USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ 166:sc= -0.0441 (180deg=-0.419) USER MOD Single : A 12 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 13 SER OG : rot 83:sc= 0.0678 USER MOD Single : A 15 GLN : amide:sc= -0.0252 X(o=-0.025,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 94:sc= 1.12 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 76:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -19.521 2.556 2.048 1.00 0.00 N ATOM 60 CA PRO A 6 -18.411 1.669 1.674 1.00 0.00 C ATOM 61 C PRO A 6 -18.818 0.204 1.769 1.00 0.00 C ATOM 62 O PRO A 6 -18.180 -0.668 1.181 1.00 0.00 O ATOM 63 CB PRO A 6 -17.299 2.043 2.655 1.00 0.00 C ATOM 64 CG PRO A 6 -18.011 2.676 3.801 1.00 0.00 C ATOM 65 CD PRO A 6 -19.173 3.411 3.180 1.00 0.00 C ATOM 0 HA PRO A 6 -18.092 1.791 0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.738 1.164 2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -16.585 2.731 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.354 1.927 4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -17.357 3.358 4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.004 3.519 3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -18.893 4.415 2.859 1.00 0.00 H new ATOM 73 N ALA A 7 -19.917 -0.054 2.479 1.00 0.00 N ATOM 74 CA ALA A 7 -20.449 -1.400 2.615 1.00 0.00 C ATOM 75 C ALA A 7 -20.635 -2.009 1.233 1.00 0.00 C ATOM 76 O ALA A 7 -20.516 -3.220 1.045 1.00 0.00 O ATOM 77 CB ALA A 7 -21.798 -1.339 3.326 1.00 0.00 C ATOM 0 H ALA A 7 -20.455 0.660 2.970 1.00 0.00 H new ATOM 0 HA ALA A 7 -19.757 -2.011 3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -22.200 -2.347 3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.669 -0.896 4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.489 -0.731 2.743 1.00 0.00 H new ATOM 83 N LYS A 8 -20.931 -1.143 0.267 1.00 0.00 N ATOM 84 CA LYS A 8 -21.146 -1.553 -1.114 1.00 0.00 C ATOM 85 C LYS A 8 -20.025 -2.477 -1.583 1.00 0.00 C ATOM 86 O LYS A 8 -20.245 -3.372 -2.399 1.00 0.00 O ATOM 87 CB LYS A 8 -21.238 -0.305 -2.000 1.00 0.00 C ATOM 88 CG LYS A 8 -19.864 0.314 -2.262 1.00 0.00 C ATOM 89 CD LYS A 8 -19.300 -0.147 -3.608 1.00 0.00 C ATOM 90 CE LYS A 8 -18.082 0.679 -4.033 1.00 0.00 C ATOM 91 NZ LYS A 8 -17.363 1.258 -2.859 1.00 0.00 N ATOM 0 H LYS A 8 -21.028 -0.139 0.421 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.080 -2.110 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.704 -0.568 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.883 0.432 -1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -19.943 1.401 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -19.178 0.036 -1.462 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -19.020 -1.198 -3.543 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.074 -0.070 -4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.398 0.050 -4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -18.402 1.483 -4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.429 1.603 -3.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.915 2.048 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.243 0.526 -2.130 1.00 0.00 H new ATOM 105 N ALA A 9 -18.823 -2.261 -1.056 1.00 0.00 N ATOM 106 CA ALA A 9 -17.670 -3.083 -1.418 1.00 0.00 C ATOM 107 C ALA A 9 -17.676 -4.375 -0.611 1.00 0.00 C ATOM 108 O ALA A 9 -17.612 -5.469 -1.173 1.00 0.00 O ATOM 109 CB ALA A 9 -16.369 -2.320 -1.169 1.00 0.00 C ATOM 0 H ALA A 9 -18.621 -1.526 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 9 -17.736 -3.324 -2.479 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.521 -2.947 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -16.359 -1.412 -1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.298 -2.056 -0.114 1.00 0.00 H new ATOM 115 N ALA A 10 -17.763 -4.246 0.711 1.00 0.00 N ATOM 116 CA ALA A 10 -17.786 -5.405 1.599 1.00 0.00 C ATOM 117 C ALA A 10 -18.829 -6.409 1.124 1.00 0.00 C ATOM 118 O ALA A 10 -18.629 -7.620 1.217 1.00 0.00 O ATOM 119 CB ALA A 10 -18.103 -4.961 3.025 1.00 0.00 C ATOM 0 H ALA A 10 -17.819 -3.348 1.191 1.00 0.00 H new ATOM 0 HA ALA A 10 -16.806 -5.881 1.583 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -18.119 -5.831 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -17.340 -4.262 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -19.077 -4.473 3.046 1.00 0.00 H new ATOM 125 N PHE A 11 -19.943 -5.896 0.611 1.00 0.00 N ATOM 126 CA PHE A 11 -21.026 -6.743 0.114 1.00 0.00 C ATOM 127 C PHE A 11 -20.530 -7.619 -1.032 1.00 0.00 C ATOM 128 O PHE A 11 -20.510 -8.845 -0.922 1.00 0.00 O ATOM 129 CB PHE A 11 -22.205 -5.886 -0.363 1.00 0.00 C ATOM 130 CG PHE A 11 -23.323 -5.752 0.663 1.00 0.00 C ATOM 131 CD1 PHE A 11 -23.090 -6.045 2.004 1.00 0.00 C ATOM 132 CD2 PHE A 11 -24.592 -5.332 0.267 1.00 0.00 C ATOM 133 CE1 PHE A 11 -24.110 -5.922 2.932 1.00 0.00 C ATOM 134 CE2 PHE A 11 -25.608 -5.212 1.202 1.00 0.00 C ATOM 135 CZ PHE A 11 -25.368 -5.507 2.531 1.00 0.00 C ATOM 0 H PHE A 11 -20.121 -4.895 0.528 1.00 0.00 H new ATOM 0 HA PHE A 11 -21.362 -7.381 0.931 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -21.839 -4.892 -0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -22.612 -6.321 -1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.110 -6.369 2.321 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -24.784 -5.100 -0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -23.924 -6.150 3.971 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -26.590 -4.887 0.891 1.00 0.00 H new ATOM 0 HZ PHE A 11 -26.162 -5.414 3.257 1.00 0.00 H new ATOM 145 N ASN A 12 -20.135 -6.986 -2.132 1.00 0.00 N ATOM 146 CA ASN A 12 -19.642 -7.712 -3.299 1.00 0.00 C ATOM 147 C ASN A 12 -18.361 -8.462 -2.956 1.00 0.00 C ATOM 148 O ASN A 12 -18.118 -9.559 -3.460 1.00 0.00 O ATOM 149 CB ASN A 12 -19.383 -6.743 -4.450 1.00 0.00 C ATOM 150 CG ASN A 12 -19.675 -7.417 -5.783 1.00 0.00 C ATOM 151 OD1 ASN A 12 -18.772 -7.638 -6.590 1.00 0.00 O ATOM 152 ND2 ASN A 12 -20.940 -7.746 -6.016 1.00 0.00 N ATOM 0 H ASN A 12 -20.146 -5.972 -2.241 1.00 0.00 H new ATOM 0 HA ASN A 12 -20.400 -8.433 -3.604 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -20.009 -5.858 -4.337 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -18.347 -6.406 -4.424 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -21.196 -8.201 -6.892 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -21.656 -7.544 -5.319 1.00 0.00 H new ATOM 159 N SER A 13 -17.545 -7.864 -2.096 1.00 0.00 N ATOM 160 CA SER A 13 -16.285 -8.478 -1.683 1.00 0.00 C ATOM 161 C SER A 13 -16.544 -9.634 -0.726 1.00 0.00 C ATOM 162 O SER A 13 -15.729 -10.551 -0.617 1.00 0.00 O ATOM 163 CB SER A 13 -15.382 -7.446 -1.017 1.00 0.00 C ATOM 164 OG SER A 13 -14.910 -6.508 -1.973 1.00 0.00 O ATOM 0 H SER A 13 -17.731 -6.956 -1.671 1.00 0.00 H new ATOM 0 HA SER A 13 -15.785 -8.862 -2.572 1.00 0.00 H new ATOM 0 HB2 SER A 13 -15.930 -6.928 -0.230 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.538 -7.945 -0.541 1.00 0.00 H new ATOM 0 HG SER A 13 -15.588 -5.814 -2.113 1.00 0.00 H new ATOM 170 N LEU A 14 -17.682 -9.596 -0.038 1.00 0.00 N ATOM 171 CA LEU A 14 -18.036 -10.656 0.902 1.00 0.00 C ATOM 172 C LEU A 14 -17.947 -12.014 0.217 1.00 0.00 C ATOM 173 O LEU A 14 -17.740 -13.038 0.868 1.00 0.00 O ATOM 174 CB LEU A 14 -19.445 -10.434 1.451 1.00 0.00 C ATOM 175 CG LEU A 14 -19.841 -11.544 2.422 1.00 0.00 C ATOM 176 CD1 LEU A 14 -18.995 -11.488 3.697 1.00 0.00 C ATOM 177 CD2 LEU A 14 -21.332 -11.478 2.767 1.00 0.00 C ATOM 0 H LEU A 14 -18.371 -8.848 -0.113 1.00 0.00 H new ATOM 0 HA LEU A 14 -17.332 -10.633 1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -19.493 -9.470 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -20.157 -10.397 0.627 1.00 0.00 H new ATOM 0 HG LEU A 14 -19.651 -12.495 1.924 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -19.298 -12.290 4.370 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -17.942 -11.608 3.441 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -19.141 -10.526 4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -21.581 -12.282 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -21.556 -10.517 3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -21.921 -11.588 1.857 1.00 0.00 H new ATOM 189 N GLN A 15 -18.092 -12.009 -1.103 1.00 0.00 N ATOM 190 CA GLN A 15 -18.018 -13.235 -1.892 1.00 0.00 C ATOM 191 C GLN A 15 -16.562 -13.581 -2.203 1.00 0.00 C ATOM 192 O GLN A 15 -16.242 -14.727 -2.521 1.00 0.00 O ATOM 193 CB GLN A 15 -18.800 -13.062 -3.192 1.00 0.00 C ATOM 194 CG GLN A 15 -19.386 -14.384 -3.670 1.00 0.00 C ATOM 195 CD GLN A 15 -19.770 -14.288 -5.141 1.00 0.00 C ATOM 196 OE1 GLN A 15 -19.394 -15.138 -5.948 1.00 0.00 O ATOM 197 NE2 GLN A 15 -20.521 -13.249 -5.490 1.00 0.00 N ATOM 0 H GLN A 15 -18.262 -11.166 -1.652 1.00 0.00 H new ATOM 0 HA GLN A 15 -18.455 -14.050 -1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -19.603 -12.340 -3.042 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -18.144 -12.654 -3.961 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -18.660 -15.185 -3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -20.262 -14.639 -3.074 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -20.809 -12.569 -4.787 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -20.809 -13.131 -6.461 1.00 0.00 H new ATOM 206 N ALA A 16 -15.683 -12.583 -2.116 1.00 0.00 N ATOM 207 CA ALA A 16 -14.265 -12.771 -2.391 1.00 0.00 C ATOM 208 C ALA A 16 -13.509 -13.105 -1.112 1.00 0.00 C ATOM 209 O ALA A 16 -12.625 -13.963 -1.105 1.00 0.00 O ATOM 210 CB ALA A 16 -13.692 -11.499 -3.010 1.00 0.00 C ATOM 0 H ALA A 16 -15.934 -11.630 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.151 -13.602 -3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.631 -11.640 -3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.216 -11.279 -3.940 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.820 -10.668 -2.317 1.00 0.00 H new ATOM 216 N SER A 17 -13.859 -12.416 -0.034 1.00 0.00 N ATOM 217 CA SER A 17 -13.215 -12.627 1.259 1.00 0.00 C ATOM 218 C SER A 17 -13.321 -14.088 1.676 1.00 0.00 C ATOM 219 O SER A 17 -12.481 -14.592 2.421 1.00 0.00 O ATOM 220 CB SER A 17 -13.865 -11.740 2.316 1.00 0.00 C ATOM 221 OG SER A 17 -12.971 -10.709 2.712 1.00 0.00 O ATOM 0 H SER A 17 -14.588 -11.703 -0.028 1.00 0.00 H new ATOM 0 HA SER A 17 -12.161 -12.365 1.168 1.00 0.00 H new ATOM 0 HB2 SER A 17 -14.782 -11.303 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 17 -14.145 -12.340 3.182 1.00 0.00 H new ATOM 0 HG SER A 17 -13.401 -10.146 3.389 1.00 0.00 H new ATOM 227 N ALA A 18 -14.359 -14.762 1.195 1.00 0.00 N ATOM 228 CA ALA A 18 -14.578 -16.167 1.522 1.00 0.00 C ATOM 229 C ALA A 18 -13.516 -17.041 0.865 1.00 0.00 C ATOM 230 O ALA A 18 -13.128 -18.075 1.407 1.00 0.00 O ATOM 231 CB ALA A 18 -15.967 -16.598 1.060 1.00 0.00 C ATOM 0 H ALA A 18 -15.063 -14.359 0.577 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.506 -16.288 2.603 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -16.123 -17.648 1.307 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.722 -15.991 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -16.050 -16.463 -0.018 1.00 0.00 H new ATOM 237 N THR A 19 -13.049 -16.621 -0.306 1.00 0.00 N ATOM 238 CA THR A 19 -12.032 -17.370 -1.037 1.00 0.00 C ATOM 239 C THR A 19 -10.810 -17.614 -0.157 1.00 0.00 C ATOM 240 O THR A 19 -10.207 -18.687 -0.200 1.00 0.00 O ATOM 241 CB THR A 19 -11.621 -16.609 -2.292 1.00 0.00 C ATOM 242 OG1 THR A 19 -12.738 -15.915 -2.828 1.00 0.00 O ATOM 243 CG2 THR A 19 -11.046 -17.560 -3.337 1.00 0.00 C ATOM 0 H THR A 19 -13.358 -15.767 -0.769 1.00 0.00 H new ATOM 0 HA THR A 19 -12.454 -18.333 -1.324 1.00 0.00 H new ATOM 0 HB THR A 19 -10.849 -15.889 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 19 -12.745 -14.995 -2.489 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.759 -16.995 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.170 -18.063 -2.928 1.00 0.00 H new ATOM 0 HG23 THR A 19 -11.798 -18.302 -3.606 1.00 0.00 H new ATOM 251 N GLU A 20 -10.445 -16.609 0.632 1.00 0.00 N ATOM 252 CA GLU A 20 -9.295 -16.692 1.515 1.00 0.00 C ATOM 253 C GLU A 20 -9.491 -17.755 2.599 1.00 0.00 C ATOM 254 O GLU A 20 -8.543 -18.104 3.302 1.00 0.00 O ATOM 255 CB GLU A 20 -9.075 -15.328 2.163 1.00 0.00 C ATOM 256 CG GLU A 20 -8.156 -14.430 1.330 1.00 0.00 C ATOM 257 CD GLU A 20 -8.580 -14.430 -0.135 1.00 0.00 C ATOM 258 OE1 GLU A 20 -8.339 -15.443 -0.825 1.00 0.00 O ATOM 259 OE2 GLU A 20 -9.151 -13.416 -0.590 1.00 0.00 O ATOM 0 H GLU A 20 -10.939 -15.718 0.675 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.424 -16.980 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.037 -14.833 2.299 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.644 -15.465 3.155 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.183 -13.413 1.721 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.126 -14.777 1.415 1.00 0.00 H new ATOM 266 N TYR A 21 -10.715 -18.262 2.744 1.00 0.00 N ATOM 267 CA TYR A 21 -10.999 -19.273 3.760 1.00 0.00 C ATOM 268 C TYR A 21 -10.802 -20.678 3.204 1.00 0.00 C ATOM 269 O TYR A 21 -10.414 -21.592 3.933 1.00 0.00 O ATOM 270 CB TYR A 21 -12.426 -19.112 4.278 1.00 0.00 C ATOM 271 CG TYR A 21 -12.491 -18.302 5.549 1.00 0.00 C ATOM 272 CD1 TYR A 21 -12.247 -16.940 5.515 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.789 -18.918 6.754 1.00 0.00 C ATOM 274 CE1 TYR A 21 -12.301 -16.195 6.682 1.00 0.00 C ATOM 275 CE2 TYR A 21 -12.842 -18.171 7.920 1.00 0.00 C ATOM 276 CZ TYR A 21 -12.598 -16.814 7.878 1.00 0.00 C ATOM 277 OH TYR A 21 -12.648 -16.074 9.036 1.00 0.00 O ATOM 0 H TYR A 21 -11.518 -17.992 2.176 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.300 -19.130 4.584 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -13.035 -18.631 3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -12.858 -20.097 4.456 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -12.014 -16.457 4.577 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.980 -19.981 6.784 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.111 -15.132 6.655 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -13.074 -18.650 8.860 1.00 0.00 H new ATOM 0 HH TYR A 21 -12.871 -16.660 9.789 1.00 0.00 H new ATOM 287 N ILE A 22 -11.069 -20.852 1.915 1.00 0.00 N ATOM 288 CA ILE A 22 -10.919 -22.143 1.272 1.00 0.00 C ATOM 289 C ILE A 22 -9.436 -22.489 1.151 1.00 0.00 C ATOM 290 O ILE A 22 -9.051 -23.655 1.236 1.00 0.00 O ATOM 291 CB ILE A 22 -11.586 -22.084 -0.112 1.00 0.00 C ATOM 292 CG1 ILE A 22 -13.117 -22.016 0.010 1.00 0.00 C ATOM 293 CG2 ILE A 22 -11.181 -23.263 -0.985 1.00 0.00 C ATOM 294 CD1 ILE A 22 -13.778 -21.920 -1.374 1.00 0.00 C ATOM 0 H ILE A 22 -11.392 -20.109 1.296 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.399 -22.921 1.866 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.235 -21.172 -0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -13.483 -22.901 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -13.399 -21.152 0.612 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -11.674 -23.184 -1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.100 -23.257 -1.126 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.479 -24.193 -0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -14.861 -21.873 -1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.429 -21.021 -1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -13.514 -22.797 -1.965 1.00 0.00 H new ATOM 306 N GLY A 23 -8.609 -21.467 0.953 1.00 0.00 N ATOM 307 CA GLY A 23 -7.169 -21.661 0.823 1.00 0.00 C ATOM 308 C GLY A 23 -6.490 -21.586 2.184 1.00 0.00 C ATOM 309 O GLY A 23 -5.503 -20.871 2.357 1.00 0.00 O ATOM 0 H GLY A 23 -8.912 -20.496 0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.968 -22.629 0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.753 -20.901 0.161 1.00 0.00 H new ATOM 313 N TYR A 24 -7.027 -22.327 3.148 1.00 0.00 N ATOM 314 CA TYR A 24 -6.474 -22.344 4.499 1.00 0.00 C ATOM 315 C TYR A 24 -5.883 -23.712 4.811 1.00 0.00 C ATOM 316 O TYR A 24 -5.907 -24.161 5.956 1.00 0.00 O ATOM 317 CB TYR A 24 -7.563 -22.006 5.511 1.00 0.00 C ATOM 318 CG TYR A 24 -7.372 -20.651 6.144 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.056 -19.557 5.355 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.510 -20.496 7.513 1.00 0.00 C ATOM 321 CE1 TYR A 24 -6.880 -18.313 5.935 1.00 0.00 C ATOM 322 CE2 TYR A 24 -7.333 -19.251 8.090 1.00 0.00 C ATOM 323 CZ TYR A 24 -7.019 -18.165 7.299 1.00 0.00 C ATOM 324 OH TYR A 24 -6.843 -16.928 7.875 1.00 0.00 O ATOM 0 H TYR A 24 -7.844 -22.924 3.020 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.683 -21.597 4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.534 -22.038 5.017 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.577 -22.768 6.291 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.947 -19.675 4.287 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.756 -21.347 8.131 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.634 -17.460 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.440 -19.129 9.158 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.977 -16.996 8.843 1.00 0.00 H new ATOM 334 N ALA A 25 -5.351 -24.371 3.788 1.00 0.00 N ATOM 335 CA ALA A 25 -4.751 -25.690 3.959 1.00 0.00 C ATOM 336 C ALA A 25 -3.308 -25.556 4.427 1.00 0.00 C ATOM 337 O ALA A 25 -2.928 -26.109 5.459 1.00 0.00 O ATOM 338 CB ALA A 25 -4.804 -26.462 2.639 1.00 0.00 C ATOM 0 H ALA A 25 -5.323 -24.015 2.833 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.315 -26.238 4.714 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.354 -27.446 2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.842 -26.577 2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.254 -25.914 1.874 1.00 0.00 H new ATOM 344 N TRP A 26 -2.509 -24.813 3.668 1.00 0.00 N ATOM 345 CA TRP A 26 -1.117 -24.598 3.997 1.00 0.00 C ATOM 346 C TRP A 26 -0.993 -23.919 5.355 1.00 0.00 C ATOM 347 O TRP A 26 -0.047 -24.171 6.102 1.00 0.00 O ATOM 348 CB TRP A 26 -0.490 -23.733 2.917 1.00 0.00 C ATOM 349 CG TRP A 26 -0.434 -24.420 1.585 1.00 0.00 C ATOM 350 CD1 TRP A 26 -1.079 -24.039 0.440 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.312 -25.611 1.254 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.769 -24.924 -0.554 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.071 -25.891 -0.098 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.155 -26.464 1.968 1.00 0.00 C ATOM 355 CZ2 TRP A 26 0.643 -26.979 -0.736 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.731 -27.557 1.335 1.00 0.00 C ATOM 357 CH2 TRP A 26 1.477 -27.812 -0.007 1.00 0.00 C ATOM 0 H TRP A 26 -2.813 -24.348 2.813 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.599 -25.556 4.049 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.060 -22.809 2.821 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.519 -23.455 3.220 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.726 -23.180 0.339 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.121 -24.867 -1.510 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.359 -26.274 3.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.443 -27.174 -1.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.382 -28.215 1.891 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.933 -28.666 -0.486 1.00 0.00 H new ATOM 368 N ALA A 27 -1.957 -23.060 5.670 1.00 0.00 N ATOM 369 CA ALA A 27 -1.964 -22.346 6.942 1.00 0.00 C ATOM 370 C ALA A 27 -2.347 -23.295 8.069 1.00 0.00 C ATOM 371 O ALA A 27 -1.795 -23.224 9.166 1.00 0.00 O ATOM 372 CB ALA A 27 -2.947 -21.182 6.882 1.00 0.00 C ATOM 0 H ALA A 27 -2.745 -22.841 5.061 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.965 -21.954 7.134 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.945 -20.655 7.836 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.651 -20.496 6.088 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.948 -21.562 6.679 1.00 0.00 H new ATOM 378 N MET A 28 -3.287 -24.194 7.789 1.00 0.00 N ATOM 379 CA MET A 28 -3.727 -25.161 8.774 1.00 0.00 C ATOM 380 C MET A 28 -2.548 -26.040 9.156 1.00 0.00 C ATOM 381 O MET A 28 -2.387 -26.428 10.314 1.00 0.00 O ATOM 382 CB MET A 28 -4.858 -26.008 8.184 1.00 0.00 C ATOM 383 CG MET A 28 -5.533 -26.921 9.213 1.00 0.00 C ATOM 384 SD MET A 28 -5.773 -26.153 10.829 1.00 0.00 S ATOM 385 CE MET A 28 -7.566 -26.190 10.961 1.00 0.00 C ATOM 0 H MET A 28 -3.755 -24.268 6.886 1.00 0.00 H new ATOM 0 HA MET A 28 -4.100 -24.654 9.664 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.607 -25.347 7.748 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.460 -26.618 7.373 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.501 -27.236 8.824 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.931 -27.821 9.336 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.870 -25.748 11.910 1.00 0.00 H new ATOM 0 HE2 MET A 28 -8.003 -25.622 10.140 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.913 -27.222 10.914 1.00 0.00 H new ATOM 395 N VAL A 29 -1.709 -26.329 8.164 1.00 0.00 N ATOM 396 CA VAL A 29 -0.518 -27.139 8.368 1.00 0.00 C ATOM 397 C VAL A 29 0.443 -26.389 9.277 1.00 0.00 C ATOM 398 O VAL A 29 1.057 -26.972 10.171 1.00 0.00 O ATOM 399 CB VAL A 29 0.141 -27.432 7.021 1.00 0.00 C ATOM 400 CG1 VAL A 29 1.461 -28.173 7.211 1.00 0.00 C ATOM 401 CG2 VAL A 29 -0.800 -28.239 6.132 1.00 0.00 C ATOM 0 H VAL A 29 -1.837 -26.009 7.204 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.788 -28.086 8.836 1.00 0.00 H new ATOM 0 HB VAL A 29 0.352 -26.481 6.532 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.911 -28.370 6.238 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.139 -27.562 7.807 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.278 -29.117 7.724 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.315 -28.439 5.176 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.042 -29.183 6.621 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.716 -27.673 5.963 1.00 0.00 H new ATOM 411 N VAL A 30 0.549 -25.082 9.053 1.00 0.00 N ATOM 412 CA VAL A 30 1.411 -24.231 9.861 1.00 0.00 C ATOM 413 C VAL A 30 0.865 -24.174 11.279 1.00 0.00 C ATOM 414 O VAL A 30 1.614 -24.274 12.252 1.00 0.00 O ATOM 415 CB VAL A 30 1.473 -22.833 9.250 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.235 -21.869 10.156 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.116 -22.884 7.867 1.00 0.00 C ATOM 0 H VAL A 30 0.046 -24.590 8.315 1.00 0.00 H new ATOM 0 HA VAL A 30 2.421 -24.640 9.886 1.00 0.00 H new ATOM 0 HB VAL A 30 0.452 -22.465 9.149 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.263 -20.882 9.695 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.734 -21.805 11.122 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.253 -22.232 10.299 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.152 -21.879 7.445 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.128 -23.279 7.951 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.527 -23.530 7.216 1.00 0.00 H new ATOM 427 N VAL A 31 -0.453 -24.040 11.386 1.00 0.00 N ATOM 428 CA VAL A 31 -1.120 -24.000 12.679 1.00 0.00 C ATOM 429 C VAL A 31 -0.745 -25.256 13.464 1.00 0.00 C ATOM 430 O VAL A 31 -0.228 -25.181 14.578 1.00 0.00 O ATOM 431 CB VAL A 31 -2.643 -23.881 12.456 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.441 -24.954 13.202 1.00 0.00 C ATOM 433 CG2 VAL A 31 -3.124 -22.493 12.868 1.00 0.00 C ATOM 0 H VAL A 31 -1.082 -23.957 10.587 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.803 -23.134 13.261 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.820 -24.037 11.392 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.505 -24.818 13.006 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.132 -25.941 12.859 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.255 -24.867 14.273 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.199 -22.418 12.707 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.902 -22.329 13.923 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.614 -21.739 12.269 1.00 0.00 H new ATOM 443 N ILE A 32 -1.007 -26.407 12.855 1.00 0.00 N ATOM 444 CA ILE A 32 -0.700 -27.695 13.459 1.00 0.00 C ATOM 445 C ILE A 32 0.741 -27.693 13.972 1.00 0.00 C ATOM 446 O ILE A 32 1.013 -28.126 15.093 1.00 0.00 O ATOM 447 CB ILE A 32 -0.913 -28.794 12.414 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.403 -29.046 12.203 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.214 -30.099 12.802 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.635 -30.066 11.092 1.00 0.00 C ATOM 0 H ILE A 32 -1.437 -26.472 11.932 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.359 -27.883 14.307 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.468 -28.443 11.483 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.849 -29.406 13.130 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.901 -28.110 11.952 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.392 -30.850 12.032 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.858 -29.924 12.897 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.609 -30.454 13.754 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.705 -30.226 10.963 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.209 -29.693 10.161 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.156 -31.009 11.358 1.00 0.00 H new ATOM 462 N VAL A 33 1.657 -27.204 13.141 1.00 0.00 N ATOM 463 CA VAL A 33 3.060 -27.142 13.496 1.00 0.00 C ATOM 464 C VAL A 33 3.265 -26.238 14.707 1.00 0.00 C ATOM 465 O VAL A 33 3.884 -26.637 15.693 1.00 0.00 O ATOM 466 CB VAL A 33 3.861 -26.620 12.309 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.336 -26.510 12.665 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.669 -27.528 11.096 1.00 0.00 C ATOM 0 H VAL A 33 1.444 -26.844 12.211 1.00 0.00 H new ATOM 0 HA VAL A 33 3.406 -28.143 13.754 1.00 0.00 H new ATOM 0 HB VAL A 33 3.495 -25.625 12.057 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.891 -26.136 11.805 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.458 -25.823 13.502 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.717 -27.492 12.943 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.247 -27.141 10.257 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.009 -28.535 11.338 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.613 -27.556 10.826 1.00 0.00 H new ATOM 478 N GLY A 34 2.741 -25.019 14.625 1.00 0.00 N ATOM 479 CA GLY A 34 2.865 -24.053 15.712 1.00 0.00 C ATOM 480 C GLY A 34 2.288 -24.616 17.004 1.00 0.00 C ATOM 481 O GLY A 34 2.934 -24.582 18.051 1.00 0.00 O ATOM 0 H GLY A 34 2.225 -24.676 13.815 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.914 -23.796 15.858 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.345 -23.132 15.447 1.00 0.00 H new ATOM 485 N ALA A 35 1.066 -25.132 16.925 1.00 0.00 N ATOM 486 CA ALA A 35 0.397 -25.702 18.089 1.00 0.00 C ATOM 487 C ALA A 35 1.259 -26.788 18.720 1.00 0.00 C ATOM 488 O ALA A 35 1.248 -26.975 19.937 1.00 0.00 O ATOM 489 CB ALA A 35 -0.954 -26.283 17.682 1.00 0.00 C ATOM 0 H ALA A 35 0.518 -25.167 16.066 1.00 0.00 H new ATOM 0 HA ALA A 35 0.240 -24.910 18.822 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.447 -26.706 18.557 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.577 -25.494 17.261 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.804 -27.064 16.937 1.00 0.00 H new ATOM 495 N THR A 36 2.004 -27.505 17.884 1.00 0.00 N ATOM 496 CA THR A 36 2.872 -28.579 18.358 1.00 0.00 C ATOM 497 C THR A 36 4.170 -28.010 18.918 1.00 0.00 C ATOM 498 O THR A 36 4.604 -28.386 20.007 1.00 0.00 O ATOM 499 CB THR A 36 3.179 -29.541 17.213 1.00 0.00 C ATOM 500 OG1 THR A 36 1.974 -30.093 16.706 1.00 0.00 O ATOM 501 CG2 THR A 36 4.110 -30.656 17.679 1.00 0.00 C ATOM 0 H THR A 36 2.024 -27.362 16.874 1.00 0.00 H new ATOM 0 HA THR A 36 2.357 -29.118 19.153 1.00 0.00 H new ATOM 0 HB THR A 36 3.679 -28.985 16.420 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.514 -29.425 16.157 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.315 -31.330 16.847 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.045 -30.224 18.036 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.636 -31.212 18.488 1.00 0.00 H new