALA A 21 5.693 -2.809 -2.252 1.00 0.00 C ATOM 0 H ALA A 21 3.745 -1.364 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 21 4.019 -3.973 -2.917 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.408 -3.625 -2.358 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.703 -2.197 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.968 -2.195 -1.394 1.00 0.00 H new ATOM 272 N GLU A 22 4.027 -3.808 0.355 1.00 0.00 N ATOM 273 CA GLU A 22 3.825 -4.534 1.594 1.00 0.00 C ATOM 274 C GLU A 22 2.595 -5.439 1.477 1.00 0.00 C ATOM 275 O GLU A 22 2.641 -6.626 1.806 1.00 0.00 O ATOM 276 CB GLU A 22 3.670 -3.533 2.748 1.00 0.00 C ATOM 277 CG GLU A 22 5.016 -2.989 3.236 1.00 0.00 C ATOM 278 CD GLU A 22 5.939 -4.067 3.803 1.00 0.00 C ATOM 279 OE1 GLU A 22 5.517 -4.791 4.730 1.00 0.00 O ATOM 280 OE2 GLU A 22 7.088 -4.182 3.312 1.00 0.00 O ATOM 0 H GLU A 22 3.986 -2.798 0.489 1.00 0.00 H new ATOM 0 HA GLU A 22 4.688 -5.168 1.796 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.042 -2.703 2.423 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.155 -4.017 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.519 -2.490 2.408 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.838 -2.234 4.002 1.00 0.00 H new ATOM 287 N LEU A 23 1.476 -4.875 1.031 1.00 0.00 N ATOM 288 CA LEU A 23 0.207 -5.545 0.843 1.00 0.00 C ATOM 289 C LEU A 23 0.326 -6.625 -0.228 1.00 0.00 C ATOM 290 O LEU A 23 -0.095 -7.753 -0.015 1.00 0.00 O ATOM 291 CB LEU A 23 -0.865 -4.500 0.517 1.00 0.00 C ATOM 292 CG LEU A 23 -2.270 -5.125 0.482 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.301 -4.234 1.179 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.691 -5.328 -0.967 1.00 0.00 C ATOM 0 H LEU A 23 1.435 -3.887 0.780 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.091 -6.055 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.838 -3.705 1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.646 -4.041 -0.447 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.229 -6.078 1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.281 -4.708 1.134 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.014 -4.092 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.343 -3.266 0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.686 -5.771 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.706 -4.366 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.983 -5.992 -1.462 1.00 0.00 H new ATOM 306 N VAL A 24 0.941 -6.307 -1.364 1.00 0.00 N ATOM 307 CA VAL A 24 1.231 -7.213 -2.464 1.00 0.00 C ATOM 308 C VAL A 24 2.111 -8.363 -1.984 1.00 0.00 C ATOM 309 O VAL A 24 1.903 -9.478 -2.454 1.00 0.00 O ATOM 310 CB VAL A 24 1.843 -6.401 -3.613 1.00 0.00 C ATOM 311 CG1 VAL A 24 2.561 -7.222 -4.695 1.00 0.00 C ATOM 312 CG2 VAL A 24 0.735 -5.562 -4.270 1.00 0.00 C ATOM 0 H VAL A 24 1.267 -5.358 -1.549 1.00 0.00 H new ATOM 0 HA VAL A 24 0.321 -7.680 -2.842 1.00 0.00 H new ATOM 0 HB VAL A 24 2.619 -5.785 -3.158 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.956 -6.552 -5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.381 -7.781 -4.244 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.856 -7.917 -5.152 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.157 -4.979 -5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.041 -6.223 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.302 -4.888 -3.531 1.00 0.00 H new ATOM 322 N ALA A 25 3.049 -8.136 -1.058 1.00 0.00 N ATOM 323 CA ALA A 25 3.836 -9.198 -0.460 1.00 0.00 C ATOM 324 C ALA A 25 2.938 -10.131 0.351 1.00 0.00 C ATOM 325 O ALA A 25 2.964 -11.344 0.150 1.00 0.00 O ATOM 326 CB ALA A 25 4.970 -8.636 0.405 1.00 0.00 C ATOM 0 H ALA A 25 3.277 -7.206 -0.707 1.00 0.00 H new ATOM 0 HA ALA A 25 4.296 -9.773 -1.264 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.539 -9.459 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.628 -8.023 -0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.550 -8.026 1.204 1.00 0.00 H new ATOM 332 N ALA A 26 2.108 -9.574 1.239 1.00 0.00 N ATOM 333 CA ALA A 26 1.159 -10.360 2.013 1.00 0.00 C ATOM 334 C ALA A 26 0.151 -11.085 1.111 1.00 0.00 C ATOM 335 O ALA A 26 -0.326 -12.161 1.468 1.00 0.00 O ATOM 336 CB ALA A 26 0.468 -9.468 3.047 1.00 0.00 C ATOM 0 H ALA A 26 2.080 -8.574 1.436 1.00 0.00 H new ATOM 0 HA ALA A 26 1.705 -11.139 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.241 -10.062 3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.215 -9.043 3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.062 -8.663 2.537 1.00 0.00 H new ATOM 342 N ASN A 27 -0.158 -10.522 -0.056 1.00 0.00 N ATOM 343 CA ASN A 27 -0.988 -11.113 -1.097 1.00 0.00 C ATOM 344 C ASN A 27 -0.253 -12.191 -1.886 1.00 0.00 C ATOM 345 O ASN A 27 -0.884 -13.152 -2.312 1.00 0.00 O ATOM 346 CB ASN A 27 -1.556 -10.022 -2.017 1.00 0.00 C ATOM 347 CG ASN A 27 -2.786 -9.345 -1.427 1.00 0.00 C ATOM 348 OD1 ASN A 27 -3.387 -9.810 -0.463 1.00 0.00 O ATOM 349 ND2 ASN A 27 -3.229 -8.252 -2.013 1.00 0.00 N ATOM 0 H ASN A 27 0.182 -9.595 -0.311 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.822 -11.613 -0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.787 -9.272 -2.204 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.814 -10.462 -2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.071 -7.793 -1.666 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.730 -7.865 -2.814 1.00 0.00 H new ATOM 356 N ALA A 28 1.063 -12.081 -2.076 1.00 0.00 N ATOM 357 CA ALA A 28 1.860 -13.129 -2.699 1.00 0.00 C ATOM 358 C ALA A 28 1.863 -14.334 -1.764 1.00 0.00 C ATOM 359 O ALA A 28 1.685 -15.472 -2.205 1.00 0.00 O ATOM 360 CB ALA A 28 3.283 -12.635 -2.991 1.00 0.00 C ATOM 0 H ALA A 28 1.603 -11.261 -1.801 1.00 0.00 H new ATOM 0 HA ALA A 28 1.429 -13.413 -3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.858 -13.436 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.240 -11.780 -3.666 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.763 -12.338 -2.059 1.00 0.00 H new ATOM 366 N LYS A 29 2.009 -14.077 -0.464 1.00 0.00 N ATOM 367 CA LYS A 29 1.902 -15.092 0.564 1.00 0.00 C ATOM 368 C LYS A 29 0.505 -15.694 0.505 1.00 0.00 C ATOM 369 O LYS A 29 0.371 -16.901 0.348 1.00 0.00 O ATOM 370 CB LYS A 29 2.223 -14.452 1.910 1.00 0.00 C ATOM 371 CG LYS A 29 2.640 -15.482 2.962 1.00 0.00 C ATOM 372 CD LYS A 29 3.308 -14.766 4.143 1.00 0.00 C ATOM 373 CE LYS A 29 3.060 -15.529 5.443 1.00 0.00 C ATOM 374 NZ LYS A 29 3.579 -14.804 6.617 1.00 0.00 N ATOM 0 H LYS A 29 2.207 -13.145 -0.099 1.00 0.00 H new ATOM 0 HA LYS A 29 2.612 -15.905 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.024 -13.724 1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.350 -13.906 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.769 -16.039 3.306 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.328 -16.205 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.380 -14.680 3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.917 -13.752 4.229 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.990 -15.698 5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.533 -16.509 5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.390 -15.356 7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.604 -14.664 6.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.109 -13.879 6.689 1.00 0.00 H new ATOM 388 N ALA A 30 -0.529 -14.849 0.533 1.00 0.00 N ATOM 389 CA ALA A 30 -1.918 -15.258 0.430 1.00 0.00 C ATOM 390 C ALA A 30 -2.164 -16.160 -0.778 1.00 0.00 C ATOM 391 O ALA A 30 -2.905 -17.129 -0.642 1.00 0.00 O ATOM 392 CB ALA A 30 -2.874 -14.063 0.355 1.00 0.00 C ATOM 0 H ALA A 30 -0.413 -13.840 0.630 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.122 -15.818 1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.900 -14.422 0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.768 -13.455 1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.635 -13.460 -0.521 1.00 0.00 H new ATOM 398 N ALA A 31 -1.566 -15.860 -1.933 1.00 0.00 N ATOM 399 CA ALA A 31 -1.673 -16.652 -3.147 1.00 0.00 C ATOM 400 C ALA A 31 -1.078 -18.042 -2.937 1.00 0.00 C ATOM 401 O ALA A 31 -1.741 -19.040 -3.208 1.00 0.00 O ATOM 402 CB ALA A 31 -0.990 -15.915 -4.304 1.00 0.00 C ATOM 0 H ALA A 31 -0.978 -15.034 -2.046 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.725 -16.785 -3.399 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.071 -16.511 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.474 -14.951 -4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.062 -15.759 -4.065 1.00 0.00 H new ATOM 408 N ALA A 32 0.149 -18.123 -2.419 1.00 0.00 N ATOM 409 CA ALA A 32 0.813 -19.377 -2.113 1.00 0.00 C ATOM 410 C ALA A 32 -0.003 -20.217 -1.127 1.00 0.00 C ATOM 411 O ALA A 32 -0.179 -21.423 -1.316 1.00 0.00 O ATOM 412 CB ALA A 32 2.200 -19.083 -1.544 1.00 0.00 C ATOM 0 H ALA A 32 0.713 -17.302 -2.199 1.00 0.00 H new ATOM 0 HA ALA A 32 0.907 -19.956 -3.032 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.704 -20.021 -1.312 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.785 -18.529 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.102 -18.489 -0.635 1.00 0.00 H new ATOM 418 N GLU A 33 -0.505 -19.570 -0.080 1.00 0.00 N ATOM 419 CA GLU A 33 -1.371 -20.132 0.931 1.00 0.00 C ATOM 420 C GLU A 33 -2.678 -20.611 0.298 1.00 0.00 C ATOM 421 O GLU A 33 -3.156 -21.690 0.631 1.00 0.00 O ATOM 422 CB GLU A 33 -1.622 -19.034 1.974 1.00 0.00 C ATOM 423 CG GLU A 33 -0.412 -18.761 2.877 1.00 0.00 C ATOM 424 CD GLU A 33 -0.063 -19.923 3.802 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.986 -20.580 4.333 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.146 -20.127 4.067 1.00 0.00 O ATOM 0 H GLU A 33 -0.302 -18.585 0.088 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.912 -20.999 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.898 -18.113 1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.471 -19.320 2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.452 -18.533 2.253 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.612 -17.875 3.480 1.00 0.00 H new ATOM 433 N ALA A 34 -3.257 -19.857 -0.639 1.00 0.00 N ATOM 434 CA ALA A 34 -4.471 -20.241 -1.341 1.00 0.00 C ATOM 435 C ALA A 34 -4.210 -21.473 -2.203 1.00 0.00 C ATOM 436 O ALA A 34 -5.041 -22.377 -2.225 1.00 0.00 O ATOM 437 CB ALA A 34 -5.003 -19.081 -2.186 1.00 0.00 C ATOM 0 H ALA A 34 -2.887 -18.952 -0.931 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.235 -20.490 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.911 -19.393 -2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.226 -18.232 -1.540 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.251 -18.791 -2.920 1.00 0.00 H new ATOM 443 N VAL A 35 -3.075 -21.541 -2.895 1.00 0.00 N ATOM 444 CA VAL A 35 -2.677 -22.692 -3.693 1.00 0.00 C ATOM 445 C VAL A 35 -2.606 -23.937 -2.800 1.00 0.00 C ATOM 446 O VAL A 35 -3.348 -24.898 -3.030 1.00 0.00 O ATOM 447 CB VAL A 35 -1.371 -22.348 -4.454 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.591 -23.560 -4.985 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.693 -21.426 -5.642 1.00 0.00 C ATOM 0 H VAL A 35 -2.395 -20.781 -2.915 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.414 -22.932 -4.459 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.731 -21.864 -3.716 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.306 -23.218 -5.502 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.307 -24.203 -4.152 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.218 -24.121 -5.679 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.773 -21.185 -6.176 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.383 -21.931 -6.318 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.151 -20.507 -5.276 1.00 0.00 H new ATOM 459 N ALA A 36 -1.760 -23.902 -1.768 1.00 0.00 N ATOM 460 CA ALA A 36 -1.468 -25.042 -0.903 1.00 0.00 C ATOM 461 C ALA A 36 -2.570 -25.408 0.097 1.00 0.00 C ATOM 462 O ALA A 36 -2.756 -26.586 0.390 1.00 0.00 O ATOM 463 CB ALA A 36 -0.171 -24.748 -0.139 1.00 0.00 C ATOM 0 H ALA A 36 -1.248 -23.059 -1.506 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.381 -25.906 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 36 0.065 -25.588 0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.643 -24.599 -0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.298 -23.847 0.461 1.00 0.00 H new ATOM 469 N ARG A 37 -3.285 -24.427 0.655 1.00 0.00 N ATOM 470 CA ARG A 37 -4.274 -24.622 1.723 1.00 0.00 C ATOM 471 C ARG A 37 -5.589 -23.872 1.482 1.00 0.00 C ATOM 472 O ARG A 37 -6.540 -24.063 2.244 1.00 0.00 O ATOM 473 CB ARG A 37 -3.656 -24.169 3.064 1.00 0.00 C ATOM 474 CG ARG A 37 -2.418 -24.951 3.542 1.00 0.00 C ATOM 475 CD ARG A 37 -2.678 -26.441 3.809 1.00 0.00 C ATOM 476 NE ARG A 37 -3.736 -26.654 4.814 1.00 0.00 N ATOM 477 CZ ARG A 37 -3.817 -27.635 5.718 1.00 0.00 C ATOM 478 NH1 ARG A 37 -2.821 -28.492 5.909 1.00 0.00 N ATOM 479 NH2 ARG A 37 -4.930 -27.748 6.428 1.00 0.00 N ATOM 0 H ARG A 37 -3.191 -23.452 0.371 1.00 0.00 H new ATOM 0 HA ARG A 37 -4.524 -25.683 1.742 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.384 -23.117 2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.423 -24.238 3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.633 -24.860 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.042 -24.490 4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.961 -26.931 2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.756 -26.913 4.150 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.495 -25.973 4.820 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.966 -28.411 5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.911 -29.231 6.606 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.699 -27.095 6.278 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.018 -28.488 7.124 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.704 -23.050 0.451 1.00 0.00 N TER 496 NH2 A 38