USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 1 GLU N :NH3+ -123:sc= -0.44 (180deg=-1.91!) USER MOD Single : A 2 ASN : amide:sc= -0.0618 X(o=-0.062,f=-0.062) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.814 K(o=-0.81,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0241 (180deg=-0.282) USER MOD Single : A 22 THR OG1 : rot 170:sc= -0.0957 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.865 6.750 8.822 1.00 11.07 N ATOM 2 CA GLU A 1 -8.588 6.206 10.179 1.00 10.91 C ATOM 3 C GLU A 1 -8.300 4.709 10.128 1.00 10.31 C ATOM 4 O GLU A 1 -7.144 4.292 10.146 1.00 10.39 O ATOM 5 CB GLU A 1 -9.766 6.465 11.134 1.00 11.46 C ATOM 6 CG GLU A 1 -9.865 7.893 11.641 1.00 11.88 C ATOM 7 CD GLU A 1 -10.084 8.899 10.536 1.00 12.36 C ATOM 8 OE1 GLU A 1 -10.970 8.670 9.690 1.00 12.67 O ATOM 9 OE2 GLU A 1 -9.385 9.926 10.525 1.00 12.57 O ATOM 0 H1 GLU A 1 -8.198 7.521 8.614 1.00 11.07 H new ATOM 0 H2 GLU A 1 -8.752 5.995 8.116 1.00 11.07 H new ATOM 0 H3 GLU A 1 -9.838 7.115 8.786 1.00 11.07 H new ATOM 0 HA GLU A 1 -7.705 6.724 10.555 1.00 10.91 H new ATOM 0 HB2 GLU A 1 -10.694 6.209 10.623 1.00 11.46 H new ATOM 0 HB3 GLU A 1 -9.678 5.795 11.989 1.00 11.46 H new ATOM 0 HG2 GLU A 1 -10.685 7.963 12.356 1.00 11.88 H new ATOM 0 HG3 GLU A 1 -8.951 8.146 12.179 1.00 11.88 H new ATOM 18 N ASN A 2 -9.350 3.900 10.065 1.00 9.93 N ATOM 19 CA ASN A 2 -9.199 2.450 10.076 1.00 9.61 C ATOM 20 C ASN A 2 -8.748 1.950 8.708 1.00 8.60 C ATOM 21 O ASN A 2 -9.041 2.577 7.686 1.00 8.69 O ATOM 22 CB ASN A 2 -10.525 1.797 10.485 1.00 9.95 C ATOM 23 CG ASN A 2 -10.424 0.289 10.640 1.00 10.30 C ATOM 24 OD1 ASN A 2 -10.022 -0.211 11.687 1.00 10.64 O ATOM 25 ND2 ASN A 2 -10.826 -0.441 9.614 1.00 10.46 N ATOM 0 H ASN A 2 -10.316 4.223 10.006 1.00 9.93 H new ATOM 0 HA ASN A 2 -8.434 2.176 10.802 1.00 9.61 H new ATOM 0 HB2 ASN A 2 -10.862 2.231 11.426 1.00 9.95 H new ATOM 0 HB3 ASN A 2 -11.283 2.029 9.737 1.00 9.95 H new ATOM 0 HD21 ASN A 2 -10.809 -1.459 9.675 1.00 10.46 H new ATOM 0 HD22 ASN A 2 -11.153 0.014 8.762 1.00 10.46 H new ATOM 32 N PHE A 3 -8.026 0.839 8.688 1.00 7.87 N ATOM 33 CA PHE A 3 -7.536 0.268 7.442 1.00 7.00 C ATOM 34 C PHE A 3 -8.357 -0.953 7.063 1.00 6.43 C ATOM 35 O PHE A 3 -8.674 -1.784 7.917 1.00 6.59 O ATOM 36 CB PHE A 3 -6.064 -0.135 7.564 1.00 6.82 C ATOM 37 CG PHE A 3 -5.126 1.013 7.820 1.00 6.69 C ATOM 38 CD1 PHE A 3 -4.860 1.427 9.114 1.00 6.86 C ATOM 39 CD2 PHE A 3 -4.522 1.685 6.766 1.00 6.74 C ATOM 40 CE1 PHE A 3 -4.004 2.484 9.355 1.00 7.14 C ATOM 41 CE2 PHE A 3 -3.666 2.744 7.002 1.00 7.01 C ATOM 42 CZ PHE A 3 -3.375 3.120 8.288 1.00 7.23 C ATOM 0 H PHE A 3 -7.766 0.314 9.523 1.00 7.87 H new ATOM 0 HA PHE A 3 -7.631 1.029 6.668 1.00 7.00 H new ATOM 0 HB2 PHE A 3 -5.963 -0.858 8.373 1.00 6.82 H new ATOM 0 HB3 PHE A 3 -5.760 -0.639 6.647 1.00 6.82 H new ATOM 0 HD1 PHE A 3 -5.327 0.918 9.944 1.00 6.86 H new ATOM 0 HD2 PHE A 3 -4.723 1.377 5.751 1.00 6.74 H new ATOM 0 HE1 PHE A 3 -3.823 2.816 10.367 1.00 7.14 H new ATOM 0 HE2 PHE A 3 -3.225 3.276 6.172 1.00 7.01 H new ATOM 0 HZ PHE A 3 -2.660 3.908 8.473 1.00 7.23 H new ATOM 52 N ALA A 4 -8.702 -1.051 5.793 1.00 6.08 N ATOM 53 CA ALA A 4 -9.405 -2.218 5.280 1.00 5.81 C ATOM 54 C ALA A 4 -8.426 -3.124 4.541 1.00 5.00 C ATOM 55 O ALA A 4 -8.537 -4.349 4.587 1.00 5.38 O ATOM 56 CB ALA A 4 -10.542 -1.785 4.364 1.00 6.48 C ATOM 0 H ALA A 4 -8.507 -0.335 5.093 1.00 6.08 H new ATOM 0 HA ALA A 4 -9.834 -2.776 6.112 1.00 5.81 H new ATOM 0 HB1 ALA A 4 -11.061 -2.666 3.986 1.00 6.48 H new ATOM 0 HB2 ALA A 4 -11.242 -1.163 4.922 1.00 6.48 H new ATOM 0 HB3 ALA A 4 -10.138 -1.215 3.527 1.00 6.48 H new ATOM 62 N ALA A 5 -7.466 -2.500 3.872 1.00 4.25 N ATOM 63 CA ALA A 5 -6.422 -3.210 3.152 1.00 3.75 C ATOM 64 C ALA A 5 -5.238 -2.279 2.916 1.00 2.88 C ATOM 65 O ALA A 5 -5.313 -1.085 3.209 1.00 2.82 O ATOM 66 CB ALA A 5 -6.955 -3.748 1.828 1.00 4.11 C ATOM 0 H ALA A 5 -7.391 -1.484 3.814 1.00 4.25 H new ATOM 0 HA ALA A 5 -6.091 -4.058 3.751 1.00 3.75 H new ATOM 0 HB1 ALA A 5 -6.159 -4.276 1.303 1.00 4.11 H new ATOM 0 HB2 ALA A 5 -7.781 -4.433 2.020 1.00 4.11 H new ATOM 0 HB3 ALA A 5 -7.307 -2.919 1.214 1.00 4.11 H new ATOM 72 N GLY A 6 -4.153 -2.822 2.387 1.00 2.74 N ATOM 73 CA GLY A 6 -2.993 -2.011 2.076 1.00 2.30 C ATOM 74 C GLY A 6 -3.074 -1.426 0.683 1.00 1.68 C ATOM 75 O GLY A 6 -3.648 -0.354 0.481 1.00 1.87 O ATOM 0 H GLY A 6 -4.054 -3.813 2.166 1.00 2.74 H new ATOM 0 HA2 GLY A 6 -2.907 -1.205 2.804 1.00 2.30 H new ATOM 0 HA3 GLY A 6 -2.091 -2.617 2.164 1.00 2.30 H new ATOM 79 N CYS A 7 -2.498 -2.137 -0.274 1.00 1.15 N ATOM 80 CA CYS A 7 -2.576 -1.754 -1.678 1.00 0.57 C ATOM 81 C CYS A 7 -3.060 -2.939 -2.509 1.00 0.33 C ATOM 82 O CYS A 7 -4.256 -3.095 -2.746 1.00 0.42 O ATOM 83 CB CYS A 7 -1.218 -1.255 -2.204 1.00 0.25 C ATOM 84 SG CYS A 7 -1.038 0.556 -2.232 1.00 0.60 S ATOM 0 H CYS A 7 -1.966 -2.990 -0.103 1.00 1.15 H new ATOM 0 HA CYS A 7 -3.287 -0.932 -1.767 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.426 -1.677 -1.585 1.00 0.25 H new ATOM 0 HB3 CYS A 7 -1.071 -1.638 -3.214 1.00 0.25 H new ATOM 89 N ALA A 8 -2.123 -3.762 -2.951 1.00 0.38 N ATOM 90 CA ALA A 8 -2.445 -4.996 -3.641 1.00 0.26 C ATOM 91 C ALA A 8 -2.532 -6.145 -2.647 1.00 0.32 C ATOM 92 O ALA A 8 -2.378 -5.943 -1.444 1.00 0.44 O ATOM 93 CB ALA A 8 -1.390 -5.290 -4.688 1.00 0.28 C ATOM 0 H ALA A 8 -1.123 -3.593 -2.841 1.00 0.38 H new ATOM 0 HA ALA A 8 -3.412 -4.886 -4.133 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.637 -6.218 -5.203 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.355 -4.473 -5.409 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.417 -5.390 -4.206 1.00 0.28 H new ATOM 99 N THR A 9 -2.762 -7.350 -3.150 1.00 0.43 N ATOM 100 CA THR A 9 -2.742 -8.543 -2.314 1.00 0.60 C ATOM 101 C THR A 9 -1.331 -8.787 -1.765 1.00 0.52 C ATOM 102 O THR A 9 -1.156 -9.387 -0.704 1.00 0.95 O ATOM 103 CB THR A 9 -3.240 -9.784 -3.090 1.00 0.85 C ATOM 104 OG1 THR A 9 -3.256 -10.934 -2.236 1.00 1.36 O ATOM 105 CG2 THR A 9 -2.366 -10.065 -4.302 1.00 1.67 C ATOM 0 H THR A 9 -2.965 -7.528 -4.134 1.00 0.43 H new ATOM 0 HA THR A 9 -3.422 -8.377 -1.479 1.00 0.60 H new ATOM 0 HB THR A 9 -4.252 -9.573 -3.434 1.00 0.85 H new ATOM 0 HG1 THR A 9 -3.575 -11.712 -2.740 1.00 1.36 H new ATOM 0 HG21 THR A 9 -2.742 -10.943 -4.826 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.387 -9.206 -4.972 1.00 1.67 H new ATOM 0 HG23 THR A 9 -1.342 -10.247 -3.977 1.00 1.67 H new ATOM 113 N GLY A 10 -0.329 -8.294 -2.484 1.00 0.26 N ATOM 114 CA GLY A 10 1.039 -8.397 -2.027 1.00 0.25 C ATOM 115 C GLY A 10 1.663 -7.031 -1.807 1.00 0.22 C ATOM 116 O GLY A 10 2.882 -6.873 -1.884 1.00 0.34 O ATOM 0 H GLY A 10 -0.444 -7.822 -3.381 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.070 -8.965 -1.097 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.626 -8.951 -2.759 1.00 0.25 H new ATOM 120 N TYR A 11 0.822 -6.035 -1.551 1.00 0.14 N ATOM 121 CA TYR A 11 1.292 -4.671 -1.342 1.00 0.14 C ATOM 122 C TYR A 11 0.502 -3.989 -0.243 1.00 0.19 C ATOM 123 O TYR A 11 -0.616 -4.389 0.076 1.00 0.39 O ATOM 124 CB TYR A 11 1.155 -3.826 -2.608 1.00 0.17 C ATOM 125 CG TYR A 11 2.205 -4.071 -3.663 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.169 -5.198 -4.468 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.230 -3.156 -3.863 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.124 -5.410 -5.436 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.187 -3.360 -4.834 1.00 0.31 C ATOM 130 CZ TYR A 11 4.131 -4.489 -5.618 1.00 0.31 C ATOM 131 OH TYR A 11 5.081 -4.699 -6.591 1.00 0.41 O ATOM 0 H TYR A 11 -0.190 -6.147 -1.483 1.00 0.14 H new ATOM 0 HA TYR A 11 2.343 -4.747 -1.064 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.174 -4.012 -3.045 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.184 -2.773 -2.327 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.379 -5.922 -4.334 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.278 -2.270 -3.248 1.00 0.27 H new ATOM 0 HE1 TYR A 11 3.084 -6.297 -6.051 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.976 -2.637 -4.978 1.00 0.31 H new ATOM 0 HH TYR A 11 5.720 -3.956 -6.590 1.00 0.41 H new ATOM 141 N GLN A 12 1.073 -2.937 0.307 1.00 0.15 N ATOM 142 CA GLN A 12 0.410 -2.150 1.323 1.00 0.21 C ATOM 143 C GLN A 12 0.778 -0.684 1.161 1.00 0.19 C ATOM 144 O GLN A 12 1.646 -0.357 0.361 1.00 0.23 O ATOM 145 CB GLN A 12 0.800 -2.660 2.704 1.00 0.34 C ATOM 146 CG GLN A 12 2.263 -2.426 3.057 1.00 1.14 C ATOM 147 CD GLN A 12 2.628 -2.901 4.456 1.00 1.18 C ATOM 148 OE1 GLN A 12 3.508 -2.340 5.103 1.00 1.35 O ATOM 149 NE2 GLN A 12 1.961 -3.942 4.935 1.00 1.89 N ATOM 0 H GLN A 12 2.006 -2.605 0.063 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.670 -2.246 1.213 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.174 -2.172 3.451 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.589 -3.728 2.759 1.00 0.34 H new ATOM 0 HG2 GLN A 12 2.892 -2.941 2.330 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.484 -1.362 2.973 1.00 1.14 H new ATOM 0 HE21 GLN A 12 1.235 -4.386 4.372 1.00 1.89 H new ATOM 0 HE22 GLN A 12 2.173 -4.299 5.867 1.00 1.89 H new ATOM 158 N ARG A 13 0.124 0.197 1.905 1.00 0.29 N ATOM 159 CA ARG A 13 0.431 1.617 1.817 1.00 0.28 C ATOM 160 C ARG A 13 1.526 1.988 2.791 1.00 0.28 C ATOM 161 O ARG A 13 1.597 1.463 3.903 1.00 0.54 O ATOM 162 CB ARG A 13 -0.791 2.487 2.110 1.00 0.47 C ATOM 163 CG ARG A 13 -1.830 2.502 1.007 1.00 1.48 C ATOM 164 CD ARG A 13 -3.085 3.227 1.457 1.00 1.60 C ATOM 165 NE ARG A 13 -2.790 4.539 2.039 1.00 1.99 N ATOM 166 CZ ARG A 13 -3.416 5.031 3.109 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.389 4.340 3.688 1.00 2.41 N ATOM 168 NH2 ARG A 13 -3.081 6.219 3.593 1.00 3.36 N ATOM 0 H ARG A 13 -0.613 -0.042 2.568 1.00 0.29 H new ATOM 0 HA ARG A 13 0.758 1.801 0.793 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.260 2.135 3.029 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.459 3.509 2.293 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.420 2.990 0.122 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.078 1.480 0.721 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.755 3.352 0.606 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.612 2.616 2.191 1.00 1.60 H new ATOM 0 HE ARG A 13 -2.065 5.108 1.601 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.660 3.430 3.315 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.866 4.718 4.506 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -2.341 6.761 3.147 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -3.563 6.591 4.412 1.00 3.36 H new ATOM 182 N THR A 14 2.389 2.877 2.355 1.00 0.17 N ATOM 183 CA THR A 14 3.376 3.458 3.223 1.00 0.31 C ATOM 184 C THR A 14 2.790 4.715 3.853 1.00 0.20 C ATOM 185 O THR A 14 1.620 5.031 3.625 1.00 0.18 O ATOM 186 CB THR A 14 4.661 3.791 2.440 1.00 0.50 C ATOM 187 OG1 THR A 14 4.418 4.852 1.500 1.00 0.51 O ATOM 188 CG2 THR A 14 5.156 2.560 1.694 1.00 0.70 C ATOM 0 H THR A 14 2.423 3.214 1.393 1.00 0.17 H new ATOM 0 HA THR A 14 3.642 2.746 4.004 1.00 0.31 H new ATOM 0 HB THR A 14 5.421 4.113 3.153 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.244 5.053 1.012 1.00 0.51 H new ATOM 0 HG21 THR A 14 6.064 2.808 1.145 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.369 1.764 2.407 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.389 2.225 0.995 1.00 0.70 H new ATOM 196 N ALA A 15 3.587 5.441 4.624 1.00 0.32 N ATOM 197 CA ALA A 15 3.129 6.693 5.219 1.00 0.33 C ATOM 198 C ALA A 15 2.750 7.705 4.137 1.00 0.35 C ATOM 199 O ALA A 15 2.081 8.706 4.409 1.00 0.73 O ATOM 200 CB ALA A 15 4.206 7.269 6.126 1.00 0.56 C ATOM 0 H ALA A 15 4.549 5.189 4.853 1.00 0.32 H new ATOM 0 HA ALA A 15 2.241 6.483 5.815 1.00 0.33 H new ATOM 0 HB1 ALA A 15 3.852 8.203 6.564 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.431 6.558 6.921 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.108 7.460 5.544 1.00 0.56 H new ATOM 206 N ASP A 16 3.174 7.430 2.906 1.00 0.39 N ATOM 207 CA ASP A 16 2.900 8.323 1.790 1.00 0.54 C ATOM 208 C ASP A 16 1.862 7.729 0.851 1.00 0.52 C ATOM 209 O ASP A 16 1.637 8.243 -0.246 1.00 0.85 O ATOM 210 CB ASP A 16 4.183 8.636 1.015 1.00 0.79 C ATOM 211 CG ASP A 16 5.224 9.329 1.868 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.065 10.534 2.142 1.00 2.08 O ATOM 213 OD2 ASP A 16 6.204 8.667 2.276 1.00 2.45 O ATOM 0 H ASP A 16 3.708 6.597 2.659 1.00 0.39 H new ATOM 0 HA ASP A 16 2.502 9.250 2.203 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.600 7.709 0.621 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.942 9.266 0.159 1.00 0.79 H new ATOM 218 N GLY A 17 1.229 6.648 1.284 1.00 0.25 N ATOM 219 CA GLY A 17 0.173 6.037 0.502 1.00 0.33 C ATOM 220 C GLY A 17 0.687 5.269 -0.698 1.00 0.29 C ATOM 221 O GLY A 17 -0.096 4.782 -1.511 1.00 0.41 O ATOM 0 H GLY A 17 1.429 6.181 2.168 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.398 5.362 1.139 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.514 6.812 0.162 1.00 0.33 H new ATOM 225 N ARG A 18 2.000 5.155 -0.809 1.00 0.25 N ATOM 226 CA ARG A 18 2.607 4.435 -1.919 1.00 0.29 C ATOM 227 C ARG A 18 2.554 2.941 -1.645 1.00 0.24 C ATOM 228 O ARG A 18 2.566 2.519 -0.487 1.00 0.40 O ATOM 229 CB ARG A 18 4.051 4.891 -2.130 1.00 0.41 C ATOM 230 CG ARG A 18 4.184 6.386 -2.378 1.00 1.25 C ATOM 231 CD ARG A 18 3.513 6.810 -3.679 1.00 1.66 C ATOM 232 NE ARG A 18 4.319 6.463 -4.855 1.00 2.09 N ATOM 233 CZ ARG A 18 3.817 6.255 -6.074 1.00 2.82 C ATOM 234 NH1 ARG A 18 2.509 6.328 -6.293 1.00 3.23 N ATOM 235 NH2 ARG A 18 4.633 5.980 -7.087 1.00 3.63 N ATOM 0 H ARG A 18 2.666 5.551 -0.146 1.00 0.25 H new ATOM 0 HA ARG A 18 2.049 4.650 -2.830 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.641 4.622 -1.254 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.474 4.351 -2.977 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.740 6.933 -1.546 1.00 1.25 H new ATOM 0 HG3 ARG A 18 5.240 6.656 -2.410 1.00 1.25 H new ATOM 0 HD2 ARG A 18 2.537 6.332 -3.755 1.00 1.66 H new ATOM 0 HD3 ARG A 18 3.340 7.886 -3.663 1.00 1.66 H new ATOM 0 HE ARG A 18 5.328 6.375 -4.733 1.00 2.09 H new ATOM 0 HH11 ARG A 18 1.875 6.545 -5.524 1.00 3.23 H new ATOM 0 HH12 ARG A 18 2.139 6.167 -7.230 1.00 3.23 H new ATOM 0 HH21 ARG A 18 5.640 5.928 -6.931 1.00 3.63 H new ATOM 0 HH22 ARG A 18 4.252 5.821 -8.020 1.00 3.63 H new ATOM 249 N CYS A 19 2.492 2.146 -2.697 1.00 0.15 N ATOM 250 CA CYS A 19 2.328 0.714 -2.544 1.00 0.19 C ATOM 251 C CYS A 19 3.672 0.026 -2.356 1.00 0.21 C ATOM 252 O CYS A 19 4.500 -0.032 -3.270 1.00 0.37 O ATOM 253 CB CYS A 19 1.577 0.142 -3.745 1.00 0.27 C ATOM 254 SG CYS A 19 -0.072 0.888 -3.989 1.00 0.32 S ATOM 0 H CYS A 19 2.553 2.467 -3.663 1.00 0.15 H new ATOM 0 HA CYS A 19 1.738 0.526 -1.647 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.174 0.295 -4.644 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.465 -0.935 -3.616 1.00 0.27 H new ATOM 259 N LYS A 20 3.886 -0.464 -1.148 1.00 0.17 N ATOM 260 CA LYS A 20 5.101 -1.177 -0.802 1.00 0.23 C ATOM 261 C LYS A 20 4.824 -2.678 -0.800 1.00 0.15 C ATOM 262 O LYS A 20 3.776 -3.112 -0.320 1.00 0.14 O ATOM 263 CB LYS A 20 5.588 -0.726 0.580 1.00 0.38 C ATOM 264 CG LYS A 20 7.003 -1.152 0.923 1.00 0.90 C ATOM 265 CD LYS A 20 7.357 -0.764 2.355 1.00 1.14 C ATOM 266 CE LYS A 20 8.830 -0.976 2.647 1.00 1.79 C ATOM 267 NZ LYS A 20 9.681 -0.043 1.860 1.00 2.61 N ATOM 0 H LYS A 20 3.221 -0.378 -0.379 1.00 0.17 H new ATOM 0 HA LYS A 20 5.876 -0.958 -1.536 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.527 0.361 0.635 1.00 0.38 H new ATOM 0 HB3 LYS A 20 4.910 -1.122 1.336 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.102 -2.230 0.799 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.705 -0.686 0.232 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.100 0.282 2.523 1.00 1.14 H new ATOM 0 HD3 LYS A 20 6.760 -1.354 3.050 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.016 -0.830 3.711 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.104 -2.005 2.414 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 10.633 -0.005 2.278 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.747 -0.378 0.878 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 9.259 0.907 1.874 1.00 2.61 H new ATOM 281 N PRO A 21 5.735 -3.485 -1.365 1.00 0.17 N ATOM 282 CA PRO A 21 5.583 -4.941 -1.388 1.00 0.19 C ATOM 283 C PRO A 21 5.570 -5.537 0.018 1.00 0.27 C ATOM 284 O PRO A 21 6.325 -5.109 0.887 1.00 0.42 O ATOM 285 CB PRO A 21 6.816 -5.433 -2.157 1.00 0.33 C ATOM 286 CG PRO A 21 7.340 -4.236 -2.871 1.00 0.41 C ATOM 287 CD PRO A 21 6.974 -3.049 -2.031 1.00 0.29 C ATOM 0 HA PRO A 21 4.639 -5.239 -1.845 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.564 -5.845 -1.479 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.552 -6.224 -2.858 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.420 -4.302 -3.000 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.905 -4.156 -3.867 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.756 -2.807 -1.311 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.814 -2.158 -2.639 1.00 0.29 H new ATOM 295 N THR A 22 4.710 -6.522 0.237 1.00 0.37 N ATOM 296 CA THR A 22 4.623 -7.176 1.530 1.00 0.53 C ATOM 297 C THR A 22 5.598 -8.346 1.614 1.00 0.70 C ATOM 298 O THR A 22 5.746 -8.968 2.669 1.00 1.32 O ATOM 299 CB THR A 22 3.190 -7.664 1.811 1.00 0.67 C ATOM 300 OG1 THR A 22 2.691 -8.428 0.704 1.00 0.84 O ATOM 301 CG2 THR A 22 2.266 -6.480 2.063 1.00 0.81 C ATOM 0 H THR A 22 4.064 -6.884 -0.465 1.00 0.37 H new ATOM 0 HA THR A 22 4.892 -6.441 2.288 1.00 0.53 H new ATOM 0 HB THR A 22 3.217 -8.296 2.698 1.00 0.67 H new ATOM 0 HG1 THR A 22 1.851 -8.863 0.959 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.257 -6.842 2.260 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.624 -5.916 2.924 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.255 -5.834 1.185 1.00 0.81 H new ATOM 309 N PHE A 23 6.253 -8.629 0.482 1.00 1.31 N ATOM 310 CA PHE A 23 7.287 -9.663 0.383 1.00 1.61 C ATOM 311 C PHE A 23 6.744 -11.034 0.778 1.00 2.21 C ATOM 312 O PHE A 23 5.943 -11.594 0.002 1.00 2.92 O ATOM 313 CB PHE A 23 8.505 -9.299 1.242 1.00 1.49 C ATOM 314 CG PHE A 23 9.037 -7.922 0.977 1.00 1.17 C ATOM 315 CD1 PHE A 23 9.518 -7.580 -0.274 1.00 1.26 C ATOM 316 CD2 PHE A 23 9.062 -6.975 1.984 1.00 1.20 C ATOM 317 CE1 PHE A 23 10.010 -6.311 -0.516 1.00 1.39 C ATOM 318 CE2 PHE A 23 9.553 -5.709 1.750 1.00 1.34 C ATOM 319 CZ PHE A 23 10.031 -5.375 0.499 1.00 1.44 C ATOM 320 OXT PHE A 23 7.139 -11.558 1.842 1.00 2.42 O ATOM 0 H PHE A 23 6.078 -8.142 -0.397 1.00 1.31 H new ATOM 0 HA PHE A 23 7.601 -9.716 -0.659 1.00 1.61 H new ATOM 0 HB2 PHE A 23 8.233 -9.378 2.295 1.00 1.49 H new ATOM 0 HB3 PHE A 23 9.297 -10.026 1.062 1.00 1.49 H new ATOM 0 HD1 PHE A 23 9.509 -8.311 -1.069 1.00 1.26 H new ATOM 0 HD2 PHE A 23 8.692 -7.231 2.966 1.00 1.20 H new ATOM 0 HE1 PHE A 23 10.378 -6.052 -1.498 1.00 1.39 H new ATOM 0 HE2 PHE A 23 9.564 -4.978 2.545 1.00 1.34 H new ATOM 0 HZ PHE A 23 10.420 -4.385 0.315 1.00 1.44 H new TER 330 PHE A 23