USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.051 (180deg=-0.685) USER MOD Single : A 7 MET CE :methyl -178:sc= 0 (180deg=-0.00545) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -85:sc= 0.183 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.656 K(o=-0.66,f=-3.1!) USER MOD Single : A 24 SER OG : rot -47:sc= 0.58 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.133 0.335 0.321 1.00 55.30 N ATOM 2 CA GLY A 1 1.925 0.323 -0.895 1.00 2.24 C ATOM 3 C GLY A 1 1.229 1.018 -2.048 1.00 33.22 C ATOM 4 O GLY A 1 0.004 1.144 -2.057 1.00 60.30 O ATOM 0 H1 GLY A 1 1.166 -0.604 0.766 1.00 55.30 H new ATOM 0 H2 GLY A 1 1.517 1.043 0.979 1.00 55.30 H new ATOM 0 H3 GLY A 1 0.148 0.575 0.091 1.00 55.30 H new ATOM 0 HA2 GLY A 1 2.882 0.809 -0.706 1.00 2.24 H new ATOM 0 HA3 GLY A 1 2.141 -0.708 -1.174 1.00 2.24 H new ATOM 8 N ARG A 2 2.010 1.471 -3.022 1.00 42.43 N ATOM 9 CA ARG A 2 1.461 2.160 -4.184 1.00 61.23 C ATOM 10 C ARG A 2 0.437 1.285 -4.901 1.00 33.22 C ATOM 11 O ARG A 2 -0.429 1.785 -5.618 1.00 21.13 O ATOM 12 CB ARG A 2 2.582 2.547 -5.151 1.00 13.31 C ATOM 13 CG ARG A 2 3.318 1.355 -5.740 1.00 33.15 C ATOM 14 CD ARG A 2 4.683 1.170 -5.096 1.00 43.24 C ATOM 15 NE ARG A 2 5.524 2.355 -5.246 1.00 53.14 N ATOM 16 CZ ARG A 2 6.839 2.351 -5.061 1.00 0.41 C ATOM 17 NH1 ARG A 2 7.461 1.231 -4.721 1.00 33.14 N ATOM 18 NH2 ARG A 2 7.535 3.470 -5.216 1.00 43.23 N ATOM 0 H ARG A 2 3.025 1.374 -3.030 1.00 42.43 H new ATOM 0 HA ARG A 2 0.962 3.064 -3.836 1.00 61.23 H new ATOM 0 HB2 ARG A 2 2.161 3.140 -5.963 1.00 13.31 H new ATOM 0 HB3 ARG A 2 3.297 3.183 -4.629 1.00 13.31 H new ATOM 0 HG2 ARG A 2 2.723 0.453 -5.599 1.00 33.15 H new ATOM 0 HG3 ARG A 2 3.437 1.494 -6.814 1.00 33.15 H new ATOM 0 HD2 ARG A 2 4.557 0.947 -4.037 1.00 43.24 H new ATOM 0 HD3 ARG A 2 5.183 0.312 -5.545 1.00 43.24 H new ATOM 0 HE ARG A 2 5.077 3.234 -5.507 1.00 53.14 H new ATOM 0 HH11 ARG A 2 6.929 0.369 -4.601 1.00 33.14 H new ATOM 0 HH12 ARG A 2 8.471 1.231 -4.580 1.00 33.14 H new ATOM 0 HH21 ARG A 2 7.060 4.334 -5.477 1.00 43.23 H new ATOM 0 HH22 ARG A 2 8.545 3.466 -5.074 1.00 43.23 H new ATOM 32 N GLY A 3 0.543 -0.026 -4.701 1.00 54.35 N ATOM 33 CA GLY A 3 -0.380 -0.949 -5.336 1.00 21.35 C ATOM 34 C GLY A 3 -1.343 -1.577 -4.347 1.00 50.44 C ATOM 35 O GLY A 3 -2.475 -1.908 -4.699 1.00 14.20 O ATOM 0 H GLY A 3 1.251 -0.464 -4.111 1.00 54.35 H new ATOM 0 HA2 GLY A 3 -0.945 -0.422 -6.104 1.00 21.35 H new ATOM 0 HA3 GLY A 3 0.184 -1.735 -5.838 1.00 21.35 H new ATOM 39 N ARG A 4 -0.893 -1.742 -3.108 1.00 64.00 N ATOM 40 CA ARG A 4 -1.722 -2.337 -2.067 1.00 2.22 C ATOM 41 C ARG A 4 -2.834 -1.381 -1.646 1.00 34.22 C ATOM 42 O ARG A 4 -3.952 -1.806 -1.353 1.00 4.41 O ATOM 43 CB ARG A 4 -0.867 -2.707 -0.853 1.00 43.15 C ATOM 44 CG ARG A 4 0.276 -3.654 -1.180 1.00 64.01 C ATOM 45 CD ARG A 4 0.602 -4.560 -0.003 1.00 65.33 C ATOM 46 NE ARG A 4 1.145 -5.845 -0.436 1.00 62.30 N ATOM 47 CZ ARG A 4 2.355 -5.991 -0.965 1.00 71.51 C ATOM 48 NH1 ARG A 4 3.144 -4.938 -1.125 1.00 54.15 N ATOM 49 NH2 ARG A 4 2.778 -7.194 -1.334 1.00 51.34 N ATOM 0 H ARG A 4 0.041 -1.472 -2.800 1.00 64.00 H new ATOM 0 HA ARG A 4 -2.176 -3.241 -2.472 1.00 2.22 H new ATOM 0 HB2 ARG A 4 -0.459 -1.796 -0.415 1.00 43.15 H new ATOM 0 HB3 ARG A 4 -1.504 -3.167 -0.097 1.00 43.15 H new ATOM 0 HG2 ARG A 4 0.011 -4.261 -2.046 1.00 64.01 H new ATOM 0 HG3 ARG A 4 1.160 -3.078 -1.453 1.00 64.01 H new ATOM 0 HD2 ARG A 4 1.321 -4.063 0.648 1.00 65.33 H new ATOM 0 HD3 ARG A 4 -0.300 -4.727 0.586 1.00 65.33 H new ATOM 0 HE ARG A 4 0.563 -6.676 -0.326 1.00 62.30 H new ATOM 0 HH11 ARG A 4 2.823 -4.012 -0.842 1.00 54.15 H new ATOM 0 HH12 ARG A 4 4.072 -5.053 -1.531 1.00 54.15 H new ATOM 0 HH21 ARG A 4 2.174 -8.007 -1.211 1.00 51.34 H new ATOM 0 HH22 ARG A 4 3.707 -7.306 -1.740 1.00 51.34 H new ATOM 63 N GLU A 5 -2.520 -0.090 -1.618 1.00 4.11 N ATOM 64 CA GLU A 5 -3.493 0.925 -1.231 1.00 61.23 C ATOM 65 C GLU A 5 -4.281 1.413 -2.444 1.00 24.13 C ATOM 66 O GLU A 5 -5.227 2.189 -2.312 1.00 10.24 O ATOM 67 CB GLU A 5 -2.791 2.105 -0.556 1.00 53.22 C ATOM 68 CG GLU A 5 -3.723 2.976 0.270 1.00 74.42 C ATOM 69 CD GLU A 5 -2.976 3.923 1.188 1.00 21.11 C ATOM 70 OE1 GLU A 5 -2.114 3.447 1.957 1.00 72.45 O ATOM 71 OE2 GLU A 5 -3.252 5.140 1.139 1.00 74.51 O ATOM 0 H GLU A 5 -1.600 0.278 -1.859 1.00 4.11 H new ATOM 0 HA GLU A 5 -4.190 0.474 -0.524 1.00 61.23 H new ATOM 0 HB2 GLU A 5 -1.997 1.725 0.087 1.00 53.22 H new ATOM 0 HB3 GLU A 5 -2.315 2.719 -1.320 1.00 53.22 H new ATOM 0 HG2 GLU A 5 -4.362 3.553 -0.398 1.00 74.42 H new ATOM 0 HG3 GLU A 5 -4.377 2.339 0.866 1.00 74.42 H new ATOM 78 N PHE A 6 -3.882 0.953 -3.625 1.00 74.31 N ATOM 79 CA PHE A 6 -4.549 1.343 -4.862 1.00 32.12 C ATOM 80 C PHE A 6 -5.616 0.323 -5.250 1.00 0.23 C ATOM 81 O PHE A 6 -6.700 0.686 -5.706 1.00 3.11 O ATOM 82 CB PHE A 6 -3.529 1.486 -5.993 1.00 61.21 C ATOM 83 CG PHE A 6 -4.148 1.825 -7.319 1.00 45.10 C ATOM 84 CD1 PHE A 6 -4.575 0.824 -8.176 1.00 31.54 C ATOM 85 CD2 PHE A 6 -4.301 3.146 -7.709 1.00 61.21 C ATOM 86 CE1 PHE A 6 -5.145 1.132 -9.396 1.00 52.33 C ATOM 87 CE2 PHE A 6 -4.871 3.461 -8.928 1.00 64.43 C ATOM 88 CZ PHE A 6 -5.292 2.453 -9.773 1.00 71.35 C ATOM 0 H PHE A 6 -3.100 0.310 -3.752 1.00 74.31 H new ATOM 0 HA PHE A 6 -5.034 2.305 -4.696 1.00 32.12 H new ATOM 0 HB2 PHE A 6 -2.810 2.261 -5.728 1.00 61.21 H new ATOM 0 HB3 PHE A 6 -2.972 0.554 -6.089 1.00 61.21 H new ATOM 0 HD1 PHE A 6 -4.461 -0.210 -7.887 1.00 31.54 H new ATOM 0 HD2 PHE A 6 -3.971 3.938 -7.053 1.00 61.21 H new ATOM 0 HE1 PHE A 6 -5.475 0.342 -10.054 1.00 52.33 H new ATOM 0 HE2 PHE A 6 -4.987 4.494 -9.220 1.00 64.43 H new ATOM 0 HZ PHE A 6 -5.735 2.697 -10.727 1.00 71.35 H new ATOM 98 N MET A 7 -5.300 -0.954 -5.065 1.00 64.43 N ATOM 99 CA MET A 7 -6.231 -2.027 -5.395 1.00 62.21 C ATOM 100 C MET A 7 -7.545 -1.858 -4.639 1.00 41.14 C ATOM 101 O MET A 7 -8.625 -1.968 -5.220 1.00 45.55 O ATOM 102 CB MET A 7 -5.612 -3.387 -5.067 1.00 61.43 C ATOM 103 CG MET A 7 -5.108 -3.497 -3.637 1.00 74.13 C ATOM 104 SD MET A 7 -4.150 -4.998 -3.352 1.00 11.54 S ATOM 105 CE MET A 7 -5.452 -6.226 -3.298 1.00 74.05 C ATOM 0 H MET A 7 -4.407 -1.271 -4.688 1.00 64.43 H new ATOM 0 HA MET A 7 -6.438 -1.979 -6.464 1.00 62.21 H new ATOM 0 HB2 MET A 7 -6.353 -4.166 -5.243 1.00 61.43 H new ATOM 0 HB3 MET A 7 -4.784 -3.574 -5.751 1.00 61.43 H new ATOM 0 HG2 MET A 7 -4.492 -2.628 -3.405 1.00 74.13 H new ATOM 0 HG3 MET A 7 -5.957 -3.477 -2.954 1.00 74.13 H new ATOM 0 HE1 MET A 7 -5.020 -7.205 -3.092 1.00 74.05 H new ATOM 0 HE2 MET A 7 -6.161 -5.970 -2.511 1.00 74.05 H new ATOM 0 HE3 MET A 7 -5.968 -6.251 -4.258 1.00 74.05 H new ATOM 115 N SER A 8 -7.446 -1.591 -3.341 1.00 43.31 N ATOM 116 CA SER A 8 -8.627 -1.411 -2.505 1.00 41.53 C ATOM 117 C SER A 8 -9.370 -0.133 -2.884 1.00 35.23 C ATOM 118 O SER A 8 -10.579 -0.150 -3.112 1.00 72.31 O ATOM 119 CB SER A 8 -8.231 -1.365 -1.028 1.00 45.23 C ATOM 120 OG SER A 8 -9.374 -1.282 -0.196 1.00 11.43 O ATOM 0 H SER A 8 -6.560 -1.494 -2.845 1.00 43.31 H new ATOM 0 HA SER A 8 -9.291 -2.260 -2.669 1.00 41.53 H new ATOM 0 HB2 SER A 8 -7.657 -2.256 -0.774 1.00 45.23 H new ATOM 0 HB3 SER A 8 -7.584 -0.507 -0.848 1.00 45.23 H new ATOM 0 HG SER A 8 -9.094 -1.256 0.743 1.00 11.43 H new ATOM 126 N ASN A 9 -8.638 0.974 -2.948 1.00 24.33 N ATOM 127 CA ASN A 9 -9.227 2.261 -3.298 1.00 4.22 C ATOM 128 C ASN A 9 -9.907 2.195 -4.662 1.00 11.23 C ATOM 129 O ASN A 9 -10.953 2.809 -4.876 1.00 51.33 O ATOM 130 CB ASN A 9 -8.154 3.352 -3.303 1.00 23.12 C ATOM 131 CG ASN A 9 -8.716 4.715 -3.657 1.00 74.21 C ATOM 132 OD1 ASN A 9 -9.669 5.186 -3.036 1.00 75.32 O ATOM 133 ND2 ASN A 9 -8.127 5.355 -4.660 1.00 54.42 N ATOM 0 H ASN A 9 -7.636 1.006 -2.762 1.00 24.33 H new ATOM 0 HA ASN A 9 -9.980 2.504 -2.548 1.00 4.22 H new ATOM 0 HB2 ASN A 9 -7.684 3.400 -2.321 1.00 23.12 H new ATOM 0 HB3 ASN A 9 -7.374 3.087 -4.017 1.00 23.12 H new ATOM 0 HD21 ASN A 9 -8.462 6.276 -4.944 1.00 54.42 H new ATOM 0 HD22 ASN A 9 -7.340 4.926 -5.146 1.00 54.42 H new ATOM 140 N LEU A 10 -9.307 1.446 -5.580 1.00 51.33 N ATOM 141 CA LEU A 10 -9.855 1.299 -6.924 1.00 70.32 C ATOM 142 C LEU A 10 -11.336 0.938 -6.872 1.00 13.41 C ATOM 143 O LEU A 10 -12.189 1.701 -7.327 1.00 3.51 O ATOM 144 CB LEU A 10 -9.084 0.226 -7.695 1.00 74.25 C ATOM 145 CG LEU A 10 -9.356 0.155 -9.199 1.00 24.44 C ATOM 146 CD1 LEU A 10 -8.403 1.066 -9.957 1.00 21.23 C ATOM 147 CD2 LEU A 10 -9.234 -1.279 -9.695 1.00 51.22 C ATOM 0 H LEU A 10 -8.441 0.931 -5.419 1.00 51.33 H new ATOM 0 HA LEU A 10 -9.751 2.254 -7.439 1.00 70.32 H new ATOM 0 HB2 LEU A 10 -8.018 0.396 -7.546 1.00 74.25 H new ATOM 0 HB3 LEU A 10 -9.316 -0.745 -7.258 1.00 74.25 H new ATOM 0 HG LEU A 10 -10.375 0.497 -9.382 1.00 24.44 H new ATOM 0 HD11 LEU A 10 -8.611 1.002 -11.025 1.00 21.23 H new ATOM 0 HD12 LEU A 10 -8.538 2.094 -9.621 1.00 21.23 H new ATOM 0 HD13 LEU A 10 -7.375 0.755 -9.769 1.00 21.23 H new ATOM 0 HD21 LEU A 10 -9.431 -1.311 -10.767 1.00 51.22 H new ATOM 0 HD22 LEU A 10 -8.227 -1.647 -9.500 1.00 51.22 H new ATOM 0 HD23 LEU A 10 -9.957 -1.907 -9.174 1.00 51.22 H new ATOM 159 N LYS A 11 -11.637 -0.229 -6.312 1.00 5.50 N ATOM 160 CA LYS A 11 -13.015 -0.690 -6.196 1.00 2.11 C ATOM 161 C LYS A 11 -13.867 0.326 -5.442 1.00 50.12 C ATOM 162 O LYS A 11 -15.052 0.491 -5.731 1.00 45.55 O ATOM 163 CB LYS A 11 -13.063 -2.042 -5.481 1.00 71.20 C ATOM 164 CG LYS A 11 -14.436 -2.691 -5.499 1.00 13.11 C ATOM 165 CD LYS A 11 -14.896 -3.061 -4.099 1.00 33.41 C ATOM 166 CE LYS A 11 -16.285 -3.681 -4.114 1.00 54.13 C ATOM 167 NZ LYS A 11 -16.308 -5.010 -3.442 1.00 44.34 N ATOM 0 H LYS A 11 -10.944 -0.873 -5.931 1.00 5.50 H new ATOM 0 HA LYS A 11 -13.420 -0.803 -7.202 1.00 2.11 H new ATOM 0 HB2 LYS A 11 -12.345 -2.716 -5.948 1.00 71.20 H new ATOM 0 HB3 LYS A 11 -12.747 -1.908 -4.446 1.00 71.20 H new ATOM 0 HG2 LYS A 11 -15.156 -2.009 -5.951 1.00 13.11 H new ATOM 0 HG3 LYS A 11 -14.409 -3.585 -6.122 1.00 13.11 H new ATOM 0 HD2 LYS A 11 -14.188 -3.762 -3.656 1.00 33.41 H new ATOM 0 HD3 LYS A 11 -14.900 -2.171 -3.469 1.00 33.41 H new ATOM 0 HE2 LYS A 11 -16.987 -3.011 -3.617 1.00 54.13 H new ATOM 0 HE3 LYS A 11 -16.623 -3.790 -5.145 1.00 54.13 H new ATOM 0 HZ1 LYS A 11 -17.272 -5.398 -3.474 1.00 44.34 H new ATOM 0 HZ2 LYS A 11 -15.658 -5.658 -3.931 1.00 44.34 H new ATOM 0 HZ3 LYS A 11 -16.010 -4.903 -2.451 1.00 44.34 H new ATOM 181 N GLU A 12 -13.255 1.004 -4.476 1.00 55.42 N ATOM 182 CA GLU A 12 -13.960 2.005 -3.682 1.00 64.45 C ATOM 183 C GLU A 12 -14.384 3.187 -4.549 1.00 73.42 C ATOM 184 O GLU A 12 -15.394 3.837 -4.280 1.00 54.35 O ATOM 185 CB GLU A 12 -13.074 2.492 -2.534 1.00 40.40 C ATOM 186 CG GLU A 12 -12.845 1.447 -1.456 1.00 25.32 C ATOM 187 CD GLU A 12 -11.955 1.949 -0.335 1.00 40.44 C ATOM 188 OE1 GLU A 12 -11.531 3.123 -0.396 1.00 73.22 O ATOM 189 OE2 GLU A 12 -11.682 1.170 0.601 1.00 13.35 O ATOM 0 H GLU A 12 -12.274 0.879 -4.224 1.00 55.42 H new ATOM 0 HA GLU A 12 -14.855 1.540 -3.269 1.00 64.45 H new ATOM 0 HB2 GLU A 12 -12.110 2.803 -2.937 1.00 40.40 H new ATOM 0 HB3 GLU A 12 -13.530 3.373 -2.083 1.00 40.40 H new ATOM 0 HG2 GLU A 12 -13.806 1.141 -1.042 1.00 25.32 H new ATOM 0 HG3 GLU A 12 -12.394 0.561 -1.904 1.00 25.32 H new ATOM 196 N LYS A 13 -13.605 3.459 -5.590 1.00 53.15 N ATOM 197 CA LYS A 13 -13.899 4.562 -6.498 1.00 61.55 C ATOM 198 C LYS A 13 -14.788 4.098 -7.648 1.00 32.33 C ATOM 199 O LYS A 13 -15.695 4.814 -8.072 1.00 55.54 O ATOM 200 CB LYS A 13 -12.601 5.154 -7.051 1.00 65.32 C ATOM 201 CG LYS A 13 -12.615 6.670 -7.144 1.00 25.30 C ATOM 202 CD LYS A 13 -11.244 7.259 -6.853 1.00 75.11 C ATOM 203 CE LYS A 13 -10.669 7.961 -8.074 1.00 30.24 C ATOM 204 NZ LYS A 13 -9.820 7.049 -8.889 1.00 21.20 N ATOM 0 H LYS A 13 -12.765 2.931 -5.826 1.00 53.15 H new ATOM 0 HA LYS A 13 -14.432 5.330 -5.937 1.00 61.55 H new ATOM 0 HB2 LYS A 13 -11.771 4.845 -6.416 1.00 65.32 H new ATOM 0 HB3 LYS A 13 -12.416 4.739 -8.042 1.00 65.32 H new ATOM 0 HG2 LYS A 13 -12.937 6.971 -8.141 1.00 25.30 H new ATOM 0 HG3 LYS A 13 -13.342 7.072 -6.438 1.00 25.30 H new ATOM 0 HD2 LYS A 13 -11.318 7.966 -6.027 1.00 75.11 H new ATOM 0 HD3 LYS A 13 -10.566 6.467 -6.535 1.00 75.11 H new ATOM 0 HE2 LYS A 13 -11.483 8.346 -8.689 1.00 30.24 H new ATOM 0 HE3 LYS A 13 -10.078 8.819 -7.755 1.00 30.24 H new ATOM 0 HZ1 LYS A 13 -9.447 7.565 -9.712 1.00 21.20 H new ATOM 0 HZ2 LYS A 13 -9.029 6.702 -8.310 1.00 21.20 H new ATOM 0 HZ3 LYS A 13 -10.390 6.243 -9.215 1.00 21.20 H new ATOM 218 N LEU A 14 -14.524 2.895 -8.146 1.00 44.22 N ATOM 219 CA LEU A 14 -15.301 2.335 -9.246 1.00 33.31 C ATOM 220 C LEU A 14 -16.792 2.353 -8.923 1.00 40.24 C ATOM 221 O LEU A 14 -17.629 2.491 -9.816 1.00 24.22 O ATOM 222 CB LEU A 14 -14.849 0.903 -9.539 1.00 1.13 C ATOM 223 CG LEU A 14 -13.411 0.741 -10.032 1.00 42.35 C ATOM 224 CD1 LEU A 14 -12.898 -0.658 -9.732 1.00 64.40 C ATOM 225 CD2 LEU A 14 -13.322 1.035 -11.523 1.00 15.21 C ATOM 0 H LEU A 14 -13.778 2.289 -7.805 1.00 44.22 H new ATOM 0 HA LEU A 14 -15.131 2.951 -10.129 1.00 33.31 H new ATOM 0 HB2 LEU A 14 -14.969 0.312 -8.631 1.00 1.13 H new ATOM 0 HB3 LEU A 14 -15.518 0.478 -10.287 1.00 1.13 H new ATOM 0 HG LEU A 14 -12.783 1.457 -9.502 1.00 42.35 H new ATOM 0 HD11 LEU A 14 -11.873 -0.754 -10.090 1.00 64.40 H new ATOM 0 HD12 LEU A 14 -12.924 -0.832 -8.656 1.00 64.40 H new ATOM 0 HD13 LEU A 14 -13.528 -1.392 -10.234 1.00 64.40 H new ATOM 0 HD21 LEU A 14 -12.291 0.915 -11.857 1.00 15.21 H new ATOM 0 HD22 LEU A 14 -13.963 0.343 -12.069 1.00 15.21 H new ATOM 0 HD23 LEU A 14 -13.648 2.058 -11.712 1.00 15.21 H new ATOM 237 N SER A 15 -17.117 2.216 -7.642 1.00 22.12 N ATOM 238 CA SER A 15 -18.507 2.215 -7.201 1.00 41.34 C ATOM 239 C SER A 15 -19.157 3.572 -7.453 1.00 51.31 C ATOM 240 O SER A 15 -20.377 3.676 -7.570 1.00 53.44 O ATOM 241 CB SER A 15 -18.593 1.864 -5.715 1.00 22.31 C ATOM 242 OG SER A 15 -18.341 3.000 -4.907 1.00 12.23 O ATOM 0 H SER A 15 -16.436 2.104 -6.891 1.00 22.12 H new ATOM 0 HA SER A 15 -19.044 1.461 -7.776 1.00 41.34 H new ATOM 0 HB2 SER A 15 -19.582 1.465 -5.489 1.00 22.31 H new ATOM 0 HB3 SER A 15 -17.872 1.080 -5.481 1.00 22.31 H new ATOM 0 HG SER A 15 -17.375 3.104 -4.781 1.00 12.23 H new ATOM 248 N GLY A 16 -18.331 4.611 -7.535 1.00 13.32 N ATOM 249 CA GLY A 16 -18.843 5.949 -7.772 1.00 22.53 C ATOM 250 C GLY A 16 -18.582 6.427 -9.186 1.00 72.23 C ATOM 251 O GLY A 16 -19.386 7.163 -9.759 1.00 20.13 O ATOM 0 H GLY A 16 -17.317 4.550 -7.442 1.00 13.32 H new ATOM 0 HA2 GLY A 16 -19.916 5.964 -7.579 1.00 22.53 H new ATOM 0 HA3 GLY A 16 -18.383 6.641 -7.067 1.00 22.53 H new ATOM 255 N VAL A 17 -17.454 6.009 -9.752 1.00 51.22 N ATOM 256 CA VAL A 17 -17.089 6.400 -11.109 1.00 0.05 C ATOM 257 C VAL A 17 -18.191 6.042 -12.099 1.00 52.21 C ATOM 258 O VAL A 17 -18.368 6.712 -13.117 1.00 71.21 O ATOM 259 CB VAL A 17 -15.777 5.727 -11.552 1.00 64.15 C ATOM 260 CG1 VAL A 17 -16.048 4.330 -12.089 1.00 22.41 C ATOM 261 CG2 VAL A 17 -15.067 6.579 -12.594 1.00 75.45 C ATOM 0 H VAL A 17 -16.777 5.400 -9.292 1.00 51.22 H new ATOM 0 HA VAL A 17 -16.950 7.481 -11.101 1.00 0.05 H new ATOM 0 HB VAL A 17 -15.124 5.636 -10.684 1.00 64.15 H new ATOM 0 HG11 VAL A 17 -15.109 3.870 -12.397 1.00 22.41 H new ATOM 0 HG12 VAL A 17 -16.510 3.724 -11.310 1.00 22.41 H new ATOM 0 HG13 VAL A 17 -16.719 4.393 -12.945 1.00 22.41 H new ATOM 0 HG21 VAL A 17 -14.142 6.088 -12.896 1.00 75.45 H new ATOM 0 HG22 VAL A 17 -15.712 6.703 -13.464 1.00 75.45 H new ATOM 0 HG23 VAL A 17 -14.838 7.557 -12.170 1.00 75.45 H new ATOM 271 N LYS A 18 -18.932 4.982 -11.794 1.00 65.23 N ATOM 272 CA LYS A 18 -20.019 4.534 -12.656 1.00 52.21 C ATOM 273 C LYS A 18 -21.140 5.567 -12.698 1.00 54.52 C ATOM 274 O LYS A 18 -21.986 5.542 -13.591 1.00 73.25 O ATOM 275 CB LYS A 18 -20.566 3.192 -12.166 1.00 34.23 C ATOM 276 CG LYS A 18 -21.813 2.737 -12.905 1.00 30.35 C ATOM 277 CD LYS A 18 -22.317 1.403 -12.379 1.00 13.23 C ATOM 278 CE LYS A 18 -21.780 0.241 -13.199 1.00 44.14 C ATOM 279 NZ LYS A 18 -21.800 -1.036 -12.433 1.00 54.41 N ATOM 0 H LYS A 18 -18.799 4.417 -10.955 1.00 65.23 H new ATOM 0 HA LYS A 18 -19.623 4.411 -13.664 1.00 52.21 H new ATOM 0 HB2 LYS A 18 -19.792 2.432 -12.275 1.00 34.23 H new ATOM 0 HB3 LYS A 18 -20.791 3.268 -11.102 1.00 34.23 H new ATOM 0 HG2 LYS A 18 -22.595 3.489 -12.800 1.00 30.35 H new ATOM 0 HG3 LYS A 18 -21.595 2.651 -13.970 1.00 30.35 H new ATOM 0 HD2 LYS A 18 -22.016 1.284 -11.338 1.00 13.23 H new ATOM 0 HD3 LYS A 18 -23.407 1.391 -12.400 1.00 13.23 H new ATOM 0 HE2 LYS A 18 -22.376 0.130 -14.105 1.00 44.14 H new ATOM 0 HE3 LYS A 18 -20.760 0.460 -13.513 1.00 44.14 H new ATOM 0 HZ1 LYS A 18 -21.426 -1.803 -13.027 1.00 54.41 H new ATOM 0 HZ2 LYS A 18 -21.211 -0.939 -11.581 1.00 54.41 H new ATOM 0 HZ3 LYS A 18 -22.777 -1.259 -12.155 1.00 54.41 H new ATOM 293 N GLU A 19 -21.139 6.476 -11.727 1.00 60.35 N ATOM 294 CA GLU A 19 -22.157 7.518 -11.656 1.00 24.33 C ATOM 295 C GLU A 19 -22.103 8.416 -12.888 1.00 2.52 C ATOM 296 O GLU A 19 -23.122 8.674 -13.528 1.00 74.20 O ATOM 297 CB GLU A 19 -21.970 8.357 -10.390 1.00 53.10 C ATOM 298 CG GLU A 19 -22.887 9.567 -10.322 1.00 21.03 C ATOM 299 CD GLU A 19 -23.762 9.567 -9.083 1.00 44.11 C ATOM 300 OE1 GLU A 19 -23.253 9.921 -7.998 1.00 70.55 O ATOM 301 OE2 GLU A 19 -24.954 9.214 -9.198 1.00 23.22 O ATOM 0 H GLU A 19 -20.446 6.512 -10.980 1.00 60.35 H new ATOM 0 HA GLU A 19 -23.134 7.036 -11.623 1.00 24.33 H new ATOM 0 HB2 GLU A 19 -22.147 7.728 -9.518 1.00 53.10 H new ATOM 0 HB3 GLU A 19 -20.934 8.693 -10.336 1.00 53.10 H new ATOM 0 HG2 GLU A 19 -22.285 10.476 -10.337 1.00 21.03 H new ATOM 0 HG3 GLU A 19 -23.520 9.589 -11.209 1.00 21.03 H new ATOM 308 N LYS A 20 -20.906 8.892 -13.214 1.00 2.10 N ATOM 309 CA LYS A 20 -20.716 9.762 -14.369 1.00 32.31 C ATOM 310 C LYS A 20 -20.280 8.958 -15.590 1.00 34.34 C ATOM 311 O LYS A 20 -20.600 9.312 -16.724 1.00 35.31 O ATOM 312 CB LYS A 20 -19.675 10.839 -14.056 1.00 53.24 C ATOM 313 CG LYS A 20 -19.976 11.628 -12.794 1.00 32.44 C ATOM 314 CD LYS A 20 -20.328 13.072 -13.108 1.00 44.05 C ATOM 315 CE LYS A 20 -21.599 13.168 -13.938 1.00 43.33 C ATOM 316 NZ LYS A 20 -22.068 14.575 -14.073 1.00 11.13 N ATOM 0 H LYS A 20 -20.052 8.690 -12.694 1.00 2.10 H new ATOM 0 HA LYS A 20 -21.669 10.241 -14.593 1.00 32.31 H new ATOM 0 HB2 LYS A 20 -18.697 10.369 -13.956 1.00 53.24 H new ATOM 0 HB3 LYS A 20 -19.612 11.528 -14.899 1.00 53.24 H new ATOM 0 HG2 LYS A 20 -20.802 11.159 -12.260 1.00 32.44 H new ATOM 0 HG3 LYS A 20 -19.111 11.600 -12.131 1.00 32.44 H new ATOM 0 HD2 LYS A 20 -20.456 13.627 -12.179 1.00 44.05 H new ATOM 0 HD3 LYS A 20 -19.504 13.540 -13.647 1.00 44.05 H new ATOM 0 HE2 LYS A 20 -21.419 12.749 -14.928 1.00 43.33 H new ATOM 0 HE3 LYS A 20 -22.382 12.567 -13.475 1.00 43.33 H new ATOM 0 HZ1 LYS A 20 -22.936 14.598 -14.645 1.00 11.13 H new ATOM 0 HZ2 LYS A 20 -22.264 14.968 -13.130 1.00 11.13 H new ATOM 0 HZ3 LYS A 20 -21.332 15.143 -14.538 1.00 11.13 H new ATOM 330 N MET A 21 -19.550 7.874 -15.349 1.00 21.12 N ATOM 331 CA MET A 21 -19.073 7.019 -16.429 1.00 70.54 C ATOM 332 C MET A 21 -20.242 6.417 -17.203 1.00 11.02 C ATOM 333 O MET A 21 -20.525 6.818 -18.332 1.00 63.42 O ATOM 334 CB MET A 21 -18.187 5.903 -15.872 1.00 61.22 C ATOM 335 CG MET A 21 -17.903 4.795 -16.874 1.00 31.15 C ATOM 336 SD MET A 21 -16.915 3.460 -16.171 1.00 41.32 S ATOM 337 CE MET A 21 -15.268 4.153 -16.302 1.00 73.14 C ATOM 0 H MET A 21 -19.276 7.567 -14.416 1.00 21.12 H new ATOM 0 HA MET A 21 -18.486 7.633 -17.112 1.00 70.54 H new ATOM 0 HB2 MET A 21 -17.242 6.332 -15.540 1.00 61.22 H new ATOM 0 HB3 MET A 21 -18.668 5.473 -14.994 1.00 61.22 H new ATOM 0 HG2 MET A 21 -18.847 4.390 -17.239 1.00 31.15 H new ATOM 0 HG3 MET A 21 -17.381 5.214 -17.735 1.00 31.15 H new ATOM 0 HE1 MET A 21 -14.542 3.443 -15.906 1.00 73.14 H new ATOM 0 HE2 MET A 21 -15.042 4.358 -17.348 1.00 73.14 H new ATOM 0 HE3 MET A 21 -15.217 5.080 -15.731 1.00 73.14 H new ATOM 347 N LYS A 22 -20.919 5.453 -16.588 1.00 61.11 N ATOM 348 CA LYS A 22 -22.058 4.796 -17.218 1.00 13.13 C ATOM 349 C LYS A 22 -23.053 5.823 -17.750 1.00 5.22 C ATOM 350 O LYS A 22 -23.761 5.569 -18.723 1.00 64.21 O ATOM 351 CB LYS A 22 -22.753 3.867 -16.220 1.00 13.35 C ATOM 352 CG LYS A 22 -22.692 2.401 -16.609 1.00 72.53 C ATOM 353 CD LYS A 22 -23.949 1.966 -17.345 1.00 1.31 C ATOM 354 CE LYS A 22 -23.833 0.536 -17.850 1.00 10.22 C ATOM 355 NZ LYS A 22 -25.120 0.040 -18.410 1.00 35.32 N ATOM 0 H LYS A 22 -20.698 5.109 -15.653 1.00 61.11 H new ATOM 0 HA LYS A 22 -21.687 4.207 -18.057 1.00 13.13 H new ATOM 0 HB2 LYS A 22 -22.295 3.993 -15.239 1.00 13.35 H new ATOM 0 HB3 LYS A 22 -23.797 4.166 -16.125 1.00 13.35 H new ATOM 0 HG2 LYS A 22 -21.821 2.227 -17.241 1.00 72.53 H new ATOM 0 HG3 LYS A 22 -22.564 1.791 -15.715 1.00 72.53 H new ATOM 0 HD2 LYS A 22 -24.808 2.049 -16.680 1.00 1.31 H new ATOM 0 HD3 LYS A 22 -24.130 2.636 -18.185 1.00 1.31 H new ATOM 0 HE2 LYS A 22 -23.059 0.483 -18.616 1.00 10.22 H new ATOM 0 HE3 LYS A 22 -23.518 -0.113 -17.033 1.00 10.22 H new ATOM 0 HZ1 LYS A 22 -25.000 -0.938 -18.743 1.00 35.32 H new ATOM 0 HZ2 LYS A 22 -25.853 0.067 -17.672 1.00 35.32 H new ATOM 0 HZ3 LYS A 22 -25.408 0.644 -19.206 1.00 35.32 H new ATOM 369 N ASN A 23 -23.099 6.985 -17.105 1.00 64.43 N ATOM 370 CA ASN A 23 -24.006 8.051 -17.515 1.00 22.40 C ATOM 371 C ASN A 23 -23.551 8.677 -18.829 1.00 45.05 C ATOM 372 O ASN A 23 -24.322 8.770 -19.784 1.00 43.34 O ATOM 373 CB ASN A 23 -24.089 9.124 -16.428 1.00 31.34 C ATOM 374 CG ASN A 23 -25.176 10.144 -16.704 1.00 52.25 C ATOM 375 OD1 ASN A 23 -25.306 10.641 -17.823 1.00 50.13 O ATOM 376 ND2 ASN A 23 -25.963 10.462 -15.683 1.00 74.33 N ATOM 0 H ASN A 23 -22.519 7.212 -16.297 1.00 64.43 H new ATOM 0 HA ASN A 23 -24.994 7.616 -17.663 1.00 22.40 H new ATOM 0 HB2 ASN A 23 -24.277 8.648 -15.465 1.00 31.34 H new ATOM 0 HB3 ASN A 23 -23.128 9.633 -16.350 1.00 31.34 H new ATOM 0 HD21 ASN A 23 -26.712 11.143 -15.809 1.00 74.33 H new ATOM 0 HD22 ASN A 23 -25.819 10.025 -14.773 1.00 74.33 H new ATOM 383 N SER A 24 -22.293 9.104 -18.871 1.00 4.43 N ATOM 384 CA SER A 24 -21.735 9.725 -20.067 1.00 21.14 C ATOM 385 C SER A 24 -22.489 11.004 -20.417 1.00 73.12 C ATOM 386 O SER A 24 -22.527 11.416 -21.575 1.00 42.33 O ATOM 387 CB SER A 24 -21.787 8.750 -21.244 1.00 64.33 C ATOM 388 OG SER A 24 -21.061 9.251 -22.353 1.00 64.45 O ATOM 0 H SER A 24 -21.641 9.031 -18.090 1.00 4.43 H new ATOM 0 HA SER A 24 -20.696 9.982 -19.863 1.00 21.14 H new ATOM 0 HB2 SER A 24 -21.376 7.787 -20.941 1.00 64.33 H new ATOM 0 HB3 SER A 24 -22.824 8.577 -21.532 1.00 64.33 H new ATOM 0 HG SER A 24 -21.309 10.186 -22.511 1.00 64.45 H new TER 394 SER A 24