USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -75:sc= 0.287 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 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= -0.717 K(o=-0.72,f=-3.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.391 1.337 -0.003 1.00 12.12 N ATOM 2 CA GLY A 1 1.714 0.388 -0.867 1.00 54.54 C ATOM 3 C GLY A 1 1.030 1.060 -2.042 1.00 34.04 C ATOM 4 O GLY A 1 -0.194 1.194 -2.062 1.00 40.20 O ATOM 0 H1 GLY A 1 2.842 0.829 0.784 1.00 12.12 H new ATOM 0 H2 GLY A 1 3.116 1.846 -0.548 1.00 12.12 H new ATOM 0 H3 GLY A 1 1.700 2.017 0.374 1.00 12.12 H new ATOM 0 HA2 GLY A 1 2.436 -0.340 -1.238 1.00 54.54 H new ATOM 0 HA3 GLY A 1 0.974 -0.164 -0.287 1.00 54.54 H new ATOM 8 N ARG A 2 1.821 1.484 -3.022 1.00 12.55 N ATOM 9 CA ARG A 2 1.284 2.149 -4.203 1.00 62.53 C ATOM 10 C ARG A 2 0.258 1.264 -4.905 1.00 61.23 C ATOM 11 O ARG A 2 -0.599 1.753 -5.640 1.00 33.44 O ATOM 12 CB ARG A 2 2.414 2.505 -5.172 1.00 32.45 C ATOM 13 CG ARG A 2 3.145 1.293 -5.726 1.00 51.04 C ATOM 14 CD ARG A 2 4.505 1.114 -5.070 1.00 12.02 C ATOM 15 NE ARG A 2 5.355 2.289 -5.243 1.00 31.14 N ATOM 16 CZ ARG A 2 6.652 2.305 -4.959 1.00 4.34 C ATOM 17 NH1 ARG A 2 7.246 1.216 -4.491 1.00 30.10 N ATOM 18 NH2 ARG A 2 7.359 3.413 -5.143 1.00 2.23 N ATOM 0 H ARG A 2 2.836 1.379 -3.022 1.00 12.55 H new ATOM 0 HA ARG A 2 0.789 3.065 -3.880 1.00 62.53 H new ATOM 0 HB2 ARG A 2 2.003 3.081 -6.001 1.00 32.45 H new ATOM 0 HB3 ARG A 2 3.130 3.149 -4.661 1.00 32.45 H new ATOM 0 HG2 ARG A 2 2.542 0.399 -5.566 1.00 51.04 H new ATOM 0 HG3 ARG A 2 3.271 1.404 -6.803 1.00 51.04 H new ATOM 0 HD2 ARG A 2 4.371 0.917 -4.006 1.00 12.02 H new ATOM 0 HD3 ARG A 2 5.001 0.242 -5.496 1.00 12.02 H new ATOM 0 HE ARG A 2 4.929 3.144 -5.601 1.00 31.14 H new ATOM 0 HH11 ARG A 2 6.706 0.362 -4.348 1.00 30.10 H new ATOM 0 HH12 ARG A 2 8.243 1.232 -4.274 1.00 30.10 H new ATOM 0 HH21 ARG A 2 6.906 4.253 -5.503 1.00 2.23 H new ATOM 0 HH22 ARG A 2 8.355 3.424 -4.925 1.00 2.23 H new ATOM 32 N GLY A 3 0.353 -0.042 -4.674 1.00 63.20 N ATOM 33 CA GLY A 3 -0.572 -0.974 -5.292 1.00 22.33 C ATOM 34 C GLY A 3 -1.546 -1.570 -4.295 1.00 74.13 C ATOM 35 O GLY A 3 -2.678 -1.903 -4.647 1.00 72.11 O ATOM 0 H GLY A 3 1.054 -0.471 -4.070 1.00 63.20 H new ATOM 0 HA2 GLY A 3 -1.128 -0.462 -6.077 1.00 22.33 H new ATOM 0 HA3 GLY A 3 -0.010 -1.776 -5.770 1.00 22.33 H new ATOM 39 N ARG A 4 -1.106 -1.706 -3.049 1.00 34.53 N ATOM 40 CA ARG A 4 -1.947 -2.269 -1.999 1.00 32.20 C ATOM 41 C ARG A 4 -3.056 -1.296 -1.611 1.00 13.15 C ATOM 42 O ARG A 4 -4.179 -1.705 -1.318 1.00 32.11 O ATOM 43 CB ARG A 4 -1.103 -2.614 -0.770 1.00 75.44 C ATOM 44 CG ARG A 4 0.035 -3.578 -1.065 1.00 10.55 C ATOM 45 CD ARG A 4 0.347 -4.455 0.138 1.00 41.22 C ATOM 46 NE ARG A 4 1.558 -5.247 -0.062 1.00 11.40 N ATOM 47 CZ ARG A 4 1.596 -6.363 -0.781 1.00 53.45 C ATOM 48 NH1 ARG A 4 0.496 -6.816 -1.367 1.00 13.42 N ATOM 49 NH2 ARG A 4 2.736 -7.028 -0.917 1.00 51.30 N ATOM 0 H ARG A 4 -0.172 -1.434 -2.741 1.00 34.53 H new ATOM 0 HA ARG A 4 -2.405 -3.180 -2.384 1.00 32.20 H new ATOM 0 HB2 ARG A 4 -0.691 -1.695 -0.353 1.00 75.44 H new ATOM 0 HB3 ARG A 4 -1.748 -3.049 -0.007 1.00 75.44 H new ATOM 0 HG2 ARG A 4 -0.230 -4.206 -1.916 1.00 10.55 H new ATOM 0 HG3 ARG A 4 0.925 -3.016 -1.348 1.00 10.55 H new ATOM 0 HD2 ARG A 4 0.465 -3.829 1.022 1.00 41.22 H new ATOM 0 HD3 ARG A 4 -0.494 -5.121 0.329 1.00 41.22 H new ATOM 0 HE ARG A 4 2.422 -4.925 0.375 1.00 11.40 H new ATOM 0 HH11 ARG A 4 -0.382 -6.307 -1.266 1.00 13.42 H new ATOM 0 HH12 ARG A 4 0.528 -7.673 -1.919 1.00 13.42 H new ATOM 0 HH21 ARG A 4 3.585 -6.682 -0.469 1.00 51.30 H new ATOM 0 HH22 ARG A 4 2.764 -7.885 -1.469 1.00 51.30 H new ATOM 63 N GLU A 5 -2.732 -0.007 -1.610 1.00 1.32 N ATOM 64 CA GLU A 5 -3.701 1.024 -1.256 1.00 22.12 C ATOM 65 C GLU A 5 -4.476 1.487 -2.486 1.00 12.22 C ATOM 66 O GLU A 5 -5.418 2.273 -2.380 1.00 41.31 O ATOM 67 CB GLU A 5 -2.996 2.216 -0.605 1.00 30.11 C ATOM 68 CG GLU A 5 -3.927 3.108 0.199 1.00 44.51 C ATOM 69 CD GLU A 5 -3.194 3.916 1.253 1.00 51.44 C ATOM 70 OE1 GLU A 5 -2.888 3.355 2.325 1.00 63.21 O ATOM 71 OE2 GLU A 5 -2.927 5.111 1.004 1.00 71.11 O ATOM 0 H GLU A 5 -1.807 0.348 -1.850 1.00 1.32 H new ATOM 0 HA GLU A 5 -4.406 0.595 -0.544 1.00 22.12 H new ATOM 0 HB2 GLU A 5 -2.205 1.847 0.049 1.00 30.11 H new ATOM 0 HB3 GLU A 5 -2.516 2.812 -1.381 1.00 30.11 H new ATOM 0 HG2 GLU A 5 -4.448 3.787 -0.477 1.00 44.51 H new ATOM 0 HG3 GLU A 5 -4.687 2.493 0.681 1.00 44.51 H new ATOM 78 N PHE A 6 -4.073 0.995 -3.652 1.00 61.33 N ATOM 79 CA PHE A 6 -4.728 1.359 -4.903 1.00 62.44 C ATOM 80 C PHE A 6 -5.799 0.337 -5.274 1.00 20.03 C ATOM 81 O PHE A 6 -6.878 0.696 -5.745 1.00 3.13 O ATOM 82 CB PHE A 6 -3.698 1.466 -6.030 1.00 53.22 C ATOM 83 CG PHE A 6 -4.310 1.715 -7.379 1.00 41.51 C ATOM 84 CD1 PHE A 6 -4.721 2.987 -7.744 1.00 2.42 C ATOM 85 CD2 PHE A 6 -4.474 0.678 -8.282 1.00 74.43 C ATOM 86 CE1 PHE A 6 -5.284 3.220 -8.985 1.00 3.44 C ATOM 87 CE2 PHE A 6 -5.036 0.905 -9.525 1.00 31.45 C ATOM 88 CZ PHE A 6 -5.442 2.177 -9.876 1.00 14.24 C ATOM 0 H PHE A 6 -3.296 0.343 -3.757 1.00 61.33 H new ATOM 0 HA PHE A 6 -5.208 2.328 -4.764 1.00 62.44 H new ATOM 0 HB2 PHE A 6 -3.003 2.273 -5.801 1.00 53.22 H new ATOM 0 HB3 PHE A 6 -3.116 0.545 -6.068 1.00 53.22 H new ATOM 0 HD1 PHE A 6 -4.600 3.806 -7.051 1.00 2.42 H new ATOM 0 HD2 PHE A 6 -4.159 -0.319 -8.012 1.00 74.43 H new ATOM 0 HE1 PHE A 6 -5.600 4.216 -9.257 1.00 3.44 H new ATOM 0 HE2 PHE A 6 -5.157 0.088 -10.221 1.00 31.45 H new ATOM 0 HZ PHE A 6 -5.882 2.356 -10.846 1.00 14.24 H new ATOM 98 N MET A 7 -5.492 -0.938 -5.058 1.00 11.14 N ATOM 99 CA MET A 7 -6.428 -2.012 -5.368 1.00 34.11 C ATOM 100 C MET A 7 -7.746 -1.816 -4.625 1.00 31.42 C ATOM 101 O MET A 7 -8.823 -1.932 -5.210 1.00 63.41 O ATOM 102 CB MET A 7 -5.821 -3.368 -5.004 1.00 23.21 C ATOM 103 CG MET A 7 -5.327 -3.447 -3.569 1.00 23.15 C ATOM 104 SD MET A 7 -4.380 -4.946 -3.241 1.00 72.52 S ATOM 105 CE MET A 7 -5.693 -6.092 -2.828 1.00 74.43 C ATOM 0 H MET A 7 -4.603 -1.252 -4.670 1.00 11.14 H new ATOM 0 HA MET A 7 -6.628 -1.988 -6.439 1.00 34.11 H new ATOM 0 HB2 MET A 7 -6.567 -4.146 -5.166 1.00 23.21 H new ATOM 0 HB3 MET A 7 -4.990 -3.578 -5.678 1.00 23.21 H new ATOM 0 HG2 MET A 7 -4.708 -2.576 -3.354 1.00 23.15 H new ATOM 0 HG3 MET A 7 -6.181 -3.406 -2.892 1.00 23.15 H new ATOM 0 HE1 MET A 7 -5.265 -7.068 -2.599 1.00 74.43 H new ATOM 0 HE2 MET A 7 -6.239 -5.723 -1.960 1.00 74.43 H new ATOM 0 HE3 MET A 7 -6.375 -6.184 -3.673 1.00 74.43 H new ATOM 115 N SER A 8 -7.653 -1.519 -3.333 1.00 32.34 N ATOM 116 CA SER A 8 -8.838 -1.312 -2.509 1.00 14.41 C ATOM 117 C SER A 8 -9.571 -0.038 -2.922 1.00 22.51 C ATOM 118 O SER A 8 -10.778 -0.053 -3.158 1.00 41.12 O ATOM 119 CB SER A 8 -8.451 -1.234 -1.031 1.00 11.11 C ATOM 120 OG SER A 8 -9.599 -1.124 -0.208 1.00 14.32 O ATOM 0 H SER A 8 -6.769 -1.416 -2.834 1.00 32.34 H new ATOM 0 HA SER A 8 -9.506 -2.160 -2.658 1.00 14.41 H new ATOM 0 HB2 SER A 8 -7.884 -2.123 -0.753 1.00 11.11 H new ATOM 0 HB3 SER A 8 -7.799 -0.376 -0.867 1.00 11.11 H new ATOM 0 HG SER A 8 -9.963 -0.216 -0.274 1.00 14.32 H new ATOM 126 N ASN A 9 -8.830 1.062 -3.007 1.00 20.25 N ATOM 127 CA ASN A 9 -9.408 2.345 -3.390 1.00 61.43 C ATOM 128 C ASN A 9 -10.080 2.251 -4.757 1.00 13.33 C ATOM 129 O ASN A 9 -11.120 2.868 -4.993 1.00 11.14 O ATOM 130 CB ASN A 9 -8.327 3.428 -3.414 1.00 74.41 C ATOM 131 CG ASN A 9 -8.879 4.786 -3.803 1.00 23.14 C ATOM 132 OD1 ASN A 9 -9.828 5.280 -3.194 1.00 71.02 O ATOM 133 ND2 ASN A 9 -8.284 5.396 -4.821 1.00 1.41 N ATOM 0 H ASN A 9 -7.828 1.091 -2.816 1.00 20.25 H new ATOM 0 HA ASN A 9 -10.163 2.611 -2.650 1.00 61.43 H new ATOM 0 HB2 ASN A 9 -7.862 3.496 -2.430 1.00 74.41 H new ATOM 0 HB3 ASN A 9 -7.545 3.142 -4.117 1.00 74.41 H new ATOM 0 HD21 ASN A 9 -8.610 6.312 -5.128 1.00 1.41 H new ATOM 0 HD22 ASN A 9 -7.500 4.948 -5.296 1.00 1.41 H new ATOM 140 N LEU A 10 -9.480 1.476 -5.653 1.00 55.12 N ATOM 141 CA LEU A 10 -10.021 1.301 -6.997 1.00 31.32 C ATOM 142 C LEU A 10 -11.505 0.952 -6.945 1.00 71.14 C ATOM 143 O LEU A 10 -12.349 1.710 -7.424 1.00 32.30 O ATOM 144 CB LEU A 10 -9.253 0.205 -7.738 1.00 33.53 C ATOM 145 CG LEU A 10 -9.516 0.100 -9.240 1.00 62.44 C ATOM 146 CD1 LEU A 10 -8.642 1.082 -10.005 1.00 12.12 C ATOM 147 CD2 LEU A 10 -9.274 -1.322 -9.726 1.00 64.01 C ATOM 0 H LEU A 10 -8.619 0.959 -5.474 1.00 55.12 H new ATOM 0 HA LEU A 10 -9.907 2.243 -7.534 1.00 31.32 H new ATOM 0 HB2 LEU A 10 -8.186 0.371 -7.587 1.00 33.53 H new ATOM 0 HB3 LEU A 10 -9.495 -0.754 -7.279 1.00 33.53 H new ATOM 0 HG LEU A 10 -10.560 0.353 -9.425 1.00 62.44 H new ATOM 0 HD11 LEU A 10 -8.843 0.993 -11.073 1.00 12.12 H new ATOM 0 HD12 LEU A 10 -8.864 2.098 -9.678 1.00 12.12 H new ATOM 0 HD13 LEU A 10 -7.592 0.860 -9.814 1.00 12.12 H new ATOM 0 HD21 LEU A 10 -9.466 -1.378 -10.797 1.00 64.01 H new ATOM 0 HD22 LEU A 10 -8.240 -1.603 -9.528 1.00 64.01 H new ATOM 0 HD23 LEU A 10 -9.943 -2.005 -9.201 1.00 64.01 H new ATOM 159 N LYS A 11 -11.817 -0.199 -6.360 1.00 31.22 N ATOM 160 CA LYS A 11 -13.199 -0.648 -6.242 1.00 32.24 C ATOM 161 C LYS A 11 -14.049 0.391 -5.517 1.00 62.10 C ATOM 162 O LYS A 11 -15.231 0.557 -5.817 1.00 4.22 O ATOM 163 CB LYS A 11 -13.261 -1.983 -5.496 1.00 35.21 C ATOM 164 CG LYS A 11 -12.867 -3.176 -6.350 1.00 12.22 C ATOM 165 CD LYS A 11 -11.393 -3.509 -6.196 1.00 4.22 C ATOM 166 CE LYS A 11 -11.185 -4.976 -5.852 1.00 54.11 C ATOM 167 NZ LYS A 11 -10.908 -5.796 -7.064 1.00 51.40 N ATOM 0 H LYS A 11 -11.131 -0.839 -5.960 1.00 31.22 H new ATOM 0 HA LYS A 11 -13.598 -0.781 -7.247 1.00 32.24 H new ATOM 0 HB2 LYS A 11 -12.604 -1.935 -4.628 1.00 35.21 H new ATOM 0 HB3 LYS A 11 -14.273 -2.134 -5.121 1.00 35.21 H new ATOM 0 HG2 LYS A 11 -13.468 -4.041 -6.068 1.00 12.22 H new ATOM 0 HG3 LYS A 11 -13.086 -2.964 -7.397 1.00 12.22 H new ATOM 0 HD2 LYS A 11 -10.867 -3.273 -7.121 1.00 4.22 H new ATOM 0 HD3 LYS A 11 -10.958 -2.886 -5.415 1.00 4.22 H new ATOM 0 HE2 LYS A 11 -10.355 -5.071 -5.152 1.00 54.11 H new ATOM 0 HE3 LYS A 11 -12.072 -5.360 -5.348 1.00 54.11 H new ATOM 0 HZ1 LYS A 11 -10.772 -6.789 -6.787 1.00 51.40 H new ATOM 0 HZ2 LYS A 11 -11.711 -5.726 -7.721 1.00 51.40 H new ATOM 0 HZ3 LYS A 11 -10.047 -5.446 -7.531 1.00 51.40 H new ATOM 181 N GLU A 12 -13.438 1.088 -4.564 1.00 30.11 N ATOM 182 CA GLU A 12 -14.140 2.111 -3.798 1.00 2.20 C ATOM 183 C GLU A 12 -14.552 3.275 -4.695 1.00 10.02 C ATOM 184 O GLU A 12 -15.559 3.938 -4.447 1.00 54.25 O ATOM 185 CB GLU A 12 -13.257 2.620 -2.657 1.00 12.55 C ATOM 186 CG GLU A 12 -13.040 1.599 -1.553 1.00 14.14 C ATOM 187 CD GLU A 12 -12.153 2.122 -0.440 1.00 2.20 C ATOM 188 OE1 GLU A 12 -12.581 3.056 0.270 1.00 33.25 O ATOM 189 OE2 GLU A 12 -11.031 1.599 -0.280 1.00 24.13 O ATOM 0 H GLU A 12 -12.460 0.963 -4.304 1.00 30.11 H new ATOM 0 HA GLU A 12 -15.040 1.662 -3.379 1.00 2.20 H new ATOM 0 HB2 GLU A 12 -12.289 2.916 -3.062 1.00 12.55 H new ATOM 0 HB3 GLU A 12 -13.710 3.514 -2.229 1.00 12.55 H new ATOM 0 HG2 GLU A 12 -14.005 1.309 -1.137 1.00 14.14 H new ATOM 0 HG3 GLU A 12 -12.592 0.700 -1.977 1.00 14.14 H new ATOM 196 N LYS A 13 -13.765 3.518 -5.738 1.00 34.13 N ATOM 197 CA LYS A 13 -14.047 4.600 -6.673 1.00 42.42 C ATOM 198 C LYS A 13 -14.931 4.115 -7.817 1.00 73.31 C ATOM 199 O LYS A 13 -15.832 4.826 -8.264 1.00 42.33 O ATOM 200 CB LYS A 13 -12.741 5.172 -7.231 1.00 54.11 C ATOM 201 CG LYS A 13 -12.745 6.686 -7.356 1.00 62.22 C ATOM 202 CD LYS A 13 -11.545 7.306 -6.659 1.00 34.42 C ATOM 203 CE LYS A 13 -11.218 8.678 -7.227 1.00 63.34 C ATOM 204 NZ LYS A 13 -11.288 9.741 -6.187 1.00 30.43 N ATOM 0 H LYS A 13 -12.927 2.980 -5.957 1.00 34.13 H new ATOM 0 HA LYS A 13 -14.579 5.383 -6.133 1.00 42.42 H new ATOM 0 HB2 LYS A 13 -11.917 4.871 -6.584 1.00 54.11 H new ATOM 0 HB3 LYS A 13 -12.552 4.735 -8.212 1.00 54.11 H new ATOM 0 HG2 LYS A 13 -12.739 6.965 -8.410 1.00 62.22 H new ATOM 0 HG3 LYS A 13 -13.663 7.085 -6.926 1.00 62.22 H new ATOM 0 HD2 LYS A 13 -11.747 7.392 -5.591 1.00 34.42 H new ATOM 0 HD3 LYS A 13 -10.681 6.651 -6.768 1.00 34.42 H new ATOM 0 HE2 LYS A 13 -10.219 8.662 -7.663 1.00 63.34 H new ATOM 0 HE3 LYS A 13 -11.913 8.912 -8.033 1.00 63.34 H new ATOM 0 HZ1 LYS A 13 -11.059 10.661 -6.615 1.00 30.43 H new ATOM 0 HZ2 LYS A 13 -12.248 9.774 -5.789 1.00 30.43 H new ATOM 0 HZ3 LYS A 13 -10.606 9.532 -5.430 1.00 30.43 H new ATOM 218 N LEU A 14 -14.670 2.899 -8.286 1.00 13.43 N ATOM 219 CA LEU A 14 -15.444 2.318 -9.377 1.00 71.30 C ATOM 220 C LEU A 14 -16.936 2.346 -9.062 1.00 13.10 C ATOM 221 O LEU A 14 -17.769 2.455 -9.962 1.00 61.20 O ATOM 222 CB LEU A 14 -14.994 0.879 -9.638 1.00 4.33 C ATOM 223 CG LEU A 14 -13.552 0.704 -10.115 1.00 64.32 C ATOM 224 CD1 LEU A 14 -13.041 -0.687 -9.772 1.00 73.20 C ATOM 225 CD2 LEU A 14 -13.451 0.956 -11.612 1.00 51.35 C ATOM 0 H LEU A 14 -13.929 2.297 -7.928 1.00 13.43 H new ATOM 0 HA LEU A 14 -15.269 2.916 -10.272 1.00 71.30 H new ATOM 0 HB2 LEU A 14 -15.124 0.306 -8.720 1.00 4.33 H new ATOM 0 HB3 LEU A 14 -15.658 0.441 -10.383 1.00 4.33 H new ATOM 0 HG LEU A 14 -12.929 1.435 -9.600 1.00 64.32 H new ATOM 0 HD11 LEU A 14 -12.013 -0.793 -10.119 1.00 73.20 H new ATOM 0 HD12 LEU A 14 -13.076 -0.831 -8.692 1.00 73.20 H new ATOM 0 HD13 LEU A 14 -13.667 -1.435 -10.258 1.00 73.20 H new ATOM 0 HD21 LEU A 14 -12.418 0.827 -11.934 1.00 51.35 H new ATOM 0 HD22 LEU A 14 -14.088 0.249 -12.144 1.00 51.35 H new ATOM 0 HD23 LEU A 14 -13.775 1.973 -11.832 1.00 51.35 H new ATOM 237 N SER A 15 -17.267 2.250 -7.778 1.00 62.31 N ATOM 238 CA SER A 15 -18.659 2.263 -7.344 1.00 62.21 C ATOM 239 C SER A 15 -19.302 3.618 -7.621 1.00 43.34 C ATOM 240 O SER A 15 -20.522 3.728 -7.733 1.00 1.24 O ATOM 241 CB SER A 15 -18.753 1.937 -5.852 1.00 71.44 C ATOM 242 OG SER A 15 -19.947 2.455 -5.291 1.00 44.04 O ATOM 0 H SER A 15 -16.590 2.162 -7.020 1.00 62.31 H new ATOM 0 HA SER A 15 -19.197 1.503 -7.910 1.00 62.21 H new ATOM 0 HB2 SER A 15 -18.719 0.857 -5.710 1.00 71.44 H new ATOM 0 HB3 SER A 15 -17.892 2.354 -5.330 1.00 71.44 H new ATOM 0 HG SER A 15 -19.984 2.232 -4.337 1.00 44.04 H new ATOM 248 N GLY A 16 -18.469 4.650 -7.732 1.00 75.50 N ATOM 249 CA GLY A 16 -18.974 5.985 -7.995 1.00 64.31 C ATOM 250 C GLY A 16 -18.700 6.438 -9.415 1.00 51.24 C ATOM 251 O GLY A 16 -19.489 7.180 -10.001 1.00 32.11 O ATOM 0 H GLY A 16 -17.455 4.585 -7.644 1.00 75.50 H new ATOM 0 HA2 GLY A 16 -20.048 6.007 -7.811 1.00 64.31 H new ATOM 0 HA3 GLY A 16 -18.517 6.687 -7.298 1.00 64.31 H new ATOM 255 N VAL A 17 -17.578 5.993 -9.971 1.00 44.33 N ATOM 256 CA VAL A 17 -17.201 6.358 -11.332 1.00 13.42 C ATOM 257 C VAL A 17 -18.304 6.001 -12.322 1.00 14.43 C ATOM 258 O VAL A 17 -18.473 6.663 -13.346 1.00 51.21 O ATOM 259 CB VAL A 17 -15.897 5.660 -11.760 1.00 2.31 C ATOM 260 CG1 VAL A 17 -16.184 4.252 -12.259 1.00 45.43 C ATOM 261 CG2 VAL A 17 -15.181 6.477 -12.825 1.00 4.13 C ATOM 0 H VAL A 17 -16.914 5.379 -9.500 1.00 44.33 H new ATOM 0 HA VAL A 17 -17.046 7.437 -11.339 1.00 13.42 H new ATOM 0 HB VAL A 17 -15.243 5.585 -10.891 1.00 2.31 H new ATOM 0 HG11 VAL A 17 -15.251 3.774 -12.557 1.00 45.43 H new ATOM 0 HG12 VAL A 17 -16.650 3.672 -11.463 1.00 45.43 H new ATOM 0 HG13 VAL A 17 -16.857 4.300 -13.115 1.00 45.43 H new ATOM 0 HG21 VAL A 17 -14.261 5.969 -13.116 1.00 4.13 H new ATOM 0 HG22 VAL A 17 -15.827 6.585 -13.696 1.00 4.13 H new ATOM 0 HG23 VAL A 17 -14.941 7.463 -12.427 1.00 4.13 H new ATOM 271 N LYS A 18 -19.055 4.950 -12.009 1.00 42.31 N ATOM 272 CA LYS A 18 -20.144 4.504 -12.869 1.00 53.43 C ATOM 273 C LYS A 18 -21.264 5.540 -12.911 1.00 25.03 C ATOM 274 O LYS A 18 -22.120 5.506 -13.793 1.00 71.54 O ATOM 275 CB LYS A 18 -20.694 3.163 -12.378 1.00 2.45 C ATOM 276 CG LYS A 18 -21.927 2.698 -13.132 1.00 13.12 C ATOM 277 CD LYS A 18 -22.422 1.357 -12.617 1.00 75.24 C ATOM 278 CE LYS A 18 -23.163 1.505 -11.297 1.00 4.00 C ATOM 279 NZ LYS A 18 -23.567 0.186 -10.737 1.00 33.12 N ATOM 0 H LYS A 18 -18.929 4.391 -11.165 1.00 42.31 H new ATOM 0 HA LYS A 18 -19.749 4.380 -13.877 1.00 53.43 H new ATOM 0 HB2 LYS A 18 -19.916 2.405 -12.469 1.00 2.45 H new ATOM 0 HB3 LYS A 18 -20.936 3.245 -11.318 1.00 2.45 H new ATOM 0 HG2 LYS A 18 -22.718 3.442 -13.032 1.00 13.12 H new ATOM 0 HG3 LYS A 18 -21.697 2.618 -14.194 1.00 13.12 H new ATOM 0 HD2 LYS A 18 -23.082 0.903 -13.357 1.00 75.24 H new ATOM 0 HD3 LYS A 18 -21.576 0.682 -12.487 1.00 75.24 H new ATOM 0 HE2 LYS A 18 -22.527 2.025 -10.580 1.00 4.00 H new ATOM 0 HE3 LYS A 18 -24.048 2.123 -11.445 1.00 4.00 H new ATOM 0 HZ1 LYS A 18 -24.069 0.330 -9.838 1.00 33.12 H new ATOM 0 HZ2 LYS A 18 -24.194 -0.299 -11.410 1.00 33.12 H new ATOM 0 HZ3 LYS A 18 -22.720 -0.395 -10.572 1.00 33.12 H new ATOM 293 N GLU A 19 -21.248 6.460 -11.951 1.00 52.13 N ATOM 294 CA GLU A 19 -22.262 7.505 -11.880 1.00 54.42 C ATOM 295 C GLU A 19 -22.219 8.391 -13.122 1.00 70.12 C ATOM 296 O GLU A 19 -23.247 8.661 -13.743 1.00 75.51 O ATOM 297 CB GLU A 19 -22.061 8.358 -10.625 1.00 61.35 C ATOM 298 CG GLU A 19 -22.996 9.553 -10.545 1.00 31.53 C ATOM 299 CD GLU A 19 -22.684 10.459 -9.370 1.00 50.31 C ATOM 300 OE1 GLU A 19 -21.619 11.111 -9.389 1.00 70.14 O ATOM 301 OE2 GLU A 19 -23.506 10.517 -8.431 1.00 42.23 O ATOM 0 H GLU A 19 -20.545 6.503 -11.213 1.00 52.13 H new ATOM 0 HA GLU A 19 -23.239 7.024 -11.831 1.00 54.42 H new ATOM 0 HB2 GLU A 19 -22.207 7.733 -9.744 1.00 61.35 H new ATOM 0 HB3 GLU A 19 -21.030 8.711 -10.597 1.00 61.35 H new ATOM 0 HG2 GLU A 19 -22.927 10.126 -11.470 1.00 31.53 H new ATOM 0 HG3 GLU A 19 -24.024 9.201 -10.464 1.00 31.53 H new ATOM 308 N LYS A 20 -21.021 8.841 -13.479 1.00 1.42 N ATOM 309 CA LYS A 20 -20.841 9.696 -14.646 1.00 63.04 C ATOM 310 C LYS A 20 -20.397 8.879 -15.856 1.00 34.34 C ATOM 311 O LYS A 20 -20.717 9.216 -16.995 1.00 45.42 O ATOM 312 CB LYS A 20 -19.811 10.788 -14.350 1.00 44.33 C ATOM 313 CG LYS A 20 -20.009 11.463 -13.004 1.00 54.12 C ATOM 314 CD LYS A 20 -20.070 12.975 -13.142 1.00 0.11 C ATOM 315 CE LYS A 20 -18.698 13.564 -13.431 1.00 24.11 C ATOM 316 NZ LYS A 20 -18.790 14.950 -13.968 1.00 74.30 N ATOM 0 H LYS A 20 -20.160 8.627 -12.976 1.00 1.42 H new ATOM 0 HA LYS A 20 -21.800 10.161 -14.875 1.00 63.04 H new ATOM 0 HB2 LYS A 20 -18.812 10.353 -14.385 1.00 44.33 H new ATOM 0 HB3 LYS A 20 -19.858 11.542 -15.136 1.00 44.33 H new ATOM 0 HG2 LYS A 20 -20.930 11.101 -12.546 1.00 54.12 H new ATOM 0 HG3 LYS A 20 -19.192 11.190 -12.336 1.00 54.12 H new ATOM 0 HD2 LYS A 20 -20.758 13.241 -13.945 1.00 0.11 H new ATOM 0 HD3 LYS A 20 -20.468 13.409 -12.225 1.00 0.11 H new ATOM 0 HE2 LYS A 20 -18.105 13.568 -12.517 1.00 24.11 H new ATOM 0 HE3 LYS A 20 -18.175 12.931 -14.148 1.00 24.11 H new ATOM 0 HZ1 LYS A 20 -17.834 15.315 -14.152 1.00 74.30 H new ATOM 0 HZ2 LYS A 20 -19.334 14.944 -14.854 1.00 74.30 H new ATOM 0 HZ3 LYS A 20 -19.266 15.560 -13.274 1.00 74.30 H new ATOM 330 N MET A 21 -19.662 7.802 -15.599 1.00 43.10 N ATOM 331 CA MET A 21 -19.177 6.936 -16.667 1.00 75.53 C ATOM 332 C MET A 21 -20.341 6.318 -17.436 1.00 53.11 C ATOM 333 O MET A 21 -20.628 6.709 -18.568 1.00 34.21 O ATOM 334 CB MET A 21 -18.287 5.832 -16.094 1.00 31.44 C ATOM 335 CG MET A 21 -17.989 4.716 -17.082 1.00 35.20 C ATOM 336 SD MET A 21 -16.994 3.397 -16.361 1.00 64.22 S ATOM 337 CE MET A 21 -18.202 2.079 -16.255 1.00 14.42 C ATOM 0 H MET A 21 -19.389 7.508 -14.661 1.00 43.10 H new ATOM 0 HA MET A 21 -18.591 7.544 -17.356 1.00 75.53 H new ATOM 0 HB2 MET A 21 -17.347 6.271 -15.761 1.00 31.44 H new ATOM 0 HB3 MET A 21 -18.770 5.407 -15.214 1.00 31.44 H new ATOM 0 HG2 MET A 21 -18.928 4.299 -17.447 1.00 35.20 H new ATOM 0 HG3 MET A 21 -17.467 5.130 -17.945 1.00 35.20 H new ATOM 0 HE1 MET A 21 -17.736 1.192 -15.827 1.00 14.42 H new ATOM 0 HE2 MET A 21 -19.031 2.395 -15.622 1.00 14.42 H new ATOM 0 HE3 MET A 21 -18.576 1.847 -17.252 1.00 14.42 H new ATOM 347 N LYS A 22 -21.008 5.351 -16.815 1.00 15.41 N ATOM 348 CA LYS A 22 -22.142 4.680 -17.440 1.00 20.14 C ATOM 349 C LYS A 22 -23.151 5.694 -17.969 1.00 0.12 C ATOM 350 O LYS A 22 -23.863 5.428 -18.936 1.00 32.01 O ATOM 351 CB LYS A 22 -22.822 3.743 -16.438 1.00 4.50 C ATOM 352 CG LYS A 22 -22.606 2.271 -16.740 1.00 32.54 C ATOM 353 CD LYS A 22 -23.773 1.426 -16.256 1.00 22.24 C ATOM 354 CE LYS A 22 -23.355 -0.017 -16.016 1.00 3.11 C ATOM 355 NZ LYS A 22 -24.426 -0.800 -15.340 1.00 51.12 N ATOM 0 H LYS A 22 -20.783 5.014 -15.879 1.00 15.41 H new ATOM 0 HA LYS A 22 -21.768 4.095 -18.280 1.00 20.14 H new ATOM 0 HB2 LYS A 22 -22.446 3.959 -15.438 1.00 4.50 H new ATOM 0 HB3 LYS A 22 -23.892 3.950 -16.428 1.00 4.50 H new ATOM 0 HG2 LYS A 22 -22.477 2.134 -17.814 1.00 32.54 H new ATOM 0 HG3 LYS A 22 -21.687 1.932 -16.262 1.00 32.54 H new ATOM 0 HD2 LYS A 22 -24.172 1.849 -15.334 1.00 22.24 H new ATOM 0 HD3 LYS A 22 -24.575 1.456 -16.993 1.00 22.24 H new ATOM 0 HE2 LYS A 22 -23.108 -0.487 -16.968 1.00 3.11 H new ATOM 0 HE3 LYS A 22 -22.451 -0.037 -15.407 1.00 3.11 H new ATOM 0 HZ1 LYS A 22 -24.102 -1.778 -15.195 1.00 51.12 H new ATOM 0 HZ2 LYS A 22 -24.644 -0.367 -14.420 1.00 51.12 H new ATOM 0 HZ3 LYS A 22 -25.281 -0.803 -15.933 1.00 51.12 H new ATOM 369 N ASN A 23 -23.205 6.858 -17.329 1.00 21.31 N ATOM 370 CA ASN A 23 -24.126 7.912 -17.736 1.00 53.14 C ATOM 371 C ASN A 23 -23.688 8.537 -19.058 1.00 20.15 C ATOM 372 O ASN A 23 -24.473 8.633 -20.001 1.00 65.32 O ATOM 373 CB ASN A 23 -24.212 8.990 -16.654 1.00 33.44 C ATOM 374 CG ASN A 23 -25.312 9.997 -16.927 1.00 10.42 C ATOM 375 OD1 ASN A 23 -25.505 10.430 -18.063 1.00 63.33 O ATOM 376 ND2 ASN A 23 -26.039 10.377 -15.883 1.00 35.24 N ATOM 0 H ASN A 23 -22.622 7.095 -16.527 1.00 21.31 H new ATOM 0 HA ASN A 23 -25.111 7.466 -17.874 1.00 53.14 H new ATOM 0 HB2 ASN A 23 -24.387 8.518 -15.688 1.00 33.44 H new ATOM 0 HB3 ASN A 23 -23.256 9.510 -16.586 1.00 33.44 H new ATOM 0 HD21 ASN A 23 -26.792 11.054 -16.005 1.00 35.24 H new ATOM 0 HD22 ASN A 23 -25.844 9.992 -14.959 1.00 35.24 H new ATOM 383 N SER A 24 -22.429 8.960 -19.117 1.00 33.10 N ATOM 384 CA SER A 24 -21.887 9.578 -20.321 1.00 1.51 C ATOM 385 C SER A 24 -21.169 8.547 -21.186 1.00 21.45 C ATOM 386 O SER A 24 -20.288 8.887 -21.973 1.00 51.53 O ATOM 387 CB SER A 24 -20.924 10.708 -19.950 1.00 52.20 C ATOM 388 OG SER A 24 -20.882 11.696 -20.965 1.00 64.24 O ATOM 0 H SER A 24 -21.766 8.886 -18.345 1.00 33.10 H new ATOM 0 HA SER A 24 -22.718 9.990 -20.893 1.00 1.51 H new ATOM 0 HB2 SER A 24 -21.236 11.162 -19.009 1.00 52.20 H new ATOM 0 HB3 SER A 24 -19.925 10.302 -19.792 1.00 52.20 H new ATOM 0 HG SER A 24 -20.261 12.408 -20.703 1.00 64.24 H new TER 394 SER A 24