USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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+ -172:sc= 0 (180deg=-0.0576) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00721) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 0.764 (180deg=0.174) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.0599 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0314 USER MOD Single : A 19 SER OG : rot -59:sc= 0.31 USER MOD Single : A 20 HIS : no HD1:sc= -0.0959 X(o=-0.096,f=-0.14) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.141 (180deg=-0.476) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 -9.275 -0.245 2.248 1.00 2.07 N ATOM 28 CA LYS A 2 -8.387 -1.409 2.364 1.00 1.95 C ATOM 29 C LYS A 2 -8.385 -2.280 1.109 1.00 1.65 C ATOM 30 O LYS A 2 -7.343 -2.451 0.481 1.00 1.89 O ATOM 31 CB LYS A 2 -8.736 -2.259 3.585 1.00 2.32 C ATOM 32 CG LYS A 2 -8.154 -1.744 4.893 1.00 2.94 C ATOM 33 CD LYS A 2 -8.943 -2.268 6.084 1.00 3.78 C ATOM 34 CE LYS A 2 -8.316 -1.862 7.407 1.00 4.77 C ATOM 35 NZ LYS A 2 -7.035 -2.571 7.661 1.00 5.53 N ATOM 0 HA LYS A 2 -7.382 -1.006 2.487 1.00 1.95 H new ATOM 0 HB2 LYS A 2 -9.821 -2.311 3.679 1.00 2.32 H new ATOM 0 HB3 LYS A 2 -8.381 -3.276 3.419 1.00 2.32 H new ATOM 0 HG2 LYS A 2 -7.112 -2.053 4.978 1.00 2.94 H new ATOM 0 HG3 LYS A 2 -8.165 -0.654 4.896 1.00 2.94 H new ATOM 0 HD2 LYS A 2 -9.964 -1.891 6.036 1.00 3.78 H new ATOM 0 HD3 LYS A 2 -9.002 -3.355 6.030 1.00 3.78 H new ATOM 0 HE2 LYS A 2 -8.141 -0.786 7.409 1.00 4.77 H new ATOM 0 HE3 LYS A 2 -9.013 -2.073 8.218 1.00 4.77 H new ATOM 0 HZ1 LYS A 2 -6.712 -2.368 8.629 1.00 5.53 H new ATOM 0 HZ2 LYS A 2 -7.177 -3.595 7.551 1.00 5.53 H new ATOM 0 HZ3 LYS A 2 -6.318 -2.246 6.981 1.00 5.53 H new ATOM 49 N CYS A 3 -9.546 -2.826 0.758 1.00 1.55 N ATOM 50 CA CYS A 3 -9.660 -3.786 -0.341 1.00 1.38 C ATOM 51 C CYS A 3 -8.799 -5.011 -0.039 1.00 1.24 C ATOM 52 O CYS A 3 -8.604 -5.383 1.122 1.00 2.20 O ATOM 53 CB CYS A 3 -9.199 -3.181 -1.677 1.00 1.52 C ATOM 54 SG CYS A 3 -9.734 -1.472 -2.003 1.00 1.84 S ATOM 0 H CYS A 3 -10.430 -2.619 1.223 1.00 1.55 H new ATOM 0 HA CYS A 3 -10.711 -4.062 -0.430 1.00 1.38 H new ATOM 0 HB2 CYS A 3 -8.110 -3.213 -1.712 1.00 1.52 H new ATOM 0 HB3 CYS A 3 -9.562 -3.815 -2.485 1.00 1.52 H new ATOM 59 N ASN A 4 -8.294 -5.638 -1.088 1.00 0.70 N ATOM 60 CA ASN A 4 -7.303 -6.689 -0.947 1.00 0.87 C ATOM 61 C ASN A 4 -5.917 -6.085 -1.132 1.00 0.68 C ATOM 62 O ASN A 4 -5.732 -4.878 -0.959 1.00 1.02 O ATOM 63 CB ASN A 4 -7.541 -7.800 -1.980 1.00 1.25 C ATOM 64 CG ASN A 4 -8.723 -8.689 -1.632 1.00 2.18 C ATOM 65 OD1 ASN A 4 -8.564 -9.727 -0.992 1.00 2.90 O ATOM 66 ND2 ASN A 4 -9.912 -8.289 -2.048 1.00 2.72 N ATOM 0 H ASN A 4 -8.557 -5.435 -2.052 1.00 0.70 H new ATOM 0 HA ASN A 4 -7.383 -7.131 0.046 1.00 0.87 H new ATOM 0 HB2 ASN A 4 -7.708 -7.349 -2.958 1.00 1.25 H new ATOM 0 HB3 ASN A 4 -6.643 -8.413 -2.060 1.00 1.25 H new ATOM 0 HD21 ASN A 4 -10.740 -8.848 -1.840 1.00 2.72 H new ATOM 0 HD22 ASN A 4 -10.002 -7.421 -2.577 1.00 2.72 H new ATOM 73 N PHE A 5 -4.946 -6.917 -1.464 1.00 0.48 N ATOM 74 CA PHE A 5 -3.625 -6.434 -1.835 1.00 0.38 C ATOM 75 C PHE A 5 -3.730 -5.432 -2.991 1.00 0.34 C ATOM 76 O PHE A 5 -4.618 -5.551 -3.840 1.00 0.42 O ATOM 77 CB PHE A 5 -2.725 -7.621 -2.209 1.00 0.52 C ATOM 78 CG PHE A 5 -3.373 -8.616 -3.135 1.00 0.80 C ATOM 79 CD1 PHE A 5 -3.394 -8.395 -4.503 1.00 1.02 C ATOM 80 CD2 PHE A 5 -3.966 -9.765 -2.641 1.00 1.16 C ATOM 81 CE1 PHE A 5 -3.990 -9.302 -5.357 1.00 1.41 C ATOM 82 CE2 PHE A 5 -4.564 -10.675 -3.489 1.00 1.54 C ATOM 83 CZ PHE A 5 -4.561 -10.462 -4.840 1.00 1.62 C ATOM 0 H PHE A 5 -5.046 -7.932 -1.485 1.00 0.48 H new ATOM 0 HA PHE A 5 -3.178 -5.917 -0.986 1.00 0.38 H new ATOM 0 HB2 PHE A 5 -1.818 -7.241 -2.679 1.00 0.52 H new ATOM 0 HB3 PHE A 5 -2.421 -8.134 -1.297 1.00 0.52 H new ATOM 0 HD1 PHE A 5 -2.939 -7.503 -4.906 1.00 1.02 H new ATOM 0 HD2 PHE A 5 -3.961 -9.952 -1.577 1.00 1.16 H new ATOM 0 HE1 PHE A 5 -4.013 -9.113 -6.420 1.00 1.41 H new ATOM 0 HE2 PHE A 5 -5.036 -11.558 -3.084 1.00 1.54 H new ATOM 0 HZ PHE A 5 -5.000 -11.192 -5.504 1.00 1.62 H new ATOM 93 N LEU A 6 -2.822 -4.454 -3.019 1.00 0.36 N ATOM 94 CA LEU A 6 -2.884 -3.356 -3.981 1.00 0.46 C ATOM 95 C LEU A 6 -4.180 -2.541 -3.829 1.00 0.51 C ATOM 96 O LEU A 6 -5.101 -2.637 -4.646 1.00 0.70 O ATOM 97 CB LEU A 6 -2.715 -3.860 -5.424 1.00 0.50 C ATOM 98 CG LEU A 6 -1.315 -4.388 -5.793 1.00 0.54 C ATOM 99 CD1 LEU A 6 -0.221 -3.513 -5.202 1.00 0.65 C ATOM 100 CD2 LEU A 6 -1.136 -5.833 -5.361 1.00 0.60 C ATOM 0 H LEU A 6 -2.029 -4.402 -2.380 1.00 0.36 H new ATOM 0 HA LEU A 6 -2.049 -2.691 -3.762 1.00 0.46 H new ATOM 0 HB2 LEU A 6 -3.440 -4.656 -5.598 1.00 0.50 H new ATOM 0 HB3 LEU A 6 -2.966 -3.046 -6.104 1.00 0.50 H new ATOM 0 HG LEU A 6 -1.230 -4.348 -6.879 1.00 0.54 H new ATOM 0 HD11 LEU A 6 0.754 -3.912 -5.480 1.00 0.65 H new ATOM 0 HD12 LEU A 6 -0.320 -2.498 -5.585 1.00 0.65 H new ATOM 0 HD13 LEU A 6 -0.312 -3.501 -4.116 1.00 0.65 H new ATOM 0 HD21 LEU A 6 -0.138 -6.174 -5.636 1.00 0.60 H new ATOM 0 HD22 LEU A 6 -1.260 -5.908 -4.281 1.00 0.60 H new ATOM 0 HD23 LEU A 6 -1.882 -6.456 -5.856 1.00 0.60 H new ATOM 112 N CYS A 7 -4.218 -1.745 -2.765 1.00 0.44 N ATOM 113 CA CYS A 7 -5.300 -0.798 -2.474 1.00 0.51 C ATOM 114 C CYS A 7 -4.991 -0.074 -1.163 1.00 0.51 C ATOM 115 O CYS A 7 -5.373 1.082 -0.967 1.00 0.75 O ATOM 116 CB CYS A 7 -6.666 -1.492 -2.366 1.00 0.54 C ATOM 117 SG CYS A 7 -8.027 -0.372 -1.859 1.00 1.35 S ATOM 0 H CYS A 7 -3.480 -1.737 -2.061 1.00 0.44 H new ATOM 0 HA CYS A 7 -5.357 -0.090 -3.301 1.00 0.51 H new ATOM 0 HB2 CYS A 7 -6.914 -1.937 -3.330 1.00 0.54 H new ATOM 0 HB3 CYS A 7 -6.593 -2.308 -1.647 1.00 0.54 H new ATOM 122 N LYS A 8 -4.279 -0.779 -0.286 1.00 0.44 N ATOM 123 CA LYS A 8 -3.879 -0.270 1.026 1.00 0.43 C ATOM 124 C LYS A 8 -2.990 -1.299 1.736 1.00 0.55 C ATOM 125 O LYS A 8 -2.163 -0.949 2.581 1.00 1.05 O ATOM 126 CB LYS A 8 -5.127 0.026 1.868 1.00 0.47 C ATOM 127 CG LYS A 8 -4.846 0.549 3.268 1.00 0.60 C ATOM 128 CD LYS A 8 -6.119 1.021 3.951 1.00 0.84 C ATOM 129 CE LYS A 8 -5.855 1.444 5.384 1.00 1.55 C ATOM 130 NZ LYS A 8 -7.044 2.081 6.014 1.00 2.26 N ATOM 0 H LYS A 8 -3.960 -1.731 -0.468 1.00 0.44 H new ATOM 0 HA LYS A 8 -3.312 0.652 0.898 1.00 0.43 H new ATOM 0 HB2 LYS A 8 -5.739 0.756 1.339 1.00 0.47 H new ATOM 0 HB3 LYS A 8 -5.718 -0.886 1.949 1.00 0.47 H new ATOM 0 HG2 LYS A 8 -4.381 -0.236 3.865 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.134 1.372 3.214 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -6.543 1.858 3.395 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -6.859 0.221 3.937 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -5.560 0.573 5.969 1.00 1.55 H new ATOM 0 HE3 LYS A 8 -5.018 2.141 5.406 1.00 1.55 H new ATOM 0 HZ1 LYS A 8 -6.815 2.353 6.991 1.00 2.26 H new ATOM 0 HZ2 LYS A 8 -7.312 2.928 5.473 1.00 2.26 H new ATOM 0 HZ3 LYS A 8 -7.837 1.408 6.018 1.00 2.26 H new ATOM 144 N LEU A 9 -3.148 -2.562 1.345 1.00 0.36 N ATOM 145 CA LEU A 9 -2.486 -3.682 2.008 1.00 0.54 C ATOM 146 C LEU A 9 -1.088 -3.945 1.450 1.00 0.71 C ATOM 147 O LEU A 9 -0.114 -3.420 1.964 1.00 1.52 O ATOM 148 CB LEU A 9 -3.335 -4.950 1.889 1.00 0.55 C ATOM 149 CG LEU A 9 -4.476 -5.089 2.906 1.00 0.77 C ATOM 150 CD1 LEU A 9 -5.533 -4.017 2.701 1.00 1.04 C ATOM 151 CD2 LEU A 9 -5.099 -6.474 2.817 1.00 1.17 C ATOM 0 H LEU A 9 -3.738 -2.837 0.560 1.00 0.36 H new ATOM 0 HA LEU A 9 -2.377 -3.409 3.058 1.00 0.54 H new ATOM 0 HB2 LEU A 9 -3.761 -4.986 0.886 1.00 0.55 H new ATOM 0 HB3 LEU A 9 -2.678 -5.814 1.988 1.00 0.55 H new ATOM 0 HG LEU A 9 -4.055 -4.956 3.903 1.00 0.77 H new ATOM 0 HD11 LEU A 9 -6.327 -4.143 3.437 1.00 1.04 H new ATOM 0 HD12 LEU A 9 -5.081 -3.032 2.821 1.00 1.04 H new ATOM 0 HD13 LEU A 9 -5.951 -4.105 1.698 1.00 1.04 H new ATOM 0 HD21 LEU A 9 -5.907 -6.557 3.544 1.00 1.17 H new ATOM 0 HD22 LEU A 9 -5.496 -6.630 1.814 1.00 1.17 H new ATOM 0 HD23 LEU A 9 -4.341 -7.228 3.029 1.00 1.17 H new ATOM 163 N LYS A 10 -0.997 -4.761 0.401 1.00 0.46 N ATOM 164 CA LYS A 10 0.305 -5.163 -0.150 1.00 0.57 C ATOM 165 C LYS A 10 1.048 -3.972 -0.737 1.00 0.77 C ATOM 166 O LYS A 10 2.251 -3.843 -0.568 1.00 1.83 O ATOM 167 CB LYS A 10 0.127 -6.236 -1.228 1.00 0.67 C ATOM 168 CG LYS A 10 1.441 -6.810 -1.752 1.00 1.07 C ATOM 169 CD LYS A 10 2.224 -7.528 -0.660 1.00 1.20 C ATOM 170 CE LYS A 10 1.538 -8.814 -0.220 1.00 1.11 C ATOM 171 NZ LYS A 10 1.687 -9.902 -1.220 1.00 1.42 N ATOM 0 H LYS A 10 -1.802 -5.157 -0.085 1.00 0.46 H new ATOM 0 HA LYS A 10 0.895 -5.571 0.671 1.00 0.57 H new ATOM 0 HB2 LYS A 10 -0.477 -7.048 -0.823 1.00 0.67 H new ATOM 0 HB3 LYS A 10 -0.430 -5.810 -2.062 1.00 0.67 H new ATOM 0 HG2 LYS A 10 1.234 -7.504 -2.567 1.00 1.07 H new ATOM 0 HG3 LYS A 10 2.049 -6.005 -2.165 1.00 1.07 H new ATOM 0 HD2 LYS A 10 3.226 -7.757 -1.023 1.00 1.20 H new ATOM 0 HD3 LYS A 10 2.339 -6.866 0.198 1.00 1.20 H new ATOM 0 HE2 LYS A 10 1.956 -9.139 0.733 1.00 1.11 H new ATOM 0 HE3 LYS A 10 0.479 -8.619 -0.053 1.00 1.11 H new ATOM 0 HZ1 LYS A 10 1.263 -10.776 -0.848 1.00 1.42 H new ATOM 0 HZ2 LYS A 10 1.206 -9.632 -2.101 1.00 1.42 H new ATOM 0 HZ3 LYS A 10 2.697 -10.061 -1.412 1.00 1.42 H new ATOM 185 N GLU A 11 0.312 -3.120 -1.429 1.00 0.65 N ATOM 186 CA GLU A 11 0.851 -1.910 -2.046 1.00 0.62 C ATOM 187 C GLU A 11 2.145 -2.133 -2.815 1.00 0.73 C ATOM 188 O GLU A 11 2.465 -3.255 -3.223 1.00 1.08 O ATOM 189 CB GLU A 11 0.993 -0.800 -1.006 1.00 1.17 C ATOM 190 CG GLU A 11 -0.361 -0.304 -0.549 1.00 2.19 C ATOM 191 CD GLU A 11 -1.425 -0.643 -1.573 1.00 3.07 C ATOM 192 OE1 GLU A 11 -1.595 0.119 -2.552 1.00 3.61 O ATOM 193 OE2 GLU A 11 -2.057 -1.713 -1.429 1.00 3.65 O ATOM 0 H GLU A 11 -0.688 -3.246 -1.583 1.00 0.65 H new ATOM 0 HA GLU A 11 0.127 -1.598 -2.799 1.00 0.62 H new ATOM 0 HB2 GLU A 11 1.556 -1.170 -0.149 1.00 1.17 H new ATOM 0 HB3 GLU A 11 1.563 0.027 -1.429 1.00 1.17 H new ATOM 0 HG2 GLU A 11 -0.615 -0.755 0.410 1.00 2.19 H new ATOM 0 HG3 GLU A 11 -0.327 0.775 -0.395 1.00 2.19 H new ATOM 200 N LYS A 12 2.859 -1.043 -3.058 1.00 0.81 N ATOM 201 CA LYS A 12 3.921 -1.046 -4.035 1.00 1.17 C ATOM 202 C LYS A 12 4.737 0.247 -3.952 1.00 1.32 C ATOM 203 O LYS A 12 5.943 0.197 -3.717 1.00 2.11 O ATOM 204 CB LYS A 12 3.328 -1.266 -5.448 1.00 1.38 C ATOM 205 CG LYS A 12 2.355 -0.196 -5.942 1.00 1.40 C ATOM 206 CD LYS A 12 1.061 -0.197 -5.152 1.00 1.23 C ATOM 207 CE LYS A 12 -0.066 0.435 -5.927 1.00 1.45 C ATOM 208 NZ LYS A 12 -1.389 0.137 -5.315 1.00 1.86 N ATOM 0 H LYS A 12 2.717 -0.149 -2.588 1.00 0.81 H new ATOM 0 HA LYS A 12 4.605 -1.868 -3.823 1.00 1.17 H new ATOM 0 HB2 LYS A 12 4.151 -1.336 -6.159 1.00 1.38 H new ATOM 0 HB3 LYS A 12 2.815 -2.228 -5.459 1.00 1.38 H new ATOM 0 HG2 LYS A 12 2.825 0.784 -5.866 1.00 1.40 H new ATOM 0 HG3 LYS A 12 2.136 -0.364 -6.997 1.00 1.40 H new ATOM 0 HD2 LYS A 12 0.794 -1.221 -4.892 1.00 1.23 H new ATOM 0 HD3 LYS A 12 1.206 0.342 -4.216 1.00 1.23 H new ATOM 0 HE2 LYS A 12 0.081 1.514 -5.968 1.00 1.45 H new ATOM 0 HE3 LYS A 12 -0.050 0.071 -6.954 1.00 1.45 H new ATOM 0 HZ1 LYS A 12 -2.092 0.823 -5.657 1.00 1.86 H new ATOM 0 HZ2 LYS A 12 -1.685 -0.824 -5.579 1.00 1.86 H new ATOM 0 HZ3 LYS A 12 -1.316 0.204 -4.280 1.00 1.86 H new ATOM 222 N LEU A 13 4.065 1.393 -4.110 1.00 1.21 N ATOM 223 CA LEU A 13 4.715 2.703 -4.059 1.00 1.25 C ATOM 224 C LEU A 13 3.711 3.800 -4.379 1.00 1.08 C ATOM 225 O LEU A 13 3.059 3.758 -5.422 1.00 1.49 O ATOM 226 CB LEU A 13 5.894 2.770 -5.051 1.00 1.56 C ATOM 227 CG LEU A 13 6.853 3.963 -4.894 1.00 1.95 C ATOM 228 CD1 LEU A 13 8.196 3.645 -5.527 1.00 2.30 C ATOM 229 CD2 LEU A 13 6.277 5.223 -5.526 1.00 2.53 C ATOM 0 H LEU A 13 3.060 1.436 -4.276 1.00 1.21 H new ATOM 0 HA LEU A 13 5.101 2.851 -3.050 1.00 1.25 H new ATOM 0 HB2 LEU A 13 6.473 1.851 -4.956 1.00 1.56 H new ATOM 0 HB3 LEU A 13 5.489 2.788 -6.063 1.00 1.56 H new ATOM 0 HG LEU A 13 6.987 4.143 -3.827 1.00 1.95 H new ATOM 0 HD11 LEU A 13 8.865 4.497 -5.409 1.00 2.30 H new ATOM 0 HD12 LEU A 13 8.631 2.772 -5.039 1.00 2.30 H new ATOM 0 HD13 LEU A 13 8.058 3.437 -6.588 1.00 2.30 H new ATOM 0 HD21 LEU A 13 6.978 6.048 -5.398 1.00 2.53 H new ATOM 0 HD22 LEU A 13 6.108 5.052 -6.589 1.00 2.53 H new ATOM 0 HD23 LEU A 13 5.332 5.473 -5.044 1.00 2.53 H new ATOM 241 N ARG A 14 3.573 4.764 -3.474 1.00 0.85 N ATOM 242 CA ARG A 14 2.800 5.966 -3.752 1.00 0.78 C ATOM 243 C ARG A 14 3.008 7.008 -2.655 1.00 0.70 C ATOM 244 O ARG A 14 3.969 7.777 -2.697 1.00 1.17 O ATOM 245 CB ARG A 14 1.310 5.646 -3.918 1.00 0.82 C ATOM 246 CG ARG A 14 0.480 6.822 -4.412 1.00 1.09 C ATOM 247 CD ARG A 14 1.000 7.362 -5.734 1.00 1.35 C ATOM 248 NE ARG A 14 0.190 8.473 -6.231 1.00 1.91 N ATOM 249 CZ ARG A 14 0.657 9.449 -7.011 1.00 2.53 C ATOM 250 NH1 ARG A 14 1.937 9.471 -7.357 1.00 2.74 N ATOM 251 NH2 ARG A 14 -0.159 10.404 -7.438 1.00 3.29 N ATOM 0 H ARG A 14 3.987 4.735 -2.542 1.00 0.85 H new ATOM 0 HA ARG A 14 3.159 6.380 -4.694 1.00 0.78 H new ATOM 0 HB2 ARG A 14 1.202 4.818 -4.618 1.00 0.82 H new ATOM 0 HB3 ARG A 14 0.912 5.309 -2.961 1.00 0.82 H new ATOM 0 HG2 ARG A 14 -0.558 6.511 -4.529 1.00 1.09 H new ATOM 0 HG3 ARG A 14 0.492 7.615 -3.665 1.00 1.09 H new ATOM 0 HD2 ARG A 14 2.031 7.693 -5.610 1.00 1.35 H new ATOM 0 HD3 ARG A 14 1.009 6.561 -6.474 1.00 1.35 H new ATOM 0 HE ARG A 14 -0.794 8.504 -5.965 1.00 1.91 H new ATOM 0 HH11 ARG A 14 2.567 8.740 -7.027 1.00 2.74 H new ATOM 0 HH12 ARG A 14 2.291 10.219 -7.954 1.00 2.74 H new ATOM 0 HH21 ARG A 14 -1.143 10.392 -7.170 1.00 3.29 H new ATOM 0 HH22 ARG A 14 0.198 11.151 -8.034 1.00 3.29 H new ATOM 265 N THR A 15 2.129 7.016 -1.660 1.00 0.64 N ATOM 266 CA THR A 15 2.184 8.021 -0.614 1.00 0.80 C ATOM 267 C THR A 15 1.740 7.450 0.738 1.00 0.76 C ATOM 268 O THR A 15 2.567 7.252 1.628 1.00 1.63 O ATOM 269 CB THR A 15 1.306 9.239 -0.973 1.00 1.58 C ATOM 270 OG1 THR A 15 1.521 9.615 -2.338 1.00 2.32 O ATOM 271 CG2 THR A 15 1.629 10.421 -0.075 1.00 2.42 C ATOM 0 H THR A 15 1.373 6.339 -1.558 1.00 0.64 H new ATOM 0 HA THR A 15 3.223 8.341 -0.531 1.00 0.80 H new ATOM 0 HB THR A 15 0.263 8.957 -0.828 1.00 1.58 H new ATOM 0 HG1 THR A 15 0.959 10.387 -2.557 1.00 2.32 H new ATOM 0 HG21 THR A 15 0.998 11.267 -0.347 1.00 2.42 H new ATOM 0 HG22 THR A 15 1.444 10.149 0.964 1.00 2.42 H new ATOM 0 HG23 THR A 15 2.677 10.695 -0.198 1.00 2.42 H new ATOM 279 N VAL A 16 0.447 7.152 0.882 1.00 0.50 N ATOM 280 CA VAL A 16 -0.098 6.724 2.167 1.00 0.96 C ATOM 281 C VAL A 16 -1.176 5.665 1.975 1.00 0.62 C ATOM 282 O VAL A 16 -0.982 4.523 2.346 1.00 0.69 O ATOM 283 CB VAL A 16 -0.681 7.896 2.998 1.00 1.80 C ATOM 284 CG1 VAL A 16 -1.356 7.372 4.259 1.00 2.68 C ATOM 285 CG2 VAL A 16 0.397 8.901 3.371 1.00 2.46 C ATOM 0 H VAL A 16 -0.237 7.200 0.127 1.00 0.50 H new ATOM 0 HA VAL A 16 0.741 6.306 2.723 1.00 0.96 H new ATOM 0 HB VAL A 16 -1.421 8.402 2.378 1.00 1.80 H new ATOM 0 HG11 VAL A 16 -1.759 8.208 4.830 1.00 2.68 H new ATOM 0 HG12 VAL A 16 -2.166 6.696 3.984 1.00 2.68 H new ATOM 0 HG13 VAL A 16 -0.627 6.836 4.866 1.00 2.68 H new ATOM 0 HG21 VAL A 16 -0.045 9.710 3.953 1.00 2.46 H new ATOM 0 HG22 VAL A 16 1.166 8.406 3.964 1.00 2.46 H new ATOM 0 HG23 VAL A 16 0.844 9.309 2.464 1.00 2.46 H new ATOM 295 N ILE A 17 -2.309 6.031 1.387 1.00 0.54 N ATOM 296 CA ILE A 17 -3.395 5.069 1.207 1.00 0.52 C ATOM 297 C ILE A 17 -3.005 3.997 0.189 1.00 0.50 C ATOM 298 O ILE A 17 -3.448 2.855 0.270 1.00 0.63 O ATOM 299 CB ILE A 17 -4.722 5.756 0.788 1.00 0.87 C ATOM 300 CG1 ILE A 17 -5.859 4.733 0.668 1.00 1.03 C ATOM 301 CG2 ILE A 17 -4.558 6.513 -0.523 1.00 1.26 C ATOM 302 CD1 ILE A 17 -6.052 3.876 1.903 1.00 0.96 C ATOM 0 H ILE A 17 -2.500 6.968 1.032 1.00 0.54 H new ATOM 0 HA ILE A 17 -3.565 4.594 2.173 1.00 0.52 H new ATOM 0 HB ILE A 17 -4.981 6.471 1.569 1.00 0.87 H new ATOM 0 HG12 ILE A 17 -6.788 5.262 0.457 1.00 1.03 H new ATOM 0 HG13 ILE A 17 -5.661 4.084 -0.185 1.00 1.03 H new ATOM 0 HG21 ILE A 17 -5.503 6.984 -0.792 1.00 1.26 H new ATOM 0 HG22 ILE A 17 -3.791 7.279 -0.407 1.00 1.26 H new ATOM 0 HG23 ILE A 17 -4.262 5.819 -1.309 1.00 1.26 H new ATOM 0 HD11 ILE A 17 -6.874 3.179 1.738 1.00 0.96 H new ATOM 0 HD12 ILE A 17 -5.138 3.318 2.105 1.00 0.96 H new ATOM 0 HD13 ILE A 17 -6.283 4.514 2.756 1.00 0.96 H new ATOM 314 N THR A 18 -2.139 4.361 -0.739 1.00 0.57 N ATOM 315 CA THR A 18 -1.671 3.437 -1.747 1.00 0.73 C ATOM 316 C THR A 18 -0.238 3.026 -1.419 1.00 0.85 C ATOM 317 O THR A 18 0.484 2.462 -2.245 1.00 1.38 O ATOM 318 CB THR A 18 -1.733 4.089 -3.137 1.00 0.92 C ATOM 319 OG1 THR A 18 -2.870 4.959 -3.212 1.00 1.01 O ATOM 320 CG2 THR A 18 -1.841 3.039 -4.221 1.00 1.26 C ATOM 0 H THR A 18 -1.745 5.299 -0.813 1.00 0.57 H new ATOM 0 HA THR A 18 -2.310 2.554 -1.756 1.00 0.73 H new ATOM 0 HB THR A 18 -0.816 4.658 -3.288 1.00 0.92 H new ATOM 0 HG1 THR A 18 -2.906 5.375 -4.099 1.00 1.01 H new ATOM 0 HG21 THR A 18 -1.883 3.525 -5.196 1.00 1.26 H new ATOM 0 HG22 THR A 18 -0.971 2.383 -4.180 1.00 1.26 H new ATOM 0 HG23 THR A 18 -2.746 2.451 -4.069 1.00 1.26 H new ATOM 328 N SER A 19 0.168 3.349 -0.197 1.00 0.55 N ATOM 329 CA SER A 19 1.487 3.007 0.297 1.00 0.65 C ATOM 330 C SER A 19 1.480 2.996 1.829 1.00 0.57 C ATOM 331 O SER A 19 2.248 3.715 2.472 1.00 0.68 O ATOM 332 CB SER A 19 2.488 4.033 -0.243 1.00 0.82 C ATOM 333 OG SER A 19 3.813 3.764 0.172 1.00 1.58 O ATOM 0 H SER A 19 -0.410 3.854 0.475 1.00 0.55 H new ATOM 0 HA SER A 19 1.776 2.012 -0.042 1.00 0.65 H new ATOM 0 HB2 SER A 19 2.446 4.039 -1.332 1.00 0.82 H new ATOM 0 HB3 SER A 19 2.200 5.029 0.093 1.00 0.82 H new ATOM 0 HG SER A 19 3.855 3.761 1.151 1.00 1.58 H new ATOM 339 N HIS A 20 0.594 2.191 2.419 1.00 0.50 N ATOM 340 CA HIS A 20 0.407 2.219 3.871 1.00 0.48 C ATOM 341 C HIS A 20 1.029 1.001 4.542 1.00 0.47 C ATOM 342 O HIS A 20 2.086 1.106 5.161 1.00 0.71 O ATOM 343 CB HIS A 20 -1.081 2.322 4.228 1.00 0.51 C ATOM 344 CG HIS A 20 -1.328 2.843 5.612 1.00 0.78 C ATOM 345 ND1 HIS A 20 -0.801 4.032 6.070 1.00 1.51 N ATOM 346 CD2 HIS A 20 -2.051 2.334 6.638 1.00 1.50 C ATOM 347 CE1 HIS A 20 -1.190 4.231 7.317 1.00 1.65 C ATOM 348 NE2 HIS A 20 -1.950 3.217 7.683 1.00 1.62 N ATOM 0 H HIS A 20 0.004 1.522 1.924 1.00 0.50 H new ATOM 0 HA HIS A 20 0.919 3.105 4.246 1.00 0.48 H new ATOM 0 HB2 HIS A 20 -1.575 2.975 3.509 1.00 0.51 H new ATOM 0 HB3 HIS A 20 -1.539 1.338 4.132 1.00 0.51 H new ATOM 0 HD2 HIS A 20 -2.604 1.406 6.634 1.00 1.50 H new ATOM 0 HE1 HIS A 20 -0.930 5.080 7.932 1.00 1.65 H new ATOM 0 HE2 HIS A 20 -2.391 3.107 8.596 1.00 1.62 H new ATOM 357 N ILE A 21 0.372 -0.146 4.430 1.00 0.43 N ATOM 358 CA ILE A 21 0.904 -1.373 5.004 1.00 0.57 C ATOM 359 C ILE A 21 2.107 -1.816 4.186 1.00 0.70 C ATOM 360 O ILE A 21 3.217 -1.940 4.708 1.00 1.77 O ATOM 361 CB ILE A 21 -0.156 -2.510 5.046 1.00 0.75 C ATOM 362 CG1 ILE A 21 -1.233 -2.234 6.102 1.00 1.53 C ATOM 363 CG2 ILE A 21 0.504 -3.855 5.322 1.00 1.22 C ATOM 364 CD1 ILE A 21 -2.215 -1.146 5.730 1.00 2.22 C ATOM 0 H ILE A 21 -0.522 -0.252 3.951 1.00 0.43 H new ATOM 0 HA ILE A 21 1.195 -1.169 6.034 1.00 0.57 H new ATOM 0 HB ILE A 21 -0.635 -2.543 4.067 1.00 0.75 H new ATOM 0 HG12 ILE A 21 -1.785 -3.155 6.288 1.00 1.53 H new ATOM 0 HG13 ILE A 21 -0.745 -1.960 7.037 1.00 1.53 H new ATOM 0 HG21 ILE A 21 -0.257 -4.635 5.347 1.00 1.22 H new ATOM 0 HG22 ILE A 21 1.224 -4.075 4.534 1.00 1.22 H new ATOM 0 HG23 ILE A 21 1.017 -3.818 6.283 1.00 1.22 H new ATOM 0 HD11 ILE A 21 -2.940 -1.019 6.534 1.00 2.22 H new ATOM 0 HD12 ILE A 21 -1.679 -0.210 5.574 1.00 2.22 H new ATOM 0 HD13 ILE A 21 -2.735 -1.423 4.813 1.00 2.22 H new ATOM 376 N ASP A 22 1.857 -2.037 2.906 1.00 0.64 N ATOM 377 CA ASP A 22 2.886 -2.367 1.929 1.00 0.61 C ATOM 378 C ASP A 22 3.502 -3.737 2.181 1.00 0.59 C ATOM 379 O ASP A 22 3.292 -4.349 3.236 1.00 0.70 O ATOM 380 CB ASP A 22 3.987 -1.295 1.906 1.00 0.83 C ATOM 381 CG ASP A 22 5.051 -1.554 0.860 1.00 1.46 C ATOM 382 OD1 ASP A 22 4.783 -1.328 -0.332 1.00 2.12 O ATOM 383 OD2 ASP A 22 6.163 -1.986 1.234 1.00 1.93 O ATOM 0 H ASP A 22 0.919 -1.992 2.508 1.00 0.64 H new ATOM 0 HA ASP A 22 2.395 -2.396 0.956 1.00 0.61 H new ATOM 0 HB2 ASP A 22 3.533 -0.322 1.720 1.00 0.83 H new ATOM 0 HB3 ASP A 22 4.457 -1.245 2.888 1.00 0.83 H new ATOM 388 N LYS A 23 4.216 -4.229 1.180 1.00 0.60 N ATOM 389 CA LYS A 23 5.074 -5.392 1.324 1.00 0.70 C ATOM 390 C LYS A 23 5.819 -5.338 2.653 1.00 0.74 C ATOM 391 O LYS A 23 5.855 -6.324 3.397 1.00 1.03 O ATOM 392 CB LYS A 23 6.098 -5.462 0.179 1.00 0.89 C ATOM 393 CG LYS A 23 5.491 -5.528 -1.219 1.00 1.00 C ATOM 394 CD LYS A 23 5.277 -4.147 -1.839 1.00 1.32 C ATOM 395 CE LYS A 23 6.590 -3.444 -2.165 1.00 1.39 C ATOM 396 NZ LYS A 23 7.496 -4.311 -2.963 1.00 1.96 N ATOM 0 H LYS A 23 4.216 -3.830 0.241 1.00 0.60 H new ATOM 0 HA LYS A 23 4.441 -6.279 1.293 1.00 0.70 H new ATOM 0 HB2 LYS A 23 6.747 -4.588 0.237 1.00 0.89 H new ATOM 0 HB3 LYS A 23 6.729 -6.338 0.328 1.00 0.89 H new ATOM 0 HG2 LYS A 23 6.144 -6.114 -1.866 1.00 1.00 H new ATOM 0 HG3 LYS A 23 4.536 -6.051 -1.171 1.00 1.00 H new ATOM 0 HD2 LYS A 23 4.687 -4.249 -2.750 1.00 1.32 H new ATOM 0 HD3 LYS A 23 4.699 -3.529 -1.152 1.00 1.32 H new ATOM 0 HE2 LYS A 23 6.384 -2.527 -2.717 1.00 1.39 H new ATOM 0 HE3 LYS A 23 7.087 -3.154 -1.239 1.00 1.39 H new ATOM 0 HZ1 LYS A 23 8.254 -3.732 -3.378 1.00 1.96 H new ATOM 0 HZ2 LYS A 23 7.914 -5.037 -2.347 1.00 1.96 H new ATOM 0 HZ3 LYS A 23 6.956 -4.771 -3.723 1.00 1.96 H new ATOM 410 N VAL A 24 6.378 -4.170 2.968 1.00 0.82 N ATOM 411 CA VAL A 24 7.205 -4.023 4.162 1.00 1.06 C ATOM 412 C VAL A 24 7.669 -2.569 4.320 1.00 1.27 C ATOM 413 O VAL A 24 8.772 -2.291 4.796 1.00 2.02 O ATOM 414 CB VAL A 24 8.418 -4.989 4.096 1.00 1.63 C ATOM 415 CG1 VAL A 24 9.365 -4.611 2.964 1.00 2.33 C ATOM 416 CG2 VAL A 24 9.148 -5.060 5.431 1.00 2.70 C ATOM 0 H VAL A 24 6.274 -3.318 2.417 1.00 0.82 H new ATOM 0 HA VAL A 24 6.608 -4.282 5.036 1.00 1.06 H new ATOM 0 HB VAL A 24 8.032 -5.986 3.883 1.00 1.63 H new ATOM 0 HG11 VAL A 24 10.204 -5.306 2.944 1.00 2.33 H new ATOM 0 HG12 VAL A 24 8.833 -4.657 2.014 1.00 2.33 H new ATOM 0 HG13 VAL A 24 9.736 -3.599 3.123 1.00 2.33 H new ATOM 0 HG21 VAL A 24 9.992 -5.745 5.348 1.00 2.70 H new ATOM 0 HG22 VAL A 24 9.511 -4.068 5.700 1.00 2.70 H new ATOM 0 HG23 VAL A 24 8.464 -5.417 6.201 1.00 2.70 H new ATOM 426 N LEU A 25 6.801 -1.641 3.930 1.00 1.55 N ATOM 427 CA LEU A 25 7.137 -0.219 3.920 1.00 2.24 C ATOM 428 C LEU A 25 8.402 0.005 3.102 1.00 1.74 C ATOM 429 O LEU A 25 9.381 0.581 3.579 1.00 1.88 O ATOM 430 CB LEU A 25 7.304 0.338 5.343 1.00 3.36 C ATOM 431 CG LEU A 25 6.009 0.514 6.145 1.00 4.37 C ATOM 432 CD1 LEU A 25 5.474 -0.825 6.624 1.00 4.95 C ATOM 433 CD2 LEU A 25 6.237 1.448 7.323 1.00 5.09 C ATOM 0 H LEU A 25 5.854 -1.849 3.615 1.00 1.55 H new ATOM 0 HA LEU A 25 6.310 0.322 3.459 1.00 2.24 H new ATOM 0 HB2 LEU A 25 7.966 -0.327 5.898 1.00 3.36 H new ATOM 0 HB3 LEU A 25 7.804 1.304 5.279 1.00 3.36 H new ATOM 0 HG LEU A 25 5.263 0.958 5.486 1.00 4.37 H new ATOM 0 HD11 LEU A 25 4.555 -0.669 7.190 1.00 4.95 H new ATOM 0 HD12 LEU A 25 5.267 -1.463 5.765 1.00 4.95 H new ATOM 0 HD13 LEU A 25 6.215 -1.306 7.262 1.00 4.95 H new ATOM 0 HD21 LEU A 25 5.308 1.562 7.882 1.00 5.09 H new ATOM 0 HD22 LEU A 25 7.004 1.030 7.975 1.00 5.09 H new ATOM 0 HD23 LEU A 25 6.563 2.422 6.957 1.00 5.09 H new ATOM 445 N ARG A 26 8.374 -0.486 1.873 1.00 1.41 N ATOM 446 CA ARG A 26 9.488 -0.347 0.961 1.00 1.51 C ATOM 447 C ARG A 26 9.476 1.016 0.255 1.00 1.64 C ATOM 448 O ARG A 26 10.503 1.692 0.223 1.00 2.00 O ATOM 449 CB ARG A 26 9.480 -1.508 -0.049 1.00 1.83 C ATOM 450 CG ARG A 26 10.287 -1.250 -1.309 1.00 1.85 C ATOM 451 CD ARG A 26 9.399 -0.756 -2.441 1.00 1.63 C ATOM 452 NE ARG A 26 10.181 -0.173 -3.534 1.00 1.93 N ATOM 453 CZ ARG A 26 9.671 0.237 -4.698 1.00 2.37 C ATOM 454 NH1 ARG A 26 8.366 0.162 -4.929 1.00 2.64 N ATOM 455 NH2 ARG A 26 10.473 0.734 -5.630 1.00 2.82 N ATOM 0 H ARG A 26 7.577 -0.991 1.484 1.00 1.41 H new ATOM 0 HA ARG A 26 10.414 -0.391 1.535 1.00 1.51 H new ATOM 0 HB2 ARG A 26 9.869 -2.401 0.440 1.00 1.83 H new ATOM 0 HB3 ARG A 26 8.449 -1.722 -0.330 1.00 1.83 H new ATOM 0 HG2 ARG A 26 11.062 -0.512 -1.103 1.00 1.85 H new ATOM 0 HG3 ARG A 26 10.793 -2.166 -1.614 1.00 1.85 H new ATOM 0 HD2 ARG A 26 8.803 -1.585 -2.823 1.00 1.63 H new ATOM 0 HD3 ARG A 26 8.701 -0.012 -2.057 1.00 1.63 H new ATOM 0 HE ARG A 26 11.187 -0.073 -3.396 1.00 1.93 H new ATOM 0 HH11 ARG A 26 7.742 -0.212 -4.214 1.00 2.64 H new ATOM 0 HH12 ARG A 26 7.987 0.478 -5.822 1.00 2.64 H new ATOM 0 HH21 ARG A 26 11.476 0.802 -5.456 1.00 2.82 H new ATOM 0 HH22 ARG A 26 10.087 1.048 -6.520 1.00 2.82 H new