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 12 MET CE :methyl -168:sc= -2.72 (180deg=-2.73) USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc=-0.00196 USER MOD Single : A 1 GLU N :NH3+ 143:sc= -0.0608 (180deg=-0.424) USER MOD Single : A 2 ASN : amide:sc= -0.0318 X(o=-0.032,f=-0.032) USER MOD Single : A 4 SER OG : rot -21:sc= 0.218 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -70:sc= 0.961 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 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 46:sc= 0.566 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.420 5.801 10.018 1.00 10.97 N ATOM 2 CA GLU A 1 7.956 5.769 9.818 1.00 10.49 C ATOM 3 C GLU A 1 7.586 6.412 8.487 1.00 9.37 C ATOM 4 O GLU A 1 8.319 7.257 7.972 1.00 9.20 O ATOM 5 CB GLU A 1 7.250 6.484 10.970 1.00 11.09 C ATOM 6 CG GLU A 1 7.725 7.906 11.196 1.00 11.64 C ATOM 7 CD GLU A 1 7.133 8.507 12.451 1.00 11.98 C ATOM 8 OE1 GLU A 1 7.717 8.317 13.540 1.00 12.12 O ATOM 9 OE2 GLU A 1 6.072 9.158 12.362 1.00 12.27 O ATOM 0 H1 GLU A 1 9.630 5.974 11.022 1.00 10.97 H new ATOM 0 H2 GLU A 1 9.830 4.889 9.731 1.00 10.97 H new ATOM 0 H3 GLU A 1 9.832 6.563 9.442 1.00 10.97 H new ATOM 0 HA GLU A 1 7.630 4.729 9.800 1.00 10.49 H new ATOM 0 HB2 GLU A 1 6.178 6.497 10.774 1.00 11.09 H new ATOM 0 HB3 GLU A 1 7.400 5.912 11.886 1.00 11.09 H new ATOM 0 HG2 GLU A 1 8.813 7.918 11.266 1.00 11.64 H new ATOM 0 HG3 GLU A 1 7.454 8.520 10.337 1.00 11.64 H new ATOM 18 N ASN A 2 6.452 6.007 7.935 1.00 8.78 N ATOM 19 CA ASN A 2 5.988 6.521 6.650 1.00 7.79 C ATOM 20 C ASN A 2 4.487 6.765 6.712 1.00 7.65 C ATOM 21 O ASN A 2 3.720 5.853 7.015 1.00 8.01 O ATOM 22 CB ASN A 2 6.298 5.532 5.515 1.00 7.44 C ATOM 23 CG ASN A 2 7.781 5.237 5.360 1.00 7.71 C ATOM 24 OD1 ASN A 2 8.310 4.326 5.999 1.00 8.08 O ATOM 25 ND2 ASN A 2 8.458 5.990 4.509 1.00 7.83 N ATOM 0 H ASN A 2 5.830 5.319 8.359 1.00 8.78 H new ATOM 0 HA ASN A 2 6.510 7.456 6.446 1.00 7.79 H new ATOM 0 HB2 ASN A 2 5.767 4.599 5.701 1.00 7.44 H new ATOM 0 HB3 ASN A 2 5.915 5.935 4.577 1.00 7.44 H new ATOM 0 HD21 ASN A 2 9.454 5.826 4.363 1.00 7.83 H new ATOM 0 HD22 ASN A 2 7.984 6.735 3.998 1.00 7.83 H new ATOM 32 N PHE A 3 4.067 7.993 6.429 1.00 7.41 N ATOM 33 CA PHE A 3 2.653 8.357 6.499 1.00 7.58 C ATOM 34 C PHE A 3 1.881 7.825 5.282 1.00 7.13 C ATOM 35 O PHE A 3 1.507 8.576 4.383 1.00 7.38 O ATOM 36 CB PHE A 3 2.489 9.884 6.651 1.00 7.90 C ATOM 37 CG PHE A 3 3.065 10.709 5.524 1.00 7.64 C ATOM 38 CD1 PHE A 3 4.432 10.722 5.293 1.00 7.41 C ATOM 39 CD2 PHE A 3 2.249 11.471 4.701 1.00 7.93 C ATOM 40 CE1 PHE A 3 4.973 11.475 4.270 1.00 7.55 C ATOM 41 CE2 PHE A 3 2.784 12.226 3.675 1.00 8.05 C ATOM 42 CZ PHE A 3 4.106 12.227 3.438 1.00 7.90 C ATOM 0 H PHE A 3 4.684 8.755 6.149 1.00 7.41 H new ATOM 0 HA PHE A 3 2.225 7.887 7.384 1.00 7.58 H new ATOM 0 HB2 PHE A 3 1.427 10.112 6.740 1.00 7.90 H new ATOM 0 HB3 PHE A 3 2.961 10.193 7.584 1.00 7.90 H new ATOM 0 HD1 PHE A 3 5.083 10.134 5.923 1.00 7.41 H new ATOM 0 HD2 PHE A 3 1.181 11.474 4.864 1.00 7.93 H new ATOM 0 HE1 PHE A 3 6.040 11.491 4.106 1.00 7.55 H new ATOM 0 HE2 PHE A 3 2.131 12.823 3.056 1.00 8.05 H new ATOM 0 HZ PHE A 3 4.508 12.800 2.615 1.00 7.90 H new ATOM 52 N SER A 4 1.697 6.503 5.247 1.00 6.78 N ATOM 53 CA SER A 4 0.965 5.819 4.171 1.00 6.66 C ATOM 54 C SER A 4 1.745 5.821 2.850 1.00 5.87 C ATOM 55 O SER A 4 1.399 5.089 1.918 1.00 6.04 O ATOM 56 CB SER A 4 -0.426 6.440 3.974 1.00 7.24 C ATOM 57 OG SER A 4 -1.189 5.712 3.021 1.00 7.87 O ATOM 0 H SER A 4 2.052 5.872 5.966 1.00 6.78 H new ATOM 0 HA SER A 4 0.845 4.780 4.478 1.00 6.66 H new ATOM 0 HB2 SER A 4 -0.955 6.461 4.927 1.00 7.24 H new ATOM 0 HB3 SER A 4 -0.321 7.474 3.645 1.00 7.24 H new ATOM 0 HG SER A 4 -0.587 5.188 2.452 1.00 7.87 H new ATOM 63 N GLY A 5 2.791 6.631 2.777 1.00 5.33 N ATOM 64 CA GLY A 5 3.607 6.690 1.585 1.00 4.84 C ATOM 65 C GLY A 5 4.590 5.539 1.519 1.00 4.13 C ATOM 66 O GLY A 5 5.794 5.738 1.662 1.00 4.49 O ATOM 0 H GLY A 5 3.090 7.252 3.529 1.00 5.33 H new ATOM 0 HA2 GLY A 5 2.965 6.671 0.704 1.00 4.84 H new ATOM 0 HA3 GLY A 5 4.151 7.634 1.563 1.00 4.84 H new ATOM 70 N GLY A 6 4.067 4.334 1.326 1.00 3.56 N ATOM 71 CA GLY A 6 4.909 3.156 1.236 1.00 3.26 C ATOM 72 C GLY A 6 5.448 2.956 -0.155 1.00 2.41 C ATOM 73 O GLY A 6 6.636 2.697 -0.343 1.00 2.70 O ATOM 0 H GLY A 6 3.068 4.151 1.230 1.00 3.56 H new ATOM 0 HA2 GLY A 6 5.739 3.248 1.937 1.00 3.26 H new ATOM 0 HA3 GLY A 6 4.337 2.277 1.533 1.00 3.26 H new ATOM 77 N CYS A 7 4.567 3.084 -1.127 1.00 1.63 N ATOM 78 CA CYS A 7 4.939 2.918 -2.514 1.00 0.88 C ATOM 79 C CYS A 7 4.505 4.129 -3.330 1.00 0.58 C ATOM 80 O CYS A 7 5.207 5.138 -3.390 1.00 0.75 O ATOM 81 CB CYS A 7 4.325 1.629 -3.078 1.00 0.51 C ATOM 82 SG CYS A 7 5.306 0.128 -2.765 1.00 1.33 S ATOM 0 H CYS A 7 3.582 3.304 -0.978 1.00 1.63 H new ATOM 0 HA CYS A 7 6.024 2.837 -2.579 1.00 0.88 H new ATOM 0 HB2 CYS A 7 3.332 1.496 -2.648 1.00 0.51 H new ATOM 0 HB3 CYS A 7 4.193 1.744 -4.154 1.00 0.51 H new ATOM 87 N VAL A 8 3.342 4.022 -3.940 1.00 0.59 N ATOM 88 CA VAL A 8 2.801 5.088 -4.763 1.00 0.57 C ATOM 89 C VAL A 8 1.877 5.972 -3.923 1.00 0.57 C ATOM 90 O VAL A 8 1.680 5.706 -2.739 1.00 0.65 O ATOM 91 CB VAL A 8 2.051 4.493 -5.974 1.00 0.88 C ATOM 92 CG1 VAL A 8 1.896 5.517 -7.085 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.785 3.262 -6.476 1.00 0.96 C ATOM 0 H VAL A 8 2.746 3.197 -3.880 1.00 0.59 H new ATOM 0 HA VAL A 8 3.617 5.705 -5.140 1.00 0.57 H new ATOM 0 HB VAL A 8 1.050 4.205 -5.653 1.00 0.88 H new ATOM 0 HG11 VAL A 8 1.364 5.067 -7.923 1.00 1.16 H new ATOM 0 HG12 VAL A 8 1.332 6.373 -6.715 1.00 1.16 H new ATOM 0 HG13 VAL A 8 2.881 5.847 -7.416 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.253 2.844 -7.331 1.00 0.96 H new ATOM 0 HG22 VAL A 8 3.795 3.538 -6.777 1.00 0.96 H new ATOM 0 HG23 VAL A 8 2.834 2.518 -5.681 1.00 0.96 H new ATOM 103 N ALA A 9 1.307 7.008 -4.530 1.00 0.73 N ATOM 104 CA ALA A 9 0.416 7.926 -3.826 1.00 0.90 C ATOM 105 C ALA A 9 -0.823 7.211 -3.284 1.00 0.93 C ATOM 106 O ALA A 9 -1.377 7.606 -2.258 1.00 1.91 O ATOM 107 CB ALA A 9 0.001 9.065 -4.742 1.00 1.18 C ATOM 0 H ALA A 9 1.447 7.234 -5.515 1.00 0.73 H new ATOM 0 HA ALA A 9 0.966 8.329 -2.976 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -0.663 9.741 -4.204 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.887 9.610 -5.069 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.519 8.662 -5.611 1.00 1.18 H new ATOM 113 N GLY A 10 -1.270 6.182 -3.992 1.00 0.53 N ATOM 114 CA GLY A 10 -2.386 5.391 -3.520 1.00 0.42 C ATOM 115 C GLY A 10 -1.985 3.955 -3.265 1.00 0.35 C ATOM 116 O GLY A 10 -2.832 3.064 -3.198 1.00 0.46 O ATOM 0 H GLY A 10 -0.879 5.882 -4.885 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.779 5.828 -2.602 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -3.189 5.419 -4.256 1.00 0.42 H new ATOM 120 N TYR A 11 -0.689 3.728 -3.109 1.00 0.31 N ATOM 121 CA TYR A 11 -0.172 2.383 -2.924 1.00 0.30 C ATOM 122 C TYR A 11 0.668 2.279 -1.659 1.00 0.38 C ATOM 123 O TYR A 11 1.699 2.931 -1.518 1.00 0.60 O ATOM 124 CB TYR A 11 0.671 1.944 -4.123 1.00 0.31 C ATOM 125 CG TYR A 11 -0.112 1.326 -5.263 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.810 2.128 -6.157 1.00 0.46 C ATOM 127 CD2 TYR A 11 -0.176 -0.050 -5.431 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.545 1.578 -7.189 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.913 -0.611 -6.458 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.505 0.174 -7.380 1.00 0.38 C ATOM 131 OH TYR A 11 -2.336 -0.347 -8.358 1.00 0.50 O ATOM 0 H TYR A 11 0.023 4.459 -3.107 1.00 0.31 H new ATOM 0 HA TYR A 11 -1.035 1.724 -2.832 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.215 2.809 -4.502 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.415 1.225 -3.781 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.777 3.201 -6.043 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.359 -0.694 -4.748 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -2.138 2.205 -7.838 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -1.015 -1.684 -6.522 1.00 0.35 H new ATOM 0 HH TYR A 11 -2.223 -1.320 -8.400 1.00 0.50 H new ATOM 141 N MET A 12 0.208 1.444 -0.755 1.00 0.41 N ATOM 142 CA MET A 12 0.966 1.085 0.426 1.00 0.48 C ATOM 143 C MET A 12 2.006 0.038 0.044 1.00 0.45 C ATOM 144 O MET A 12 1.893 -0.595 -1.005 1.00 0.59 O ATOM 145 CB MET A 12 0.021 0.513 1.483 1.00 0.57 C ATOM 146 CG MET A 12 -0.769 -0.693 0.980 1.00 0.63 C ATOM 147 SD MET A 12 -1.829 -1.426 2.241 1.00 1.00 S ATOM 148 CE MET A 12 -2.890 -0.039 2.632 1.00 1.75 C ATOM 0 H MET A 12 -0.705 0.993 -0.817 1.00 0.41 H new ATOM 0 HA MET A 12 1.463 1.966 0.832 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.598 0.223 2.361 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.674 1.290 1.801 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.382 -0.389 0.131 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.073 -1.449 0.616 1.00 0.63 H new ATOM 0 HE1 MET A 12 -3.457 -0.258 3.537 1.00 1.75 H new ATOM 0 HE2 MET A 12 -2.281 0.851 2.792 1.00 1.75 H new ATOM 0 HE3 MET A 12 -3.579 0.136 1.806 1.00 1.75 H new ATOM 158 N ARG A 13 3.021 -0.145 0.867 1.00 0.52 N ATOM 159 CA ARG A 13 3.978 -1.203 0.607 1.00 0.53 C ATOM 160 C ARG A 13 3.765 -2.337 1.590 1.00 0.52 C ATOM 161 O ARG A 13 3.290 -2.125 2.704 1.00 0.83 O ATOM 162 CB ARG A 13 5.419 -0.699 0.684 1.00 0.72 C ATOM 163 CG ARG A 13 5.881 -0.360 2.085 1.00 1.27 C ATOM 164 CD ARG A 13 7.396 -0.369 2.163 1.00 1.36 C ATOM 165 NE ARG A 13 7.937 -1.716 1.989 1.00 1.42 N ATOM 166 CZ ARG A 13 9.196 -1.967 1.635 1.00 2.00 C ATOM 167 NH1 ARG A 13 10.052 -0.967 1.466 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.601 -3.218 1.472 1.00 2.51 N ATOM 0 H ARG A 13 3.202 0.411 1.703 1.00 0.52 H new ATOM 0 HA ARG A 13 3.813 -1.563 -0.409 1.00 0.53 H new ATOM 0 HB2 ARG A 13 6.081 -1.459 0.269 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.517 0.187 0.056 1.00 0.72 H new ATOM 0 HG2 ARG A 13 5.502 0.621 2.371 1.00 1.27 H new ATOM 0 HG3 ARG A 13 5.470 -1.079 2.793 1.00 1.27 H new ATOM 0 HD2 ARG A 13 7.804 0.289 1.396 1.00 1.36 H new ATOM 0 HD3 ARG A 13 7.713 0.029 3.127 1.00 1.36 H new ATOM 0 HE ARG A 13 7.315 -2.509 2.148 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.746 -0.004 1.607 1.00 2.38 H new ATOM 0 HH12 ARG A 13 11.016 -1.161 1.195 1.00 2.38 H new ATOM 0 HH21 ARG A 13 8.949 -3.988 1.618 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.565 -3.411 1.201 1.00 2.51 H new ATOM 182 N THR A 14 4.089 -3.536 1.161 1.00 0.37 N ATOM 183 CA THR A 14 3.935 -4.706 1.993 1.00 0.48 C ATOM 184 C THR A 14 5.285 -5.097 2.601 1.00 0.43 C ATOM 185 O THR A 14 6.329 -4.600 2.164 1.00 0.39 O ATOM 186 CB THR A 14 3.369 -5.867 1.159 1.00 0.64 C ATOM 187 OG1 THR A 14 4.326 -6.263 0.171 1.00 0.67 O ATOM 188 CG2 THR A 14 2.072 -5.453 0.475 1.00 0.80 C ATOM 0 H THR A 14 4.464 -3.726 0.232 1.00 0.37 H new ATOM 0 HA THR A 14 3.240 -4.482 2.802 1.00 0.48 H new ATOM 0 HB THR A 14 3.162 -6.705 1.825 1.00 0.64 H new ATOM 0 HG1 THR A 14 4.405 -5.561 -0.508 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.687 -6.288 -0.110 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.338 -5.169 1.229 1.00 0.80 H new ATOM 0 HG23 THR A 14 2.262 -4.605 -0.183 1.00 0.80 H new ATOM 196 N PRO A 15 5.285 -5.977 3.622 1.00 0.58 N ATOM 197 CA PRO A 15 6.524 -6.483 4.238 1.00 0.62 C ATOM 198 C PRO A 15 7.386 -7.253 3.240 1.00 0.64 C ATOM 199 O PRO A 15 8.565 -7.518 3.481 1.00 0.83 O ATOM 200 CB PRO A 15 6.023 -7.411 5.355 1.00 0.81 C ATOM 201 CG PRO A 15 4.615 -7.735 4.994 1.00 1.15 C ATOM 202 CD PRO A 15 4.084 -6.528 4.277 1.00 0.81 C ATOM 0 HA PRO A 15 7.160 -5.676 4.602 1.00 0.62 H new ATOM 0 HB2 PRO A 15 6.631 -8.314 5.419 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.077 -6.921 6.327 1.00 0.81 H new ATOM 0 HG2 PRO A 15 4.569 -8.619 4.358 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.024 -7.952 5.884 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.315 -6.795 3.552 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.637 -5.813 4.967 1.00 0.81 H new ATOM 210 N ASP A 16 6.780 -7.589 2.107 1.00 0.61 N ATOM 211 CA ASP A 16 7.467 -8.290 1.030 1.00 0.75 C ATOM 212 C ASP A 16 8.309 -7.320 0.212 1.00 0.71 C ATOM 213 O ASP A 16 9.408 -7.645 -0.235 1.00 0.95 O ATOM 214 CB ASP A 16 6.433 -8.979 0.128 1.00 0.90 C ATOM 215 CG ASP A 16 6.993 -9.386 -1.228 1.00 1.42 C ATOM 216 OD1 ASP A 16 7.015 -8.542 -2.147 1.00 2.10 O ATOM 217 OD2 ASP A 16 7.384 -10.561 -1.388 1.00 1.81 O ATOM 0 H ASP A 16 5.801 -7.383 1.910 1.00 0.61 H new ATOM 0 HA ASP A 16 8.130 -9.040 1.462 1.00 0.75 H new ATOM 0 HB2 ASP A 16 6.051 -9.864 0.636 1.00 0.90 H new ATOM 0 HB3 ASP A 16 5.588 -8.308 -0.022 1.00 0.90 H new ATOM 222 N GLY A 17 7.784 -6.118 0.038 1.00 0.52 N ATOM 223 CA GLY A 17 8.419 -5.142 -0.814 1.00 0.62 C ATOM 224 C GLY A 17 7.546 -4.817 -2.000 1.00 0.56 C ATOM 225 O GLY A 17 7.772 -3.836 -2.702 1.00 0.86 O ATOM 0 H GLY A 17 6.920 -5.801 0.478 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.621 -4.234 -0.246 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.380 -5.524 -1.158 1.00 0.62 H new ATOM 229 N ARG A 18 6.535 -5.649 -2.207 1.00 0.45 N ATOM 230 CA ARG A 18 5.545 -5.416 -3.242 1.00 0.49 C ATOM 231 C ARG A 18 4.550 -4.370 -2.756 1.00 0.38 C ATOM 232 O ARG A 18 4.402 -4.158 -1.547 1.00 0.50 O ATOM 233 CB ARG A 18 4.823 -6.722 -3.571 1.00 0.72 C ATOM 234 CG ARG A 18 4.019 -6.683 -4.859 1.00 1.54 C ATOM 235 CD ARG A 18 3.272 -7.986 -5.071 1.00 2.10 C ATOM 236 NE ARG A 18 4.148 -9.155 -4.948 1.00 2.61 N ATOM 237 CZ ARG A 18 3.826 -10.377 -5.374 1.00 3.23 C ATOM 238 NH1 ARG A 18 2.681 -10.583 -6.017 1.00 3.54 N ATOM 239 NH2 ARG A 18 4.659 -11.390 -5.172 1.00 3.91 N ATOM 0 H ARG A 18 6.381 -6.499 -1.664 1.00 0.45 H new ATOM 0 HA ARG A 18 6.035 -5.053 -4.145 1.00 0.49 H new ATOM 0 HB2 ARG A 18 5.559 -7.523 -3.640 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.155 -6.972 -2.747 1.00 0.72 H new ATOM 0 HG2 ARG A 18 3.311 -5.855 -4.825 1.00 1.54 H new ATOM 0 HG3 ARG A 18 4.685 -6.499 -5.702 1.00 1.54 H new ATOM 0 HD2 ARG A 18 2.464 -8.062 -4.343 1.00 2.10 H new ATOM 0 HD3 ARG A 18 2.812 -7.982 -6.059 1.00 2.10 H new ATOM 0 HE ARG A 18 5.060 -9.026 -4.510 1.00 2.61 H new ATOM 0 HH11 ARG A 18 2.044 -9.805 -6.187 1.00 3.54 H new ATOM 0 HH12 ARG A 18 2.439 -11.520 -6.341 1.00 3.54 H new ATOM 0 HH21 ARG A 18 5.545 -11.234 -4.691 1.00 3.91 H new ATOM 0 HH22 ARG A 18 4.413 -12.325 -5.498 1.00 3.91 H new ATOM 253 N CYS A 19 3.873 -3.712 -3.678 1.00 0.33 N ATOM 254 CA CYS A 19 2.968 -2.637 -3.325 1.00 0.36 C ATOM 255 C CYS A 19 1.515 -3.101 -3.400 1.00 0.39 C ATOM 256 O CYS A 19 1.179 -4.010 -4.161 1.00 0.56 O ATOM 257 CB CYS A 19 3.198 -1.454 -4.261 1.00 0.51 C ATOM 258 SG CYS A 19 4.951 -0.987 -4.418 1.00 0.57 S ATOM 0 H CYS A 19 3.933 -3.904 -4.678 1.00 0.33 H new ATOM 0 HA CYS A 19 3.168 -2.330 -2.298 1.00 0.36 H new ATOM 0 HB2 CYS A 19 2.805 -1.699 -5.248 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.632 -0.596 -3.897 1.00 0.51 H new ATOM 263 N LYS A 20 0.663 -2.475 -2.599 1.00 0.36 N ATOM 264 CA LYS A 20 -0.758 -2.791 -2.564 1.00 0.44 C ATOM 265 C LYS A 20 -1.548 -1.488 -2.577 1.00 0.37 C ATOM 266 O LYS A 20 -1.170 -0.528 -1.918 1.00 0.34 O ATOM 267 CB LYS A 20 -1.099 -3.604 -1.301 1.00 0.58 C ATOM 268 CG LYS A 20 -2.569 -3.997 -1.205 1.00 1.13 C ATOM 269 CD LYS A 20 -2.917 -4.608 0.146 1.00 1.45 C ATOM 270 CE LYS A 20 -2.174 -5.913 0.387 1.00 2.03 C ATOM 271 NZ LYS A 20 -2.651 -6.597 1.617 1.00 2.73 N ATOM 0 H LYS A 20 0.938 -1.733 -1.955 1.00 0.36 H new ATOM 0 HA LYS A 20 -1.019 -3.393 -3.435 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.489 -4.507 -1.285 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.829 -3.021 -0.420 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.190 -3.117 -1.374 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.805 -4.710 -1.995 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -2.673 -3.900 0.938 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -3.991 -4.787 0.198 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -2.308 -6.572 -0.471 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -1.106 -5.713 0.472 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -2.122 -7.483 1.749 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -2.500 -5.978 2.439 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -3.665 -6.810 1.525 1.00 2.73 H new ATOM 285 N PRO A 21 -2.635 -1.404 -3.341 1.00 0.42 N ATOM 286 CA PRO A 21 -3.431 -0.180 -3.419 1.00 0.42 C ATOM 287 C PRO A 21 -4.348 0.006 -2.211 1.00 0.36 C ATOM 288 O PRO A 21 -5.190 -0.838 -1.908 1.00 0.36 O ATOM 289 CB PRO A 21 -4.237 -0.394 -4.680 1.00 0.53 C ATOM 290 CG PRO A 21 -4.449 -1.864 -4.730 1.00 0.57 C ATOM 291 CD PRO A 21 -3.175 -2.473 -4.205 1.00 0.53 C ATOM 0 HA PRO A 21 -2.814 0.718 -3.429 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.184 0.144 -4.644 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.702 -0.038 -5.560 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.304 -2.158 -4.122 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.653 -2.197 -5.748 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.365 -3.389 -3.645 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.487 -2.729 -5.011 1.00 0.53 H new ATOM 299 N THR A 22 -4.218 1.143 -1.552 1.00 0.42 N ATOM 300 CA THR A 22 -4.933 1.397 -0.310 1.00 0.47 C ATOM 301 C THR A 22 -6.414 1.714 -0.561 1.00 0.38 C ATOM 302 O THR A 22 -7.150 2.063 0.359 1.00 0.42 O ATOM 303 CB THR A 22 -4.265 2.555 0.476 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.834 2.680 1.783 1.00 1.58 O ATOM 305 CG2 THR A 22 -4.405 3.876 -0.269 1.00 1.11 C ATOM 0 H THR A 22 -3.620 1.911 -1.857 1.00 0.42 H new ATOM 0 HA THR A 22 -4.883 0.486 0.287 1.00 0.47 H new ATOM 0 HB THR A 22 -3.206 2.316 0.571 1.00 0.70 H new ATOM 0 HG1 THR A 22 -4.397 3.415 2.261 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.928 4.670 0.305 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.926 3.796 -1.245 1.00 1.11 H new ATOM 0 HG23 THR A 22 -5.462 4.109 -0.401 1.00 1.11 H new ATOM 313 N PHE A 23 -6.869 1.537 -1.798 1.00 0.36 N ATOM 314 CA PHE A 23 -8.236 1.908 -2.138 1.00 0.43 C ATOM 315 C PHE A 23 -9.219 0.931 -1.499 1.00 0.34 C ATOM 316 O PHE A 23 -10.357 1.284 -1.217 1.00 0.43 O ATOM 317 CB PHE A 23 -8.443 2.002 -3.660 1.00 0.58 C ATOM 318 CG PHE A 23 -8.716 0.699 -4.362 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.663 -0.099 -4.780 1.00 0.58 C ATOM 320 CD2 PHE A 23 -10.008 0.266 -4.587 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.894 -1.303 -5.412 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.246 -0.939 -5.219 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.250 -1.686 -5.680 1.00 0.81 C ATOM 0 H PHE A 23 -6.323 1.147 -2.566 1.00 0.36 H new ATOM 0 HA PHE A 23 -8.427 2.903 -1.736 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -9.274 2.680 -3.854 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -7.555 2.453 -4.102 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.648 0.226 -4.609 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.840 0.875 -4.266 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.072 -1.943 -5.699 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.263 -1.281 -5.341 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.460 -2.577 -6.253 1.00 0.81 H new ATOM 333 N TYR A 24 -8.766 -0.298 -1.251 1.00 0.32 N ATOM 334 CA TYR A 24 -9.551 -1.271 -0.499 1.00 0.47 C ATOM 335 C TYR A 24 -9.845 -0.731 0.881 1.00 0.45 C ATOM 336 O TYR A 24 -10.938 -0.891 1.412 1.00 0.65 O ATOM 337 CB TYR A 24 -8.787 -2.581 -0.337 1.00 0.90 C ATOM 338 CG TYR A 24 -8.479 -3.285 -1.631 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.458 -4.007 -2.294 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.212 -3.226 -2.191 1.00 0.70 C ATOM 341 CE1 TYR A 24 -9.185 -4.651 -3.478 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.929 -3.868 -3.375 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.904 -4.584 -4.011 1.00 2.37 C ATOM 344 OH TYR A 24 -7.637 -5.229 -5.195 1.00 3.35 O ATOM 0 H TYR A 24 -7.857 -0.642 -1.562 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.474 -1.452 -1.050 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -7.851 -2.380 0.185 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.368 -3.250 0.297 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.451 -4.065 -1.874 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -6.435 -2.668 -1.690 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.960 -5.204 -3.989 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.938 -3.806 -3.801 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.698 -5.089 -5.439 1.00 3.35 H new ATOM 354 N GLN A 25 -8.854 -0.055 1.427 1.00 0.43 N ATOM 355 CA GLN A 25 -8.919 0.445 2.782 1.00 0.67 C ATOM 356 C GLN A 25 -9.773 1.701 2.818 1.00 0.70 C ATOM 357 O GLN A 25 -10.269 2.108 3.868 1.00 0.96 O ATOM 358 CB GLN A 25 -7.501 0.740 3.272 1.00 0.79 C ATOM 359 CG GLN A 25 -6.524 -0.407 3.035 1.00 0.91 C ATOM 360 CD GLN A 25 -6.831 -1.627 3.882 1.00 1.32 C ATOM 361 OE1 GLN A 25 -6.338 -1.760 5.001 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.646 -2.525 3.352 1.00 2.12 N ATOM 0 H GLN A 25 -7.983 0.162 0.943 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.372 -0.299 3.437 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.130 1.633 2.769 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.533 0.965 4.338 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.548 -0.687 1.982 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.512 -0.066 3.251 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -8.033 -2.375 2.420 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -7.887 -3.367 3.875 1.00 2.12 H new ATOM 371 N LEU A 26 -9.926 2.321 1.655 1.00 0.59 N ATOM 372 CA LEU A 26 -10.839 3.444 1.497 1.00 0.83 C ATOM 373 C LEU A 26 -12.272 2.934 1.338 1.00 0.81 C ATOM 374 O LEU A 26 -13.238 3.627 1.667 1.00 1.07 O ATOM 375 CB LEU A 26 -10.467 4.268 0.266 1.00 1.04 C ATOM 376 CG LEU A 26 -8.971 4.535 0.081 1.00 0.91 C ATOM 377 CD1 LEU A 26 -8.723 5.328 -1.192 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.399 5.260 1.290 1.00 1.17 C ATOM 0 H LEU A 26 -9.427 2.063 0.804 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.765 4.071 2.386 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.839 3.754 -0.620 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -10.985 5.225 0.320 1.00 1.04 H new ATOM 0 HG LEU A 26 -8.461 3.576 -0.010 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -7.654 5.508 -1.306 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -9.090 4.764 -2.049 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -9.247 6.282 -1.134 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -7.335 5.439 1.137 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -8.913 6.213 1.420 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -8.539 4.648 2.181 1.00 1.17 H new ATOM 390 N ILE A 27 -12.386 1.716 0.816 1.00 0.57 N ATOM 391 CA ILE A 27 -13.675 1.088 0.553 1.00 0.65 C ATOM 392 C ILE A 27 -14.244 0.439 1.820 1.00 0.74 C ATOM 393 O ILE A 27 -15.435 0.570 2.111 1.00 1.01 O ATOM 394 CB ILE A 27 -13.552 0.020 -0.564 1.00 0.69 C ATOM 395 CG1 ILE A 27 -13.227 0.679 -1.912 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.816 -0.818 -0.674 1.00 1.53 C ATOM 397 CD1 ILE A 27 -14.285 1.652 -2.397 1.00 1.59 C ATOM 0 H ILE A 27 -11.585 1.137 0.563 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.357 1.872 0.223 1.00 0.65 H new ATOM 0 HB ILE A 27 -12.732 -0.645 -0.294 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -12.276 1.205 -1.827 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -13.094 -0.100 -2.662 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.695 -1.556 -1.467 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.998 -1.328 0.272 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -15.662 -0.171 -0.907 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -13.980 2.074 -3.355 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -15.233 1.128 -2.517 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -14.403 2.454 -1.668 1.00 1.59 H new ATOM 409 N THR A 28 -13.386 -0.248 2.567 1.00 0.76 N ATOM 410 CA THR A 28 -13.802 -0.958 3.769 1.00 1.06 C ATOM 411 C THR A 28 -14.121 0.013 4.904 1.00 1.57 C ATOM 412 O THR A 28 -13.170 0.520 5.540 1.00 2.06 O ATOM 413 CB THR A 28 -12.709 -1.954 4.220 1.00 1.31 C ATOM 414 OG1 THR A 28 -11.460 -1.268 4.364 1.00 2.14 O ATOM 415 CG2 THR A 28 -12.563 -3.088 3.215 1.00 1.54 C ATOM 416 OXT THR A 28 -15.318 0.267 5.162 1.00 2.21 O ATOM 0 H THR A 28 -12.391 -0.328 2.358 1.00 0.76 H new ATOM 0 HA THR A 28 -14.709 -1.512 3.526 1.00 1.06 H new ATOM 0 HB THR A 28 -13.003 -2.380 5.179 1.00 1.31 H new ATOM 0 HG1 THR A 28 -11.600 -0.434 4.859 1.00 2.14 H new ATOM 0 HG21 THR A 28 -11.788 -3.776 3.553 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.510 -3.621 3.128 1.00 1.54 H new ATOM 0 HG23 THR A 28 -12.286 -2.679 2.243 1.00 1.54 H new TER 424 THR A 28