USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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+ 166:sc= -0.0471 (180deg=-0.263) USER MOD Single : A 4 ASN : amide:sc= -0.0196 K(o=-0.02,f=-1.2!) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0652) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0789) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0692) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 140:sc= -3.57! USER MOD Single : A 20 HIS : no HD1:sc=-0.00657 X(o=-0.0066,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.092) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -10.204 1.009 0.260 1.00 2.07 N ATOM 28 CA LYS A 2 -9.211 0.015 0.669 1.00 1.95 C ATOM 29 C LYS A 2 -9.259 -1.227 -0.221 1.00 1.65 C ATOM 30 O LYS A 2 -9.954 -2.197 0.086 1.00 1.89 O ATOM 31 CB LYS A 2 -9.413 -0.392 2.133 1.00 2.32 C ATOM 32 CG LYS A 2 -9.426 0.779 3.105 1.00 2.94 C ATOM 33 CD LYS A 2 -9.831 0.342 4.503 1.00 3.78 C ATOM 34 CE LYS A 2 -9.911 1.524 5.458 1.00 4.77 C ATOM 35 NZ LYS A 2 -10.944 2.513 5.046 1.00 5.53 N ATOM 0 HA LYS A 2 -8.231 0.479 0.560 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -10.354 -0.935 2.222 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.619 -1.081 2.421 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -8.437 1.236 3.138 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -10.117 1.542 2.747 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -10.798 -0.160 4.462 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.111 -0.384 4.881 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -10.136 1.163 6.462 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -8.939 2.016 5.507 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -11.131 3.168 5.832 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -10.603 3.049 4.223 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -11.822 2.014 4.795 1.00 5.53 H new ATOM 49 N CYS A 3 -8.496 -1.203 -1.310 1.00 1.55 N ATOM 50 CA CYS A 3 -8.414 -2.346 -2.223 1.00 1.38 C ATOM 51 C CYS A 3 -7.634 -3.488 -1.577 1.00 1.24 C ATOM 52 O CYS A 3 -7.462 -4.556 -2.168 1.00 2.20 O ATOM 53 CB CYS A 3 -7.725 -1.936 -3.525 1.00 1.52 C ATOM 54 SG CYS A 3 -7.539 -0.135 -3.739 1.00 1.84 S ATOM 0 H CYS A 3 -7.924 -0.405 -1.585 1.00 1.55 H new ATOM 0 HA CYS A 3 -9.428 -2.682 -2.441 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -6.739 -2.398 -3.562 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -8.295 -2.333 -4.365 1.00 1.52 H new ATOM 59 N ASN A 4 -7.161 -3.230 -0.359 1.00 0.70 N ATOM 60 CA ASN A 4 -6.385 -4.182 0.422 1.00 0.87 C ATOM 61 C ASN A 4 -5.010 -4.397 -0.192 1.00 0.68 C ATOM 62 O ASN A 4 -4.154 -3.514 -0.122 1.00 1.02 O ATOM 63 CB ASN A 4 -7.128 -5.513 0.603 1.00 1.25 C ATOM 64 CG ASN A 4 -8.366 -5.367 1.464 1.00 2.18 C ATOM 65 OD1 ASN A 4 -8.437 -4.485 2.320 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.343 -6.235 1.255 1.00 2.72 N ATOM 0 H ASN A 4 -7.310 -2.340 0.117 1.00 0.70 H new ATOM 0 HA ASN A 4 -6.248 -3.754 1.415 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.412 -5.904 -0.374 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.457 -6.243 1.056 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.195 -6.188 1.814 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -9.244 -6.951 0.535 1.00 2.72 H new ATOM 73 N PHE A 5 -4.800 -5.543 -0.813 1.00 0.48 N ATOM 74 CA PHE A 5 -3.503 -5.864 -1.381 1.00 0.38 C ATOM 75 C PHE A 5 -3.159 -4.918 -2.515 1.00 0.34 C ATOM 76 O PHE A 5 -4.026 -4.533 -3.304 1.00 0.42 O ATOM 77 CB PHE A 5 -3.457 -7.309 -1.861 1.00 0.52 C ATOM 78 CG PHE A 5 -4.567 -7.675 -2.814 1.00 0.80 C ATOM 79 CD1 PHE A 5 -5.809 -8.066 -2.338 1.00 1.16 C ATOM 80 CD2 PHE A 5 -4.366 -7.626 -4.184 1.00 1.02 C ATOM 81 CE1 PHE A 5 -6.827 -8.397 -3.211 1.00 1.54 C ATOM 82 CE2 PHE A 5 -5.380 -7.956 -5.059 1.00 1.41 C ATOM 83 CZ PHE A 5 -6.612 -8.343 -4.573 1.00 1.62 C ATOM 0 H PHE A 5 -5.509 -6.266 -0.937 1.00 0.48 H new ATOM 0 HA PHE A 5 -2.758 -5.743 -0.595 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -2.499 -7.488 -2.349 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -3.502 -7.970 -0.996 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -5.982 -8.112 -1.273 1.00 1.16 H new ATOM 0 HD2 PHE A 5 -3.404 -7.326 -4.572 1.00 1.02 H new ATOM 0 HE1 PHE A 5 -7.791 -8.698 -2.828 1.00 1.54 H new ATOM 0 HE2 PHE A 5 -5.210 -7.911 -6.125 1.00 1.41 H new ATOM 0 HZ PHE A 5 -7.406 -8.603 -5.257 1.00 1.62 H new ATOM 93 N LEU A 6 -1.886 -4.553 -2.574 1.00 0.36 N ATOM 94 CA LEU A 6 -1.383 -3.595 -3.551 1.00 0.46 C ATOM 95 C LEU A 6 -2.246 -2.335 -3.566 1.00 0.51 C ATOM 96 O LEU A 6 -2.711 -1.908 -4.623 1.00 0.70 O ATOM 97 CB LEU A 6 -1.308 -4.208 -4.963 1.00 0.50 C ATOM 98 CG LEU A 6 -0.241 -5.299 -5.193 1.00 0.54 C ATOM 99 CD1 LEU A 6 1.149 -4.830 -4.773 1.00 0.65 C ATOM 100 CD2 LEU A 6 -0.615 -6.596 -4.490 1.00 0.60 C ATOM 0 H LEU A 6 -1.170 -4.914 -1.944 1.00 0.36 H new ATOM 0 HA LEU A 6 -0.371 -3.325 -3.250 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -2.284 -4.632 -5.202 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -1.128 -3.402 -5.674 1.00 0.50 H new ATOM 0 HG LEU A 6 -0.209 -5.495 -6.265 1.00 0.54 H new ATOM 0 HD11 LEU A 6 1.871 -5.627 -4.951 1.00 0.65 H new ATOM 0 HD12 LEU A 6 1.428 -3.951 -5.355 1.00 0.65 H new ATOM 0 HD13 LEU A 6 1.143 -4.576 -3.713 1.00 0.65 H new ATOM 0 HD21 LEU A 6 0.157 -7.344 -4.672 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -0.702 -6.417 -3.418 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.568 -6.957 -4.876 1.00 0.60 H new ATOM 112 N CYS A 7 -2.449 -1.734 -2.392 1.00 0.44 N ATOM 113 CA CYS A 7 -3.354 -0.584 -2.283 1.00 0.51 C ATOM 114 C CYS A 7 -3.389 -0.037 -0.863 1.00 0.51 C ATOM 115 O CYS A 7 -3.616 1.150 -0.660 1.00 0.75 O ATOM 116 CB CYS A 7 -4.778 -0.965 -2.719 1.00 0.54 C ATOM 117 SG CYS A 7 -6.016 0.359 -2.486 1.00 1.35 S ATOM 0 H CYS A 7 -2.009 -2.017 -1.516 1.00 0.44 H new ATOM 0 HA CYS A 7 -2.970 0.191 -2.946 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -4.760 -1.248 -3.771 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -5.094 -1.845 -2.158 1.00 0.54 H new ATOM 122 N LYS A 8 -3.200 -0.918 0.107 1.00 0.44 N ATOM 123 CA LYS A 8 -3.159 -0.531 1.514 1.00 0.43 C ATOM 124 C LYS A 8 -2.421 -1.589 2.327 1.00 0.55 C ATOM 125 O LYS A 8 -1.829 -1.299 3.363 1.00 1.05 O ATOM 126 CB LYS A 8 -4.585 -0.359 2.040 1.00 0.47 C ATOM 127 CG LYS A 8 -4.674 -0.063 3.528 1.00 0.60 C ATOM 128 CD LYS A 8 -6.102 0.252 3.928 1.00 0.84 C ATOM 129 CE LYS A 8 -6.254 0.410 5.426 1.00 1.55 C ATOM 130 NZ LYS A 8 -6.103 -0.880 6.147 1.00 2.26 N ATOM 0 H LYS A 8 -3.071 -1.917 -0.054 1.00 0.44 H new ATOM 0 HA LYS A 8 -2.627 0.415 1.611 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.066 0.451 1.491 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.149 -1.267 1.828 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.313 -0.920 4.096 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.028 0.779 3.775 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.422 1.169 3.433 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.759 -0.545 3.580 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.510 1.117 5.792 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -7.233 0.835 5.647 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.348 -0.748 7.149 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -6.737 -1.589 5.726 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -5.119 -1.207 6.071 1.00 2.26 H new ATOM 144 N LEU A 9 -2.494 -2.821 1.846 1.00 0.36 N ATOM 145 CA LEU A 9 -1.860 -3.957 2.500 1.00 0.54 C ATOM 146 C LEU A 9 -0.501 -4.290 1.893 1.00 0.71 C ATOM 147 O LEU A 9 0.521 -4.143 2.554 1.00 1.52 O ATOM 148 CB LEU A 9 -2.770 -5.173 2.409 1.00 0.55 C ATOM 149 CG LEU A 9 -3.699 -5.394 3.610 1.00 0.77 C ATOM 150 CD1 LEU A 9 -4.603 -4.194 3.838 1.00 1.04 C ATOM 151 CD2 LEU A 9 -4.527 -6.654 3.414 1.00 1.17 C ATOM 0 H LEU A 9 -2.995 -3.062 0.991 1.00 0.36 H new ATOM 0 HA LEU A 9 -1.696 -3.684 3.543 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.381 -5.081 1.511 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.150 -6.061 2.283 1.00 0.55 H new ATOM 0 HG LEU A 9 -3.077 -5.516 4.497 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -5.249 -4.383 4.696 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -3.994 -3.311 4.030 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.216 -4.027 2.952 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.181 -6.797 4.274 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.131 -6.556 2.512 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -3.864 -7.513 3.315 1.00 1.17 H new ATOM 163 N LYS A 10 -0.483 -4.796 0.656 1.00 0.46 N ATOM 164 CA LYS A 10 0.787 -5.152 0.027 1.00 0.57 C ATOM 165 C LYS A 10 1.638 -3.914 -0.271 1.00 0.77 C ATOM 166 O LYS A 10 2.562 -3.628 0.480 1.00 1.83 O ATOM 167 CB LYS A 10 0.578 -5.968 -1.245 1.00 0.67 C ATOM 168 CG LYS A 10 1.807 -6.753 -1.667 1.00 1.07 C ATOM 169 CD LYS A 10 2.108 -7.892 -0.703 1.00 1.20 C ATOM 170 CE LYS A 10 1.011 -8.942 -0.726 1.00 1.11 C ATOM 171 NZ LYS A 10 0.989 -9.702 -2.004 1.00 1.42 N ATOM 0 H LYS A 10 -1.311 -4.964 0.085 1.00 0.46 H new ATOM 0 HA LYS A 10 1.327 -5.772 0.743 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.251 -6.659 -1.092 1.00 0.67 H new ATOM 0 HB3 LYS A 10 0.289 -5.298 -2.054 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.655 -7.155 -2.669 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.666 -6.084 -1.719 1.00 1.07 H new ATOM 0 HD2 LYS A 10 3.060 -8.352 -0.967 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.215 -7.497 0.307 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.155 -9.634 0.104 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.045 -8.460 -0.575 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 0.345 -10.513 -1.914 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 0.660 -9.082 -2.771 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 1.947 -10.043 -2.221 1.00 1.42 H new ATOM 185 N GLU A 11 1.338 -3.197 -1.368 1.00 0.65 N ATOM 186 CA GLU A 11 2.071 -1.971 -1.715 1.00 0.62 C ATOM 187 C GLU A 11 1.694 -1.469 -3.107 1.00 0.73 C ATOM 188 O GLU A 11 0.919 -2.103 -3.801 1.00 1.08 O ATOM 189 CB GLU A 11 3.589 -2.216 -1.694 1.00 1.17 C ATOM 190 CG GLU A 11 4.052 -3.166 -2.794 1.00 2.19 C ATOM 191 CD GLU A 11 5.509 -3.569 -2.679 1.00 3.07 C ATOM 192 OE1 GLU A 11 6.381 -2.686 -2.811 1.00 3.61 O ATOM 193 OE2 GLU A 11 5.793 -4.763 -2.442 1.00 3.65 O ATOM 0 H GLU A 11 0.598 -3.445 -2.025 1.00 0.65 H new ATOM 0 HA GLU A 11 1.799 -1.223 -0.970 1.00 0.62 H new ATOM 0 HB2 GLU A 11 4.107 -1.263 -1.802 1.00 1.17 H new ATOM 0 HB3 GLU A 11 3.873 -2.625 -0.724 1.00 1.17 H new ATOM 0 HG2 GLU A 11 3.433 -4.063 -2.771 1.00 2.19 H new ATOM 0 HG3 GLU A 11 3.891 -2.692 -3.762 1.00 2.19 H new ATOM 200 N LYS A 12 2.253 -0.312 -3.469 1.00 0.81 N ATOM 201 CA LYS A 12 2.214 0.244 -4.834 1.00 1.17 C ATOM 202 C LYS A 12 2.575 1.726 -4.795 1.00 1.32 C ATOM 203 O LYS A 12 2.414 2.387 -3.766 1.00 2.11 O ATOM 204 CB LYS A 12 0.866 0.018 -5.562 1.00 1.38 C ATOM 205 CG LYS A 12 -0.356 0.711 -4.965 1.00 1.40 C ATOM 206 CD LYS A 12 -0.504 2.158 -5.431 1.00 1.23 C ATOM 207 CE LYS A 12 -0.557 2.277 -6.952 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.621 1.424 -7.553 1.00 1.86 N ATOM 0 H LYS A 12 2.758 0.282 -2.811 1.00 0.81 H new ATOM 0 HA LYS A 12 2.954 -0.302 -5.420 1.00 1.17 H new ATOM 0 HB2 LYS A 12 0.976 0.350 -6.594 1.00 1.38 H new ATOM 0 HB3 LYS A 12 0.670 -1.054 -5.591 1.00 1.38 H new ATOM 0 HG2 LYS A 12 -1.253 0.154 -5.236 1.00 1.40 H new ATOM 0 HG3 LYS A 12 -0.284 0.690 -3.878 1.00 1.40 H new ATOM 0 HD2 LYS A 12 -1.412 2.583 -5.004 1.00 1.23 H new ATOM 0 HD3 LYS A 12 0.332 2.746 -5.052 1.00 1.23 H new ATOM 0 HE2 LYS A 12 -0.731 3.317 -7.226 1.00 1.45 H new ATOM 0 HE3 LYS A 12 0.410 1.995 -7.369 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -1.696 1.628 -8.570 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.380 0.421 -7.418 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -2.531 1.627 -7.091 1.00 1.86 H new ATOM 222 N LEU A 13 3.073 2.230 -5.922 1.00 1.21 N ATOM 223 CA LEU A 13 3.552 3.609 -6.030 1.00 1.25 C ATOM 224 C LEU A 13 2.436 4.613 -5.776 1.00 1.08 C ATOM 225 O LEU A 13 1.615 4.875 -6.658 1.00 1.49 O ATOM 226 CB LEU A 13 4.154 3.866 -7.423 1.00 1.56 C ATOM 227 CG LEU A 13 5.555 3.292 -7.686 1.00 1.95 C ATOM 228 CD1 LEU A 13 6.562 3.852 -6.695 1.00 2.30 C ATOM 229 CD2 LEU A 13 5.550 1.772 -7.644 1.00 2.53 C ATOM 0 H LEU A 13 3.156 1.695 -6.787 1.00 1.21 H new ATOM 0 HA LEU A 13 4.320 3.742 -5.268 1.00 1.25 H new ATOM 0 HB2 LEU A 13 3.473 3.456 -8.169 1.00 1.56 H new ATOM 0 HB3 LEU A 13 4.192 4.943 -7.584 1.00 1.56 H new ATOM 0 HG LEU A 13 5.853 3.596 -8.690 1.00 1.95 H new ATOM 0 HD11 LEU A 13 7.547 3.432 -6.900 1.00 2.30 H new ATOM 0 HD12 LEU A 13 6.603 4.937 -6.792 1.00 2.30 H new ATOM 0 HD13 LEU A 13 6.260 3.589 -5.681 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.557 1.399 -7.834 1.00 2.53 H new ATOM 0 HD22 LEU A 13 5.218 1.436 -6.661 1.00 2.53 H new ATOM 0 HD23 LEU A 13 4.872 1.389 -8.406 1.00 2.53 H new ATOM 241 N ARG A 14 2.406 5.181 -4.574 1.00 0.85 N ATOM 242 CA ARG A 14 1.411 6.191 -4.246 1.00 0.78 C ATOM 243 C ARG A 14 1.796 6.956 -2.985 1.00 0.70 C ATOM 244 O ARG A 14 1.758 8.183 -2.979 1.00 1.17 O ATOM 245 CB ARG A 14 0.031 5.548 -4.075 1.00 0.82 C ATOM 246 CG ARG A 14 -1.098 6.553 -3.901 1.00 1.09 C ATOM 247 CD ARG A 14 -1.128 7.572 -5.031 1.00 1.35 C ATOM 248 NE ARG A 14 -1.233 6.940 -6.343 1.00 1.91 N ATOM 249 CZ ARG A 14 -0.709 7.447 -7.458 1.00 2.53 C ATOM 250 NH1 ARG A 14 -0.045 8.600 -7.422 1.00 2.74 N ATOM 251 NH2 ARG A 14 -0.855 6.803 -8.609 1.00 3.29 N ATOM 0 H ARG A 14 3.054 4.960 -3.818 1.00 0.85 H new ATOM 0 HA ARG A 14 1.370 6.900 -5.073 1.00 0.78 H new ATOM 0 HB2 ARG A 14 -0.180 4.926 -4.945 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.053 4.887 -3.208 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -2.051 6.026 -3.862 1.00 1.09 H new ATOM 0 HG3 ARG A 14 -0.981 7.070 -2.949 1.00 1.09 H new ATOM 0 HD2 ARG A 14 -1.972 8.247 -4.887 1.00 1.35 H new ATOM 0 HD3 ARG A 14 -0.224 8.179 -4.994 1.00 1.35 H new ATOM 0 HE ARG A 14 -1.738 6.057 -6.410 1.00 1.91 H new ATOM 0 HH11 ARG A 14 0.064 9.098 -6.539 1.00 2.74 H new ATOM 0 HH12 ARG A 14 0.355 8.985 -8.278 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -1.368 5.922 -8.639 1.00 3.29 H new ATOM 0 HH22 ARG A 14 -0.455 7.189 -9.464 1.00 3.29 H new ATOM 265 N THR A 15 2.174 6.230 -1.935 1.00 0.64 N ATOM 266 CA THR A 15 2.499 6.825 -0.643 1.00 0.80 C ATOM 267 C THR A 15 1.343 7.667 -0.090 1.00 0.76 C ATOM 268 O THR A 15 1.143 8.823 -0.480 1.00 1.63 O ATOM 269 CB THR A 15 3.789 7.659 -0.708 1.00 1.58 C ATOM 270 OG1 THR A 15 4.890 6.806 -1.035 1.00 2.32 O ATOM 271 CG2 THR A 15 4.056 8.332 0.620 1.00 2.42 C ATOM 0 H THR A 15 2.263 5.214 -1.957 1.00 0.64 H new ATOM 0 HA THR A 15 2.666 5.996 0.045 1.00 0.80 H new ATOM 0 HB THR A 15 3.671 8.426 -1.473 1.00 1.58 H new ATOM 0 HG1 THR A 15 5.713 7.336 -1.079 1.00 2.32 H new ATOM 0 HG21 THR A 15 4.973 8.917 0.553 1.00 2.42 H new ATOM 0 HG22 THR A 15 3.223 8.990 0.869 1.00 2.42 H new ATOM 0 HG23 THR A 15 4.165 7.575 1.396 1.00 2.42 H new ATOM 279 N VAL A 16 0.606 7.060 0.835 1.00 0.50 N ATOM 280 CA VAL A 16 -0.602 7.637 1.418 1.00 0.96 C ATOM 281 C VAL A 16 -1.321 6.512 2.189 1.00 0.62 C ATOM 282 O VAL A 16 -0.651 5.734 2.868 1.00 0.69 O ATOM 283 CB VAL A 16 -1.500 8.286 0.317 1.00 1.80 C ATOM 284 CG1 VAL A 16 -2.115 7.254 -0.621 1.00 2.68 C ATOM 285 CG2 VAL A 16 -2.560 9.200 0.925 1.00 2.46 C ATOM 0 H VAL A 16 0.835 6.138 1.207 1.00 0.50 H new ATOM 0 HA VAL A 16 -0.358 8.446 2.107 1.00 0.96 H new ATOM 0 HB VAL A 16 -0.844 8.905 -0.295 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -2.729 7.760 -1.366 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -1.322 6.698 -1.121 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -2.735 6.565 -0.048 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -3.166 9.634 0.130 1.00 2.46 H new ATOM 0 HG22 VAL A 16 -3.198 8.622 1.594 1.00 2.46 H new ATOM 0 HG23 VAL A 16 -2.074 9.998 1.487 1.00 2.46 H new ATOM 295 N ILE A 17 -2.648 6.410 2.096 1.00 0.54 N ATOM 296 CA ILE A 17 -3.376 5.257 2.632 1.00 0.52 C ATOM 297 C ILE A 17 -2.798 3.959 2.060 1.00 0.50 C ATOM 298 O ILE A 17 -2.801 2.919 2.716 1.00 0.63 O ATOM 299 CB ILE A 17 -4.904 5.370 2.331 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.655 4.054 2.632 1.00 1.03 C ATOM 301 CG2 ILE A 17 -5.143 5.812 0.892 1.00 1.26 C ATOM 302 CD1 ILE A 17 -5.770 3.105 1.447 1.00 0.96 C ATOM 0 H ILE A 17 -3.241 7.112 1.654 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.255 5.243 3.715 1.00 0.52 H new ATOM 0 HB ILE A 17 -5.307 6.131 2.999 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -5.145 3.538 3.446 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -6.657 4.296 2.986 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -6.215 5.883 0.707 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -4.681 6.786 0.729 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.705 5.083 0.210 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.311 2.209 1.750 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -6.308 3.598 0.637 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -4.773 2.828 1.104 1.00 0.96 H new ATOM 314 N THR A 18 -2.280 4.049 0.841 1.00 0.57 N ATOM 315 CA THR A 18 -1.654 2.919 0.178 1.00 0.73 C ATOM 316 C THR A 18 -0.475 2.379 0.974 1.00 0.85 C ATOM 317 O THR A 18 -0.475 1.228 1.399 1.00 1.38 O ATOM 318 CB THR A 18 -1.176 3.320 -1.222 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.288 3.791 -1.990 1.00 1.01 O ATOM 320 CG2 THR A 18 -0.519 2.147 -1.925 1.00 1.26 C ATOM 0 H THR A 18 -2.283 4.906 0.288 1.00 0.57 H new ATOM 0 HA THR A 18 -2.406 2.133 0.102 1.00 0.73 H new ATOM 0 HB THR A 18 -0.437 4.115 -1.124 1.00 0.92 H new ATOM 0 HG1 THR A 18 -1.982 4.049 -2.885 1.00 1.01 H new ATOM 0 HG21 THR A 18 -0.188 2.456 -2.917 1.00 1.26 H new ATOM 0 HG22 THR A 18 0.340 1.810 -1.345 1.00 1.26 H new ATOM 0 HG23 THR A 18 -1.236 1.332 -2.020 1.00 1.26 H new ATOM 328 N SER A 19 0.515 3.227 1.182 1.00 0.55 N ATOM 329 CA SER A 19 1.714 2.844 1.903 1.00 0.65 C ATOM 330 C SER A 19 1.491 2.936 3.414 1.00 0.57 C ATOM 331 O SER A 19 2.355 3.395 4.166 1.00 0.68 O ATOM 332 CB SER A 19 2.860 3.748 1.463 1.00 0.82 C ATOM 333 OG SER A 19 2.523 5.111 1.661 1.00 1.58 O ATOM 0 H SER A 19 0.511 4.194 0.858 1.00 0.55 H new ATOM 0 HA SER A 19 1.963 1.808 1.675 1.00 0.65 H new ATOM 0 HB2 SER A 19 3.760 3.504 2.027 1.00 0.82 H new ATOM 0 HB3 SER A 19 3.086 3.572 0.411 1.00 0.82 H new ATOM 0 HG SER A 19 3.304 5.595 2.001 1.00 1.58 H new ATOM 339 N HIS A 20 0.308 2.515 3.844 1.00 0.50 N ATOM 340 CA HIS A 20 -0.038 2.468 5.256 1.00 0.48 C ATOM 341 C HIS A 20 0.759 1.353 5.907 1.00 0.47 C ATOM 342 O HIS A 20 1.531 1.574 6.840 1.00 0.71 O ATOM 343 CB HIS A 20 -1.543 2.219 5.417 1.00 0.51 C ATOM 344 CG HIS A 20 -2.049 2.384 6.818 1.00 0.78 C ATOM 345 ND1 HIS A 20 -2.345 3.610 7.371 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.324 1.467 7.774 1.00 1.50 C ATOM 347 CE1 HIS A 20 -2.779 3.441 8.605 1.00 1.65 C ATOM 348 NE2 HIS A 20 -2.777 2.151 8.874 1.00 1.62 N ATOM 0 H HIS A 20 -0.436 2.197 3.223 1.00 0.50 H new ATOM 0 HA HIS A 20 0.201 3.417 5.735 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -2.085 2.904 4.765 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.771 1.208 5.078 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.209 0.397 7.688 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -3.084 4.227 9.280 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -3.065 1.729 9.757 1.00 1.62 H new ATOM 357 N ILE A 21 0.564 0.157 5.389 1.00 0.43 N ATOM 358 CA ILE A 21 1.408 -0.975 5.706 1.00 0.57 C ATOM 359 C ILE A 21 1.836 -1.602 4.397 1.00 0.70 C ATOM 360 O ILE A 21 1.130 -1.486 3.397 1.00 1.77 O ATOM 361 CB ILE A 21 0.699 -2.036 6.581 1.00 0.75 C ATOM 362 CG1 ILE A 21 -0.552 -2.569 5.879 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.347 -1.458 7.945 1.00 1.22 C ATOM 364 CD1 ILE A 21 -1.161 -3.777 6.552 1.00 2.22 C ATOM 0 H ILE A 21 -0.188 -0.057 4.734 1.00 0.43 H new ATOM 0 HA ILE A 21 2.258 -0.619 6.287 1.00 0.57 H new ATOM 0 HB ILE A 21 1.385 -2.870 6.730 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.298 -1.775 5.834 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -0.298 -2.827 4.851 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.151 -2.219 8.545 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.258 -1.136 8.450 1.00 1.22 H new ATOM 0 HG23 ILE A 21 -0.318 -0.604 7.818 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -2.043 -4.097 5.997 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -0.432 -4.587 6.574 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -1.448 -3.520 7.572 1.00 2.22 H new ATOM 376 N ASP A 22 2.988 -2.234 4.384 1.00 0.64 N ATOM 377 CA ASP A 22 3.492 -2.817 3.156 1.00 0.61 C ATOM 378 C ASP A 22 3.737 -4.301 3.335 1.00 0.59 C ATOM 379 O ASP A 22 3.480 -4.855 4.410 1.00 0.70 O ATOM 380 CB ASP A 22 4.798 -2.147 2.715 1.00 0.83 C ATOM 381 CG ASP A 22 4.702 -0.639 2.616 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.288 -0.133 1.557 1.00 2.12 O ATOM 383 OD2 ASP A 22 5.083 0.038 3.595 1.00 1.93 O ATOM 0 H ASP A 22 3.589 -2.358 5.198 1.00 0.64 H new ATOM 0 HA ASP A 22 2.736 -2.658 2.387 1.00 0.61 H new ATOM 0 HB2 ASP A 22 5.587 -2.407 3.421 1.00 0.83 H new ATOM 0 HB3 ASP A 22 5.093 -2.548 1.746 1.00 0.83 H new ATOM 388 N LYS A 23 4.228 -4.939 2.278 1.00 0.60 N ATOM 389 CA LYS A 23 4.699 -6.322 2.348 1.00 0.70 C ATOM 390 C LYS A 23 5.594 -6.509 3.573 1.00 0.74 C ATOM 391 O LYS A 23 5.525 -7.526 4.262 1.00 1.03 O ATOM 392 CB LYS A 23 5.437 -6.727 1.050 1.00 0.89 C ATOM 393 CG LYS A 23 6.715 -5.943 0.734 1.00 1.00 C ATOM 394 CD LYS A 23 6.460 -4.446 0.650 1.00 1.32 C ATOM 395 CE LYS A 23 7.605 -3.685 0.018 1.00 1.39 C ATOM 396 NZ LYS A 23 8.924 -4.041 0.600 1.00 1.96 N ATOM 0 H LYS A 23 4.311 -4.517 1.353 1.00 0.60 H new ATOM 0 HA LYS A 23 3.834 -6.978 2.448 1.00 0.70 H new ATOM 0 HB2 LYS A 23 5.690 -7.785 1.114 1.00 0.89 H new ATOM 0 HB3 LYS A 23 4.748 -6.614 0.213 1.00 0.89 H new ATOM 0 HG2 LYS A 23 7.461 -6.141 1.504 1.00 1.00 H new ATOM 0 HG3 LYS A 23 7.131 -6.293 -0.211 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.552 -4.270 0.073 1.00 1.32 H new ATOM 0 HD3 LYS A 23 6.282 -4.057 1.652 1.00 1.32 H new ATOM 0 HE2 LYS A 23 7.620 -3.884 -1.053 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.436 -2.615 0.141 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 9.643 -3.367 0.269 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 8.867 -4.004 1.638 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 9.187 -5.002 0.302 1.00 1.96 H new ATOM 410 N VAL A 24 6.412 -5.497 3.850 1.00 0.82 N ATOM 411 CA VAL A 24 7.154 -5.420 5.094 1.00 1.06 C ATOM 412 C VAL A 24 6.974 -4.028 5.694 1.00 1.27 C ATOM 413 O VAL A 24 6.214 -3.857 6.647 1.00 2.02 O ATOM 414 CB VAL A 24 8.655 -5.732 4.916 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.388 -5.618 6.244 1.00 2.33 C ATOM 416 CG2 VAL A 24 8.854 -7.117 4.320 1.00 2.70 C ATOM 0 H VAL A 24 6.575 -4.713 3.218 1.00 0.82 H new ATOM 0 HA VAL A 24 6.757 -6.181 5.766 1.00 1.06 H new ATOM 0 HB VAL A 24 9.072 -4.999 4.226 1.00 1.63 H new ATOM 0 HG11 VAL A 24 10.445 -5.842 6.097 1.00 2.33 H new ATOM 0 HG12 VAL A 24 9.282 -4.605 6.632 1.00 2.33 H new ATOM 0 HG13 VAL A 24 8.963 -6.326 6.956 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.920 -7.314 4.204 1.00 2.70 H new ATOM 0 HG22 VAL A 24 8.417 -7.864 4.982 1.00 2.70 H new ATOM 0 HG23 VAL A 24 8.368 -7.167 3.346 1.00 2.70 H new ATOM 426 N LEU A 25 7.643 -3.033 5.104 1.00 1.55 N ATOM 427 CA LEU A 25 7.477 -1.636 5.511 1.00 2.24 C ATOM 428 C LEU A 25 8.336 -0.718 4.645 1.00 1.74 C ATOM 429 O LEU A 25 9.469 -0.393 5.007 1.00 1.88 O ATOM 430 CB LEU A 25 7.862 -1.449 6.983 1.00 3.36 C ATOM 431 CG LEU A 25 7.550 -0.068 7.560 1.00 4.37 C ATOM 432 CD1 LEU A 25 6.048 0.147 7.651 1.00 4.95 C ATOM 433 CD2 LEU A 25 8.198 0.100 8.923 1.00 5.09 C ATOM 0 H LEU A 25 8.306 -3.170 4.341 1.00 1.55 H new ATOM 0 HA LEU A 25 6.427 -1.375 5.381 1.00 2.24 H new ATOM 0 HB2 LEU A 25 7.343 -2.201 7.577 1.00 3.36 H new ATOM 0 HB3 LEU A 25 8.930 -1.639 7.091 1.00 3.36 H new ATOM 0 HG LEU A 25 7.963 0.685 6.889 1.00 4.37 H new ATOM 0 HD11 LEU A 25 5.846 1.135 8.064 1.00 4.95 H new ATOM 0 HD12 LEU A 25 5.609 0.073 6.656 1.00 4.95 H new ATOM 0 HD13 LEU A 25 5.610 -0.613 8.298 1.00 4.95 H new ATOM 0 HD21 LEU A 25 7.965 1.089 9.317 1.00 5.09 H new ATOM 0 HD22 LEU A 25 7.817 -0.661 9.603 1.00 5.09 H new ATOM 0 HD23 LEU A 25 9.279 -0.007 8.828 1.00 5.09 H new ATOM 445 N ARG A 26 7.811 -0.306 3.499 1.00 1.41 N ATOM 446 CA ARG A 26 8.539 0.554 2.599 1.00 1.51 C ATOM 447 C ARG A 26 7.565 1.298 1.682 1.00 1.64 C ATOM 448 O ARG A 26 7.066 0.741 0.703 1.00 2.00 O ATOM 449 CB ARG A 26 9.559 -0.286 1.808 1.00 1.83 C ATOM 450 CG ARG A 26 10.146 0.399 0.590 1.00 1.85 C ATOM 451 CD ARG A 26 9.397 -0.008 -0.664 1.00 1.63 C ATOM 452 NE ARG A 26 9.721 0.844 -1.806 1.00 1.93 N ATOM 453 CZ ARG A 26 9.594 0.471 -3.078 1.00 2.37 C ATOM 454 NH1 ARG A 26 9.155 -0.744 -3.376 1.00 2.64 N ATOM 455 NH2 ARG A 26 9.907 1.312 -4.057 1.00 2.82 N ATOM 0 H ARG A 26 6.877 -0.560 3.176 1.00 1.41 H new ATOM 0 HA ARG A 26 9.090 1.308 3.161 1.00 1.51 H new ATOM 0 HB2 ARG A 26 10.373 -0.565 2.477 1.00 1.83 H new ATOM 0 HB3 ARG A 26 9.077 -1.210 1.489 1.00 1.83 H new ATOM 0 HG2 ARG A 26 10.096 1.481 0.715 1.00 1.85 H new ATOM 0 HG3 ARG A 26 11.200 0.138 0.492 1.00 1.85 H new ATOM 0 HD2 ARG A 26 9.636 -1.043 -0.907 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.325 0.036 -0.474 1.00 1.63 H new ATOM 0 HE ARG A 26 10.067 1.785 -1.617 1.00 1.93 H new ATOM 0 HH11 ARG A 26 8.913 -1.396 -2.630 1.00 2.64 H new ATOM 0 HH12 ARG A 26 9.059 -1.027 -4.351 1.00 2.64 H new ATOM 0 HH21 ARG A 26 10.246 2.248 -3.836 1.00 2.82 H new ATOM 0 HH22 ARG A 26 9.808 1.022 -5.030 1.00 2.82 H new