USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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 Set 1.1: A 10 TYR OH : rot -73:sc= 0.0965 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.31 X(o=-0.21,f=-0.0005) USER MOD Single : A 3 ASN : amide:sc= -0.406 X(o=-0.41,f=-0.82) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.932 K(o=-0.93,f=-2.5!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N ASN A 3 -17.416 -0.523 -1.257 1.00 10.00 N ATOM 22 CA ASN A 3 -17.107 0.395 -2.400 1.00 10.00 C ATOM 23 C ASN A 3 -16.190 1.548 -1.955 1.00 10.00 C ATOM 24 O ASN A 3 -15.285 1.930 -2.670 1.00 10.00 O ATOM 25 CB ASN A 3 -18.468 0.931 -2.878 1.00 10.00 C ATOM 26 CG ASN A 3 -19.277 1.486 -1.696 1.00 10.00 C ATOM 27 OD1 ASN A 3 -19.910 0.741 -0.973 1.00 10.00 O ATOM 28 ND2 ASN A 3 -19.284 2.772 -1.471 1.00 10.00 N ATOM 0 HA ASN A 3 -16.575 -0.126 -3.196 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.316 1.714 -3.621 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -19.028 0.133 -3.366 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -19.820 3.150 -0.690 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -18.754 3.399 -2.076 1.00 10.00 H new ATOM 35 N TYR A 4 -16.418 2.109 -0.790 1.00 10.00 N ATOM 36 CA TYR A 4 -15.556 3.237 -0.319 1.00 10.00 C ATOM 37 C TYR A 4 -14.595 2.751 0.777 1.00 10.00 C ATOM 38 O TYR A 4 -13.398 2.952 0.696 1.00 10.00 O ATOM 39 CB TYR A 4 -16.538 4.283 0.231 1.00 10.00 C ATOM 40 CG TYR A 4 -15.815 5.249 1.144 1.00 10.00 C ATOM 41 CD1 TYR A 4 -14.919 6.184 0.610 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.038 5.204 2.526 1.00 10.00 C ATOM 43 CE1 TYR A 4 -14.250 7.074 1.458 1.00 10.00 C ATOM 44 CE2 TYR A 4 -15.369 6.095 3.373 1.00 10.00 C ATOM 45 CZ TYR A 4 -14.474 7.030 2.838 1.00 10.00 C ATOM 46 OH TYR A 4 -13.812 7.908 3.672 1.00 10.00 O ATOM 0 H TYR A 4 -17.162 1.834 -0.148 1.00 10.00 H new ATOM 0 HA TYR A 4 -14.935 3.647 -1.115 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.001 4.827 -0.593 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.341 3.787 0.777 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -14.745 6.218 -0.455 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.727 4.481 2.938 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -13.560 7.796 1.046 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.543 6.062 4.438 1.00 10.00 H new ATOM 0 HH TYR A 4 -14.082 7.745 4.600 1.00 10.00 H new ATOM 56 N VAL A 5 -15.116 2.117 1.800 1.00 10.00 N ATOM 57 CA VAL A 5 -14.240 1.621 2.909 1.00 10.00 C ATOM 58 C VAL A 5 -13.262 0.566 2.381 1.00 10.00 C ATOM 59 O VAL A 5 -12.091 0.577 2.706 1.00 10.00 O ATOM 60 CB VAL A 5 -15.194 1.010 3.947 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.399 0.563 5.175 1.00 10.00 C ATOM 62 CG2 VAL A 5 -16.233 2.052 4.375 1.00 10.00 C ATOM 0 H VAL A 5 -16.110 1.921 1.915 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.639 2.420 3.343 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.699 0.152 3.503 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.078 0.130 5.910 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.661 -0.183 4.879 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.891 1.423 5.612 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -16.907 1.613 5.111 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.727 2.912 4.814 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -16.806 2.373 3.505 1.00 10.00 H new ATOM 72 N LEU A 6 -13.739 -0.338 1.565 1.00 10.00 N ATOM 73 CA LEU A 6 -12.848 -1.402 0.997 1.00 10.00 C ATOM 74 C LEU A 6 -11.702 -0.767 0.206 1.00 10.00 C ATOM 75 O LEU A 6 -10.558 -1.166 0.324 1.00 10.00 O ATOM 76 CB LEU A 6 -13.746 -2.228 0.070 1.00 10.00 C ATOM 77 CG LEU A 6 -14.253 -3.470 0.808 1.00 10.00 C ATOM 78 CD1 LEU A 6 -15.167 -3.050 1.962 1.00 10.00 C ATOM 79 CD2 LEU A 6 -15.037 -4.354 -0.166 1.00 10.00 C ATOM 0 H LEU A 6 -14.712 -0.388 1.264 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.396 -2.016 1.776 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.589 -1.625 -0.267 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.191 -2.524 -0.820 1.00 10.00 H new ATOM 0 HG LEU A 6 -13.403 -4.025 1.206 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -15.525 -3.937 2.484 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -14.610 -2.420 2.656 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -16.017 -2.493 1.569 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -15.399 -5.239 0.357 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -15.884 -3.795 -0.563 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -14.386 -4.658 -0.986 1.00 10.00 H new ATOM 91 N ASP A 7 -12.008 0.221 -0.595 1.00 10.00 N ATOM 92 CA ASP A 7 -10.950 0.905 -1.402 1.00 10.00 C ATOM 93 C ASP A 7 -9.906 1.548 -0.479 1.00 10.00 C ATOM 94 O ASP A 7 -8.722 1.518 -0.756 1.00 10.00 O ATOM 95 CB ASP A 7 -11.692 1.977 -2.209 1.00 10.00 C ATOM 96 CG ASP A 7 -11.985 1.448 -3.614 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.840 0.586 -3.738 1.00 10.00 O ATOM 98 OD2 ASP A 7 -11.346 1.912 -4.543 1.00 10.00 O ATOM 0 H ASP A 7 -12.951 0.586 -0.726 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.413 0.210 -2.048 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -12.623 2.245 -1.709 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -11.090 2.884 -2.269 1.00 10.00 H new ATOM 103 N LEU A 8 -10.340 2.122 0.619 1.00 10.00 N ATOM 104 CA LEU A 8 -9.378 2.763 1.571 1.00 10.00 C ATOM 105 C LEU A 8 -8.521 1.694 2.267 1.00 10.00 C ATOM 106 O LEU A 8 -7.350 1.904 2.523 1.00 10.00 O ATOM 107 CB LEU A 8 -10.252 3.501 2.593 1.00 10.00 C ATOM 108 CG LEU A 8 -10.274 4.998 2.269 1.00 10.00 C ATOM 109 CD1 LEU A 8 -11.160 5.248 1.046 1.00 10.00 C ATOM 110 CD2 LEU A 8 -10.835 5.768 3.467 1.00 10.00 C ATOM 0 H LEU A 8 -11.320 2.174 0.897 1.00 10.00 H new ATOM 0 HA LEU A 8 -8.690 3.439 1.063 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -11.266 3.100 2.575 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -9.864 3.343 3.599 1.00 10.00 H new ATOM 0 HG LEU A 8 -9.260 5.337 2.056 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -11.173 6.314 0.818 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -10.764 4.699 0.192 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -12.174 4.909 1.256 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -10.852 6.834 3.239 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.848 5.426 3.677 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.205 5.593 4.339 1.00 10.00 H new ATOM 122 N ILE A 9 -9.094 0.551 2.569 1.00 10.00 N ATOM 123 CA ILE A 9 -8.310 -0.534 3.242 1.00 10.00 C ATOM 124 C ILE A 9 -7.139 -0.965 2.349 1.00 10.00 C ATOM 125 O ILE A 9 -6.006 -1.021 2.791 1.00 10.00 O ATOM 126 CB ILE A 9 -9.303 -1.688 3.449 1.00 10.00 C ATOM 127 CG1 ILE A 9 -10.268 -1.339 4.593 1.00 10.00 C ATOM 128 CG2 ILE A 9 -8.545 -2.977 3.793 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.506 -1.263 5.922 1.00 10.00 C ATOM 0 H ILE A 9 -10.070 0.324 2.378 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.880 -0.209 4.189 1.00 10.00 H new ATOM 0 HB ILE A 9 -9.868 -1.840 2.529 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.756 -0.386 4.390 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -11.054 -2.091 4.658 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -9.257 -3.790 3.938 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -7.867 -3.229 2.977 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -7.972 -2.829 4.708 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.200 -1.015 6.725 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.040 -2.226 6.130 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.737 -0.494 5.857 1.00 10.00 H new ATOM 141 N TYR A 10 -7.398 -1.258 1.094 1.00 10.00 N ATOM 142 CA TYR A 10 -6.281 -1.667 0.189 1.00 10.00 C ATOM 143 C TYR A 10 -5.379 -0.464 -0.108 1.00 10.00 C ATOM 144 O TYR A 10 -4.214 -0.623 -0.415 1.00 10.00 O ATOM 145 CB TYR A 10 -6.928 -2.193 -1.092 1.00 10.00 C ATOM 146 CG TYR A 10 -5.979 -3.179 -1.730 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.952 -4.509 -1.290 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.110 -2.759 -2.744 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.059 -5.418 -1.867 1.00 10.00 C ATOM 150 CE2 TYR A 10 -4.217 -3.670 -3.320 1.00 10.00 C ATOM 151 CZ TYR A 10 -4.192 -4.999 -2.883 1.00 10.00 C ATOM 152 OH TYR A 10 -3.311 -5.897 -3.450 1.00 10.00 O ATOM 0 H TYR A 10 -8.323 -1.231 0.665 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.656 -2.434 0.647 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.880 -2.673 -0.867 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.139 -1.371 -1.776 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.620 -4.832 -0.506 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.129 -1.733 -3.081 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.038 -6.443 -1.529 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.547 -3.347 -4.103 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.587 -6.089 -2.818 1.00 10.00 H new ATOM 162 N SER A 11 -5.894 0.740 0.009 1.00 10.00 N ATOM 163 CA SER A 11 -5.036 1.940 -0.230 1.00 10.00 C ATOM 164 C SER A 11 -3.827 1.867 0.711 1.00 10.00 C ATOM 165 O SER A 11 -2.724 2.230 0.353 1.00 10.00 O ATOM 166 CB SER A 11 -5.917 3.148 0.102 1.00 10.00 C ATOM 167 OG SER A 11 -5.763 4.131 -0.913 1.00 10.00 O ATOM 0 H SER A 11 -6.863 0.939 0.258 1.00 10.00 H new ATOM 0 HA SER A 11 -4.663 2.004 -1.252 1.00 10.00 H new ATOM 0 HB2 SER A 11 -6.961 2.843 0.174 1.00 10.00 H new ATOM 0 HB3 SER A 11 -5.638 3.562 1.071 1.00 10.00 H new ATOM 0 HG SER A 11 -6.326 4.906 -0.706 1.00 10.00 H new ATOM 173 N LEU A 12 -4.034 1.359 1.907 1.00 10.00 N ATOM 174 CA LEU A 12 -2.908 1.210 2.875 1.00 10.00 C ATOM 175 C LEU A 12 -2.023 0.028 2.456 1.00 10.00 C ATOM 176 O LEU A 12 -0.824 0.039 2.655 1.00 10.00 O ATOM 177 CB LEU A 12 -3.574 0.937 4.229 1.00 10.00 C ATOM 178 CG LEU A 12 -2.538 1.060 5.350 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.275 2.538 5.650 1.00 10.00 C ATOM 180 CD2 LEU A 12 -3.068 0.373 6.610 1.00 10.00 C ATOM 0 H LEU A 12 -4.940 1.041 2.250 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.271 2.093 2.915 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.387 1.644 4.394 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.013 -0.061 4.234 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.609 0.584 5.036 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -1.537 2.622 6.448 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -1.897 3.030 4.754 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.203 3.017 5.962 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -2.332 0.460 7.409 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.998 0.849 6.920 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -3.253 -0.680 6.400 1.00 10.00 H new ATOM 192 N HIS A 13 -2.615 -0.982 1.859 1.00 10.00 N ATOM 193 CA HIS A 13 -1.823 -2.169 1.399 1.00 10.00 C ATOM 194 C HIS A 13 -0.735 -1.724 0.410 1.00 10.00 C ATOM 195 O HIS A 13 0.384 -2.198 0.456 1.00 10.00 O ATOM 196 CB HIS A 13 -2.837 -3.092 0.708 1.00 10.00 C ATOM 197 CG HIS A 13 -2.127 -4.289 0.134 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.060 -5.503 0.800 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.449 -4.473 -1.047 1.00 10.00 C ATOM 200 CE1 HIS A 13 -1.364 -6.354 0.023 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.968 -5.777 -1.114 1.00 10.00 N ATOM 0 H HIS A 13 -3.616 -1.035 1.670 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.319 -2.673 2.224 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.595 -3.415 1.422 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.355 -2.551 -0.084 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.310 -3.719 -1.808 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.152 -7.379 0.287 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.429 -6.201 -1.869 1.00 10.00 H new ATOM 209 N LYS A 14 -1.056 -0.812 -0.476 1.00 10.00 N ATOM 210 CA LYS A 14 -0.040 -0.329 -1.463 1.00 10.00 C ATOM 211 C LYS A 14 0.865 0.734 -0.824 1.00 10.00 C ATOM 212 O LYS A 14 2.008 0.896 -1.210 1.00 10.00 O ATOM 213 CB LYS A 14 -0.847 0.265 -2.620 1.00 10.00 C ATOM 214 CG LYS A 14 -0.172 -0.086 -3.948 1.00 10.00 C ATOM 215 CD LYS A 14 -0.847 -1.318 -4.562 1.00 10.00 C ATOM 216 CE LYS A 14 -0.960 -1.141 -6.082 1.00 10.00 C ATOM 217 NZ LYS A 14 0.337 -1.630 -6.635 1.00 10.00 N ATOM 0 H LYS A 14 -1.977 -0.382 -0.558 1.00 10.00 H new ATOM 0 HA LYS A 14 0.614 -1.132 -1.802 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.865 -0.123 -2.604 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.917 1.347 -2.510 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.239 0.758 -4.635 1.00 10.00 H new ATOM 0 HG3 LYS A 14 0.888 -0.283 -3.787 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.270 -2.214 -4.332 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.837 -1.457 -4.128 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -1.798 -1.711 -6.483 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.130 -0.097 -6.344 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 0.329 -1.538 -7.671 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 1.117 -1.065 -6.243 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 0.470 -2.629 -6.377 1.00 10.00 H new ATOM 231 N GLN A 15 0.370 1.449 0.157 1.00 10.00 N ATOM 232 CA GLN A 15 1.209 2.491 0.834 1.00 10.00 C ATOM 233 C GLN A 15 2.393 1.822 1.545 1.00 10.00 C ATOM 234 O GLN A 15 3.495 2.334 1.547 1.00 10.00 O ATOM 235 CB GLN A 15 0.285 3.170 1.852 1.00 10.00 C ATOM 236 CG GLN A 15 0.189 4.669 1.546 1.00 10.00 C ATOM 237 CD GLN A 15 1.458 5.378 2.032 1.00 10.00 C ATOM 238 OE1 GLN A 15 2.436 5.456 1.317 1.00 10.00 O ATOM 239 NE2 GLN A 15 1.484 5.903 3.228 1.00 10.00 N ATOM 0 H GLN A 15 -0.579 1.357 0.519 1.00 10.00 H new ATOM 0 HA GLN A 15 1.618 3.212 0.126 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.706 2.718 1.816 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.667 3.019 2.861 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.062 4.824 0.475 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.687 5.095 2.036 1.00 10.00 H new ATOM 0 HE21 GLN A 15 0.664 5.839 3.831 1.00 10.00 H new ATOM 0 HE22 GLN A 15 2.324 6.377 3.559 1.00 10.00 H new ATOM 248 N ILE A 16 2.172 0.672 2.135 1.00 10.00 N ATOM 249 CA ILE A 16 3.285 -0.044 2.834 1.00 10.00 C ATOM 250 C ILE A 16 4.137 -0.825 1.817 1.00 10.00 C ATOM 251 O ILE A 16 5.239 -1.247 2.115 1.00 10.00 O ATOM 252 CB ILE A 16 2.593 -1.002 3.817 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.812 -0.197 4.868 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.639 -1.875 4.518 1.00 10.00 C ATOM 255 CD1 ILE A 16 2.762 0.727 5.639 1.00 10.00 C ATOM 0 H ILE A 16 1.269 0.198 2.163 1.00 10.00 H new ATOM 0 HA ILE A 16 3.959 0.642 3.347 1.00 10.00 H new ATOM 0 HB ILE A 16 1.903 -1.639 3.263 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.035 0.392 4.382 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.312 -0.876 5.559 1.00 10.00 H new ATOM 0 HG21 ILE A 16 3.142 -2.551 5.213 1.00 10.00 H new ATOM 0 HG22 ILE A 16 4.185 -2.456 3.775 1.00 10.00 H new ATOM 0 HG23 ILE A 16 4.335 -1.240 5.066 1.00 10.00 H new ATOM 0 HD11 ILE A 16 2.198 1.292 6.381 1.00 10.00 H new ATOM 0 HD12 ILE A 16 3.523 0.130 6.140 1.00 10.00 H new ATOM 0 HD13 ILE A 16 3.241 1.417 4.945 1.00 10.00 H new ATOM 267 N ASN A 17 3.634 -1.021 0.623 1.00 10.00 N ATOM 268 CA ASN A 17 4.408 -1.775 -0.411 1.00 10.00 C ATOM 269 C ASN A 17 5.205 -0.810 -1.300 1.00 10.00 C ATOM 270 O ASN A 17 6.404 -0.944 -1.449 1.00 10.00 O ATOM 271 CB ASN A 17 3.353 -2.515 -1.240 1.00 10.00 C ATOM 272 CG ASN A 17 3.418 -4.014 -0.942 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.181 -4.434 0.173 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.732 -4.846 -1.897 1.00 10.00 N ATOM 0 H ASN A 17 2.718 -0.690 0.319 1.00 10.00 H new ATOM 0 HA ASN A 17 5.129 -2.457 0.039 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.360 -2.131 -1.007 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.522 -2.338 -2.302 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.778 -5.847 -1.707 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.931 -4.495 -2.834 1.00 10.00 H new ATOM 281 N ARG A 18 4.542 0.152 -1.897 1.00 10.00 N ATOM 282 CA ARG A 18 5.250 1.123 -2.789 1.00 10.00 C ATOM 283 C ARG A 18 5.557 2.428 -2.038 1.00 10.00 C ATOM 284 O ARG A 18 6.578 3.049 -2.263 1.00 10.00 O ATOM 285 CB ARG A 18 4.275 1.381 -3.944 1.00 10.00 C ATOM 286 CG ARG A 18 4.967 2.209 -5.033 1.00 10.00 C ATOM 287 CD ARG A 18 5.898 1.310 -5.852 1.00 10.00 C ATOM 288 NE ARG A 18 6.233 2.107 -7.069 1.00 10.00 N ATOM 289 CZ ARG A 18 6.625 1.503 -8.159 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.888 1.211 -8.326 1.00 10.00 N ATOM 291 NH2 ARG A 18 5.752 1.193 -9.081 1.00 10.00 N ATOM 0 H ARG A 18 3.538 0.306 -1.804 1.00 10.00 H new ATOM 0 HA ARG A 18 6.207 0.735 -3.138 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.930 0.434 -4.359 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.394 1.909 -3.578 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.222 2.666 -5.684 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.536 3.021 -4.580 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.795 1.054 -5.289 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.409 0.372 -6.117 1.00 10.00 H new ATOM 0 HE ARG A 18 6.156 3.124 -7.049 1.00 10.00 H new ATOM 0 HH11 ARG A 18 8.567 1.455 -7.605 1.00 10.00 H new ATOM 0 HH12 ARG A 18 8.194 0.739 -9.177 1.00 10.00 H new ATOM 0 HH21 ARG A 18 4.767 1.423 -8.949 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.056 0.721 -9.933 1.00 10.00 H new ATOM 305 N GLY A 19 4.683 2.847 -1.154 1.00 10.00 N ATOM 306 CA GLY A 19 4.921 4.111 -0.390 1.00 10.00 C ATOM 307 C GLY A 19 6.164 3.973 0.505 1.00 10.00 C ATOM 308 O GLY A 19 6.751 4.960 0.907 1.00 10.00 O ATOM 0 H GLY A 19 3.812 2.366 -0.929 1.00 10.00 H new ATOM 0 HA2 GLY A 19 5.055 4.942 -1.083 1.00 10.00 H new ATOM 0 HA3 GLY A 19 4.049 4.343 0.222 1.00 10.00 H new ATOM 312 N LEU A 20 6.569 2.763 0.820 1.00 10.00 N ATOM 313 CA LEU A 20 7.776 2.563 1.693 1.00 10.00 C ATOM 314 C LEU A 20 9.051 3.131 1.039 1.00 10.00 C ATOM 315 O LEU A 20 10.055 3.320 1.701 1.00 10.00 O ATOM 316 CB LEU A 20 7.896 1.047 1.867 1.00 10.00 C ATOM 317 CG LEU A 20 8.445 0.730 3.262 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.282 0.529 4.237 1.00 10.00 C ATOM 319 CD2 LEU A 20 9.288 -0.547 3.201 1.00 10.00 C ATOM 0 H LEU A 20 6.116 1.903 0.510 1.00 10.00 H new ATOM 0 HA LEU A 20 7.667 3.084 2.644 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.921 0.578 1.734 1.00 10.00 H new ATOM 0 HB3 LEU A 20 8.556 0.635 1.104 1.00 10.00 H new ATOM 0 HG LEU A 20 9.065 1.559 3.604 1.00 10.00 H new ATOM 0 HD11 LEU A 20 7.674 0.304 5.229 1.00 10.00 H new ATOM 0 HD12 LEU A 20 6.683 1.439 4.281 1.00 10.00 H new ATOM 0 HD13 LEU A 20 6.660 -0.299 3.896 1.00 10.00 H new ATOM 0 HD21 LEU A 20 9.679 -0.773 4.193 1.00 10.00 H new ATOM 0 HD22 LEU A 20 8.669 -1.376 2.858 1.00 10.00 H new ATOM 0 HD23 LEU A 20 10.117 -0.403 2.509 1.00 10.00 H new ATOM 331 N LYS A 21 9.017 3.397 -0.249 1.00 10.00 N ATOM 332 CA LYS A 21 10.220 3.950 -0.961 1.00 10.00 C ATOM 333 C LYS A 21 10.846 5.123 -0.187 1.00 10.00 C ATOM 334 O LYS A 21 12.048 5.306 -0.208 1.00 10.00 O ATOM 335 CB LYS A 21 9.695 4.432 -2.318 1.00 10.00 C ATOM 336 CG LYS A 21 10.016 3.390 -3.394 1.00 10.00 C ATOM 337 CD LYS A 21 9.116 3.616 -4.613 1.00 10.00 C ATOM 338 CE LYS A 21 9.736 4.686 -5.519 1.00 10.00 C ATOM 339 NZ LYS A 21 8.644 5.088 -6.452 1.00 10.00 N ATOM 0 H LYS A 21 8.200 3.253 -0.843 1.00 10.00 H new ATOM 0 HA LYS A 21 11.002 3.197 -1.058 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.619 4.595 -2.265 1.00 10.00 H new ATOM 0 HB3 LYS A 21 10.150 5.388 -2.576 1.00 10.00 H new ATOM 0 HG2 LYS A 21 11.064 3.463 -3.684 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.864 2.386 -2.999 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.994 2.684 -5.165 1.00 10.00 H new ATOM 0 HD3 LYS A 21 8.123 3.929 -4.291 1.00 10.00 H new ATOM 0 HE2 LYS A 21 10.091 5.537 -4.938 1.00 10.00 H new ATOM 0 HE3 LYS A 21 10.594 4.292 -6.063 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.995 5.819 -7.103 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 8.331 4.260 -6.998 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.843 5.466 -5.907 1.00 10.00 H new ATOM 353 N LYS A 22 10.047 5.915 0.493 1.00 10.00 N ATOM 354 CA LYS A 22 10.611 7.070 1.266 1.00 10.00 C ATOM 355 C LYS A 22 11.665 6.574 2.268 1.00 10.00 C ATOM 356 O LYS A 22 12.769 7.083 2.318 1.00 10.00 O ATOM 357 CB LYS A 22 9.415 7.687 2.000 1.00 10.00 C ATOM 358 CG LYS A 22 9.792 9.078 2.520 1.00 10.00 C ATOM 359 CD LYS A 22 9.520 10.126 1.435 1.00 10.00 C ATOM 360 CE LYS A 22 8.095 10.673 1.591 1.00 10.00 C ATOM 361 NZ LYS A 22 8.260 12.134 1.847 1.00 10.00 N ATOM 0 H LYS A 22 9.034 5.812 0.546 1.00 10.00 H new ATOM 0 HA LYS A 22 11.105 7.795 0.619 1.00 10.00 H new ATOM 0 HB2 LYS A 22 8.560 7.759 1.327 1.00 10.00 H new ATOM 0 HB3 LYS A 22 9.115 7.047 2.830 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.216 9.310 3.416 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.844 9.098 2.803 1.00 10.00 H new ATOM 0 HD2 LYS A 22 10.242 10.939 1.511 1.00 10.00 H new ATOM 0 HD3 LYS A 22 9.643 9.682 0.447 1.00 10.00 H new ATOM 0 HE2 LYS A 22 7.505 10.495 0.692 1.00 10.00 H new ATOM 0 HE3 LYS A 22 7.575 10.186 2.415 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 7.325 12.574 1.964 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 8.819 12.274 2.713 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 8.751 12.574 1.043 1.00 10.00 H new ATOM 375 N ILE A 23 11.335 5.574 3.049 1.00 10.00 N ATOM 376 CA ILE A 23 12.321 5.027 4.035 1.00 10.00 C ATOM 377 C ILE A 23 13.322 4.121 3.304 1.00 10.00 C ATOM 378 O ILE A 23 14.491 4.079 3.638 1.00 10.00 O ATOM 379 CB ILE A 23 11.489 4.221 5.041 1.00 10.00 C ATOM 380 CG1 ILE A 23 10.616 5.175 5.864 1.00 10.00 C ATOM 381 CG2 ILE A 23 12.417 3.447 5.984 1.00 10.00 C ATOM 382 CD1 ILE A 23 9.474 4.392 6.518 1.00 10.00 C ATOM 0 H ILE A 23 10.425 5.112 3.047 1.00 10.00 H new ATOM 0 HA ILE A 23 12.893 5.809 4.534 1.00 10.00 H new ATOM 0 HB ILE A 23 10.857 3.518 4.498 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.218 5.666 6.628 1.00 10.00 H new ATOM 0 HG13 ILE A 23 10.212 5.959 5.223 1.00 10.00 H new ATOM 0 HG21 ILE A 23 11.820 2.877 6.696 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.039 2.765 5.404 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.054 4.148 6.524 1.00 10.00 H new ATOM 0 HD11 ILE A 23 8.855 5.072 7.103 1.00 10.00 H new ATOM 0 HD12 ILE A 23 8.866 3.921 5.745 1.00 10.00 H new ATOM 0 HD13 ILE A 23 9.887 3.624 7.172 1.00 10.00 H new