USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 7 CYS SG : rot 162:sc= 0.0972 USER MOD Set 1.2: A 10 CYS SG : rot -68:sc= 0.402 USER MOD Set 1.3: A 14 ASN : amide:sc= -1.92 K(o=-0.17,f=-5.5!) USER MOD Set 1.4: A 21 CYS SG : rot -170:sc= 0.725 USER MOD Set 1.5: A 24 CYS SG : rot -57:sc= 0.523 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLU A 3 4.577 -2.265 -3.736 1.00 -0.73 N ATOM 50 CA GLU A 3 5.516 -2.422 -4.838 1.00 0.36 C ATOM 51 C GLU A 3 4.998 -1.647 -6.037 1.00 0.57 C ATOM 52 O GLU A 3 4.803 -2.215 -7.099 1.00 -0.57 O ATOM 53 CB GLU A 3 5.708 -3.938 -5.144 1.00 0.00 C ATOM 54 CG GLU A 3 6.827 -4.184 -6.190 1.00 -0.11 C ATOM 55 CD GLU A 3 7.746 -5.343 -5.925 1.00 0.91 C ATOM 56 OE1 GLU A 3 8.272 -5.442 -4.785 1.00 -0.90 O ATOM 57 OE2 GLU A 3 7.981 -6.142 -6.874 1.00 -0.90 O ATOM 0 HA GLU A 3 6.495 -2.020 -4.578 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.952 -4.466 -4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.770 -4.355 -5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.358 -4.335 -7.163 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 7.431 -3.279 -6.264 1.00 -0.11 H new ATOM 64 N ASP A 4 4.754 -0.326 -5.884 1.00 -0.73 N ATOM 65 CA ASP A 4 4.161 0.450 -6.974 1.00 0.36 C ATOM 66 C ASP A 4 4.556 1.898 -6.797 1.00 0.57 C ATOM 67 O ASP A 4 5.232 2.192 -5.823 1.00 -0.57 O ATOM 68 CB ASP A 4 2.623 0.326 -6.932 1.00 -0.11 C ATOM 69 CG ASP A 4 2.165 -1.109 -6.953 1.00 0.91 C ATOM 70 OD1 ASP A 4 2.285 -1.798 -5.899 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.660 -1.557 -8.019 1.00 -0.90 O ATOM 0 H ASP A 4 4.955 0.205 -5.037 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.517 0.075 -7.934 1.00 0.36 H new ATOM 0 HB2 ASP A 4 2.246 0.812 -6.032 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.195 0.854 -7.784 1.00 -0.11 H new ATOM 76 N TRP A 5 4.157 2.811 -7.709 1.00 -0.73 N ATOM 77 CA TRP A 5 4.474 4.225 -7.539 1.00 0.36 C ATOM 78 C TRP A 5 3.387 5.068 -8.156 1.00 0.57 C ATOM 79 O TRP A 5 2.570 4.496 -8.860 1.00 -0.57 O ATOM 80 CB TRP A 5 5.830 4.529 -8.213 1.00 0.18 C ATOM 81 CG TRP A 5 5.816 4.064 -9.642 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.218 2.870 -10.090 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.365 4.833 -10.850 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.090 2.802 -11.391 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.607 3.959 -11.891 1.00 -0.15 C ATOM 86 CE3 TRP A 5 4.836 6.105 -11.044 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.366 4.325 -13.212 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 4.589 6.483 -12.363 1.00 -0.15 C ATOM 89 CH2 TRP A 5 4.907 5.630 -13.426 1.00 -0.15 C ATOM 0 H TRP A 5 3.626 2.590 -8.551 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.541 4.460 -6.477 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.032 5.599 -8.173 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.634 4.033 -7.669 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.595 2.073 -9.466 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.324 1.983 -11.952 1.00 0.03 H new ATOM 0 HE3 TRP A 5 4.627 6.766 -10.215 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 5.525 3.638 -14.030 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.146 7.447 -12.567 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 4.795 5.988 -14.439 1.00 -0.15 H new ATOM 100 N LEU A 6 3.376 6.398 -7.885 1.00 -0.73 N ATOM 101 CA LEU A 6 2.317 7.265 -8.393 1.00 0.36 C ATOM 102 C LEU A 6 2.880 8.331 -9.292 1.00 0.57 C ATOM 103 O LEU A 6 3.989 8.787 -9.064 1.00 -0.57 O ATOM 104 CB LEU A 6 1.482 7.851 -7.227 1.00 0.00 C ATOM 105 CG LEU A 6 2.113 9.161 -6.661 1.00 0.00 C ATOM 106 CD1 LEU A 6 1.550 10.442 -7.346 1.00 0.00 C ATOM 107 CD2 LEU A 6 1.977 9.258 -5.123 1.00 0.00 C ATOM 0 H LEU A 6 4.083 6.874 -7.325 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.638 6.668 -9.002 1.00 0.36 H new ATOM 0 HB2 LEU A 6 0.469 8.056 -7.573 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.403 7.112 -6.430 1.00 0.00 H new ATOM 0 HG LEU A 6 3.175 9.105 -6.900 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.023 11.324 -6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.759 10.405 -8.415 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.473 10.495 -7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.431 10.186 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.922 9.245 -4.849 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.482 8.411 -4.659 1.00 0.00 H new ATOM 119 N CYS A 7 2.139 8.721 -10.343 1.00 -0.73 N ATOM 120 CA CYS A 7 2.709 9.665 -11.283 1.00 0.36 C ATOM 121 C CYS A 7 2.563 11.084 -10.800 1.00 0.57 C ATOM 122 O CYS A 7 1.544 11.397 -10.208 1.00 -0.57 O ATOM 123 CB CYS A 7 1.968 9.488 -12.620 1.00 0.05 C ATOM 124 SG CYS A 7 2.725 10.615 -13.794 1.00 -1.05 S ATOM 0 H CYS A 7 1.190 8.408 -10.547 1.00 -0.73 H new ATOM 0 HA CYS A 7 3.776 9.472 -11.393 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.044 8.458 -12.970 1.00 0.05 H new ATOM 0 HB3 CYS A 7 0.907 9.707 -12.504 1.00 0.05 H new ATOM 0 HG CYS A 7 2.412 10.256 -15.004 1.00 -1.05 H new ATOM 129 N ASN A 8 3.549 11.969 -11.076 1.00 -0.73 N ATOM 130 CA ASN A 8 3.485 13.350 -10.591 1.00 0.36 C ATOM 131 C ASN A 8 2.826 14.256 -11.614 1.00 0.57 C ATOM 132 O ASN A 8 3.110 15.443 -11.644 1.00 -0.57 O ATOM 133 CB ASN A 8 4.917 13.837 -10.219 1.00 0.06 C ATOM 134 CG ASN A 8 4.999 14.269 -8.775 1.00 0.57 C ATOM 135 OD1 ASN A 8 4.278 15.174 -8.386 1.00 -0.57 O ATOM 136 ND2 ASN A 8 5.865 13.655 -7.942 1.00 -0.80 N ATOM 0 H ASN A 8 4.381 11.748 -11.623 1.00 -0.73 H new ATOM 0 HA ASN A 8 2.867 13.388 -9.694 1.00 0.36 H new ATOM 0 HB2 ASN A 8 5.633 13.036 -10.401 1.00 0.06 H new ATOM 0 HB3 ASN A 8 5.198 14.669 -10.865 1.00 0.06 H new ATOM 0 HD21 ASN A 8 5.926 13.945 -6.966 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 6.458 12.901 -8.288 1.00 -0.80 H new ATOM 143 N LYS A 9 1.932 13.709 -12.465 1.00 -0.73 N ATOM 144 CA LYS A 9 1.299 14.487 -13.523 1.00 0.36 C ATOM 145 C LYS A 9 -0.181 14.188 -13.529 1.00 0.57 C ATOM 146 O LYS A 9 -0.974 15.097 -13.346 1.00 -0.57 O ATOM 147 CB LYS A 9 1.930 14.145 -14.906 1.00 0.00 C ATOM 148 CG LYS A 9 2.134 15.425 -15.754 1.00 0.00 C ATOM 149 CD LYS A 9 3.414 16.160 -15.270 1.00 0.00 C ATOM 150 CE LYS A 9 3.353 17.704 -15.407 1.00 0.50 C ATOM 151 NZ LYS A 9 4.064 18.347 -14.281 1.00 -0.85 N ATOM 0 H LYS A 9 1.640 12.732 -12.431 1.00 -0.73 H new ATOM 0 HA LYS A 9 1.457 15.550 -13.338 1.00 0.36 H new ATOM 0 HB2 LYS A 9 2.887 13.645 -14.759 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.285 13.448 -15.442 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.226 15.166 -16.809 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.267 16.079 -15.661 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.591 15.906 -14.225 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.268 15.790 -15.837 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.802 18.010 -16.352 1.00 0.50 H new ATOM 0 HE3 LYS A 9 2.314 18.034 -15.426 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 4.016 19.381 -14.385 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 3.618 18.068 -13.384 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 5.059 18.045 -14.281 1.00 -0.85 H new ATOM 165 N CYS A 10 -0.560 12.910 -13.731 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.967 12.533 -13.698 1.00 0.36 C ATOM 167 C CYS A 10 -2.349 11.858 -12.396 1.00 0.57 C ATOM 168 O CYS A 10 -3.497 11.465 -12.257 1.00 -0.57 O ATOM 169 CB CYS A 10 -2.212 11.599 -14.897 1.00 0.05 C ATOM 170 SG CYS A 10 -1.209 10.107 -14.666 1.00 -1.05 S ATOM 0 H CYS A 10 0.084 12.141 -13.915 1.00 -0.73 H new ATOM 0 HA CYS A 10 -2.590 13.425 -13.763 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -3.268 11.340 -14.967 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.943 12.097 -15.828 1.00 0.05 H new ATOM 0 HG CYS A 10 0.051 10.410 -14.775 1.00 -1.05 H new ATOM 175 N CYS A 11 -1.423 11.712 -11.420 1.00 -0.73 N ATOM 176 CA CYS A 11 -1.798 11.163 -10.121 1.00 0.36 C ATOM 177 C CYS A 11 -2.206 9.709 -10.190 1.00 0.57 C ATOM 178 O CYS A 11 -2.854 9.230 -9.273 1.00 -0.57 O ATOM 179 CB CYS A 11 -2.883 12.061 -9.468 1.00 0.23 C ATOM 180 SG CYS A 11 -2.419 12.475 -7.753 1.00 -0.41 S ATOM 0 H CYS A 11 -0.439 11.963 -11.514 1.00 -0.73 H new ATOM 0 HA CYS A 11 -0.915 11.172 -9.482 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -3.005 12.975 -10.049 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -3.844 11.546 -9.477 1.00 0.23 H new ATOM 0 HG CYS A 11 -3.338 13.228 -7.225 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.836 8.983 -11.265 1.00 -0.73 N ATOM 187 CA LEU A 12 -2.263 7.598 -11.421 1.00 0.36 C ATOM 188 C LEU A 12 -1.211 6.668 -10.873 1.00 0.57 C ATOM 189 O LEU A 12 -0.033 6.970 -11.005 1.00 -0.57 O ATOM 190 CB LEU A 12 -2.429 7.292 -12.928 1.00 0.00 C ATOM 191 CG LEU A 12 -3.187 5.965 -13.232 1.00 0.00 C ATOM 192 CD1 LEU A 12 -4.728 6.172 -13.275 1.00 0.00 C ATOM 193 CD2 LEU A 12 -2.646 5.236 -14.496 1.00 0.00 C ATOM 0 H LEU A 12 -1.251 9.336 -12.022 1.00 -0.73 H new ATOM 0 HA LEU A 12 -3.202 7.454 -10.886 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.963 8.118 -13.398 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.442 7.247 -13.389 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.984 5.296 -12.396 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.217 5.222 -13.490 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.072 6.547 -12.311 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.977 6.892 -14.054 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.212 4.319 -14.657 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.753 5.886 -15.364 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.593 4.992 -14.353 1.00 0.00 H new ATOM 205 N ASN A 13 -1.634 5.538 -10.267 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.677 4.569 -9.754 1.00 0.36 C ATOM 207 C ASN A 13 -0.072 3.741 -10.860 1.00 0.57 C ATOM 208 O ASN A 13 -0.627 3.715 -11.946 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.298 3.623 -8.694 1.00 0.06 C ATOM 210 CG ASN A 13 -0.433 3.611 -7.462 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.474 2.799 -7.383 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -0.680 4.507 -6.485 1.00 -0.80 N ATOM 0 H ASN A 13 -2.613 5.289 -10.129 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.106 5.157 -9.275 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -2.305 3.955 -8.441 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -1.387 2.615 -9.099 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -0.100 4.520 -5.646 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -1.447 5.172 -6.585 1.00 -0.80 H new ATOM 219 N ASN A 14 1.052 3.043 -10.585 1.00 -0.73 N ATOM 220 CA ASN A 14 1.648 2.182 -11.597 1.00 0.36 C ATOM 221 C ASN A 14 2.586 1.164 -10.985 1.00 0.57 C ATOM 222 O ASN A 14 3.248 1.474 -10.008 1.00 -0.57 O ATOM 223 CB ASN A 14 2.487 3.021 -12.583 1.00 0.06 C ATOM 224 CG ASN A 14 1.606 3.612 -13.650 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.041 2.873 -14.441 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.451 4.945 -13.705 1.00 -0.80 N ATOM 0 H ASN A 14 1.544 3.065 -9.692 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.824 1.677 -12.100 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.003 3.817 -12.046 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.254 2.396 -13.041 1.00 0.06 H new ATOM 0 HD21 ASN A 14 0.851 5.360 -14.418 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 1.933 5.543 -13.034 1.00 -0.80 H new ATOM 233 N PHE A 15 2.640 -0.050 -11.577 1.00 -0.73 N ATOM 234 CA PHE A 15 3.501 -1.110 -11.073 1.00 0.36 C ATOM 235 C PHE A 15 4.940 -0.666 -10.909 1.00 0.57 C ATOM 236 O PHE A 15 5.422 0.149 -11.679 1.00 -0.57 O ATOM 237 CB PHE A 15 3.478 -2.378 -11.985 1.00 0.14 C ATOM 238 CG PHE A 15 2.873 -3.581 -11.252 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.689 -4.415 -10.484 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.507 -3.864 -11.347 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.159 -5.533 -9.838 1.00 -0.15 C ATOM 242 CE2 PHE A 15 0.973 -4.985 -10.706 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.798 -5.822 -9.953 1.00 -0.15 C ATOM 0 H PHE A 15 2.095 -0.306 -12.400 1.00 -0.73 H new ATOM 0 HA PHE A 15 3.092 -1.360 -10.094 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.900 -2.170 -12.886 1.00 0.14 H new ATOM 0 HB3 PHE A 15 4.492 -2.617 -12.305 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.742 -4.192 -10.389 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 0.862 -3.213 -11.918 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 3.800 -6.173 -9.250 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 -0.081 -5.204 -10.793 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.385 -6.690 -9.461 1.00 -0.15 H new ATOM 253 N ARG A 16 5.655 -1.233 -9.913 1.00 -0.73 N ATOM 254 CA ARG A 16 7.086 -0.946 -9.760 1.00 0.36 C ATOM 255 C ARG A 16 7.916 -1.498 -10.882 1.00 0.57 C ATOM 256 O ARG A 16 8.936 -0.917 -11.214 1.00 -0.57 O ATOM 257 CB ARG A 16 7.673 -1.488 -8.435 1.00 0.00 C ATOM 258 CG ARG A 16 7.751 -0.392 -7.345 1.00 0.00 C ATOM 259 CD ARG A 16 8.906 0.600 -7.626 1.00 0.33 C ATOM 260 NE ARG A 16 9.938 0.434 -6.609 1.00 -0.84 N ATOM 261 CZ ARG A 16 9.868 0.943 -5.402 1.00 1.20 C ATOM 262 NH1 ARG A 16 8.838 1.622 -4.961 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.882 0.762 -4.593 1.00 -0.97 N ATOM 0 H ARG A 16 5.270 -1.876 -9.221 1.00 -0.73 H new ATOM 0 HA ARG A 16 7.137 0.143 -9.765 1.00 0.36 H new ATOM 0 HB2 ARG A 16 7.058 -2.313 -8.076 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.670 -1.890 -8.617 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.806 0.150 -7.303 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.897 -0.856 -6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.323 0.420 -8.617 1.00 0.33 H new ATOM 0 HD3 ARG A 16 8.532 1.624 -7.618 1.00 0.33 H new ATOM 0 HE ARG A 16 10.765 -0.111 -6.851 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 8.033 1.779 -5.567 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 8.841 1.994 -4.011 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 11.698 0.237 -4.907 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 10.856 1.146 -3.649 1.00 -0.97 H new ATOM 277 N LYS A 17 7.482 -2.618 -11.482 1.00 -0.73 N ATOM 278 CA LYS A 17 8.202 -3.140 -12.635 1.00 0.36 C ATOM 279 C LYS A 17 8.181 -2.160 -13.780 1.00 0.57 C ATOM 280 O LYS A 17 9.007 -2.291 -14.668 1.00 -0.57 O ATOM 281 CB LYS A 17 7.617 -4.505 -13.113 1.00 0.00 C ATOM 282 CG LYS A 17 8.536 -5.679 -12.691 1.00 0.00 C ATOM 283 CD LYS A 17 8.571 -5.825 -11.144 1.00 0.00 C ATOM 284 CE LYS A 17 9.944 -6.287 -10.589 1.00 0.50 C ATOM 285 NZ LYS A 17 10.192 -7.739 -10.715 1.00 -0.85 N ATOM 0 H LYS A 17 6.665 -3.157 -11.195 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.232 -3.296 -12.315 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.622 -4.647 -12.691 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.505 -4.497 -14.197 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.179 -6.606 -13.140 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.545 -5.510 -13.068 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.311 -4.868 -10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.807 -6.540 -10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.734 -5.748 -11.112 1.00 0.50 H new ATOM 0 HE3 LYS A 17 10.010 -6.009 -9.537 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 11.128 -7.967 -10.322 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 9.461 -8.263 -10.193 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 10.162 -8.010 -11.719 1.00 -0.85 H new ATOM 299 N ARG A 18 7.251 -1.183 -13.794 1.00 -0.73 N ATOM 300 CA ARG A 18 7.187 -0.279 -14.930 1.00 0.36 C ATOM 301 C ARG A 18 8.225 0.808 -14.806 1.00 0.57 C ATOM 302 O ARG A 18 8.800 0.979 -13.744 1.00 -0.57 O ATOM 303 CB ARG A 18 5.804 0.424 -15.026 1.00 0.00 C ATOM 304 CG ARG A 18 4.992 0.036 -16.288 1.00 0.00 C ATOM 305 CD ARG A 18 4.089 1.207 -16.750 1.00 0.33 C ATOM 306 NE ARG A 18 2.774 0.717 -17.139 1.00 -0.84 N ATOM 307 CZ ARG A 18 1.815 0.466 -16.281 1.00 1.20 C ATOM 308 NH1 ARG A 18 1.990 0.496 -14.987 1.00 -0.97 N ATOM 309 NH2 ARG A 18 0.621 0.167 -16.722 1.00 -0.97 N ATOM 0 H ARG A 18 6.566 -1.013 -13.058 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.361 -0.888 -15.817 1.00 0.36 H new ATOM 0 HB2 ARG A 18 5.220 0.178 -14.139 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.954 1.504 -15.020 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.674 -0.241 -17.092 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.378 -0.839 -16.075 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.988 1.935 -15.945 1.00 0.33 H new ATOM 0 HD3 ARG A 18 4.554 1.723 -17.590 1.00 0.33 H new ATOM 0 HE ARG A 18 2.590 0.561 -18.130 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 2.907 0.723 -14.601 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 1.210 0.293 -14.362 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 0.442 0.131 -17.726 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 -0.132 -0.030 -16.062 1.00 -0.97 H new ATOM 323 N LEU A 19 8.432 1.562 -15.909 1.00 -0.73 N ATOM 324 CA LEU A 19 9.353 2.692 -15.888 1.00 0.36 C ATOM 325 C LEU A 19 8.739 3.872 -16.595 1.00 0.57 C ATOM 326 O LEU A 19 9.479 4.707 -17.082 1.00 -0.57 O ATOM 327 CB LEU A 19 10.649 2.267 -16.626 1.00 0.00 C ATOM 328 CG LEU A 19 11.493 1.251 -15.810 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.426 0.462 -16.760 1.00 0.00 C ATOM 330 CD2 LEU A 19 12.335 1.977 -14.729 1.00 0.00 C ATOM 0 H LEU A 19 7.975 1.402 -16.807 1.00 -0.73 H new ATOM 0 HA LEU A 19 9.571 2.977 -14.859 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.387 1.827 -17.588 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.252 3.151 -16.833 1.00 0.00 H new ATOM 0 HG LEU A 19 10.814 0.560 -15.311 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.016 -0.250 -16.182 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.827 -0.076 -17.495 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.093 1.155 -17.273 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.918 1.245 -14.170 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.008 2.687 -15.209 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.671 2.509 -14.048 1.00 0.00 H new ATOM 342 N LYS A 20 7.397 3.987 -16.670 1.00 -0.73 N ATOM 343 CA LYS A 20 6.826 5.132 -17.353 1.00 0.36 C ATOM 344 C LYS A 20 5.334 5.118 -17.200 1.00 0.57 C ATOM 345 O LYS A 20 4.741 4.056 -17.265 1.00 -0.57 O ATOM 346 CB LYS A 20 7.188 5.231 -18.850 1.00 0.00 C ATOM 347 CG LYS A 20 6.830 3.922 -19.592 1.00 0.00 C ATOM 348 CD LYS A 20 7.648 3.839 -20.905 1.00 0.00 C ATOM 349 CE LYS A 20 6.963 2.915 -21.938 1.00 0.50 C ATOM 350 NZ LYS A 20 7.753 2.828 -23.187 1.00 -0.85 N ATOM 0 H LYS A 20 6.726 3.325 -16.280 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.264 6.010 -16.878 1.00 0.36 H new ATOM 0 HB2 LYS A 20 6.656 6.068 -19.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.253 5.435 -18.958 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.047 3.061 -18.960 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.763 3.895 -19.812 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.763 4.837 -21.327 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.649 3.467 -20.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.839 1.919 -21.513 1.00 0.50 H new ATOM 0 HE3 LYS A 20 5.965 3.292 -22.162 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 7.269 2.201 -23.861 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 7.849 3.776 -23.603 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 8.697 2.445 -22.975 1.00 -0.85 H new ATOM 364 N CYS A 21 4.713 6.283 -16.969 1.00 -0.73 N ATOM 365 CA CYS A 21 3.295 6.265 -16.684 1.00 0.36 C ATOM 366 C CYS A 21 2.529 5.784 -17.889 1.00 0.57 C ATOM 367 O CYS A 21 2.820 6.237 -18.982 1.00 -0.57 O ATOM 368 CB CYS A 21 2.886 7.683 -16.237 1.00 0.05 C ATOM 369 SG CYS A 21 1.205 7.547 -15.617 1.00 -1.05 S ATOM 0 H CYS A 21 5.155 7.202 -16.975 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.060 5.568 -15.880 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.557 8.056 -15.464 1.00 0.05 H new ATOM 0 HB3 CYS A 21 2.938 8.384 -17.070 1.00 0.05 H new ATOM 0 HG CYS A 21 0.721 8.736 -15.410 1.00 -1.05 H new ATOM 374 N PHE A 22 1.544 4.873 -17.718 1.00 -0.73 N ATOM 375 CA PHE A 22 0.793 4.377 -18.869 1.00 0.36 C ATOM 376 C PHE A 22 -0.433 5.209 -19.153 1.00 0.57 C ATOM 377 O PHE A 22 -1.235 4.808 -19.981 1.00 -0.57 O ATOM 378 CB PHE A 22 0.367 2.921 -18.569 1.00 0.14 C ATOM 379 CG PHE A 22 0.386 2.031 -19.815 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.598 1.778 -20.467 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.790 1.456 -20.303 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.637 0.949 -21.588 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.752 0.626 -21.426 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.461 0.373 -22.069 1.00 -0.15 C ATOM 0 H PHE A 22 1.264 4.482 -16.818 1.00 -0.73 H new ATOM 0 HA PHE A 22 1.431 4.433 -19.751 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.033 2.500 -17.816 1.00 0.14 H new ATOM 0 HB3 PHE A 22 -0.636 2.921 -18.143 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.509 2.227 -20.100 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.731 1.654 -19.811 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.577 0.753 -22.083 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.662 0.179 -21.797 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.489 -0.268 -22.938 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.585 6.359 -18.465 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.719 7.243 -18.676 1.00 0.36 C ATOM 396 C ARG A 23 -1.238 8.504 -19.344 1.00 0.57 C ATOM 397 O ARG A 23 -1.759 8.828 -20.399 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.397 7.512 -17.309 1.00 0.00 C ATOM 399 CG ARG A 23 -3.485 8.610 -17.427 1.00 0.00 C ATOM 400 CD ARG A 23 -4.805 8.289 -16.669 1.00 0.33 C ATOM 401 NE ARG A 23 -4.851 8.861 -15.329 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.943 8.975 -14.609 1.00 1.20 C ATOM 403 NH1 ARG A 23 -7.100 8.504 -14.999 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.878 9.581 -13.449 1.00 -0.97 N ATOM 0 H ARG A 23 0.074 6.687 -17.758 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.463 6.791 -19.332 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -2.845 6.591 -16.935 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.645 7.818 -16.582 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.080 9.548 -17.047 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.714 8.766 -18.481 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.649 8.665 -17.247 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.923 7.208 -16.600 1.00 0.33 H new ATOM 0 HE ARG A 23 -3.977 9.195 -14.924 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -7.179 8.025 -15.896 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -7.922 8.616 -14.406 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -4.989 9.955 -13.118 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.717 9.678 -12.877 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.256 9.222 -18.763 1.00 -0.73 N ATOM 419 CA CYS A 24 0.270 10.405 -19.429 1.00 0.36 C ATOM 420 C CYS A 24 1.589 10.123 -20.121 1.00 0.57 C ATOM 421 O CYS A 24 2.020 10.990 -20.865 1.00 -0.57 O ATOM 422 CB CYS A 24 0.389 11.533 -18.380 1.00 0.05 C ATOM 423 SG CYS A 24 1.743 11.150 -17.268 1.00 -1.05 S ATOM 0 H CYS A 24 0.170 9.004 -17.862 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.412 10.717 -20.220 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.565 12.489 -18.873 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.542 11.628 -17.822 1.00 0.05 H new ATOM 0 HG CYS A 24 1.541 9.987 -16.723 1.00 -1.05 H new ATOM 428 N GLY A 25 2.270 8.967 -19.917 1.00 -0.73 N ATOM 429 CA GLY A 25 3.564 8.742 -20.560 1.00 0.36 C ATOM 430 C GLY A 25 4.723 9.176 -19.691 1.00 0.57 C ATOM 431 O GLY A 25 5.774 8.555 -19.742 1.00 -0.57 O ATOM 0 H GLY A 25 1.945 8.202 -19.326 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.669 7.684 -20.799 1.00 0.36 H new ATOM 0 HA3 GLY A 25 3.597 9.286 -21.504 1.00 0.36 H new ATOM 435 N ALA A 26 4.561 10.263 -18.911 1.00 -0.73 N ATOM 436 CA ALA A 26 5.667 10.813 -18.141 1.00 0.36 C ATOM 437 C ALA A 26 6.349 9.777 -17.283 1.00 0.57 C ATOM 438 O ALA A 26 5.714 8.825 -16.857 1.00 -0.57 O ATOM 439 CB ALA A 26 5.233 11.974 -17.210 1.00 0.00 C ATOM 0 H ALA A 26 3.680 10.765 -18.805 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.360 11.185 -18.896 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.099 12.344 -16.661 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.810 12.781 -17.808 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.484 11.614 -16.505 1.00 0.00 H new ATOM 445 N ASP A 27 7.660 9.961 -17.022 1.00 -0.73 N ATOM 446 CA ASP A 27 8.383 8.976 -16.235 1.00 0.36 C ATOM 447 C ASP A 27 8.104 9.135 -14.760 1.00 0.57 C ATOM 448 O ASP A 27 7.860 10.241 -14.304 1.00 -0.57 O ATOM 449 CB ASP A 27 9.902 9.006 -16.525 1.00 -0.11 C ATOM 450 CG ASP A 27 10.526 7.669 -16.231 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.376 7.195 -15.075 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.169 7.093 -17.149 1.00 -0.90 O ATOM 0 H ASP A 27 8.212 10.758 -17.338 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.017 7.995 -16.538 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.073 9.271 -17.568 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 10.378 9.776 -15.918 1.00 -0.11 H new ATOM 457 N LYS A 28 8.159 8.036 -13.981 1.00 -0.73 N ATOM 458 CA LYS A 28 8.013 8.154 -12.535 1.00 0.36 C ATOM 459 C LYS A 28 9.100 9.000 -11.921 1.00 0.57 C ATOM 460 O LYS A 28 8.892 9.491 -10.823 1.00 -0.57 O ATOM 461 CB LYS A 28 8.033 6.760 -11.862 1.00 0.00 C ATOM 462 CG LYS A 28 9.332 5.940 -12.104 1.00 0.00 C ATOM 463 CD LYS A 28 10.163 5.735 -10.819 1.00 0.00 C ATOM 464 CE LYS A 28 9.496 4.682 -9.898 1.00 0.50 C ATOM 465 NZ LYS A 28 10.041 4.756 -8.527 1.00 -0.85 N ATOM 0 H LYS A 28 8.300 7.086 -14.326 1.00 -0.73 H new ATOM 0 HA LYS A 28 7.052 8.639 -12.362 1.00 0.36 H new ATOM 0 HB2 LYS A 28 7.895 6.888 -10.788 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.183 6.184 -12.226 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.069 4.967 -12.519 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.944 6.450 -12.848 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.171 5.412 -11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.259 6.682 -10.287 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.419 4.845 -9.874 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.658 3.684 -10.304 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 9.578 4.041 -7.930 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.065 4.577 -8.550 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 9.864 5.702 -8.134 1.00 -0.85 H new ATOM 479 N PHE A 29 10.254 9.178 -12.605 1.00 -0.73 N ATOM 480 CA PHE A 29 11.320 10.023 -12.077 1.00 0.36 C ATOM 481 C PHE A 29 11.363 11.332 -12.840 1.00 0.57 C ATOM 482 O PHE A 29 12.401 11.973 -12.887 1.00 -0.57 O ATOM 483 CB PHE A 29 12.661 9.235 -12.166 1.00 0.14 C ATOM 484 CG PHE A 29 13.310 9.018 -10.792 1.00 -0.14 C ATOM 485 CD1 PHE A 29 13.606 10.114 -9.978 1.00 -0.15 C ATOM 486 CD2 PHE A 29 13.621 7.730 -10.347 1.00 -0.15 C ATOM 487 CE1 PHE A 29 14.190 9.924 -8.723 1.00 -0.15 C ATOM 488 CE2 PHE A 29 14.226 7.539 -9.104 1.00 -0.15 C ATOM 489 CZ PHE A 29 14.509 8.637 -8.289 1.00 -0.15 C ATOM 0 H PHE A 29 10.458 8.750 -13.508 1.00 -0.73 H new ATOM 0 HA PHE A 29 11.140 10.274 -11.032 1.00 0.36 H new ATOM 0 HB2 PHE A 29 12.479 8.268 -12.635 1.00 0.14 H new ATOM 0 HB3 PHE A 29 13.354 9.776 -12.810 1.00 0.14 H new ATOM 0 HD1 PHE A 29 13.382 11.113 -10.321 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 13.392 6.877 -10.969 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 14.395 10.774 -8.089 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 14.475 6.542 -8.772 1.00 -0.15 H new ATOM 0 HZ PHE A 29 14.974 8.490 -7.325 1.00 -0.15 H new ATOM 499 N ASP A 30 10.239 11.762 -13.452 1.00 -0.73 N ATOM 500 CA ASP A 30 10.256 13.000 -14.223 1.00 0.36 C ATOM 501 C ASP A 30 10.264 14.175 -13.277 1.00 0.57 C ATOM 502 O ASP A 30 9.217 14.547 -12.773 1.00 -0.57 O ATOM 503 CB ASP A 30 9.013 13.055 -15.141 1.00 -0.11 C ATOM 504 CG ASP A 30 8.960 14.345 -15.911 1.00 0.91 C ATOM 505 OD1 ASP A 30 9.577 14.402 -17.008 1.00 -0.90 O ATOM 506 OD2 ASP A 30 8.294 15.305 -15.439 1.00 -0.90 O ATOM 0 H ASP A 30 9.340 11.280 -13.424 1.00 -0.73 H new ATOM 0 HA ASP A 30 11.151 13.038 -14.844 1.00 0.36 H new ATOM 0 HB2 ASP A 30 9.033 12.215 -15.835 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.110 12.950 -14.540 1.00 -0.11 H new