USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.194 USER MOD Single : A 9 ASN : amide:sc=-0.000583 X(o=-0.00058,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 180:sc= 0 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= -0.389 K(o=-0.39,f=-2.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ARG A 2 2.265 0.645 -3.208 1.00 64.40 N ATOM 9 CA ARG A 2 1.629 1.565 -4.143 1.00 3.24 C ATOM 10 C ARG A 2 0.421 0.914 -4.809 1.00 54.51 C ATOM 11 O ARG A 2 -0.479 1.601 -5.292 1.00 31.41 O ATOM 12 CB ARG A 2 2.630 2.017 -5.207 1.00 43.24 C ATOM 13 CG ARG A 2 3.131 0.887 -6.092 1.00 34.10 C ATOM 14 CD ARG A 2 4.425 0.293 -5.559 1.00 11.24 C ATOM 15 NE ARG A 2 5.521 0.423 -6.515 1.00 23.34 N ATOM 16 CZ ARG A 2 6.285 1.505 -6.615 1.00 53.12 C ATOM 17 NH1 ARG A 2 6.072 2.546 -5.822 1.00 43.22 N ATOM 18 NH2 ARG A 2 7.263 1.547 -7.510 1.00 44.52 N ATOM 0 HA ARG A 2 1.288 2.435 -3.582 1.00 3.24 H new ATOM 0 HB2 ARG A 2 2.163 2.778 -5.833 1.00 43.24 H new ATOM 0 HB3 ARG A 2 3.482 2.487 -4.716 1.00 43.24 H new ATOM 0 HG2 ARG A 2 2.371 0.108 -6.155 1.00 34.10 H new ATOM 0 HG3 ARG A 2 3.290 1.259 -7.104 1.00 34.10 H new ATOM 0 HD2 ARG A 2 4.696 0.790 -4.628 1.00 11.24 H new ATOM 0 HD3 ARG A 2 4.271 -0.760 -5.325 1.00 11.24 H new ATOM 0 HE ARG A 2 5.710 -0.360 -7.140 1.00 23.34 H new ATOM 0 HH11 ARG A 2 5.320 2.517 -5.133 1.00 43.22 H new ATOM 0 HH12 ARG A 2 6.660 3.376 -5.901 1.00 43.22 H new ATOM 0 HH21 ARG A 2 7.429 0.748 -8.122 1.00 44.52 H new ATOM 0 HH22 ARG A 2 7.849 2.378 -7.586 1.00 44.52 H new ATOM 32 N GLY A 3 0.408 -0.415 -4.832 1.00 10.03 N ATOM 33 CA GLY A 3 -0.694 -1.136 -5.442 1.00 21.04 C ATOM 34 C GLY A 3 -1.660 -1.694 -4.416 1.00 32.13 C ATOM 35 O GLY A 3 -2.810 -1.995 -4.736 1.00 13.24 O ATOM 0 H GLY A 3 1.141 -1.005 -4.439 1.00 10.03 H new ATOM 0 HA2 GLY A 3 -1.231 -0.470 -6.117 1.00 21.04 H new ATOM 0 HA3 GLY A 3 -0.300 -1.952 -6.047 1.00 21.04 H new ATOM 39 N ARG A 4 -1.192 -1.835 -3.180 1.00 15.43 N ATOM 40 CA ARG A 4 -2.023 -2.363 -2.104 1.00 63.42 C ATOM 41 C ARG A 4 -3.134 -1.382 -1.743 1.00 31.31 C ATOM 42 O ARG A 4 -4.278 -1.779 -1.524 1.00 71.43 O ATOM 43 CB ARG A 4 -1.168 -2.660 -0.870 1.00 53.33 C ATOM 44 CG ARG A 4 -0.045 -3.650 -1.131 1.00 1.22 C ATOM 45 CD ARG A 4 0.278 -4.466 0.111 1.00 14.22 C ATOM 46 NE ARG A 4 0.555 -3.617 1.267 1.00 34.10 N ATOM 47 CZ ARG A 4 1.025 -4.077 2.421 1.00 63.42 C ATOM 48 NH1 ARG A 4 1.271 -5.372 2.571 1.00 13.44 N ATOM 49 NH2 ARG A 4 1.252 -3.242 3.427 1.00 61.24 N ATOM 0 H ARG A 4 -0.242 -1.591 -2.899 1.00 15.43 H new ATOM 0 HA ARG A 4 -2.480 -3.289 -2.453 1.00 63.42 H new ATOM 0 HB2 ARG A 4 -0.740 -1.727 -0.502 1.00 53.33 H new ATOM 0 HB3 ARG A 4 -1.809 -3.051 -0.080 1.00 53.33 H new ATOM 0 HG2 ARG A 4 -0.330 -4.319 -1.943 1.00 1.22 H new ATOM 0 HG3 ARG A 4 0.846 -3.114 -1.457 1.00 1.22 H new ATOM 0 HD2 ARG A 4 -0.559 -5.126 0.339 1.00 14.22 H new ATOM 0 HD3 ARG A 4 1.141 -5.102 -0.087 1.00 14.22 H new ATOM 0 HE ARG A 4 0.378 -2.616 1.183 1.00 34.10 H new ATOM 0 HH11 ARG A 4 1.099 -6.016 1.799 1.00 13.44 H new ATOM 0 HH12 ARG A 4 1.632 -5.723 3.458 1.00 13.44 H new ATOM 0 HH21 ARG A 4 1.066 -2.246 3.315 1.00 61.24 H new ATOM 0 HH22 ARG A 4 1.613 -3.597 4.313 1.00 61.24 H new ATOM 63 N GLU A 5 -2.788 -0.100 -1.682 1.00 31.23 N ATOM 64 CA GLU A 5 -3.757 0.937 -1.345 1.00 62.45 C ATOM 65 C GLU A 5 -4.510 1.401 -2.589 1.00 11.14 C ATOM 66 O GLU A 5 -5.443 2.200 -2.501 1.00 31.35 O ATOM 67 CB GLU A 5 -3.056 2.126 -0.686 1.00 43.23 C ATOM 68 CG GLU A 5 -3.981 2.987 0.157 1.00 52.32 C ATOM 69 CD GLU A 5 -3.226 3.926 1.078 1.00 35.44 C ATOM 70 OE1 GLU A 5 -2.013 4.124 0.857 1.00 14.55 O ATOM 71 OE2 GLU A 5 -3.848 4.460 2.020 1.00 10.40 O ATOM 0 H GLU A 5 -1.845 0.245 -1.861 1.00 31.23 H new ATOM 0 HA GLU A 5 -4.475 0.514 -0.643 1.00 62.45 H new ATOM 0 HB2 GLU A 5 -2.245 1.757 -0.058 1.00 43.23 H new ATOM 0 HB3 GLU A 5 -2.603 2.745 -1.461 1.00 43.23 H new ATOM 0 HG2 GLU A 5 -4.627 3.570 -0.499 1.00 52.32 H new ATOM 0 HG3 GLU A 5 -4.628 2.343 0.752 1.00 52.32 H new ATOM 78 N PHE A 6 -4.098 0.896 -3.746 1.00 62.44 N ATOM 79 CA PHE A 6 -4.732 1.259 -5.008 1.00 42.23 C ATOM 80 C PHE A 6 -5.795 0.236 -5.398 1.00 24.13 C ATOM 81 O PHE A 6 -6.878 0.595 -5.857 1.00 13.11 O ATOM 82 CB PHE A 6 -3.683 1.369 -6.117 1.00 52.21 C ATOM 83 CG PHE A 6 -4.090 2.281 -7.239 1.00 75.00 C ATOM 84 CD1 PHE A 6 -3.814 3.637 -7.182 1.00 52.51 C ATOM 85 CD2 PHE A 6 -4.750 1.782 -8.350 1.00 73.44 C ATOM 86 CE1 PHE A 6 -4.187 4.479 -8.213 1.00 13.31 C ATOM 87 CE2 PHE A 6 -5.125 2.618 -9.384 1.00 54.44 C ATOM 88 CZ PHE A 6 -4.845 3.969 -9.315 1.00 43.01 C ATOM 0 H PHE A 6 -3.327 0.234 -3.836 1.00 62.44 H new ATOM 0 HA PHE A 6 -5.216 2.227 -4.877 1.00 42.23 H new ATOM 0 HB2 PHE A 6 -2.748 1.729 -5.687 1.00 52.21 H new ATOM 0 HB3 PHE A 6 -3.486 0.376 -6.520 1.00 52.21 H new ATOM 0 HD1 PHE A 6 -3.301 4.041 -6.322 1.00 52.51 H new ATOM 0 HD2 PHE A 6 -4.974 0.727 -8.409 1.00 73.44 H new ATOM 0 HE1 PHE A 6 -3.964 5.534 -8.157 1.00 13.31 H new ATOM 0 HE2 PHE A 6 -5.637 2.216 -10.246 1.00 54.44 H new ATOM 0 HZ PHE A 6 -5.140 4.625 -10.121 1.00 43.01 H new ATOM 98 N MET A 7 -5.475 -1.041 -5.211 1.00 10.51 N ATOM 99 CA MET A 7 -6.402 -2.116 -5.542 1.00 33.42 C ATOM 100 C MET A 7 -7.715 -1.956 -4.781 1.00 63.22 C ATOM 101 O MET A 7 -8.796 -2.075 -5.358 1.00 23.53 O ATOM 102 CB MET A 7 -5.776 -3.475 -5.221 1.00 50.12 C ATOM 103 CG MET A 7 -5.274 -3.590 -3.791 1.00 61.31 C ATOM 104 SD MET A 7 -4.317 -5.092 -3.510 1.00 63.21 S ATOM 105 CE MET A 7 -5.379 -5.960 -2.358 1.00 63.01 C ATOM 0 H MET A 7 -4.582 -1.356 -4.832 1.00 10.51 H new ATOM 0 HA MET A 7 -6.613 -2.064 -6.610 1.00 33.42 H new ATOM 0 HB2 MET A 7 -6.513 -4.257 -5.403 1.00 50.12 H new ATOM 0 HB3 MET A 7 -4.946 -3.654 -5.904 1.00 50.12 H new ATOM 0 HG2 MET A 7 -4.658 -2.722 -3.555 1.00 61.31 H new ATOM 0 HG3 MET A 7 -6.124 -3.572 -3.109 1.00 61.31 H new ATOM 0 HE1 MET A 7 -4.922 -6.912 -2.088 1.00 63.01 H new ATOM 0 HE2 MET A 7 -5.514 -5.355 -1.461 1.00 63.01 H new ATOM 0 HE3 MET A 7 -6.348 -6.142 -2.823 1.00 63.01 H new ATOM 115 N SER A 8 -7.612 -1.686 -3.484 1.00 15.42 N ATOM 116 CA SER A 8 -8.792 -1.513 -2.644 1.00 22.34 C ATOM 117 C SER A 8 -9.539 -0.235 -3.011 1.00 44.33 C ATOM 118 O SER A 8 -10.751 -0.249 -3.221 1.00 23.43 O ATOM 119 CB SER A 8 -8.392 -1.477 -1.167 1.00 65.15 C ATOM 120 OG SER A 8 -9.533 -1.407 -0.331 1.00 73.40 O ATOM 0 H SER A 8 -6.725 -1.582 -2.992 1.00 15.42 H new ATOM 0 HA SER A 8 -9.455 -2.361 -2.814 1.00 22.34 H new ATOM 0 HB2 SER A 8 -7.812 -2.367 -0.922 1.00 65.15 H new ATOM 0 HB3 SER A 8 -7.749 -0.617 -0.982 1.00 65.15 H new ATOM 0 HG SER A 8 -9.905 -0.501 -0.361 1.00 73.40 H new ATOM 126 N ASN A 9 -8.804 0.871 -3.088 1.00 35.34 N ATOM 127 CA ASN A 9 -9.396 2.159 -3.429 1.00 52.13 C ATOM 128 C ASN A 9 -10.081 2.099 -4.791 1.00 54.02 C ATOM 129 O ASN A 9 -11.127 2.715 -5.000 1.00 54.10 O ATOM 130 CB ASN A 9 -8.325 3.251 -3.433 1.00 4.12 C ATOM 131 CG ASN A 9 -8.893 4.618 -3.764 1.00 23.41 C ATOM 132 OD1 ASN A 9 -9.785 5.114 -3.077 1.00 12.34 O ATOM 133 ND2 ASN A 9 -8.377 5.232 -4.822 1.00 5.32 N ATOM 0 H ASN A 9 -7.799 0.900 -2.919 1.00 35.34 H new ATOM 0 HA ASN A 9 -10.146 2.397 -2.675 1.00 52.13 H new ATOM 0 HB2 ASN A 9 -7.844 3.288 -2.456 1.00 4.12 H new ATOM 0 HB3 ASN A 9 -7.553 2.996 -4.159 1.00 4.12 H new ATOM 0 HD21 ASN A 9 -8.719 6.153 -5.094 1.00 5.32 H new ATOM 0 HD22 ASN A 9 -7.638 4.782 -5.363 1.00 5.32 H new ATOM 140 N LEU A 10 -9.485 1.353 -5.715 1.00 34.25 N ATOM 141 CA LEU A 10 -10.038 1.211 -7.057 1.00 70.22 C ATOM 142 C LEU A 10 -11.520 0.855 -7.001 1.00 71.52 C ATOM 143 O LEU A 10 -12.372 1.622 -7.450 1.00 1.13 O ATOM 144 CB LEU A 10 -9.273 0.138 -7.834 1.00 61.01 C ATOM 145 CG LEU A 10 -9.557 0.065 -9.335 1.00 3.41 C ATOM 146 CD1 LEU A 10 -8.651 1.021 -10.096 1.00 54.31 C ATOM 147 CD2 LEU A 10 -9.380 -1.358 -9.843 1.00 23.11 C ATOM 0 H LEU A 10 -8.619 0.837 -5.559 1.00 34.25 H new ATOM 0 HA LEU A 10 -9.932 2.167 -7.570 1.00 70.22 H new ATOM 0 HB2 LEU A 10 -8.206 0.309 -7.694 1.00 61.01 H new ATOM 0 HB3 LEU A 10 -9.501 -0.833 -7.394 1.00 61.01 H new ATOM 0 HG LEU A 10 -10.591 0.364 -9.505 1.00 3.41 H new ATOM 0 HD11 LEU A 10 -8.867 0.956 -11.162 1.00 54.31 H new ATOM 0 HD12 LEU A 10 -8.827 2.040 -9.752 1.00 54.31 H new ATOM 0 HD13 LEU A 10 -7.609 0.753 -9.920 1.00 54.31 H new ATOM 0 HD21 LEU A 10 -9.586 -1.391 -10.913 1.00 23.11 H new ATOM 0 HD22 LEU A 10 -8.356 -1.685 -9.661 1.00 23.11 H new ATOM 0 HD23 LEU A 10 -10.071 -2.020 -9.320 1.00 23.11 H new ATOM 159 N LYS A 11 -11.822 -0.314 -6.446 1.00 23.14 N ATOM 160 CA LYS A 11 -13.201 -0.772 -6.327 1.00 21.13 C ATOM 161 C LYS A 11 -14.048 0.245 -5.569 1.00 34.22 C ATOM 162 O LYS A 11 -15.232 0.417 -5.857 1.00 71.23 O ATOM 163 CB LYS A 11 -13.251 -2.126 -5.614 1.00 41.43 C ATOM 164 CG LYS A 11 -14.012 -3.191 -6.384 1.00 54.54 C ATOM 165 CD LYS A 11 -13.126 -3.880 -7.408 1.00 3.22 C ATOM 166 CE LYS A 11 -13.199 -5.394 -7.279 1.00 4.41 C ATOM 167 NZ LYS A 11 -12.607 -6.080 -8.461 1.00 33.12 N ATOM 0 H LYS A 11 -11.129 -0.962 -6.071 1.00 23.14 H new ATOM 0 HA LYS A 11 -13.609 -0.882 -7.332 1.00 21.13 H new ATOM 0 HB2 LYS A 11 -12.233 -2.473 -5.440 1.00 41.43 H new ATOM 0 HB3 LYS A 11 -13.715 -1.995 -4.636 1.00 41.43 H new ATOM 0 HG2 LYS A 11 -14.408 -3.931 -5.688 1.00 54.54 H new ATOM 0 HG3 LYS A 11 -14.866 -2.737 -6.887 1.00 54.54 H new ATOM 0 HD2 LYS A 11 -13.430 -3.584 -8.412 1.00 3.22 H new ATOM 0 HD3 LYS A 11 -12.095 -3.552 -7.278 1.00 3.22 H new ATOM 0 HE2 LYS A 11 -12.674 -5.707 -6.377 1.00 4.41 H new ATOM 0 HE3 LYS A 11 -14.239 -5.699 -7.165 1.00 4.41 H new ATOM 0 HZ1 LYS A 11 -12.676 -7.110 -8.335 1.00 33.12 H new ATOM 0 HZ2 LYS A 11 -13.124 -5.801 -9.319 1.00 33.12 H new ATOM 0 HZ3 LYS A 11 -11.607 -5.809 -8.555 1.00 33.12 H new ATOM 181 N GLU A 12 -13.434 0.916 -4.600 1.00 43.31 N ATOM 182 CA GLU A 12 -14.133 1.916 -3.802 1.00 51.51 C ATOM 183 C GLU A 12 -14.555 3.103 -4.665 1.00 30.44 C ATOM 184 O GLU A 12 -15.562 3.757 -4.392 1.00 21.52 O ATOM 185 CB GLU A 12 -13.244 2.398 -2.654 1.00 31.45 C ATOM 186 CG GLU A 12 -13.020 1.349 -1.577 1.00 64.12 C ATOM 187 CD GLU A 12 -12.127 1.845 -0.456 1.00 51.32 C ATOM 188 OE1 GLU A 12 -12.194 3.049 -0.133 1.00 43.50 O ATOM 189 OE2 GLU A 12 -11.362 1.028 0.098 1.00 50.30 O ATOM 0 H GLU A 12 -12.454 0.785 -4.349 1.00 43.31 H new ATOM 0 HA GLU A 12 -15.028 1.452 -3.389 1.00 51.51 H new ATOM 0 HB2 GLU A 12 -12.279 2.705 -3.057 1.00 31.45 H new ATOM 0 HB3 GLU A 12 -13.696 3.281 -2.201 1.00 31.45 H new ATOM 0 HG2 GLU A 12 -13.982 1.047 -1.163 1.00 64.12 H new ATOM 0 HG3 GLU A 12 -12.574 0.462 -2.026 1.00 64.12 H new ATOM 196 N LYS A 13 -13.777 3.375 -5.707 1.00 32.02 N ATOM 197 CA LYS A 13 -14.068 4.481 -6.611 1.00 14.10 C ATOM 198 C LYS A 13 -14.964 4.025 -7.758 1.00 63.35 C ATOM 199 O LYS A 13 -15.870 4.746 -8.177 1.00 43.45 O ATOM 200 CB LYS A 13 -12.769 5.068 -7.166 1.00 41.45 C ATOM 201 CG LYS A 13 -12.778 6.584 -7.262 1.00 13.35 C ATOM 202 CD LYS A 13 -11.489 7.184 -6.726 1.00 50.53 C ATOM 203 CE LYS A 13 -11.061 8.398 -7.537 1.00 4.11 C ATOM 204 NZ LYS A 13 -10.551 9.494 -6.667 1.00 40.23 N ATOM 0 H LYS A 13 -12.940 2.844 -5.946 1.00 32.02 H new ATOM 0 HA LYS A 13 -14.595 5.250 -6.046 1.00 14.10 H new ATOM 0 HB2 LYS A 13 -11.939 4.758 -6.531 1.00 41.45 H new ATOM 0 HB3 LYS A 13 -12.586 4.651 -8.156 1.00 41.45 H new ATOM 0 HG2 LYS A 13 -12.915 6.883 -8.301 1.00 13.35 H new ATOM 0 HG3 LYS A 13 -13.625 6.980 -6.702 1.00 13.35 H new ATOM 0 HD2 LYS A 13 -11.626 7.471 -5.683 1.00 50.53 H new ATOM 0 HD3 LYS A 13 -10.699 6.433 -6.749 1.00 50.53 H new ATOM 0 HE2 LYS A 13 -10.286 8.106 -8.246 1.00 4.11 H new ATOM 0 HE3 LYS A 13 -11.907 8.761 -8.121 1.00 4.11 H new ATOM 0 HZ1 LYS A 13 -10.270 10.303 -7.257 1.00 40.23 H new ATOM 0 HZ2 LYS A 13 -11.299 9.790 -6.007 1.00 40.23 H new ATOM 0 HZ3 LYS A 13 -9.728 9.155 -6.128 1.00 40.23 H new ATOM 218 N LEU A 14 -14.706 2.823 -8.262 1.00 24.31 N ATOM 219 CA LEU A 14 -15.490 2.269 -9.361 1.00 24.05 C ATOM 220 C LEU A 14 -16.980 2.299 -9.035 1.00 65.34 C ATOM 221 O LEU A 14 -17.816 2.453 -9.925 1.00 12.41 O ATOM 222 CB LEU A 14 -15.049 0.834 -9.655 1.00 43.11 C ATOM 223 CG LEU A 14 -13.614 0.662 -10.155 1.00 40.01 C ATOM 224 CD1 LEU A 14 -13.114 -0.745 -9.868 1.00 22.20 C ATOM 225 CD2 LEU A 14 -13.528 0.967 -11.643 1.00 45.53 C ATOM 0 H LEU A 14 -13.960 2.213 -7.927 1.00 24.31 H new ATOM 0 HA LEU A 14 -15.318 2.884 -10.245 1.00 24.05 H new ATOM 0 HB2 LEU A 14 -15.169 0.245 -8.746 1.00 43.11 H new ATOM 0 HB3 LEU A 14 -15.725 0.413 -10.399 1.00 43.11 H new ATOM 0 HG LEU A 14 -12.977 1.368 -9.622 1.00 40.01 H new ATOM 0 HD11 LEU A 14 -12.091 -0.849 -10.231 1.00 22.20 H new ATOM 0 HD12 LEU A 14 -13.138 -0.928 -8.794 1.00 22.20 H new ATOM 0 HD13 LEU A 14 -13.753 -1.469 -10.374 1.00 22.20 H new ATOM 0 HD21 LEU A 14 -12.500 0.840 -11.982 1.00 45.53 H new ATOM 0 HD22 LEU A 14 -14.178 0.286 -12.192 1.00 45.53 H new ATOM 0 HD23 LEU A 14 -13.844 1.994 -11.823 1.00 45.53 H new ATOM 237 N SER A 15 -17.304 2.151 -7.755 1.00 4.43 N ATOM 238 CA SER A 15 -18.693 2.160 -7.312 1.00 21.21 C ATOM 239 C SER A 15 -19.338 3.518 -7.572 1.00 22.20 C ATOM 240 O SER A 15 -20.556 3.623 -7.707 1.00 11.41 O ATOM 241 CB SER A 15 -18.778 1.819 -5.823 1.00 22.01 C ATOM 242 OG SER A 15 -20.010 2.249 -5.271 1.00 31.32 O ATOM 0 H SER A 15 -16.623 2.023 -7.006 1.00 4.43 H new ATOM 0 HA SER A 15 -19.235 1.405 -7.882 1.00 21.21 H new ATOM 0 HB2 SER A 15 -18.671 0.743 -5.686 1.00 22.01 H new ATOM 0 HB3 SER A 15 -17.953 2.292 -5.291 1.00 22.01 H new ATOM 0 HG SER A 15 -20.040 2.018 -4.319 1.00 31.32 H new ATOM 248 N GLY A 16 -18.510 4.556 -7.641 1.00 23.20 N ATOM 249 CA GLY A 16 -19.016 5.894 -7.884 1.00 71.13 C ATOM 250 C GLY A 16 -18.760 6.361 -9.303 1.00 52.53 C ATOM 251 O GLY A 16 -19.578 7.072 -9.888 1.00 12.13 O ATOM 0 H GLY A 16 -17.498 4.494 -7.533 1.00 23.20 H new ATOM 0 HA2 GLY A 16 -20.088 5.916 -7.685 1.00 71.13 H new ATOM 0 HA3 GLY A 16 -18.548 6.588 -7.186 1.00 71.13 H new ATOM 255 N VAL A 17 -17.620 5.964 -9.859 1.00 73.54 N ATOM 256 CA VAL A 17 -17.258 6.347 -11.219 1.00 31.23 C ATOM 257 C VAL A 17 -18.371 6.002 -12.202 1.00 13.41 C ATOM 258 O VAL A 17 -18.514 6.641 -13.245 1.00 2.44 O ATOM 259 CB VAL A 17 -15.958 5.655 -11.669 1.00 61.14 C ATOM 260 CG1 VAL A 17 -16.251 4.260 -12.200 1.00 55.15 C ATOM 261 CG2 VAL A 17 -15.244 6.494 -12.718 1.00 51.42 C ATOM 0 H VAL A 17 -16.931 5.377 -9.389 1.00 73.54 H new ATOM 0 HA VAL A 17 -17.104 7.426 -11.214 1.00 31.23 H new ATOM 0 HB VAL A 17 -15.301 5.558 -10.805 1.00 61.14 H new ATOM 0 HG11 VAL A 17 -15.320 3.787 -12.513 1.00 55.15 H new ATOM 0 HG12 VAL A 17 -16.716 3.662 -11.416 1.00 55.15 H new ATOM 0 HG13 VAL A 17 -16.927 4.330 -13.052 1.00 55.15 H new ATOM 0 HG21 VAL A 17 -14.327 5.990 -13.025 1.00 51.42 H new ATOM 0 HG22 VAL A 17 -15.894 6.624 -13.584 1.00 51.42 H new ATOM 0 HG23 VAL A 17 -14.999 7.470 -12.298 1.00 51.42 H new ATOM 271 N LYS A 18 -19.160 4.988 -11.863 1.00 4.02 N ATOM 272 CA LYS A 18 -20.263 4.558 -12.714 1.00 3.01 C ATOM 273 C LYS A 18 -21.359 5.617 -12.760 1.00 51.53 C ATOM 274 O LYS A 18 -22.032 5.782 -13.777 1.00 51.21 O ATOM 275 CB LYS A 18 -20.839 3.234 -12.207 1.00 11.23 C ATOM 276 CG LYS A 18 -20.255 2.013 -12.896 1.00 32.14 C ATOM 277 CD LYS A 18 -20.508 0.747 -12.095 1.00 30.35 C ATOM 278 CE LYS A 18 -19.935 -0.478 -12.792 1.00 11.42 C ATOM 279 NZ LYS A 18 -18.511 -0.709 -12.425 1.00 24.13 N ATOM 0 H LYS A 18 -19.056 4.448 -11.004 1.00 4.02 H new ATOM 0 HA LYS A 18 -19.877 4.416 -13.723 1.00 3.01 H new ATOM 0 HB2 LYS A 18 -20.659 3.156 -11.135 1.00 11.23 H new ATOM 0 HB3 LYS A 18 -21.920 3.239 -12.350 1.00 11.23 H new ATOM 0 HG2 LYS A 18 -20.693 1.910 -13.889 1.00 32.14 H new ATOM 0 HG3 LYS A 18 -19.182 2.150 -13.033 1.00 32.14 H new ATOM 0 HD2 LYS A 18 -20.062 0.846 -11.106 1.00 30.35 H new ATOM 0 HD3 LYS A 18 -21.580 0.616 -11.949 1.00 30.35 H new ATOM 0 HE2 LYS A 18 -20.525 -1.355 -12.528 1.00 11.42 H new ATOM 0 HE3 LYS A 18 -20.016 -0.353 -13.872 1.00 11.42 H new ATOM 0 HZ1 LYS A 18 -18.157 -1.552 -12.920 1.00 24.13 H new ATOM 0 HZ2 LYS A 18 -17.943 0.118 -12.700 1.00 24.13 H new ATOM 0 HZ3 LYS A 18 -18.436 -0.854 -11.398 1.00 24.13 H new ATOM 293 N GLU A 19 -21.531 6.333 -11.653 1.00 53.44 N ATOM 294 CA GLU A 19 -22.546 7.377 -11.570 1.00 10.32 C ATOM 295 C GLU A 19 -22.414 8.358 -12.731 1.00 51.41 C ATOM 296 O GLU A 19 -23.411 8.799 -13.303 1.00 52.32 O ATOM 297 CB GLU A 19 -22.431 8.126 -10.240 1.00 74.51 C ATOM 298 CG GLU A 19 -23.247 9.407 -10.190 1.00 63.24 C ATOM 299 CD GLU A 19 -23.493 9.887 -8.773 1.00 75.33 C ATOM 300 OE1 GLU A 19 -22.508 10.078 -8.031 1.00 21.10 O ATOM 301 OE2 GLU A 19 -24.673 10.071 -8.407 1.00 52.21 O ATOM 0 H GLU A 19 -20.982 6.209 -10.803 1.00 53.44 H new ATOM 0 HA GLU A 19 -23.525 6.902 -11.628 1.00 10.32 H new ATOM 0 HB2 GLU A 19 -22.754 7.468 -9.433 1.00 74.51 H new ATOM 0 HB3 GLU A 19 -21.383 8.365 -10.057 1.00 74.51 H new ATOM 0 HG2 GLU A 19 -22.728 10.186 -10.749 1.00 63.24 H new ATOM 0 HG3 GLU A 19 -24.204 9.243 -10.685 1.00 63.24 H new ATOM 308 N LYS A 20 -21.176 8.697 -13.074 1.00 61.01 N ATOM 309 CA LYS A 20 -20.911 9.625 -14.167 1.00 3.11 C ATOM 310 C LYS A 20 -20.583 8.873 -15.452 1.00 64.54 C ATOM 311 O LYS A 20 -21.026 9.253 -16.535 1.00 74.44 O ATOM 312 CB LYS A 20 -19.755 10.559 -13.801 1.00 10.20 C ATOM 313 CG LYS A 20 -19.258 11.397 -14.966 1.00 42.02 C ATOM 314 CD LYS A 20 -19.223 12.875 -14.616 1.00 13.14 C ATOM 315 CE LYS A 20 -20.550 13.552 -14.923 1.00 51.15 C ATOM 316 NZ LYS A 20 -20.470 15.030 -14.760 1.00 42.00 N ATOM 0 H LYS A 20 -20.340 8.343 -12.610 1.00 61.01 H new ATOM 0 HA LYS A 20 -21.811 10.218 -14.333 1.00 3.11 H new ATOM 0 HB2 LYS A 20 -20.075 11.222 -12.998 1.00 10.20 H new ATOM 0 HB3 LYS A 20 -18.928 9.965 -13.413 1.00 10.20 H new ATOM 0 HG2 LYS A 20 -18.260 11.067 -15.253 1.00 42.02 H new ATOM 0 HG3 LYS A 20 -19.905 11.242 -15.829 1.00 42.02 H new ATOM 0 HD2 LYS A 20 -18.989 12.994 -13.558 1.00 13.14 H new ATOM 0 HD3 LYS A 20 -18.426 13.364 -15.176 1.00 13.14 H new ATOM 0 HE2 LYS A 20 -20.851 13.315 -15.943 1.00 51.15 H new ATOM 0 HE3 LYS A 20 -21.321 13.155 -14.263 1.00 51.15 H new ATOM 0 HZ1 LYS A 20 -21.394 15.454 -14.978 1.00 42.00 H new ATOM 0 HZ2 LYS A 20 -20.208 15.257 -13.780 1.00 42.00 H new ATOM 0 HZ3 LYS A 20 -19.752 15.412 -15.408 1.00 42.00 H new ATOM 330 N MET A 21 -19.804 7.803 -15.324 1.00 51.03 N ATOM 331 CA MET A 21 -19.419 6.996 -16.476 1.00 75.14 C ATOM 332 C MET A 21 -20.650 6.449 -17.192 1.00 73.22 C ATOM 333 O MET A 21 -20.970 6.866 -18.306 1.00 34.44 O ATOM 334 CB MET A 21 -18.515 5.842 -16.039 1.00 2.43 C ATOM 335 CG MET A 21 -18.379 4.747 -17.084 1.00 23.35 C ATOM 336 SD MET A 21 -17.365 3.368 -16.516 1.00 31.31 S ATOM 337 CE MET A 21 -15.725 3.967 -16.913 1.00 3.42 C ATOM 0 H MET A 21 -19.427 7.475 -14.435 1.00 51.03 H new ATOM 0 HA MET A 21 -18.871 7.635 -17.168 1.00 75.14 H new ATOM 0 HB2 MET A 21 -17.525 6.235 -15.806 1.00 2.43 H new ATOM 0 HB3 MET A 21 -18.911 5.409 -15.120 1.00 2.43 H new ATOM 0 HG2 MET A 21 -19.370 4.379 -17.350 1.00 23.35 H new ATOM 0 HG3 MET A 21 -17.941 5.167 -17.990 1.00 23.35 H new ATOM 0 HE1 MET A 21 -14.985 3.222 -16.620 1.00 3.42 H new ATOM 0 HE2 MET A 21 -15.653 4.148 -17.986 1.00 3.42 H new ATOM 0 HE3 MET A 21 -15.537 4.896 -16.375 1.00 3.42 H new ATOM 347 N LYS A 22 -21.337 5.513 -16.546 1.00 74.45 N ATOM 348 CA LYS A 22 -22.534 4.908 -17.120 1.00 40.43 C ATOM 349 C LYS A 22 -23.506 5.980 -17.603 1.00 72.24 C ATOM 350 O LYS A 22 -24.254 5.768 -18.557 1.00 33.43 O ATOM 351 CB LYS A 22 -23.220 4.009 -16.090 1.00 14.12 C ATOM 352 CG LYS A 22 -23.533 2.617 -16.610 1.00 31.31 C ATOM 353 CD LYS A 22 -23.417 1.572 -15.512 1.00 41.35 C ATOM 354 CE LYS A 22 -24.583 1.654 -14.540 1.00 34.42 C ATOM 355 NZ LYS A 22 -24.686 0.433 -13.693 1.00 61.33 N ATOM 0 H LYS A 22 -21.085 5.156 -15.624 1.00 74.45 H new ATOM 0 HA LYS A 22 -22.232 4.304 -17.975 1.00 40.43 H new ATOM 0 HB2 LYS A 22 -22.581 3.924 -15.211 1.00 14.12 H new ATOM 0 HB3 LYS A 22 -24.146 4.483 -15.766 1.00 14.12 H new ATOM 0 HG2 LYS A 22 -24.541 2.601 -17.024 1.00 31.31 H new ATOM 0 HG3 LYS A 22 -22.850 2.369 -17.423 1.00 31.31 H new ATOM 0 HD2 LYS A 22 -23.382 0.578 -15.957 1.00 41.35 H new ATOM 0 HD3 LYS A 22 -22.481 1.713 -14.972 1.00 41.35 H new ATOM 0 HE2 LYS A 22 -24.463 2.530 -13.902 1.00 34.42 H new ATOM 0 HE3 LYS A 22 -25.511 1.790 -15.096 1.00 34.42 H new ATOM 0 HZ1 LYS A 22 -25.493 0.528 -13.044 1.00 61.33 H new ATOM 0 HZ2 LYS A 22 -24.826 -0.400 -14.300 1.00 61.33 H new ATOM 0 HZ3 LYS A 22 -23.811 0.317 -13.143 1.00 61.33 H new ATOM 369 N ASN A 23 -23.488 7.131 -16.940 1.00 14.31 N ATOM 370 CA ASN A 23 -24.368 8.236 -17.303 1.00 13.30 C ATOM 371 C ASN A 23 -23.945 8.855 -18.632 1.00 23.13 C ATOM 372 O ASN A 23 -24.743 8.957 -19.563 1.00 40.11 O ATOM 373 CB ASN A 23 -24.361 9.303 -16.206 1.00 34.31 C ATOM 374 CG ASN A 23 -25.408 10.376 -16.436 1.00 32.41 C ATOM 375 OD1 ASN A 23 -25.413 11.042 -17.471 1.00 1.11 O ATOM 376 ND2 ASN A 23 -26.302 10.547 -15.469 1.00 2.24 N ATOM 0 H ASN A 23 -22.874 7.323 -16.149 1.00 14.31 H new ATOM 0 HA ASN A 23 -25.378 7.842 -17.411 1.00 13.30 H new ATOM 0 HB2 ASN A 23 -24.537 8.829 -15.241 1.00 34.31 H new ATOM 0 HB3 ASN A 23 -23.375 9.765 -16.159 1.00 34.31 H new ATOM 0 HD21 ASN A 23 -27.031 11.254 -15.568 1.00 2.24 H new ATOM 0 HD22 ASN A 23 -26.260 9.972 -14.628 1.00 2.24 H new ATOM 383 N SER A 24 -22.683 9.266 -18.712 1.00 31.44 N ATOM 384 CA SER A 24 -22.154 9.877 -19.925 1.00 4.22 C ATOM 385 C SER A 24 -21.112 8.974 -20.578 1.00 44.41 C ATOM 386 O SER A 24 -21.206 8.657 -21.763 1.00 0.34 O ATOM 387 CB SER A 24 -21.536 11.240 -19.607 1.00 12.44 C ATOM 388 OG SER A 24 -20.823 11.750 -20.720 1.00 74.13 O ATOM 0 H SER A 24 -22.009 9.187 -17.951 1.00 31.44 H new ATOM 0 HA SER A 24 -22.980 10.014 -20.623 1.00 4.22 H new ATOM 0 HB2 SER A 24 -22.321 11.941 -19.322 1.00 12.44 H new ATOM 0 HB3 SER A 24 -20.865 11.148 -18.753 1.00 12.44 H new ATOM 0 HG SER A 24 -20.439 12.622 -20.491 1.00 74.13 H new