USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 22 THR OG1 : rot 69:sc= 1.35 USER MOD Set 1.2: A 25 GLN : amide:sc= 1.01 K(o=2.4,f=-3.8!) USER MOD Single : A 1 GLU N :NH3+ 174:sc= 0.57 (180deg=0.406) USER MOD Single : A 2 ASN : amide:sc= -0.646 K(o=-0.65,f=-2) USER MOD Single : A 4 SER OG : rot -55:sc= 0.568 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -154:sc= -0.326 (180deg=-1.1) USER MOD Single : A 14 THR OG1 : rot 139:sc= -1.14! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 1:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.656 3.557 -14.259 1.00 10.97 N ATOM 2 CA GLU A 1 11.104 4.795 -13.664 1.00 10.49 C ATOM 3 C GLU A 1 10.488 4.515 -12.290 1.00 9.37 C ATOM 4 O GLU A 1 9.381 4.960 -11.985 1.00 9.20 O ATOM 5 CB GLU A 1 10.070 5.420 -14.616 1.00 11.09 C ATOM 6 CG GLU A 1 9.300 4.406 -15.456 1.00 11.64 C ATOM 7 CD GLU A 1 8.471 3.445 -14.627 1.00 11.98 C ATOM 8 OE1 GLU A 1 9.031 2.451 -14.127 1.00 12.12 O ATOM 9 OE2 GLU A 1 7.254 3.684 -14.477 1.00 12.27 O ATOM 0 H1 GLU A 1 11.976 3.751 -15.229 1.00 10.97 H new ATOM 0 H2 GLU A 1 12.461 3.227 -13.689 1.00 10.97 H new ATOM 0 H3 GLU A 1 10.920 2.822 -14.277 1.00 10.97 H new ATOM 0 HA GLU A 1 11.918 5.506 -13.520 1.00 10.49 H new ATOM 0 HB2 GLU A 1 9.360 6.004 -14.030 1.00 11.09 H new ATOM 0 HB3 GLU A 1 10.580 6.115 -15.283 1.00 11.09 H new ATOM 0 HG2 GLU A 1 8.645 4.939 -16.145 1.00 11.64 H new ATOM 0 HG3 GLU A 1 10.005 3.837 -16.062 1.00 11.64 H new ATOM 18 N ASN A 2 11.230 3.795 -11.456 1.00 8.78 N ATOM 19 CA ASN A 2 10.747 3.389 -10.139 1.00 7.79 C ATOM 20 C ASN A 2 11.583 4.059 -9.051 1.00 7.65 C ATOM 21 O ASN A 2 11.625 3.612 -7.903 1.00 8.01 O ATOM 22 CB ASN A 2 10.816 1.858 -10.017 1.00 7.44 C ATOM 23 CG ASN A 2 9.997 1.307 -8.861 1.00 7.71 C ATOM 24 OD1 ASN A 2 10.498 1.120 -7.753 1.00 8.08 O ATOM 25 ND2 ASN A 2 8.732 1.026 -9.126 1.00 7.83 N ATOM 0 H ASN A 2 12.176 3.478 -11.670 1.00 8.78 H new ATOM 0 HA ASN A 2 9.710 3.702 -10.016 1.00 7.79 H new ATOM 0 HB2 ASN A 2 10.465 1.411 -10.947 1.00 7.44 H new ATOM 0 HB3 ASN A 2 11.856 1.557 -9.891 1.00 7.44 H new ATOM 0 HD21 ASN A 2 8.132 0.639 -8.398 1.00 7.83 H new ATOM 0 HD22 ASN A 2 8.356 1.197 -10.059 1.00 7.83 H new ATOM 32 N PHE A 3 12.232 5.160 -9.414 1.00 7.41 N ATOM 33 CA PHE A 3 13.095 5.883 -8.485 1.00 7.58 C ATOM 34 C PHE A 3 12.266 6.657 -7.460 1.00 7.13 C ATOM 35 O PHE A 3 12.760 7.012 -6.389 1.00 7.38 O ATOM 36 CB PHE A 3 14.039 6.835 -9.231 1.00 7.90 C ATOM 37 CG PHE A 3 14.852 7.691 -8.306 1.00 7.64 C ATOM 38 CD1 PHE A 3 15.878 7.142 -7.550 1.00 7.41 C ATOM 39 CD2 PHE A 3 14.610 9.053 -8.214 1.00 7.93 C ATOM 40 CE1 PHE A 3 16.648 7.940 -6.728 1.00 7.55 C ATOM 41 CE2 PHE A 3 15.374 9.853 -7.390 1.00 8.05 C ATOM 42 CZ PHE A 3 16.322 9.255 -6.542 1.00 7.90 C ATOM 0 H PHE A 3 12.177 5.572 -10.345 1.00 7.41 H new ATOM 0 HA PHE A 3 13.700 5.146 -7.957 1.00 7.58 H new ATOM 0 HB2 PHE A 3 14.710 6.253 -9.863 1.00 7.90 H new ATOM 0 HB3 PHE A 3 13.454 7.475 -9.891 1.00 7.90 H new ATOM 0 HD1 PHE A 3 16.076 6.082 -7.605 1.00 7.41 H new ATOM 0 HD2 PHE A 3 13.813 9.493 -8.795 1.00 7.93 H new ATOM 0 HE1 PHE A 3 17.511 7.524 -6.230 1.00 7.55 H new ATOM 0 HE2 PHE A 3 15.245 10.925 -7.396 1.00 8.05 H new ATOM 0 HZ PHE A 3 16.787 9.827 -5.753 1.00 7.90 H new ATOM 52 N SER A 4 11.003 6.893 -7.785 1.00 6.78 N ATOM 53 CA SER A 4 10.098 7.614 -6.895 1.00 6.66 C ATOM 54 C SER A 4 9.695 6.744 -5.695 1.00 5.87 C ATOM 55 O SER A 4 8.549 6.773 -5.238 1.00 6.04 O ATOM 56 CB SER A 4 8.862 8.062 -7.678 1.00 7.24 C ATOM 57 OG SER A 4 8.022 8.881 -6.884 1.00 7.87 O ATOM 0 H SER A 4 10.578 6.595 -8.663 1.00 6.78 H new ATOM 0 HA SER A 4 10.613 8.492 -6.506 1.00 6.66 H new ATOM 0 HB2 SER A 4 9.171 8.609 -8.569 1.00 7.24 H new ATOM 0 HB3 SER A 4 8.307 7.188 -8.017 1.00 7.24 H new ATOM 0 HG SER A 4 7.794 8.410 -6.056 1.00 7.87 H new ATOM 63 N GLY A 5 10.657 5.987 -5.182 1.00 5.33 N ATOM 64 CA GLY A 5 10.427 5.157 -4.023 1.00 4.84 C ATOM 65 C GLY A 5 10.069 3.737 -4.399 1.00 4.13 C ATOM 66 O GLY A 5 10.850 2.809 -4.173 1.00 4.49 O ATOM 0 H GLY A 5 11.604 5.936 -5.557 1.00 5.33 H new ATOM 0 HA2 GLY A 5 11.321 5.151 -3.399 1.00 4.84 H new ATOM 0 HA3 GLY A 5 9.623 5.586 -3.425 1.00 4.84 H new ATOM 70 N GLY A 6 8.889 3.563 -4.970 1.00 3.56 N ATOM 71 CA GLY A 6 8.468 2.256 -5.418 1.00 3.26 C ATOM 72 C GLY A 6 6.965 2.119 -5.395 1.00 2.41 C ATOM 73 O GLY A 6 6.341 1.785 -6.400 1.00 2.70 O ATOM 0 H GLY A 6 8.212 4.309 -5.132 1.00 3.56 H new ATOM 0 HA2 GLY A 6 8.834 2.082 -6.430 1.00 3.26 H new ATOM 0 HA3 GLY A 6 8.914 1.491 -4.782 1.00 3.26 H new ATOM 77 N CYS A 7 6.387 2.396 -4.240 1.00 1.63 N ATOM 78 CA CYS A 7 4.946 2.359 -4.074 1.00 0.88 C ATOM 79 C CYS A 7 4.433 3.767 -3.801 1.00 0.58 C ATOM 80 O CYS A 7 4.739 4.358 -2.767 1.00 0.75 O ATOM 81 CB CYS A 7 4.571 1.401 -2.939 1.00 0.51 C ATOM 82 SG CYS A 7 5.143 -0.304 -3.205 1.00 1.33 S ATOM 0 H CYS A 7 6.900 2.651 -3.396 1.00 1.63 H new ATOM 0 HA CYS A 7 4.479 1.991 -4.988 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.992 1.775 -2.006 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.487 1.397 -2.821 1.00 0.51 H new ATOM 87 N VAL A 8 3.672 4.296 -4.751 1.00 0.59 N ATOM 88 CA VAL A 8 3.223 5.689 -4.703 1.00 0.57 C ATOM 89 C VAL A 8 2.176 5.921 -3.608 1.00 0.57 C ATOM 90 O VAL A 8 1.810 4.997 -2.886 1.00 0.65 O ATOM 91 CB VAL A 8 2.652 6.139 -6.067 1.00 0.88 C ATOM 92 CG1 VAL A 8 3.722 6.050 -7.148 1.00 1.16 C ATOM 93 CG2 VAL A 8 1.437 5.309 -6.452 1.00 0.96 C ATOM 0 H VAL A 8 3.349 3.781 -5.570 1.00 0.59 H new ATOM 0 HA VAL A 8 4.102 6.289 -4.466 1.00 0.57 H new ATOM 0 HB VAL A 8 2.335 7.178 -5.974 1.00 0.88 H new ATOM 0 HG11 VAL A 8 3.303 6.370 -8.102 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.560 6.695 -6.885 1.00 1.16 H new ATOM 0 HG13 VAL A 8 4.070 5.020 -7.232 1.00 1.16 H new ATOM 0 HG21 VAL A 8 1.056 5.647 -7.416 1.00 0.96 H new ATOM 0 HG22 VAL A 8 1.721 4.259 -6.522 1.00 0.96 H new ATOM 0 HG23 VAL A 8 0.662 5.425 -5.694 1.00 0.96 H new ATOM 103 N ALA A 9 1.691 7.161 -3.518 1.00 0.73 N ATOM 104 CA ALA A 9 0.791 7.588 -2.439 1.00 0.90 C ATOM 105 C ALA A 9 -0.498 6.771 -2.391 1.00 0.93 C ATOM 106 O ALA A 9 -1.060 6.550 -1.317 1.00 1.91 O ATOM 107 CB ALA A 9 0.468 9.071 -2.589 1.00 1.18 C ATOM 0 H ALA A 9 1.909 7.898 -4.189 1.00 0.73 H new ATOM 0 HA ALA A 9 1.312 7.416 -1.497 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.200 9.381 -1.785 1.00 1.18 H new ATOM 0 HB2 ALA A 9 1.390 9.651 -2.539 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.017 9.242 -3.550 1.00 1.18 H new ATOM 113 N GLY A 10 -0.970 6.322 -3.544 1.00 0.53 N ATOM 114 CA GLY A 10 -2.183 5.531 -3.579 1.00 0.42 C ATOM 115 C GLY A 10 -1.933 4.081 -3.221 1.00 0.35 C ATOM 116 O GLY A 10 -2.856 3.264 -3.174 1.00 0.46 O ATOM 0 H GLY A 10 -0.538 6.490 -4.452 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.910 5.954 -2.886 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -2.622 5.587 -4.575 1.00 0.42 H new ATOM 120 N TYR A 11 -0.677 3.757 -2.961 1.00 0.31 N ATOM 121 CA TYR A 11 -0.295 2.408 -2.611 1.00 0.30 C ATOM 122 C TYR A 11 0.333 2.356 -1.232 1.00 0.38 C ATOM 123 O TYR A 11 0.609 3.380 -0.611 1.00 0.60 O ATOM 124 CB TYR A 11 0.679 1.839 -3.647 1.00 0.31 C ATOM 125 CG TYR A 11 0.015 1.414 -4.932 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.525 0.146 -5.050 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.072 2.272 -6.019 1.00 0.46 C ATOM 128 CE1 TYR A 11 -1.138 -0.261 -6.214 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.683 1.874 -7.192 1.00 0.51 C ATOM 130 CZ TYR A 11 -1.216 0.603 -7.286 1.00 0.38 C ATOM 131 OH TYR A 11 -1.833 0.198 -8.448 1.00 0.50 O ATOM 0 H TYR A 11 0.098 4.420 -2.987 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.200 1.800 -2.601 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.437 2.589 -3.871 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.196 0.982 -3.215 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.465 -0.536 -4.215 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.344 3.266 -5.947 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -1.556 -1.254 -6.287 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.744 2.552 -8.030 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.804 0.925 -9.105 1.00 0.50 H new ATOM 141 N MET A 12 0.520 1.150 -0.756 1.00 0.41 N ATOM 142 CA MET A 12 1.168 0.905 0.512 1.00 0.48 C ATOM 143 C MET A 12 2.148 -0.243 0.347 1.00 0.45 C ATOM 144 O MET A 12 1.786 -1.304 -0.156 1.00 0.59 O ATOM 145 CB MET A 12 0.126 0.584 1.593 1.00 0.57 C ATOM 146 CG MET A 12 -0.797 -0.574 1.238 1.00 0.63 C ATOM 147 SD MET A 12 -1.909 -1.011 2.587 1.00 1.00 S ATOM 148 CE MET A 12 -0.728 -1.405 3.881 1.00 1.75 C ATOM 0 H MET A 12 0.225 0.302 -1.241 1.00 0.41 H new ATOM 0 HA MET A 12 1.708 1.797 0.828 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.643 0.351 2.524 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.477 1.473 1.777 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.384 -0.309 0.359 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.197 -1.444 0.970 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.179 -2.104 4.585 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.159 -1.858 3.438 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.446 -0.493 4.406 1.00 1.75 H new ATOM 158 N ARG A 13 3.389 -0.029 0.734 1.00 0.52 N ATOM 159 CA ARG A 13 4.408 -1.041 0.548 1.00 0.53 C ATOM 160 C ARG A 13 4.330 -2.076 1.658 1.00 0.52 C ATOM 161 O ARG A 13 4.503 -1.762 2.837 1.00 0.83 O ATOM 162 CB ARG A 13 5.798 -0.418 0.504 1.00 0.72 C ATOM 163 CG ARG A 13 6.874 -1.417 0.119 1.00 1.27 C ATOM 164 CD ARG A 13 8.060 -1.338 1.054 1.00 1.36 C ATOM 165 NE ARG A 13 7.708 -1.709 2.425 1.00 1.42 N ATOM 166 CZ ARG A 13 8.348 -1.264 3.501 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.367 -0.420 3.374 1.00 2.38 N ATOM 168 NH2 ARG A 13 7.968 -1.661 4.714 1.00 2.51 N ATOM 0 H ARG A 13 3.715 0.830 1.176 1.00 0.52 H new ATOM 0 HA ARG A 13 4.227 -1.532 -0.408 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.800 0.406 -0.210 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.033 0.005 1.480 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.460 -2.425 0.138 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.201 -1.226 -0.903 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.850 -1.996 0.693 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.461 -0.324 1.045 1.00 1.36 H new ATOM 0 HE ARG A 13 6.925 -2.347 2.563 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.661 -0.111 2.447 1.00 2.38 H new ATOM 0 HH12 ARG A 13 9.855 -0.081 4.203 1.00 2.38 H new ATOM 0 HH21 ARG A 13 7.185 -2.307 4.817 1.00 2.51 H new ATOM 0 HH22 ARG A 13 8.460 -1.319 5.540 1.00 2.51 H new ATOM 182 N THR A 14 4.076 -3.308 1.271 1.00 0.37 N ATOM 183 CA THR A 14 3.944 -4.388 2.221 1.00 0.48 C ATOM 184 C THR A 14 5.325 -4.871 2.658 1.00 0.43 C ATOM 185 O THR A 14 6.338 -4.455 2.085 1.00 0.39 O ATOM 186 CB THR A 14 3.149 -5.555 1.604 1.00 0.64 C ATOM 187 OG1 THR A 14 3.933 -6.220 0.607 1.00 0.67 O ATOM 188 CG2 THR A 14 1.858 -5.051 0.978 1.00 0.80 C ATOM 0 H THR A 14 3.956 -3.586 0.297 1.00 0.37 H new ATOM 0 HA THR A 14 3.402 -4.020 3.092 1.00 0.48 H new ATOM 0 HB THR A 14 2.907 -6.258 2.401 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.805 -7.189 0.683 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.311 -5.890 0.548 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.246 -4.572 1.742 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.091 -4.330 0.195 1.00 0.80 H new ATOM 196 N PRO A 15 5.396 -5.736 3.683 1.00 0.58 N ATOM 197 CA PRO A 15 6.662 -6.318 4.148 1.00 0.62 C ATOM 198 C PRO A 15 7.329 -7.194 3.088 1.00 0.64 C ATOM 199 O PRO A 15 8.472 -7.618 3.254 1.00 0.83 O ATOM 200 CB PRO A 15 6.260 -7.162 5.362 1.00 0.81 C ATOM 201 CG PRO A 15 4.924 -6.638 5.766 1.00 1.15 C ATOM 202 CD PRO A 15 4.259 -6.200 4.497 1.00 0.81 C ATOM 0 HA PRO A 15 7.394 -5.544 4.380 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.209 -8.221 5.108 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.985 -7.062 6.170 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.338 -7.407 6.270 1.00 1.15 H new ATOM 0 HG3 PRO A 15 5.024 -5.806 6.463 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.724 -7.019 4.016 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.535 -5.405 4.672 1.00 0.81 H new ATOM 210 N ASP A 16 6.610 -7.454 1.999 1.00 0.61 N ATOM 211 CA ASP A 16 7.162 -8.201 0.872 1.00 0.75 C ATOM 212 C ASP A 16 8.044 -7.294 0.038 1.00 0.71 C ATOM 213 O ASP A 16 8.978 -7.742 -0.624 1.00 0.95 O ATOM 214 CB ASP A 16 6.056 -8.721 -0.055 1.00 0.90 C ATOM 215 CG ASP A 16 4.932 -9.433 0.656 1.00 1.42 C ATOM 216 OD1 ASP A 16 4.042 -8.744 1.199 1.00 2.10 O ATOM 217 OD2 ASP A 16 4.893 -10.678 0.623 1.00 1.81 O ATOM 0 H ASP A 16 5.642 -7.158 1.873 1.00 0.61 H new ATOM 0 HA ASP A 16 7.723 -9.038 1.288 1.00 0.75 H new ATOM 0 HB2 ASP A 16 5.642 -7.882 -0.614 1.00 0.90 H new ATOM 0 HB3 ASP A 16 6.498 -9.401 -0.783 1.00 0.90 H new ATOM 222 N GLY A 17 7.738 -6.007 0.083 1.00 0.52 N ATOM 223 CA GLY A 17 8.335 -5.073 -0.838 1.00 0.62 C ATOM 224 C GLY A 17 7.465 -4.902 -2.065 1.00 0.56 C ATOM 225 O GLY A 17 7.949 -4.555 -3.140 1.00 0.86 O ATOM 0 H GLY A 17 7.082 -5.594 0.746 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.474 -4.110 -0.348 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.323 -5.426 -1.133 1.00 0.62 H new ATOM 229 N ARG A 18 6.173 -5.175 -1.899 1.00 0.45 N ATOM 230 CA ARG A 18 5.213 -5.032 -2.982 1.00 0.49 C ATOM 231 C ARG A 18 4.232 -3.918 -2.644 1.00 0.38 C ATOM 232 O ARG A 18 4.078 -3.548 -1.477 1.00 0.50 O ATOM 233 CB ARG A 18 4.457 -6.349 -3.220 1.00 0.72 C ATOM 234 CG ARG A 18 3.180 -6.493 -2.401 1.00 1.54 C ATOM 235 CD ARG A 18 2.474 -7.809 -2.680 1.00 2.10 C ATOM 236 NE ARG A 18 3.123 -8.937 -2.009 1.00 2.61 N ATOM 237 CZ ARG A 18 2.998 -10.212 -2.394 1.00 3.23 C ATOM 238 NH1 ARG A 18 2.283 -10.517 -3.475 1.00 3.54 N ATOM 239 NH2 ARG A 18 3.584 -11.185 -1.698 1.00 3.91 N ATOM 0 H ARG A 18 5.769 -5.498 -1.020 1.00 0.45 H new ATOM 0 HA ARG A 18 5.749 -4.780 -3.897 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.207 -6.425 -4.278 1.00 0.72 H new ATOM 0 HB3 ARG A 18 5.120 -7.183 -2.988 1.00 0.72 H new ATOM 0 HG2 ARG A 18 3.420 -6.428 -1.340 1.00 1.54 H new ATOM 0 HG3 ARG A 18 2.508 -5.665 -2.628 1.00 1.54 H new ATOM 0 HD2 ARG A 18 1.437 -7.740 -2.351 1.00 2.10 H new ATOM 0 HD3 ARG A 18 2.456 -7.989 -3.755 1.00 2.10 H new ATOM 0 HE ARG A 18 3.707 -8.738 -1.197 1.00 2.61 H new ATOM 0 HH11 ARG A 18 1.829 -9.778 -4.012 1.00 3.54 H new ATOM 0 HH12 ARG A 18 2.189 -11.490 -3.767 1.00 3.54 H new ATOM 0 HH21 ARG A 18 4.131 -10.959 -0.867 1.00 3.91 H new ATOM 0 HH22 ARG A 18 3.486 -12.156 -1.996 1.00 3.91 H new ATOM 253 N CYS A 19 3.585 -3.384 -3.656 1.00 0.33 N ATOM 254 CA CYS A 19 2.623 -2.320 -3.468 1.00 0.36 C ATOM 255 C CYS A 19 1.203 -2.872 -3.361 1.00 0.39 C ATOM 256 O CYS A 19 0.710 -3.519 -4.285 1.00 0.56 O ATOM 257 CB CYS A 19 2.703 -1.348 -4.645 1.00 0.51 C ATOM 258 SG CYS A 19 4.391 -0.772 -5.025 1.00 0.57 S ATOM 0 H CYS A 19 3.709 -3.672 -4.626 1.00 0.33 H new ATOM 0 HA CYS A 19 2.861 -1.803 -2.538 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.288 -1.831 -5.530 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.076 -0.483 -4.431 1.00 0.51 H new ATOM 263 N LYS A 20 0.562 -2.625 -2.229 1.00 0.36 N ATOM 264 CA LYS A 20 -0.843 -2.943 -2.056 1.00 0.44 C ATOM 265 C LYS A 20 -1.629 -1.655 -2.209 1.00 0.37 C ATOM 266 O LYS A 20 -1.239 -0.627 -1.672 1.00 0.34 O ATOM 267 CB LYS A 20 -1.130 -3.553 -0.679 1.00 0.58 C ATOM 268 CG LYS A 20 -2.605 -3.894 -0.476 1.00 1.13 C ATOM 269 CD LYS A 20 -2.937 -4.199 0.974 1.00 1.45 C ATOM 270 CE LYS A 20 -4.436 -4.442 1.155 1.00 2.03 C ATOM 271 NZ LYS A 20 -4.803 -4.696 2.573 1.00 2.73 N ATOM 0 H LYS A 20 0.999 -2.201 -1.411 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.133 -3.682 -2.803 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.533 -4.457 -0.556 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.814 -2.854 0.095 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.218 -3.060 -0.818 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.864 -4.754 -1.093 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.381 -5.078 1.301 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.621 -3.369 1.605 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.988 -3.576 0.789 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.739 -5.294 0.546 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -5.828 -4.855 2.643 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -4.298 -5.538 2.917 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -4.540 -3.874 3.152 1.00 2.73 H new ATOM 285 N PRO A 21 -2.710 -1.663 -2.962 1.00 0.42 N ATOM 286 CA PRO A 21 -3.490 -0.455 -3.182 1.00 0.42 C ATOM 287 C PRO A 21 -4.444 -0.138 -2.031 1.00 0.36 C ATOM 288 O PRO A 21 -5.261 -0.966 -1.629 1.00 0.36 O ATOM 289 CB PRO A 21 -4.228 -0.794 -4.453 1.00 0.53 C ATOM 290 CG PRO A 21 -4.471 -2.262 -4.360 1.00 0.57 C ATOM 291 CD PRO A 21 -3.253 -2.828 -3.686 1.00 0.53 C ATOM 0 HA PRO A 21 -2.878 0.444 -3.247 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.164 -0.240 -4.529 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.637 -0.544 -5.334 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.372 -2.475 -3.785 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.612 -2.700 -5.348 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.508 -3.643 -3.008 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.539 -3.225 -4.408 1.00 0.53 H new ATOM 299 N THR A 22 -4.365 1.090 -1.539 1.00 0.42 N ATOM 300 CA THR A 22 -5.108 1.502 -0.354 1.00 0.47 C ATOM 301 C THR A 22 -6.603 1.665 -0.662 1.00 0.38 C ATOM 302 O THR A 22 -7.395 2.071 0.199 1.00 0.42 O ATOM 303 CB THR A 22 -4.532 2.826 0.209 1.00 0.70 C ATOM 304 OG1 THR A 22 -5.008 3.066 1.539 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.898 4.008 -0.684 1.00 1.11 C ATOM 0 H THR A 22 -3.788 1.826 -1.946 1.00 0.42 H new ATOM 0 HA THR A 22 -5.001 0.719 0.397 1.00 0.47 H new ATOM 0 HB THR A 22 -3.447 2.725 0.232 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.620 2.405 2.150 1.00 1.58 H new ATOM 0 HG21 THR A 22 -4.481 4.924 -0.265 1.00 1.11 H new ATOM 0 HG22 THR A 22 -4.492 3.849 -1.683 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.983 4.097 -0.743 1.00 1.11 H new ATOM 313 N PHE A 23 -7.008 1.300 -1.873 1.00 0.36 N ATOM 314 CA PHE A 23 -8.384 1.530 -2.286 1.00 0.43 C ATOM 315 C PHE A 23 -9.328 0.577 -1.559 1.00 0.34 C ATOM 316 O PHE A 23 -10.482 0.902 -1.333 1.00 0.43 O ATOM 317 CB PHE A 23 -8.554 1.458 -3.820 1.00 0.58 C ATOM 318 CG PHE A 23 -8.732 0.084 -4.400 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.640 -0.661 -4.797 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.002 -0.444 -4.586 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.804 -1.917 -5.342 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.172 -1.698 -5.135 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.071 -2.433 -5.521 1.00 0.81 C ATOM 0 H PHE A 23 -6.416 0.853 -2.573 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.650 2.548 -2.001 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.417 2.063 -4.099 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.681 1.916 -4.284 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.646 -0.256 -4.679 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.868 0.134 -4.297 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -6.940 -2.497 -5.629 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.165 -2.103 -5.262 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.200 -3.410 -5.962 1.00 0.81 H new ATOM 333 N TYR A 24 -8.820 -0.579 -1.148 1.00 0.32 N ATOM 334 CA TYR A 24 -9.603 -1.496 -0.328 1.00 0.47 C ATOM 335 C TYR A 24 -9.915 -0.853 1.006 1.00 0.45 C ATOM 336 O TYR A 24 -10.972 -1.066 1.589 1.00 0.65 O ATOM 337 CB TYR A 24 -8.839 -2.784 -0.067 1.00 0.90 C ATOM 338 CG TYR A 24 -8.510 -3.571 -1.303 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.506 -4.215 -2.013 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.206 -3.664 -1.759 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.217 -4.929 -3.151 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.901 -4.378 -2.896 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.897 -5.031 -3.578 1.00 2.37 C ATOM 344 OH TYR A 24 -7.609 -5.727 -4.735 1.00 3.35 O ATOM 0 H TYR A 24 -7.877 -0.902 -1.367 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.522 -1.724 -0.869 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.912 -2.543 0.453 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.427 -3.412 0.603 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.528 -4.156 -1.668 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.416 -3.169 -1.214 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -10.008 -5.407 -3.709 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.882 -4.424 -3.250 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.643 -5.705 -4.898 1.00 3.35 H new ATOM 354 N GLN A 25 -8.986 -0.042 1.465 1.00 0.43 N ATOM 355 CA GLN A 25 -9.080 0.551 2.788 1.00 0.67 C ATOM 356 C GLN A 25 -10.032 1.737 2.776 1.00 0.70 C ATOM 357 O GLN A 25 -10.621 2.083 3.798 1.00 0.96 O ATOM 358 CB GLN A 25 -7.692 0.984 3.261 1.00 0.79 C ATOM 359 CG GLN A 25 -6.648 -0.112 3.134 1.00 0.91 C ATOM 360 CD GLN A 25 -5.297 0.312 3.666 1.00 1.32 C ATOM 361 OE1 GLN A 25 -4.482 0.870 2.935 1.00 1.87 O ATOM 362 NE2 GLN A 25 -5.052 0.062 4.942 1.00 2.12 N ATOM 0 H GLN A 25 -8.152 0.225 0.941 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.474 -0.193 3.480 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.372 1.851 2.682 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.752 1.301 4.302 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.986 -0.996 3.674 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -6.550 -0.396 2.086 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -5.756 -0.404 5.515 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -4.159 0.335 5.353 1.00 2.12 H new ATOM 371 N LEU A 26 -10.178 2.364 1.619 1.00 0.59 N ATOM 372 CA LEU A 26 -11.141 3.448 1.468 1.00 0.83 C ATOM 373 C LEU A 26 -12.508 2.916 1.029 1.00 0.81 C ATOM 374 O LEU A 26 -13.526 3.593 1.182 1.00 1.07 O ATOM 375 CB LEU A 26 -10.615 4.512 0.496 1.00 1.04 C ATOM 376 CG LEU A 26 -10.269 4.037 -0.917 1.00 0.91 C ATOM 377 CD1 LEU A 26 -11.479 4.125 -1.838 1.00 1.57 C ATOM 378 CD2 LEU A 26 -9.116 4.852 -1.480 1.00 1.17 C ATOM 0 H LEU A 26 -9.647 2.145 0.776 1.00 0.59 H new ATOM 0 HA LEU A 26 -11.273 3.921 2.441 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -11.363 5.301 0.417 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.723 4.961 0.933 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.966 2.992 -0.857 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -11.203 3.781 -2.835 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -12.280 3.498 -1.447 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.820 5.159 -1.892 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.881 4.503 -2.486 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -9.398 5.904 -1.518 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.241 4.734 -0.841 1.00 1.17 H new ATOM 390 N ILE A 27 -12.531 1.706 0.483 1.00 0.57 N ATOM 391 CA ILE A 27 -13.787 1.060 0.109 1.00 0.65 C ATOM 392 C ILE A 27 -14.404 0.360 1.319 1.00 0.74 C ATOM 393 O ILE A 27 -15.581 0.554 1.629 1.00 1.01 O ATOM 394 CB ILE A 27 -13.600 0.020 -1.027 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.220 0.698 -2.349 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.860 -0.818 -1.215 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.253 1.679 -2.858 1.00 1.59 C ATOM 0 H ILE A 27 -11.697 1.152 0.289 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.448 1.847 -0.253 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.783 -0.638 -0.731 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.272 1.220 -2.218 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.059 -0.070 -3.106 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.701 -1.539 -2.017 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -15.085 -1.349 -0.290 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.695 -0.167 -1.472 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -13.910 2.115 -3.796 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.197 1.160 -3.023 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.398 2.470 -2.122 1.00 1.59 H new ATOM 409 N THR A 28 -13.598 -0.453 1.986 1.00 0.76 N ATOM 410 CA THR A 28 -14.053 -1.223 3.127 1.00 1.06 C ATOM 411 C THR A 28 -13.274 -0.827 4.378 1.00 1.57 C ATOM 412 O THR A 28 -13.838 -0.107 5.232 1.00 2.06 O ATOM 413 CB THR A 28 -13.902 -2.743 2.862 1.00 1.31 C ATOM 414 OG1 THR A 28 -12.560 -3.053 2.462 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.861 -3.206 1.776 1.00 1.54 C ATOM 416 OXT THR A 28 -12.096 -1.229 4.499 1.00 2.21 O ATOM 0 H THR A 28 -12.616 -0.595 1.751 1.00 0.76 H new ATOM 0 HA THR A 28 -15.109 -1.005 3.285 1.00 1.06 H new ATOM 0 HB THR A 28 -14.137 -3.263 3.791 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.021 -2.234 2.462 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.734 -4.276 1.610 1.00 1.54 H new ATOM 0 HG22 THR A 28 -15.886 -3.006 2.087 1.00 1.54 H new ATOM 0 HG23 THR A 28 -14.651 -2.668 0.852 1.00 1.54 H new TER 424 THR A 28