USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc=-0.00313 K(o=-0.0031,f=-0.85) USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0778) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= -0.0547 (180deg=-0.361) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -170:sc= 0.0311 USER MOD Single : A 19 SER OG : rot -25:sc= 2.26 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0404) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.962 1.328 -0.287 1.00 2.07 N ATOM 28 CA LYS A 2 -9.438 0.162 0.413 1.00 1.95 C ATOM 29 C LYS A 2 -9.500 -1.057 -0.494 1.00 1.65 C ATOM 30 O LYS A 2 -10.342 -1.937 -0.319 1.00 1.89 O ATOM 31 CB LYS A 2 -10.206 -0.134 1.711 1.00 2.32 C ATOM 32 CG LYS A 2 -10.239 1.012 2.718 1.00 2.94 C ATOM 33 CD LYS A 2 -11.230 2.098 2.325 1.00 3.78 C ATOM 34 CE LYS A 2 -12.665 1.592 2.355 1.00 4.77 C ATOM 35 NZ LYS A 2 -13.629 2.614 1.876 1.00 5.53 N ATOM 0 HA LYS A 2 -8.405 0.385 0.680 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -11.231 -0.402 1.455 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -9.758 -1.005 2.189 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -10.502 0.621 3.701 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -9.243 1.446 2.804 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -11.129 2.945 3.004 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -10.994 2.461 1.325 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -12.747 0.699 1.735 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -12.924 1.299 3.372 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -14.593 2.226 1.914 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -13.571 3.457 2.482 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -13.399 2.876 0.896 1.00 5.53 H new ATOM 49 N CYS A 3 -8.600 -1.104 -1.455 1.00 1.55 N ATOM 50 CA CYS A 3 -8.537 -2.197 -2.415 1.00 1.38 C ATOM 51 C CYS A 3 -7.818 -3.406 -1.813 1.00 1.24 C ATOM 52 O CYS A 3 -7.223 -4.206 -2.536 1.00 2.20 O ATOM 53 CB CYS A 3 -7.795 -1.736 -3.671 1.00 1.52 C ATOM 54 SG CYS A 3 -7.609 0.079 -3.811 1.00 1.84 S ATOM 0 H CYS A 3 -7.889 -0.386 -1.596 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.555 -2.489 -2.674 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -6.806 -2.193 -3.683 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.326 -2.104 -4.549 1.00 1.52 H new ATOM 59 N ASN A 4 -7.879 -3.525 -0.487 1.00 0.70 N ATOM 60 CA ASN A 4 -7.196 -4.591 0.241 1.00 0.87 C ATOM 61 C ASN A 4 -5.687 -4.538 0.012 1.00 0.68 C ATOM 62 O ASN A 4 -4.997 -3.651 0.526 1.00 1.02 O ATOM 63 CB ASN A 4 -7.745 -5.970 -0.156 1.00 1.25 C ATOM 64 CG ASN A 4 -9.145 -6.223 0.364 1.00 2.18 C ATOM 65 OD1 ASN A 4 -9.510 -5.779 1.454 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.942 -6.936 -0.415 1.00 2.72 N ATOM 0 H ASN A 4 -8.403 -2.886 0.111 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.387 -4.435 1.303 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.746 -6.055 -1.243 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -7.077 -6.744 0.223 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.898 -7.136 -0.120 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -9.601 -7.285 -1.311 1.00 2.72 H new ATOM 73 N PHE A 5 -5.187 -5.472 -0.781 1.00 0.48 N ATOM 74 CA PHE A 5 -3.766 -5.581 -1.045 1.00 0.38 C ATOM 75 C PHE A 5 -3.339 -4.587 -2.115 1.00 0.34 C ATOM 76 O PHE A 5 -4.139 -4.212 -2.974 1.00 0.42 O ATOM 77 CB PHE A 5 -3.415 -7.008 -1.465 1.00 0.52 C ATOM 78 CG PHE A 5 -4.311 -7.563 -2.542 1.00 0.80 C ATOM 79 CD1 PHE A 5 -4.085 -7.273 -3.879 1.00 1.02 C ATOM 80 CD2 PHE A 5 -5.382 -8.378 -2.212 1.00 1.16 C ATOM 81 CE1 PHE A 5 -4.907 -7.784 -4.863 1.00 1.41 C ATOM 82 CE2 PHE A 5 -6.208 -8.892 -3.193 1.00 1.54 C ATOM 83 CZ PHE A 5 -5.970 -8.594 -4.519 1.00 1.62 C ATOM 0 H PHE A 5 -5.755 -6.173 -1.257 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.225 -5.345 -0.129 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.383 -7.030 -1.817 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.468 -7.657 -0.591 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -3.255 -6.639 -4.154 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -5.573 -8.614 -1.176 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.719 -7.550 -5.900 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -7.039 -9.526 -2.922 1.00 1.54 H new ATOM 0 HZ PHE A 5 -6.615 -8.994 -5.287 1.00 1.62 H new ATOM 93 N LEU A 6 -2.078 -4.167 -2.045 1.00 0.36 N ATOM 94 CA LEU A 6 -1.537 -3.157 -2.949 1.00 0.46 C ATOM 95 C LEU A 6 -2.407 -1.905 -2.930 1.00 0.51 C ATOM 96 O LEU A 6 -2.583 -1.241 -3.949 1.00 0.70 O ATOM 97 CB LEU A 6 -1.400 -3.697 -4.383 1.00 0.50 C ATOM 98 CG LEU A 6 -0.253 -4.694 -4.626 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.064 -4.145 -4.104 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.547 -6.050 -4.002 1.00 0.60 C ATOM 0 H LEU A 6 -1.405 -4.516 -1.362 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.539 -2.897 -2.597 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.338 -4.180 -4.659 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.267 -2.851 -5.057 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.168 -4.833 -5.704 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.858 -4.869 -4.288 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.298 -3.212 -4.616 1.00 0.65 H new ATOM 0 HD13 LEU A 6 0.982 -3.960 -3.033 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.285 -6.727 -4.194 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.680 -5.934 -2.926 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.458 -6.461 -4.438 1.00 0.60 H new ATOM 112 N CYS A 7 -2.947 -1.585 -1.758 1.00 0.44 N ATOM 113 CA CYS A 7 -3.836 -0.444 -1.627 1.00 0.51 C ATOM 114 C CYS A 7 -3.878 0.070 -0.185 1.00 0.51 C ATOM 115 O CYS A 7 -3.951 1.276 0.034 1.00 0.75 O ATOM 116 CB CYS A 7 -5.235 -0.815 -2.118 1.00 0.54 C ATOM 117 SG CYS A 7 -6.380 0.594 -2.270 1.00 1.35 S ATOM 0 H CYS A 7 -2.784 -2.099 -0.892 1.00 0.44 H new ATOM 0 HA CYS A 7 -3.450 0.365 -2.246 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -5.148 -1.303 -3.089 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.666 -1.545 -1.432 1.00 0.54 H new ATOM 122 N LYS A 8 -3.858 -0.832 0.798 1.00 0.44 N ATOM 123 CA LYS A 8 -3.748 -0.415 2.199 1.00 0.43 C ATOM 124 C LYS A 8 -3.064 -1.490 3.039 1.00 0.55 C ATOM 125 O LYS A 8 -2.289 -1.186 3.940 1.00 1.05 O ATOM 126 CB LYS A 8 -5.129 -0.102 2.787 1.00 0.47 C ATOM 127 CG LYS A 8 -5.075 0.338 4.244 1.00 0.60 C ATOM 128 CD LYS A 8 -6.454 0.632 4.814 1.00 0.84 C ATOM 129 CE LYS A 8 -7.369 -0.579 4.744 1.00 1.55 C ATOM 130 NZ LYS A 8 -8.592 -0.397 5.568 1.00 2.26 N ATOM 0 H LYS A 8 -3.915 -1.840 0.655 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.140 0.489 2.224 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.600 0.683 2.194 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.761 -0.986 2.704 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.598 -0.441 4.838 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.453 1.229 4.329 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.357 0.953 5.851 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.904 1.459 4.265 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -7.653 -0.760 3.707 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -6.829 -1.462 5.085 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -9.244 -1.190 5.402 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -8.331 -0.368 6.574 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -9.058 0.495 5.305 1.00 2.26 H new ATOM 144 N LEU A 9 -3.373 -2.742 2.737 1.00 0.36 N ATOM 145 CA LEU A 9 -2.801 -3.882 3.447 1.00 0.54 C ATOM 146 C LEU A 9 -1.362 -4.081 3.007 1.00 0.71 C ATOM 147 O LEU A 9 -0.433 -3.976 3.804 1.00 1.52 O ATOM 148 CB LEU A 9 -3.625 -5.126 3.151 1.00 0.55 C ATOM 149 CG LEU A 9 -5.055 -5.091 3.688 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.860 -6.234 3.106 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.058 -5.157 5.207 1.00 1.17 C ATOM 0 H LEU A 9 -4.025 -2.999 1.996 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.817 -3.696 4.521 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.661 -5.272 2.071 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -3.115 -5.992 3.573 1.00 0.55 H new ATOM 0 HG LEU A 9 -5.516 -4.150 3.386 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.877 -6.198 3.496 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.885 -6.146 2.020 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.398 -7.182 3.382 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -6.085 -5.131 5.570 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -4.582 -6.082 5.532 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.509 -4.306 5.609 1.00 1.17 H new ATOM 163 N LYS A 10 -1.196 -4.430 1.745 1.00 0.46 N ATOM 164 CA LYS A 10 0.052 -4.179 1.059 1.00 0.57 C ATOM 165 C LYS A 10 -0.139 -2.914 0.261 1.00 0.77 C ATOM 166 O LYS A 10 -1.272 -2.454 0.116 1.00 1.83 O ATOM 167 CB LYS A 10 0.447 -5.340 0.146 1.00 0.67 C ATOM 168 CG LYS A 10 1.060 -6.501 0.901 1.00 1.07 C ATOM 169 CD LYS A 10 1.428 -7.659 -0.015 1.00 1.20 C ATOM 170 CE LYS A 10 0.208 -8.296 -0.656 1.00 1.11 C ATOM 171 NZ LYS A 10 0.574 -9.490 -1.462 1.00 1.42 N ATOM 0 H LYS A 10 -1.910 -4.887 1.177 1.00 0.46 H new ATOM 0 HA LYS A 10 0.862 -4.075 1.781 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.434 -5.688 -0.393 1.00 0.67 H new ATOM 0 HB3 LYS A 10 1.157 -4.983 -0.601 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.952 -6.159 1.426 1.00 1.07 H new ATOM 0 HG3 LYS A 10 0.358 -6.849 1.659 1.00 1.07 H new ATOM 0 HD2 LYS A 10 2.101 -7.303 -0.795 1.00 1.20 H new ATOM 0 HD3 LYS A 10 1.971 -8.412 0.556 1.00 1.20 H new ATOM 0 HE2 LYS A 10 -0.503 -8.583 0.119 1.00 1.11 H new ATOM 0 HE3 LYS A 10 -0.292 -7.566 -1.292 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 -0.283 -9.899 -1.885 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.233 -9.211 -2.217 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.029 -10.196 -0.849 1.00 1.42 H new ATOM 185 N GLU A 11 0.923 -2.346 -0.255 1.00 0.65 N ATOM 186 CA GLU A 11 0.789 -1.122 -1.021 1.00 0.62 C ATOM 187 C GLU A 11 1.765 -1.078 -2.183 1.00 0.73 C ATOM 188 O GLU A 11 2.541 -2.008 -2.401 1.00 1.08 O ATOM 189 CB GLU A 11 0.975 0.101 -0.133 1.00 1.17 C ATOM 190 CG GLU A 11 2.341 0.181 0.504 1.00 2.19 C ATOM 191 CD GLU A 11 2.832 1.602 0.611 1.00 3.07 C ATOM 192 OE1 GLU A 11 2.733 2.352 -0.387 1.00 3.61 O ATOM 193 OE2 GLU A 11 3.312 1.984 1.703 1.00 3.65 O ATOM 0 H GLU A 11 1.875 -2.700 -0.164 1.00 0.65 H new ATOM 0 HA GLU A 11 -0.222 -1.108 -1.429 1.00 0.62 H new ATOM 0 HB2 GLU A 11 0.806 1.000 -0.726 1.00 1.17 H new ATOM 0 HB3 GLU A 11 0.218 0.090 0.651 1.00 1.17 H new ATOM 0 HG2 GLU A 11 2.304 -0.266 1.498 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.049 -0.404 -0.083 1.00 2.19 H new ATOM 200 N LYS A 12 1.725 0.022 -2.917 1.00 0.81 N ATOM 201 CA LYS A 12 2.457 0.139 -4.164 1.00 1.17 C ATOM 202 C LYS A 12 3.119 1.506 -4.306 1.00 1.32 C ATOM 203 O LYS A 12 3.381 1.954 -5.423 1.00 2.11 O ATOM 204 CB LYS A 12 1.512 -0.137 -5.345 1.00 1.38 C ATOM 205 CG LYS A 12 0.106 0.447 -5.182 1.00 1.40 C ATOM 206 CD LYS A 12 0.075 1.970 -5.275 1.00 1.23 C ATOM 207 CE LYS A 12 0.341 2.459 -6.692 1.00 1.45 C ATOM 208 NZ LYS A 12 -0.712 2.009 -7.642 1.00 1.86 N ATOM 0 H LYS A 12 1.188 0.852 -2.666 1.00 0.81 H new ATOM 0 HA LYS A 12 3.256 -0.602 -4.162 1.00 1.17 H new ATOM 0 HB2 LYS A 12 1.957 0.269 -6.253 1.00 1.38 H new ATOM 0 HB3 LYS A 12 1.430 -1.215 -5.484 1.00 1.38 H new ATOM 0 HG2 LYS A 12 -0.546 0.029 -5.949 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.299 0.140 -4.218 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -0.897 2.334 -4.942 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.821 2.390 -4.600 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.392 3.548 -6.696 1.00 1.45 H new ATOM 0 HE3 LYS A 12 1.312 2.093 -7.026 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -0.664 2.581 -8.509 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -0.561 1.008 -7.879 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.648 2.124 -7.203 1.00 1.86 H new ATOM 222 N LEU A 13 3.376 2.159 -3.170 1.00 1.21 N ATOM 223 CA LEU A 13 4.026 3.471 -3.141 1.00 1.25 C ATOM 224 C LEU A 13 3.100 4.536 -3.734 1.00 1.08 C ATOM 225 O LEU A 13 3.079 4.763 -4.946 1.00 1.49 O ATOM 226 CB LEU A 13 5.377 3.419 -3.886 1.00 1.56 C ATOM 227 CG LEU A 13 6.357 4.574 -3.619 1.00 1.95 C ATOM 228 CD1 LEU A 13 7.760 4.175 -4.046 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.941 5.839 -4.359 1.00 2.53 C ATOM 0 H LEU A 13 3.140 1.794 -2.247 1.00 1.21 H new ATOM 0 HA LEU A 13 4.228 3.743 -2.105 1.00 1.25 H new ATOM 0 HB2 LEU A 13 5.874 2.484 -3.626 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.174 3.385 -4.956 1.00 1.56 H new ATOM 0 HG LEU A 13 6.342 4.782 -2.549 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.447 4.999 -3.853 1.00 2.30 H new ATOM 0 HD12 LEU A 13 8.077 3.298 -3.481 1.00 2.30 H new ATOM 0 HD13 LEU A 13 7.764 3.941 -5.111 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.655 6.635 -4.148 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.921 5.644 -5.431 1.00 2.53 H new ATOM 0 HD23 LEU A 13 4.949 6.145 -4.028 1.00 2.53 H new ATOM 241 N ARG A 14 2.312 5.165 -2.872 1.00 0.85 N ATOM 242 CA ARG A 14 1.419 6.240 -3.296 1.00 0.78 C ATOM 243 C ARG A 14 1.341 7.331 -2.224 1.00 0.70 C ATOM 244 O ARG A 14 0.619 8.312 -2.389 1.00 1.17 O ATOM 245 CB ARG A 14 0.025 5.680 -3.601 1.00 0.82 C ATOM 246 CG ARG A 14 -0.913 6.661 -4.297 1.00 1.09 C ATOM 247 CD ARG A 14 -0.435 7.016 -5.703 1.00 1.35 C ATOM 248 NE ARG A 14 0.813 7.781 -5.703 1.00 1.91 N ATOM 249 CZ ARG A 14 1.752 7.678 -6.644 1.00 2.53 C ATOM 250 NH1 ARG A 14 1.575 6.871 -7.683 1.00 2.74 N ATOM 251 NH2 ARG A 14 2.865 8.393 -6.555 1.00 3.29 N ATOM 0 H ARG A 14 2.272 4.951 -1.876 1.00 0.85 H new ATOM 0 HA ARG A 14 1.820 6.687 -4.206 1.00 0.78 H new ATOM 0 HB2 ARG A 14 0.132 4.794 -4.226 1.00 0.82 H new ATOM 0 HB3 ARG A 14 -0.435 5.357 -2.667 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -1.912 6.229 -4.353 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.992 7.570 -3.701 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -0.294 6.099 -6.276 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -1.209 7.592 -6.210 1.00 1.35 H new ATOM 0 HE ARG A 14 0.974 8.433 -4.936 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.717 6.325 -7.765 1.00 2.74 H new ATOM 0 HH12 ARG A 14 2.297 6.796 -8.400 1.00 2.74 H new ATOM 0 HH21 ARG A 14 3.004 9.024 -5.765 1.00 3.29 H new ATOM 0 HH22 ARG A 14 3.582 8.312 -7.276 1.00 3.29 H new ATOM 265 N THR A 15 2.102 7.141 -1.137 1.00 0.64 N ATOM 266 CA THR A 15 2.295 8.147 -0.080 1.00 0.80 C ATOM 267 C THR A 15 0.979 8.828 0.313 1.00 0.76 C ATOM 268 O THR A 15 0.705 9.979 -0.036 1.00 1.63 O ATOM 269 CB THR A 15 3.401 9.184 -0.438 1.00 1.58 C ATOM 270 OG1 THR A 15 3.532 10.154 0.609 1.00 2.32 O ATOM 271 CG2 THR A 15 3.140 9.898 -1.759 1.00 2.42 C ATOM 0 H THR A 15 2.608 6.273 -0.964 1.00 0.64 H new ATOM 0 HA THR A 15 2.650 7.606 0.797 1.00 0.80 H new ATOM 0 HB THR A 15 4.328 8.621 -0.548 1.00 1.58 H new ATOM 0 HG1 THR A 15 4.231 10.799 0.372 1.00 2.32 H new ATOM 0 HG21 THR A 15 3.944 10.608 -1.954 1.00 2.42 H new ATOM 0 HG22 THR A 15 3.098 9.166 -2.566 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.191 10.431 -1.703 1.00 2.42 H new ATOM 279 N VAL A 16 0.187 8.084 1.072 1.00 0.50 N ATOM 280 CA VAL A 16 -1.167 8.467 1.435 1.00 0.96 C ATOM 281 C VAL A 16 -1.775 7.282 2.208 1.00 0.62 C ATOM 282 O VAL A 16 -1.025 6.540 2.845 1.00 0.69 O ATOM 283 CB VAL A 16 -1.981 8.841 0.156 1.00 1.80 C ATOM 284 CG1 VAL A 16 -2.298 7.616 -0.686 1.00 2.68 C ATOM 285 CG2 VAL A 16 -3.237 9.647 0.483 1.00 2.46 C ATOM 0 H VAL A 16 0.473 7.184 1.458 1.00 0.50 H new ATOM 0 HA VAL A 16 -1.184 9.354 2.069 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.343 9.490 -0.444 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.865 7.917 -1.567 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.369 7.139 -0.998 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.887 6.913 -0.098 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.768 9.883 -0.439 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -3.885 9.062 1.136 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.955 10.572 0.986 1.00 2.46 H new ATOM 295 N ILE A 17 -3.093 7.088 2.173 1.00 0.54 N ATOM 296 CA ILE A 17 -3.715 5.933 2.822 1.00 0.52 C ATOM 297 C ILE A 17 -3.140 4.628 2.260 1.00 0.50 C ATOM 298 O ILE A 17 -2.988 3.647 2.986 1.00 0.63 O ATOM 299 CB ILE A 17 -5.261 5.971 2.674 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.940 4.754 3.343 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.660 6.081 1.208 1.00 1.26 C ATOM 302 CD1 ILE A 17 -6.106 3.534 2.450 1.00 0.96 C ATOM 0 H ILE A 17 -3.749 7.713 1.704 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.486 5.977 3.887 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.614 6.860 3.196 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.356 4.468 4.218 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.923 5.058 3.702 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.747 6.106 1.128 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -5.244 6.995 0.785 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -5.275 5.220 0.661 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.592 2.736 3.011 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.718 3.795 1.587 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -5.127 3.195 2.111 1.00 0.96 H new ATOM 314 N THR A 18 -2.819 4.640 0.967 1.00 0.57 N ATOM 315 CA THR A 18 -2.141 3.529 0.320 1.00 0.73 C ATOM 316 C THR A 18 -0.898 3.144 1.103 1.00 0.85 C ATOM 317 O THR A 18 -0.769 2.020 1.585 1.00 1.38 O ATOM 318 CB THR A 18 -1.715 3.914 -1.104 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.778 4.628 -1.749 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.371 2.679 -1.915 1.00 1.26 C ATOM 0 H THR A 18 -3.023 5.421 0.344 1.00 0.57 H new ATOM 0 HA THR A 18 -2.835 2.689 0.283 1.00 0.73 H new ATOM 0 HB THR A 18 -0.830 4.547 -1.040 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.570 4.734 -2.701 1.00 1.01 H new ATOM 0 HG21 THR A 18 -1.072 2.976 -2.920 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.551 2.145 -1.435 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.243 2.027 -1.973 1.00 1.26 H new ATOM 328 N SER A 19 0.007 4.103 1.230 1.00 0.55 N ATOM 329 CA SER A 19 1.228 3.912 1.983 1.00 0.65 C ATOM 330 C SER A 19 0.958 3.949 3.481 1.00 0.57 C ATOM 331 O SER A 19 1.432 4.835 4.197 1.00 0.68 O ATOM 332 CB SER A 19 2.257 4.966 1.578 1.00 0.82 C ATOM 333 OG SER A 19 2.570 4.839 0.199 1.00 1.58 O ATOM 0 H SER A 19 -0.088 5.030 0.814 1.00 0.55 H new ATOM 0 HA SER A 19 1.633 2.927 1.752 1.00 0.65 H new ATOM 0 HB2 SER A 19 1.866 5.963 1.780 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.161 4.851 2.176 1.00 0.82 H new ATOM 0 HG SER A 19 2.403 3.918 -0.091 1.00 1.58 H new ATOM 339 N HIS A 20 0.187 2.979 3.941 1.00 0.50 N ATOM 340 CA HIS A 20 -0.118 2.848 5.357 1.00 0.48 C ATOM 341 C HIS A 20 0.693 1.707 5.951 1.00 0.47 C ATOM 342 O HIS A 20 1.433 1.892 6.913 1.00 0.71 O ATOM 343 CB HIS A 20 -1.617 2.611 5.572 1.00 0.51 C ATOM 344 CG HIS A 20 -2.029 2.632 7.013 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.311 3.793 7.702 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.208 1.623 7.897 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.645 3.496 8.944 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.590 2.186 9.087 1.00 1.62 N ATOM 0 H HIS A 20 -0.242 2.266 3.351 1.00 0.50 H new ATOM 0 HA HIS A 20 0.150 3.776 5.861 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.178 3.374 5.032 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.890 1.648 5.139 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.075 0.569 7.701 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -2.917 4.205 9.712 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.798 1.674 9.945 1.00 1.62 H new ATOM 357 N ILE A 21 0.548 0.531 5.368 1.00 0.43 N ATOM 358 CA ILE A 21 1.344 -0.619 5.751 1.00 0.57 C ATOM 359 C ILE A 21 1.565 -1.486 4.517 1.00 0.70 C ATOM 360 O ILE A 21 0.761 -1.455 3.588 1.00 1.77 O ATOM 361 CB ILE A 21 0.676 -1.438 6.889 1.00 0.75 C ATOM 362 CG1 ILE A 21 1.595 -2.578 7.349 1.00 1.53 C ATOM 363 CG2 ILE A 21 -0.674 -1.982 6.449 1.00 1.22 C ATOM 364 CD1 ILE A 21 1.023 -3.410 8.477 1.00 2.22 C ATOM 0 H ILE A 21 -0.121 0.347 4.620 1.00 0.43 H new ATOM 0 HA ILE A 21 2.300 -0.271 6.142 1.00 0.57 H new ATOM 0 HB ILE A 21 0.511 -0.768 7.733 1.00 0.75 H new ATOM 0 HG12 ILE A 21 1.803 -3.229 6.500 1.00 1.53 H new ATOM 0 HG13 ILE A 21 2.548 -2.157 7.669 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -1.120 -2.551 7.264 1.00 1.22 H new ATOM 0 HG22 ILE A 21 -1.331 -1.154 6.183 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.540 -2.631 5.584 1.00 1.22 H new ATOM 0 HD11 ILE A 21 1.731 -4.194 8.746 1.00 2.22 H new ATOM 0 HD12 ILE A 21 0.841 -2.773 9.343 1.00 2.22 H new ATOM 0 HD13 ILE A 21 0.085 -3.862 8.156 1.00 2.22 H new ATOM 376 N ASP A 22 2.669 -2.213 4.485 1.00 0.64 N ATOM 377 CA ASP A 22 2.996 -3.033 3.327 1.00 0.61 C ATOM 378 C ASP A 22 3.479 -4.408 3.763 1.00 0.59 C ATOM 379 O ASP A 22 3.536 -4.698 4.961 1.00 0.70 O ATOM 380 CB ASP A 22 4.083 -2.352 2.488 1.00 0.83 C ATOM 381 CG ASP A 22 4.389 -3.090 1.202 1.00 1.46 C ATOM 382 OD1 ASP A 22 3.467 -3.278 0.384 1.00 2.12 O ATOM 383 OD2 ASP A 22 5.548 -3.527 1.035 1.00 1.93 O ATOM 0 H ASP A 22 3.352 -2.254 5.242 1.00 0.64 H new ATOM 0 HA ASP A 22 2.094 -3.149 2.726 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.768 -1.336 2.251 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.995 -2.273 3.080 1.00 0.83 H new ATOM 388 N LYS A 23 3.818 -5.250 2.799 1.00 0.60 N ATOM 389 CA LYS A 23 4.458 -6.514 3.085 1.00 0.70 C ATOM 390 C LYS A 23 5.816 -6.267 3.741 1.00 0.74 C ATOM 391 O LYS A 23 6.171 -6.934 4.714 1.00 1.03 O ATOM 392 CB LYS A 23 4.624 -7.352 1.803 1.00 0.89 C ATOM 393 CG LYS A 23 5.501 -6.706 0.731 1.00 1.00 C ATOM 394 CD LYS A 23 4.686 -6.121 -0.414 1.00 1.32 C ATOM 395 CE LYS A 23 5.563 -5.350 -1.400 1.00 1.39 C ATOM 396 NZ LYS A 23 6.578 -6.222 -2.050 1.00 1.96 N ATOM 0 H LYS A 23 3.657 -5.074 1.807 1.00 0.60 H new ATOM 0 HA LYS A 23 3.825 -7.077 3.772 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.051 -8.319 2.069 1.00 0.89 H new ATOM 0 HB3 LYS A 23 3.638 -7.544 1.380 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.102 -5.918 1.184 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.194 -7.449 0.337 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.169 -6.924 -0.939 1.00 1.32 H new ATOM 0 HD3 LYS A 23 3.920 -5.457 -0.013 1.00 1.32 H new ATOM 0 HE2 LYS A 23 4.934 -4.896 -2.165 1.00 1.39 H new ATOM 0 HE3 LYS A 23 6.066 -4.537 -0.877 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 7.093 -5.677 -2.771 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.248 -6.569 -1.334 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.104 -7.031 -2.500 1.00 1.96 H new ATOM 410 N VAL A 24 6.548 -5.266 3.236 1.00 0.82 N ATOM 411 CA VAL A 24 7.916 -4.995 3.691 1.00 1.06 C ATOM 412 C VAL A 24 8.291 -3.540 3.428 1.00 1.27 C ATOM 413 O VAL A 24 7.433 -2.706 3.141 1.00 2.02 O ATOM 414 CB VAL A 24 8.974 -5.899 2.994 1.00 1.63 C ATOM 415 CG1 VAL A 24 8.857 -7.349 3.436 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.867 -5.795 1.481 1.00 2.70 C ATOM 0 H VAL A 24 6.215 -4.630 2.511 1.00 0.82 H new ATOM 0 HA VAL A 24 7.924 -5.211 4.759 1.00 1.06 H new ATOM 0 HB VAL A 24 9.956 -5.537 3.299 1.00 1.63 H new ATOM 0 HG11 VAL A 24 9.613 -7.947 2.927 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.008 -7.414 4.513 1.00 2.33 H new ATOM 0 HG13 VAL A 24 7.866 -7.727 3.185 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.617 -6.436 1.018 1.00 2.70 H new ATOM 0 HG22 VAL A 24 7.873 -6.112 1.164 1.00 2.70 H new ATOM 0 HG23 VAL A 24 9.034 -4.762 1.175 1.00 2.70 H new ATOM 426 N LEU A 25 9.580 -3.245 3.526 1.00 1.55 N ATOM 427 CA LEU A 25 10.104 -1.916 3.227 1.00 2.24 C ATOM 428 C LEU A 25 10.331 -1.734 1.726 1.00 1.74 C ATOM 429 O LEU A 25 11.379 -1.254 1.298 1.00 1.88 O ATOM 430 CB LEU A 25 11.403 -1.669 4.012 1.00 3.36 C ATOM 431 CG LEU A 25 12.310 -2.894 4.231 1.00 4.37 C ATOM 432 CD1 LEU A 25 12.917 -3.385 2.924 1.00 4.95 C ATOM 433 CD2 LEU A 25 13.405 -2.567 5.233 1.00 5.09 C ATOM 0 H LEU A 25 10.291 -3.917 3.814 1.00 1.55 H new ATOM 0 HA LEU A 25 9.363 -1.179 3.538 1.00 2.24 H new ATOM 0 HB2 LEU A 25 11.979 -0.906 3.489 1.00 3.36 H new ATOM 0 HB3 LEU A 25 11.141 -1.258 4.987 1.00 3.36 H new ATOM 0 HG LEU A 25 11.691 -3.698 4.630 1.00 4.37 H new ATOM 0 HD11 LEU A 25 13.551 -4.250 3.119 1.00 4.95 H new ATOM 0 HD12 LEU A 25 12.120 -3.667 2.236 1.00 4.95 H new ATOM 0 HD13 LEU A 25 13.516 -2.590 2.480 1.00 4.95 H new ATOM 0 HD21 LEU A 25 14.039 -3.442 5.378 1.00 5.09 H new ATOM 0 HD22 LEU A 25 14.008 -1.741 4.856 1.00 5.09 H new ATOM 0 HD23 LEU A 25 12.955 -2.283 6.184 1.00 5.09 H new ATOM 445 N ARG A 26 9.341 -2.111 0.926 1.00 1.41 N ATOM 446 CA ARG A 26 9.425 -1.948 -0.509 1.00 1.51 C ATOM 447 C ARG A 26 8.917 -0.564 -0.929 1.00 1.64 C ATOM 448 O ARG A 26 9.588 0.131 -1.690 1.00 2.00 O ATOM 449 CB ARG A 26 8.657 -3.077 -1.211 1.00 1.83 C ATOM 450 CG ARG A 26 8.347 -2.806 -2.672 1.00 1.85 C ATOM 451 CD ARG A 26 6.936 -2.269 -2.836 1.00 1.63 C ATOM 452 NE ARG A 26 6.716 -1.713 -4.170 1.00 1.93 N ATOM 453 CZ ARG A 26 5.614 -1.910 -4.897 1.00 2.37 C ATOM 454 NH1 ARG A 26 4.595 -2.600 -4.400 1.00 2.64 N ATOM 455 NH2 ARG A 26 5.525 -1.400 -6.120 1.00 2.82 N ATOM 0 H ARG A 26 8.471 -2.532 1.253 1.00 1.41 H new ATOM 0 HA ARG A 26 10.469 -2.012 -0.815 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.239 -3.996 -1.139 1.00 1.83 H new ATOM 0 HB3 ARG A 26 7.721 -3.250 -0.679 1.00 1.83 H new ATOM 0 HG2 ARG A 26 9.063 -2.088 -3.073 1.00 1.85 H new ATOM 0 HG3 ARG A 26 8.460 -3.724 -3.248 1.00 1.85 H new ATOM 0 HD2 ARG A 26 6.219 -3.070 -2.654 1.00 1.63 H new ATOM 0 HD3 ARG A 26 6.751 -1.499 -2.087 1.00 1.63 H new ATOM 0 HE ARG A 26 7.454 -1.136 -4.572 1.00 1.93 H new ATOM 0 HH11 ARG A 26 4.651 -2.984 -3.457 1.00 2.64 H new ATOM 0 HH12 ARG A 26 3.756 -2.746 -4.961 1.00 2.64 H new ATOM 0 HH21 ARG A 26 6.299 -0.858 -6.504 1.00 2.82 H new ATOM 0 HH22 ARG A 26 4.683 -1.551 -6.675 1.00 2.82 H new