USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -165:sc= 0 (180deg=-0.103) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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 THR OG1 : rot 80:sc= -0.0422 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0629 USER MOD Single : A 18 SER OG : rot -57:sc= 0.302 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= -4.34 (180deg=-4.5) USER MOD Single : A 25 ASN :FLIP amide:sc= -3.47! C(o=-5.5!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.310 2.738 4.379 1.00 0.00 N ATOM 2 CA CYS A 1 2.357 3.511 3.599 1.00 0.00 C ATOM 3 C CYS A 1 1.177 3.870 4.505 1.00 0.00 C ATOM 4 O CYS A 1 0.749 5.023 4.543 1.00 0.00 O ATOM 5 CB CYS A 1 1.907 2.757 2.346 1.00 0.00 C ATOM 6 SG CYS A 1 3.268 2.167 1.276 1.00 0.00 S ATOM 0 H3 CYS A 1 4.220 2.699 3.876 1.00 0.00 H new ATOM 0 HA CYS A 1 2.831 4.425 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.306 1.900 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.259 3.409 1.760 1.00 0.00 H new ATOM 11 N GLY A 2 0.684 2.862 5.209 1.00 0.00 N ATOM 12 CA GLY A 2 -0.439 3.058 6.111 1.00 0.00 C ATOM 13 C GLY A 2 -1.766 2.781 5.401 1.00 0.00 C ATOM 14 O GLY A 2 -2.665 2.169 5.975 1.00 0.00 O ATOM 0 H GLY A 2 1.041 1.907 5.173 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.338 2.397 6.972 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.432 4.080 6.490 1.00 0.00 H new ATOM 18 N GLU A 3 -1.847 3.247 4.163 1.00 0.00 N ATOM 19 CA GLU A 3 -3.049 3.058 3.370 1.00 0.00 C ATOM 20 C GLU A 3 -3.206 1.584 2.987 1.00 0.00 C ATOM 21 O GLU A 3 -2.256 0.809 3.084 1.00 0.00 O ATOM 22 CB GLU A 3 -3.030 3.948 2.126 1.00 0.00 C ATOM 23 CG GLU A 3 -1.828 3.623 1.237 1.00 0.00 C ATOM 24 CD GLU A 3 -1.861 4.446 -0.052 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.513 5.512 -0.028 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.234 3.990 -1.033 1.00 0.00 O ATOM 0 H GLU A 3 -1.099 3.755 3.690 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.909 3.350 3.973 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.952 3.810 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.993 4.996 2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.905 3.827 1.779 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.827 2.560 0.994 1.00 0.00 H new ATOM 33 N THR A 4 -4.414 1.242 2.562 1.00 0.00 N ATOM 34 CA THR A 4 -4.707 -0.124 2.165 1.00 0.00 C ATOM 35 C THR A 4 -5.389 -0.147 0.796 1.00 0.00 C ATOM 36 O THR A 4 -6.084 0.800 0.428 1.00 0.00 O ATOM 37 CB THR A 4 -5.546 -0.767 3.271 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.428 0.270 3.687 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.723 -1.081 4.523 1.00 0.00 C ATOM 0 H THR A 4 -5.200 1.887 2.484 1.00 0.00 H new ATOM 0 HA THR A 4 -3.793 -0.707 2.048 1.00 0.00 H new ATOM 0 HB THR A 4 -5.999 -1.684 2.895 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.010 -0.063 4.402 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.366 -1.536 5.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.920 -1.772 4.267 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.296 -0.159 4.919 1.00 0.00 H new ATOM 47 N CYS A 5 -5.166 -1.237 0.077 1.00 0.00 N ATOM 48 CA CYS A 5 -5.750 -1.396 -1.245 1.00 0.00 C ATOM 49 C CYS A 5 -6.731 -2.568 -1.198 1.00 0.00 C ATOM 50 O CYS A 5 -6.722 -3.424 -2.081 1.00 0.00 O ATOM 51 CB CYS A 5 -4.677 -1.591 -2.318 1.00 0.00 C ATOM 52 SG CYS A 5 -3.845 -3.220 -2.282 1.00 0.00 S ATOM 0 H CYS A 5 -4.589 -2.020 0.385 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.285 -0.487 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.134 -1.453 -3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.924 -0.811 -2.205 1.00 0.00 H new ATOM 57 N THR A 6 -7.555 -2.569 -0.160 1.00 0.00 N ATOM 58 CA THR A 6 -8.541 -3.622 0.012 1.00 0.00 C ATOM 59 C THR A 6 -9.277 -3.884 -1.303 1.00 0.00 C ATOM 60 O THR A 6 -9.790 -4.979 -1.524 1.00 0.00 O ATOM 61 CB THR A 6 -9.470 -3.216 1.158 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.859 -3.779 2.316 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.832 -3.910 1.081 1.00 0.00 C ATOM 0 H THR A 6 -7.560 -1.857 0.570 1.00 0.00 H new ATOM 0 HA THR A 6 -8.068 -4.568 0.277 1.00 0.00 H new ATOM 0 HB THR A 6 -9.612 -2.135 1.145 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.396 -3.562 3.107 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.453 -3.587 1.917 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.322 -3.648 0.143 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.693 -4.990 1.128 1.00 0.00 H new ATOM 71 N LEU A 7 -9.304 -2.860 -2.143 1.00 0.00 N ATOM 72 CA LEU A 7 -9.968 -2.966 -3.432 1.00 0.00 C ATOM 73 C LEU A 7 -8.953 -3.398 -4.490 1.00 0.00 C ATOM 74 O LEU A 7 -9.308 -4.062 -5.463 1.00 0.00 O ATOM 75 CB LEU A 7 -10.692 -1.661 -3.770 1.00 0.00 C ATOM 76 CG LEU A 7 -11.223 -0.859 -2.579 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.928 0.415 -3.047 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.125 -1.723 -1.695 1.00 0.00 C ATOM 0 H LEU A 7 -8.877 -1.953 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.741 -3.734 -3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.009 -1.026 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.529 -1.893 -4.428 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.374 -0.551 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.296 0.966 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.225 1.037 -3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.766 0.151 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.489 -1.129 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.972 -2.082 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.558 -2.574 -1.318 1.00 0.00 H new ATOM 90 N GLY A 8 -7.747 -2.982 -4.292 1.00 0.00 N ATOM 91 CA GLY A 8 -6.653 -3.340 -5.178 1.00 0.00 C ATOM 92 C GLY A 8 -5.923 -2.092 -5.680 1.00 0.00 C ATOM 93 O GLY A 8 -5.016 -2.188 -6.504 1.00 0.00 O ATOM 0 H GLY A 8 -7.475 -2.382 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.952 -3.989 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.038 -3.907 -6.026 1.00 0.00 H new ATOM 97 N THR A 9 -6.347 -0.949 -5.159 1.00 0.00 N ATOM 98 CA THR A 9 -5.745 0.317 -5.543 1.00 0.00 C ATOM 99 C THR A 9 -5.125 1.004 -4.325 1.00 0.00 C ATOM 100 O THR A 9 -5.573 0.799 -3.197 1.00 0.00 O ATOM 101 CB THR A 9 -6.817 1.160 -6.235 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.348 0.294 -7.236 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.225 2.326 -7.029 1.00 0.00 C ATOM 0 H THR A 9 -7.100 -0.873 -4.475 1.00 0.00 H new ATOM 0 HA THR A 9 -4.925 0.168 -6.245 1.00 0.00 H new ATOM 0 HB THR A 9 -7.512 1.545 -5.489 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.052 0.761 -7.732 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.029 2.891 -7.500 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.668 2.979 -6.357 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.555 1.940 -7.797 1.00 0.00 H new ATOM 111 N CYS A 10 -4.103 1.803 -4.593 1.00 0.00 N ATOM 112 CA CYS A 10 -3.417 2.522 -3.533 1.00 0.00 C ATOM 113 C CYS A 10 -3.743 4.010 -3.671 1.00 0.00 C ATOM 114 O CYS A 10 -3.928 4.508 -4.780 1.00 0.00 O ATOM 115 CB CYS A 10 -1.908 2.263 -3.559 1.00 0.00 C ATOM 116 SG CYS A 10 -1.396 0.642 -2.883 1.00 0.00 S ATOM 0 H CYS A 10 -3.733 1.968 -5.529 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.765 2.164 -2.564 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.558 2.338 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.409 3.050 -2.994 1.00 0.00 H new ATOM 121 N TYR A 11 -3.805 4.678 -2.528 1.00 0.00 N ATOM 122 CA TYR A 11 -4.106 6.100 -2.509 1.00 0.00 C ATOM 123 C TYR A 11 -2.842 6.925 -2.261 1.00 0.00 C ATOM 124 O TYR A 11 -2.921 8.079 -1.844 1.00 0.00 O ATOM 125 CB TYR A 11 -5.073 6.309 -1.342 1.00 0.00 C ATOM 126 CG TYR A 11 -6.415 5.593 -1.510 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.953 5.422 -2.769 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.088 5.120 -0.403 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.216 4.749 -2.928 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.351 4.446 -0.561 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.852 4.293 -1.816 1.00 0.00 C ATOM 132 OH TYR A 11 -10.045 3.658 -1.965 1.00 0.00 O ATOM 0 H TYR A 11 -3.652 4.262 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.526 6.416 -3.464 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.599 5.961 -0.424 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.255 7.377 -1.221 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.426 5.793 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.668 5.255 0.583 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.648 4.610 -3.908 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.888 4.071 0.298 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.383 3.386 -1.086 1.00 0.00 H new ATOM 142 N THR A 12 -1.704 6.300 -2.528 1.00 0.00 N ATOM 143 CA THR A 12 -0.425 6.962 -2.340 1.00 0.00 C ATOM 144 C THR A 12 0.589 6.467 -3.373 1.00 0.00 C ATOM 145 O THR A 12 1.020 5.317 -3.324 1.00 0.00 O ATOM 146 CB THR A 12 0.020 6.729 -0.894 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.996 7.355 -0.115 1.00 0.00 O ATOM 148 CG2 THR A 12 1.292 7.503 -0.541 1.00 0.00 C ATOM 0 H THR A 12 -1.642 5.342 -2.873 1.00 0.00 H new ATOM 0 HA THR A 12 -0.509 8.037 -2.501 1.00 0.00 H new ATOM 0 HB THR A 12 0.187 5.664 -0.732 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.773 6.761 -0.052 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.564 7.303 0.495 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.104 7.188 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.116 8.571 -0.670 1.00 0.00 H new ATOM 156 N GLN A 13 0.941 7.362 -4.285 1.00 0.00 N ATOM 157 CA GLN A 13 1.895 7.030 -5.329 1.00 0.00 C ATOM 158 C GLN A 13 3.241 6.640 -4.715 1.00 0.00 C ATOM 159 O GLN A 13 3.601 7.124 -3.642 1.00 0.00 O ATOM 160 CB GLN A 13 2.058 8.193 -6.311 1.00 0.00 C ATOM 161 CG GLN A 13 0.894 8.241 -7.302 1.00 0.00 C ATOM 162 CD GLN A 13 0.158 9.581 -7.218 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.614 10.601 -7.706 1.00 0.00 O ATOM 164 NE2 GLN A 13 -1.003 9.520 -6.572 1.00 0.00 N ATOM 0 H GLN A 13 0.583 8.316 -4.322 1.00 0.00 H new ATOM 0 HA GLN A 13 1.511 6.176 -5.886 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.111 9.133 -5.761 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.998 8.087 -6.853 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.267 8.090 -8.315 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.200 7.427 -7.093 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.327 8.632 -6.187 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.570 10.361 -6.461 1.00 0.00 H new ATOM 173 N GLY A 14 3.946 5.767 -5.419 1.00 0.00 N ATOM 174 CA GLY A 14 5.244 5.306 -4.956 1.00 0.00 C ATOM 175 C GLY A 14 5.105 4.037 -4.112 1.00 0.00 C ATOM 176 O GLY A 14 6.088 3.338 -3.869 1.00 0.00 O ATOM 0 H GLY A 14 3.643 5.367 -6.307 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.891 5.109 -5.811 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.723 6.088 -4.367 1.00 0.00 H new ATOM 180 N CYS A 15 3.877 3.777 -3.689 1.00 0.00 N ATOM 181 CA CYS A 15 3.597 2.604 -2.878 1.00 0.00 C ATOM 182 C CYS A 15 2.966 1.538 -3.777 1.00 0.00 C ATOM 183 O CYS A 15 2.314 1.863 -4.768 1.00 0.00 O ATOM 184 CB CYS A 15 2.703 2.943 -1.682 1.00 0.00 C ATOM 185 SG CYS A 15 3.603 3.477 -0.181 1.00 0.00 S ATOM 0 H CYS A 15 3.064 4.359 -3.893 1.00 0.00 H new ATOM 0 HA CYS A 15 4.526 2.220 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.012 3.733 -1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.101 2.068 -1.436 1.00 0.00 H new ATOM 190 N THR A 16 3.182 0.288 -3.397 1.00 0.00 N ATOM 191 CA THR A 16 2.644 -0.828 -4.157 1.00 0.00 C ATOM 192 C THR A 16 1.447 -1.442 -3.427 1.00 0.00 C ATOM 193 O THR A 16 1.432 -1.510 -2.200 1.00 0.00 O ATOM 194 CB THR A 16 3.779 -1.823 -4.405 1.00 0.00 C ATOM 195 OG1 THR A 16 4.610 -1.695 -3.254 1.00 0.00 O ATOM 196 CG2 THR A 16 4.683 -1.404 -5.566 1.00 0.00 C ATOM 0 H THR A 16 3.722 0.023 -2.573 1.00 0.00 H new ATOM 0 HA THR A 16 2.263 -0.500 -5.124 1.00 0.00 H new ATOM 0 HB THR A 16 3.360 -2.808 -4.610 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.372 -2.307 -3.331 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.471 -2.145 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.093 -1.334 -6.480 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.130 -0.434 -5.348 1.00 0.00 H new ATOM 204 N CYS A 17 0.472 -1.871 -4.215 1.00 0.00 N ATOM 205 CA CYS A 17 -0.727 -2.476 -3.659 1.00 0.00 C ATOM 206 C CYS A 17 -0.407 -3.928 -3.295 1.00 0.00 C ATOM 207 O CYS A 17 -0.634 -4.835 -4.095 1.00 0.00 O ATOM 208 CB CYS A 17 -1.910 -2.377 -4.623 1.00 0.00 C ATOM 209 SG CYS A 17 -3.324 -3.465 -4.220 1.00 0.00 S ATOM 0 H CYS A 17 0.488 -1.812 -5.233 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.028 -1.935 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.259 -1.344 -4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.562 -2.615 -5.628 1.00 0.00 H new ATOM 214 N SER A 18 0.112 -4.101 -2.089 1.00 0.00 N ATOM 215 CA SER A 18 0.348 -5.434 -1.561 1.00 0.00 C ATOM 216 C SER A 18 -0.836 -5.871 -0.696 1.00 0.00 C ATOM 217 O SER A 18 -0.705 -6.006 0.520 1.00 0.00 O ATOM 218 CB SER A 18 1.644 -5.484 -0.750 1.00 0.00 C ATOM 219 OG SER A 18 1.839 -6.753 -0.132 1.00 0.00 O ATOM 0 H SER A 18 0.376 -3.341 -1.462 1.00 0.00 H new ATOM 0 HA SER A 18 0.450 -6.121 -2.401 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.489 -5.265 -1.403 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.623 -4.708 0.015 1.00 0.00 H new ATOM 0 HG SER A 18 1.071 -6.959 0.441 1.00 0.00 H new ATOM 225 N TRP A 19 -1.965 -6.081 -1.357 1.00 0.00 N ATOM 226 CA TRP A 19 -3.200 -6.378 -0.652 1.00 0.00 C ATOM 227 C TRP A 19 -2.850 -7.205 0.587 1.00 0.00 C ATOM 228 O TRP A 19 -1.928 -8.019 0.554 1.00 0.00 O ATOM 229 CB TRP A 19 -4.204 -7.075 -1.574 1.00 0.00 C ATOM 230 CG TRP A 19 -5.638 -7.078 -1.042 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.671 -6.329 -1.451 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.160 -7.904 0.020 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.816 -6.611 -0.733 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.495 -7.599 0.189 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.525 -8.878 0.811 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.309 -8.222 1.144 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.351 -9.491 1.760 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.697 -9.195 1.943 1.00 0.00 C ATOM 0 H TRP A 19 -2.050 -6.051 -2.373 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.691 -5.460 -0.330 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.189 -6.585 -2.547 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.883 -8.105 -1.731 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.615 -5.597 -2.243 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.729 -6.174 -0.857 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.482 -9.133 0.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.352 -7.966 1.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.912 -10.247 2.395 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.268 -9.714 2.699 1.00 0.00 H new ATOM 249 N PRO A 20 -3.627 -6.964 1.677 1.00 0.00 N ATOM 250 CA PRO A 20 -4.570 -5.859 1.695 1.00 0.00 C ATOM 251 C PRO A 20 -3.845 -4.524 1.872 1.00 0.00 C ATOM 252 O PRO A 20 -4.421 -3.464 1.627 1.00 0.00 O ATOM 253 CB PRO A 20 -5.523 -6.174 2.836 1.00 0.00 C ATOM 254 CG PRO A 20 -4.810 -7.195 3.706 1.00 0.00 C ATOM 255 CD PRO A 20 -3.627 -7.735 2.917 1.00 0.00 C ATOM 0 HA PRO A 20 -5.115 -5.755 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.762 -5.275 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.465 -6.572 2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.472 -6.735 4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.488 -8.004 3.979 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.693 -7.605 3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.736 -8.802 2.720 1.00 0.00 H new ATOM 263 N ILE A 21 -2.594 -4.617 2.295 1.00 0.00 N ATOM 264 CA ILE A 21 -1.849 -3.436 2.697 1.00 0.00 C ATOM 265 C ILE A 21 -1.052 -2.910 1.501 1.00 0.00 C ATOM 266 O ILE A 21 -0.751 -3.660 0.573 1.00 0.00 O ATOM 267 CB ILE A 21 -0.989 -3.737 3.925 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.801 -4.464 4.998 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.338 -2.461 4.464 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.909 -3.564 5.550 1.00 0.00 C ATOM 0 H ILE A 21 -2.076 -5.493 2.368 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.530 -2.641 3.001 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.184 -4.406 3.623 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.239 -5.369 4.577 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.143 -4.775 5.809 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.268 -2.703 5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.295 -2.022 3.693 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.113 -1.748 4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.472 -4.105 6.311 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.466 -2.671 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.579 -3.274 4.741 1.00 0.00 H new ATOM 282 N CYS A 22 -0.732 -1.627 1.562 1.00 0.00 N ATOM 283 CA CYS A 22 0.137 -1.023 0.566 1.00 0.00 C ATOM 284 C CYS A 22 1.538 -0.889 1.167 1.00 0.00 C ATOM 285 O CYS A 22 1.691 -0.417 2.293 1.00 0.00 O ATOM 286 CB CYS A 22 -0.407 0.322 0.081 1.00 0.00 C ATOM 287 SG CYS A 22 -1.826 0.207 -1.069 1.00 0.00 S ATOM 0 H CYS A 22 -1.059 -0.988 2.286 1.00 0.00 H new ATOM 0 HA CYS A 22 0.181 -1.662 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.707 0.911 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.398 0.867 -0.411 1.00 0.00 H new ATOM 292 N LYS A 23 2.523 -1.311 0.389 1.00 0.00 N ATOM 293 CA LYS A 23 3.906 -1.244 0.831 1.00 0.00 C ATOM 294 C LYS A 23 4.644 -0.177 0.021 1.00 0.00 C ATOM 295 O LYS A 23 4.095 0.376 -0.931 1.00 0.00 O ATOM 296 CB LYS A 23 4.558 -2.628 0.765 1.00 0.00 C ATOM 297 CG LYS A 23 4.364 -3.388 2.078 1.00 0.00 C ATOM 298 CD LYS A 23 2.997 -4.074 2.118 1.00 0.00 C ATOM 299 CE LYS A 23 2.673 -4.571 3.528 1.00 0.00 C ATOM 300 NZ LYS A 23 3.919 -4.853 4.277 1.00 0.00 N ATOM 0 H LYS A 23 2.392 -1.701 -0.544 1.00 0.00 H new ATOM 0 HA LYS A 23 3.958 -0.943 1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.126 -3.199 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.622 -2.523 0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.152 -4.133 2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.454 -2.699 2.918 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.227 -3.377 1.789 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.987 -4.913 1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.085 -3.822 4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.064 -5.473 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.682 -5.157 5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.449 -5.608 3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.502 -3.993 4.318 1.00 0.00 H new ATOM 313 N ARG A 24 5.880 0.079 0.427 1.00 0.00 N ATOM 314 CA ARG A 24 6.699 1.071 -0.250 1.00 0.00 C ATOM 315 C ARG A 24 8.110 0.525 -0.480 1.00 0.00 C ATOM 316 O ARG A 24 9.031 0.840 0.270 1.00 0.00 O ATOM 317 CB ARG A 24 6.787 2.362 0.565 1.00 0.00 C ATOM 318 CG ARG A 24 7.357 3.505 -0.277 1.00 0.00 C ATOM 319 CD ARG A 24 7.368 4.816 0.511 1.00 0.00 C ATOM 320 NE ARG A 24 8.183 5.827 -0.199 1.00 0.00 N ATOM 321 CZ ARG A 24 9.522 5.864 -0.177 1.00 0.00 C ATOM 322 NH1 ARG A 24 10.206 4.945 0.520 1.00 0.00 N ATOM 323 NH2 ARG A 24 10.177 6.817 -0.850 1.00 0.00 N ATOM 0 H ARG A 24 6.333 -0.383 1.215 1.00 0.00 H new ATOM 0 HA ARG A 24 6.229 1.291 -1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.797 2.634 0.930 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.417 2.201 1.440 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.371 3.258 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.762 3.626 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.349 5.182 0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.772 4.647 1.509 1.00 0.00 H new ATOM 0 HE ARG A 24 7.694 6.541 -0.739 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.707 4.218 1.033 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.225 4.973 0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.657 7.516 -1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.196 6.845 -0.833 1.00 0.00 H new ATOM 337 N ASN A 25 8.234 -0.285 -1.521 1.00 0.00 N ATOM 338 CA ASN A 25 9.516 -0.878 -1.860 1.00 0.00 C ATOM 339 C ASN A 25 9.765 -2.092 -0.962 1.00 0.00 C ATOM 340 O ASN A 25 10.909 -2.505 -0.776 1.00 0.00 O ATOM 341 CB ASN A 25 10.658 0.116 -1.639 1.00 0.00 C ATOM 342 CG ASN A 25 10.231 1.535 -2.019 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.480 2.445 -1.082 1.00 0.00 O flip ATOM 344 ND2 ASN A 25 9.711 1.788 -3.093 1.00 0.00 N flip ATOM 0 H ASN A 25 7.467 -0.545 -2.141 1.00 0.00 H new ATOM 0 HA ASN A 25 9.487 -1.166 -2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.968 0.093 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.522 -0.179 -2.234 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.548 1.042 -3.769 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.440 2.746 -3.315 1.00 0.00 H new ATOM 351 N GLY A 26 8.677 -2.627 -0.431 1.00 0.00 N ATOM 352 CA GLY A 26 8.762 -3.785 0.443 1.00 0.00 C ATOM 353 C GLY A 26 8.764 -3.364 1.913 1.00 0.00 C ATOM 354 O GLY A 26 9.427 -3.986 2.741 1.00 0.00 O ATOM 0 H GLY A 26 7.731 -2.280 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.920 -4.451 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.669 -4.347 0.221 1.00 0.00 H new ATOM 358 N LEU A 27 8.011 -2.310 2.194 1.00 0.00 N ATOM 359 CA LEU A 27 7.916 -1.799 3.551 1.00 0.00 C ATOM 360 C LEU A 27 6.520 -1.213 3.775 1.00 0.00 C ATOM 361 O LEU A 27 6.092 -0.323 3.041 1.00 0.00 O ATOM 362 CB LEU A 27 9.049 -0.810 3.830 1.00 0.00 C ATOM 363 CG LEU A 27 10.464 -1.308 3.526 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.459 -0.147 3.498 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.885 -2.400 4.512 1.00 0.00 C ATOM 0 H LEU A 27 7.461 -1.796 1.505 1.00 0.00 H new ATOM 0 HA LEU A 27 8.042 -2.607 4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.869 0.092 3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.004 -0.523 4.881 1.00 0.00 H new ATOM 0 HG LEU A 27 10.463 -1.755 2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.457 -0.528 3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.166 0.565 2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.465 0.351 4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.894 -2.736 4.274 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.865 -2.002 5.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.196 -3.241 4.439 1.00 0.00 H new ATOM 377 N PRO A 28 5.832 -1.750 4.817 1.00 0.00 N ATOM 378 CA PRO A 28 4.493 -1.290 5.146 1.00 0.00 C ATOM 379 C PRO A 28 4.536 0.075 5.834 1.00 0.00 C ATOM 380 O PRO A 28 4.003 0.239 6.929 1.00 0.00 O ATOM 381 CB PRO A 28 3.909 -2.381 6.028 1.00 0.00 C ATOM 382 CG PRO A 28 5.094 -3.184 6.539 1.00 0.00 C ATOM 383 CD PRO A 28 6.307 -2.806 5.706 1.00 0.00 C ATOM 0 HA PRO A 28 3.873 -1.134 4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.342 -1.953 6.855 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.223 -3.013 5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.273 -2.971 7.593 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.894 -4.253 6.459 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.126 -2.456 6.335 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.681 -3.660 5.142 1.00 0.00 H new ATOM 391 N VAL A 29 5.176 1.021 5.161 1.00 0.00 N ATOM 392 CA VAL A 29 5.296 2.367 5.694 1.00 0.00 C ATOM 393 C VAL A 29 4.386 3.308 4.900 1.00 0.00 C ATOM 394 O VAL A 29 4.672 4.498 4.780 1.00 0.00 O ATOM 395 CB VAL A 29 6.762 2.804 5.685 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.300 2.893 4.256 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.941 4.135 6.421 1.00 0.00 C ATOM 0 H VAL A 29 5.617 0.881 4.252 1.00 0.00 H new ATOM 0 HA VAL A 29 4.968 2.398 6.733 1.00 0.00 H new ATOM 0 HB VAL A 29 7.340 2.046 6.214 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.344 3.206 4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.224 1.917 3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.716 3.620 3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.992 4.424 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.344 4.904 5.932 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.615 4.026 7.455 1.00 0.00 H new TER 407 VAL A 29