USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -152:sc=0.000552 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0293 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 75:sc= 1.03 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0764 USER MOD Single : A 22 SER OG : rot -160:sc= -0.24 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0547 USER MOD Single : A 29 ASN : amide:sc= -0.318 K(o=-0.32,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.185 9.701 0.720 1.00 0.00 N ATOM 2 CA GLY A 1 9.491 8.339 0.339 1.00 0.00 C ATOM 3 C GLY A 1 9.413 8.139 -1.159 1.00 0.00 C ATOM 4 O GLY A 1 9.881 8.979 -1.927 1.00 0.00 O ATOM 0 H1 GLY A 1 9.679 9.933 1.605 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.497 10.350 -0.031 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.159 9.800 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.491 8.081 0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.796 7.660 0.832 1.00 0.00 H new ATOM 8 N LEU A 2 8.812 7.034 -1.576 1.00 0.00 N ATOM 9 CA LEU A 2 8.663 6.727 -2.990 1.00 0.00 C ATOM 10 C LEU A 2 7.383 5.947 -3.242 1.00 0.00 C ATOM 11 O LEU A 2 7.056 5.011 -2.509 1.00 0.00 O ATOM 12 CB LEU A 2 9.869 5.933 -3.504 1.00 0.00 C ATOM 13 CG LEU A 2 11.050 6.783 -3.970 1.00 0.00 C ATOM 14 CD1 LEU A 2 12.295 5.924 -4.138 1.00 0.00 C ATOM 15 CD2 LEU A 2 10.716 7.488 -5.277 1.00 0.00 C ATOM 0 H LEU A 2 8.418 6.332 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 2 8.609 7.671 -3.532 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.210 5.266 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.544 5.304 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 2 11.250 7.537 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.125 6.547 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.548 5.460 -3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.104 5.148 -4.880 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.568 8.089 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.490 6.746 -6.043 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.851 8.134 -5.131 1.00 0.00 H new ATOM 27 N PRO A 3 6.643 6.336 -4.289 1.00 0.00 N ATOM 28 CA PRO A 3 5.377 5.694 -4.669 1.00 0.00 C ATOM 29 C PRO A 3 5.581 4.339 -5.348 1.00 0.00 C ATOM 30 O PRO A 3 5.070 4.098 -6.439 1.00 0.00 O ATOM 31 CB PRO A 3 4.765 6.698 -5.648 1.00 0.00 C ATOM 32 CG PRO A 3 5.936 7.385 -6.263 1.00 0.00 C ATOM 33 CD PRO A 3 6.987 7.454 -5.189 1.00 0.00 C ATOM 0 HA PRO A 3 4.752 5.477 -3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.158 6.197 -6.402 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.115 7.406 -5.135 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.300 6.834 -7.130 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.666 8.383 -6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.989 7.341 -5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.963 8.410 -4.667 1.00 0.00 H new ATOM 41 N VAL A 4 6.339 3.464 -4.698 1.00 0.00 N ATOM 42 CA VAL A 4 6.611 2.137 -5.238 1.00 0.00 C ATOM 43 C VAL A 4 5.364 1.270 -5.171 1.00 0.00 C ATOM 44 O VAL A 4 5.005 0.588 -6.129 1.00 0.00 O ATOM 45 CB VAL A 4 7.761 1.444 -4.474 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.083 0.089 -5.087 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.001 2.328 -4.451 1.00 0.00 C ATOM 0 H VAL A 4 6.777 3.649 -3.796 1.00 0.00 H new ATOM 0 HA VAL A 4 6.911 2.262 -6.278 1.00 0.00 H new ATOM 0 HB VAL A 4 7.433 1.283 -3.447 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.896 -0.378 -4.531 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.200 -0.549 -5.044 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.384 0.222 -6.126 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.799 1.821 -3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.326 2.526 -5.473 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.767 3.270 -3.956 1.00 0.00 H new ATOM 57 N CYS A 5 4.709 1.316 -4.027 1.00 0.00 N ATOM 58 CA CYS A 5 3.493 0.551 -3.804 1.00 0.00 C ATOM 59 C CYS A 5 2.275 1.357 -4.233 1.00 0.00 C ATOM 60 O CYS A 5 2.336 2.583 -4.338 1.00 0.00 O ATOM 61 CB CYS A 5 3.361 0.170 -2.333 1.00 0.00 C ATOM 62 SG CYS A 5 4.916 -0.406 -1.575 1.00 0.00 S ATOM 0 H CYS A 5 5.001 1.880 -3.229 1.00 0.00 H new ATOM 0 HA CYS A 5 3.550 -0.359 -4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.995 1.032 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.610 -0.614 -2.237 1.00 0.00 H new ATOM 67 N GLY A 6 1.176 0.663 -4.463 1.00 0.00 N ATOM 68 CA GLY A 6 -0.049 1.322 -4.866 1.00 0.00 C ATOM 69 C GLY A 6 -1.208 0.353 -4.964 1.00 0.00 C ATOM 70 O GLY A 6 -2.167 0.589 -5.701 1.00 0.00 O ATOM 0 H GLY A 6 1.108 -0.351 -4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.292 2.106 -4.149 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.101 1.807 -5.831 1.00 0.00 H new ATOM 74 N GLU A 7 -1.124 -0.734 -4.214 1.00 0.00 N ATOM 75 CA GLU A 7 -2.171 -1.738 -4.207 1.00 0.00 C ATOM 76 C GLU A 7 -3.255 -1.356 -3.214 1.00 0.00 C ATOM 77 O GLU A 7 -2.978 -0.776 -2.159 1.00 0.00 O ATOM 78 CB GLU A 7 -1.613 -3.131 -3.878 1.00 0.00 C ATOM 79 CG GLU A 7 -0.883 -3.230 -2.541 1.00 0.00 C ATOM 80 CD GLU A 7 0.595 -2.891 -2.633 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.932 -1.748 -3.000 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.421 -3.775 -2.333 1.00 0.00 O ATOM 0 H GLU A 7 -0.337 -0.942 -3.600 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.601 -1.781 -5.208 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.436 -3.846 -3.880 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.929 -3.430 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.358 -2.559 -1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.992 -4.242 -2.150 1.00 0.00 H new ATOM 89 N THR A 8 -4.489 -1.675 -3.550 1.00 0.00 N ATOM 90 CA THR A 8 -5.603 -1.368 -2.688 1.00 0.00 C ATOM 91 C THR A 8 -5.681 -2.353 -1.529 1.00 0.00 C ATOM 92 O THR A 8 -5.739 -3.567 -1.724 1.00 0.00 O ATOM 93 CB THR A 8 -6.923 -1.376 -3.469 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.931 -2.456 -4.410 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.134 -0.057 -4.197 1.00 0.00 C ATOM 0 H THR A 8 -4.742 -2.148 -4.418 1.00 0.00 H new ATOM 0 HA THR A 8 -5.442 -0.367 -2.287 1.00 0.00 H new ATOM 0 HB THR A 8 -7.737 -1.510 -2.757 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.778 -2.454 -4.903 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.077 -0.089 -4.743 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.161 0.758 -3.473 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.315 0.107 -4.897 1.00 0.00 H new ATOM 103 N CYS A 9 -5.699 -1.820 -0.324 1.00 0.00 N ATOM 104 CA CYS A 9 -5.782 -2.638 0.877 1.00 0.00 C ATOM 105 C CYS A 9 -7.236 -2.800 1.284 1.00 0.00 C ATOM 106 O CYS A 9 -7.572 -2.787 2.466 1.00 0.00 O ATOM 107 CB CYS A 9 -4.993 -1.996 2.012 1.00 0.00 C ATOM 108 SG CYS A 9 -4.774 -3.068 3.471 1.00 0.00 S ATOM 0 H CYS A 9 -5.657 -0.816 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.354 -3.618 0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.011 -1.706 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.500 -1.082 2.320 1.00 0.00 H new ATOM 113 N VAL A 10 -8.100 -2.935 0.296 1.00 0.00 N ATOM 114 CA VAL A 10 -9.522 -3.081 0.547 1.00 0.00 C ATOM 115 C VAL A 10 -9.809 -4.348 1.351 1.00 0.00 C ATOM 116 O VAL A 10 -10.695 -4.369 2.203 1.00 0.00 O ATOM 117 CB VAL A 10 -10.339 -3.071 -0.771 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.913 -4.205 -1.696 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.833 -3.139 -0.486 1.00 0.00 C ATOM 0 H VAL A 10 -7.842 -2.947 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.838 -2.221 1.138 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.132 -2.130 -1.280 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.505 -4.170 -2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.857 -4.096 -1.943 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.072 -5.161 -1.197 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.384 -3.131 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -12.058 -4.056 0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.128 -2.279 0.115 1.00 0.00 H new ATOM 129 N GLY A 11 -9.035 -5.392 1.084 1.00 0.00 N ATOM 130 CA GLY A 11 -9.205 -6.644 1.795 1.00 0.00 C ATOM 131 C GLY A 11 -8.261 -6.781 2.974 1.00 0.00 C ATOM 132 O GLY A 11 -7.999 -7.890 3.433 1.00 0.00 O ATOM 0 H GLY A 11 -8.291 -5.394 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.234 -6.720 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.042 -7.473 1.106 1.00 0.00 H new ATOM 136 N GLY A 12 -7.761 -5.650 3.468 1.00 0.00 N ATOM 137 CA GLY A 12 -6.856 -5.659 4.608 1.00 0.00 C ATOM 138 C GLY A 12 -5.576 -6.437 4.353 1.00 0.00 C ATOM 139 O GLY A 12 -5.148 -7.228 5.192 1.00 0.00 O ATOM 0 H GLY A 12 -7.968 -4.723 3.097 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.603 -4.632 4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.370 -6.090 5.468 1.00 0.00 H new ATOM 143 N THR A 13 -4.964 -6.215 3.198 1.00 0.00 N ATOM 144 CA THR A 13 -3.734 -6.902 2.850 1.00 0.00 C ATOM 145 C THR A 13 -2.872 -6.050 1.926 1.00 0.00 C ATOM 146 O THR A 13 -3.383 -5.221 1.170 1.00 0.00 O ATOM 147 CB THR A 13 -4.023 -8.265 2.187 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.799 -8.962 1.917 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.813 -8.097 0.896 1.00 0.00 C ATOM 0 H THR A 13 -5.301 -5.564 2.488 1.00 0.00 H new ATOM 0 HA THR A 13 -3.188 -7.076 3.777 1.00 0.00 H new ATOM 0 HB THR A 13 -4.623 -8.849 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.000 -9.825 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.000 -9.076 0.454 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.763 -7.609 1.112 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.242 -7.486 0.197 1.00 0.00 H new ATOM 157 N CYS A 14 -1.570 -6.274 1.994 1.00 0.00 N ATOM 158 CA CYS A 14 -0.607 -5.553 1.171 1.00 0.00 C ATOM 159 C CYS A 14 0.336 -6.539 0.498 1.00 0.00 C ATOM 160 O CYS A 14 0.733 -7.535 1.100 1.00 0.00 O ATOM 161 CB CYS A 14 0.183 -4.551 2.016 1.00 0.00 C ATOM 162 SG CYS A 14 -0.825 -3.182 2.666 1.00 0.00 S ATOM 0 H CYS A 14 -1.149 -6.960 2.620 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.148 -4.998 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.644 -5.078 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.992 -4.139 1.413 1.00 0.00 H new ATOM 167 N ASN A 15 0.668 -6.271 -0.755 1.00 0.00 N ATOM 168 CA ASN A 15 1.545 -7.149 -1.519 1.00 0.00 C ATOM 169 C ASN A 15 3.013 -6.771 -1.354 1.00 0.00 C ATOM 170 O ASN A 15 3.861 -7.629 -1.115 1.00 0.00 O ATOM 171 CB ASN A 15 1.170 -7.101 -3.002 1.00 0.00 C ATOM 172 CG ASN A 15 2.075 -7.963 -3.864 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.064 -9.188 -3.767 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.871 -7.326 -4.710 1.00 0.00 N ATOM 0 H ASN A 15 0.343 -5.451 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 15 1.412 -8.160 -1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.138 -7.431 -3.122 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.217 -6.070 -3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.504 -7.854 -5.310 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.851 -6.307 -4.761 1.00 0.00 H new ATOM 181 N THR A 16 3.311 -5.491 -1.519 1.00 0.00 N ATOM 182 CA THR A 16 4.680 -5.005 -1.430 1.00 0.00 C ATOM 183 C THR A 16 5.179 -4.913 0.017 1.00 0.00 C ATOM 184 O THR A 16 4.713 -4.077 0.812 1.00 0.00 O ATOM 185 CB THR A 16 4.808 -3.634 -2.111 1.00 0.00 C ATOM 186 OG1 THR A 16 3.965 -3.592 -3.273 1.00 0.00 O ATOM 187 CG2 THR A 16 6.250 -3.369 -2.519 1.00 0.00 C ATOM 0 H THR A 16 2.620 -4.767 -1.716 1.00 0.00 H new ATOM 0 HA THR A 16 5.306 -5.733 -1.947 1.00 0.00 H new ATOM 0 HB THR A 16 4.499 -2.865 -1.403 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.030 -3.495 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.319 -2.393 -2.999 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.887 -3.384 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.579 -4.140 -3.216 1.00 0.00 H new ATOM 195 N PRO A 17 6.157 -5.766 0.371 1.00 0.00 N ATOM 196 CA PRO A 17 6.739 -5.786 1.709 1.00 0.00 C ATOM 197 C PRO A 17 7.375 -4.454 2.058 1.00 0.00 C ATOM 198 O PRO A 17 8.098 -3.859 1.257 1.00 0.00 O ATOM 199 CB PRO A 17 7.795 -6.896 1.644 1.00 0.00 C ATOM 200 CG PRO A 17 8.062 -7.096 0.191 1.00 0.00 C ATOM 201 CD PRO A 17 6.778 -6.763 -0.515 1.00 0.00 C ATOM 0 HA PRO A 17 5.989 -5.964 2.480 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.702 -6.608 2.175 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.432 -7.813 2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.873 -6.452 -0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.364 -8.123 -0.013 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.959 -6.359 -1.511 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.146 -7.642 -0.637 1.00 0.00 H new ATOM 209 N GLY A 18 7.073 -3.974 3.246 1.00 0.00 N ATOM 210 CA GLY A 18 7.587 -2.701 3.673 1.00 0.00 C ATOM 211 C GLY A 18 6.499 -1.659 3.656 1.00 0.00 C ATOM 212 O GLY A 18 6.537 -0.695 4.422 1.00 0.00 O ATOM 0 H GLY A 18 6.477 -4.447 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.000 -2.788 4.678 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.403 -2.394 3.019 1.00 0.00 H new ATOM 216 N CYS A 19 5.507 -1.858 2.792 1.00 0.00 N ATOM 217 CA CYS A 19 4.398 -0.925 2.713 1.00 0.00 C ATOM 218 C CYS A 19 3.283 -1.352 3.656 1.00 0.00 C ATOM 219 O CYS A 19 2.849 -2.504 3.646 1.00 0.00 O ATOM 220 CB CYS A 19 3.898 -0.787 1.275 1.00 0.00 C ATOM 221 SG CYS A 19 4.879 0.392 0.287 1.00 0.00 S ATOM 0 H CYS A 19 5.452 -2.646 2.147 1.00 0.00 H new ATOM 0 HA CYS A 19 4.747 0.058 3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.922 -1.764 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.857 -0.463 1.288 1.00 0.00 H new ATOM 226 N THR A 20 2.836 -0.417 4.480 1.00 0.00 N ATOM 227 CA THR A 20 1.785 -0.686 5.440 1.00 0.00 C ATOM 228 C THR A 20 0.417 -0.387 4.846 1.00 0.00 C ATOM 229 O THR A 20 0.296 0.330 3.849 1.00 0.00 O ATOM 230 CB THR A 20 1.981 0.115 6.746 1.00 0.00 C ATOM 231 OG1 THR A 20 0.992 -0.257 7.715 1.00 0.00 O ATOM 232 CG2 THR A 20 1.907 1.614 6.492 1.00 0.00 C ATOM 0 H THR A 20 3.189 0.540 4.500 1.00 0.00 H new ATOM 0 HA THR A 20 1.840 -1.747 5.685 1.00 0.00 H new ATOM 0 HB THR A 20 2.973 -0.122 7.132 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.130 0.258 8.538 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.049 2.150 7.431 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.688 1.903 5.788 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.932 1.865 6.075 1.00 0.00 H new ATOM 240 N CYS A 21 -0.600 -0.949 5.463 1.00 0.00 N ATOM 241 CA CYS A 21 -1.966 -0.766 5.013 1.00 0.00 C ATOM 242 C CYS A 21 -2.540 0.562 5.492 1.00 0.00 C ATOM 243 O CYS A 21 -2.461 0.902 6.672 1.00 0.00 O ATOM 244 CB CYS A 21 -2.845 -1.916 5.504 1.00 0.00 C ATOM 245 SG CYS A 21 -4.597 -1.776 5.024 1.00 0.00 S ATOM 0 H CYS A 21 -0.506 -1.543 6.287 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.955 -0.758 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.447 -2.854 5.115 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.781 -1.969 6.591 1.00 0.00 H new ATOM 250 N SER A 22 -3.139 1.292 4.568 1.00 0.00 N ATOM 251 CA SER A 22 -3.767 2.562 4.863 1.00 0.00 C ATOM 252 C SER A 22 -5.077 2.610 4.095 1.00 0.00 C ATOM 253 O SER A 22 -5.209 3.334 3.109 1.00 0.00 O ATOM 254 CB SER A 22 -2.844 3.721 4.482 1.00 0.00 C ATOM 255 OG SER A 22 -1.612 3.625 5.178 1.00 0.00 O ATOM 0 H SER A 22 -3.202 1.017 3.588 1.00 0.00 H new ATOM 0 HA SER A 22 -3.962 2.660 5.931 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.663 3.711 3.407 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.327 4.670 4.715 1.00 0.00 H new ATOM 0 HG SER A 22 -1.170 4.500 5.183 1.00 0.00 H new ATOM 261 N TRP A 23 -6.002 1.754 4.541 1.00 0.00 N ATOM 262 CA TRP A 23 -7.320 1.570 3.927 1.00 0.00 C ATOM 263 C TRP A 23 -7.843 2.834 3.244 1.00 0.00 C ATOM 264 O TRP A 23 -7.854 3.916 3.832 1.00 0.00 O ATOM 265 CB TRP A 23 -8.326 1.108 4.983 1.00 0.00 C ATOM 266 CG TRP A 23 -9.454 0.296 4.420 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.417 -1.024 4.078 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.777 0.754 4.114 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.638 -1.421 3.590 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.490 -0.348 3.600 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.430 1.984 4.229 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.821 -0.254 3.203 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.750 2.076 3.834 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.435 0.963 3.327 1.00 0.00 C ATOM 0 H TRP A 23 -5.852 1.158 5.355 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.203 0.811 3.154 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.805 0.518 5.736 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.736 1.982 5.490 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.553 -1.664 4.177 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.872 -2.361 3.272 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.912 2.847 4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.350 -1.110 2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.264 3.022 3.917 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.468 1.068 3.028 1.00 0.00 H new ATOM 285 N PRO A 24 -8.273 2.705 1.980 1.00 0.00 N ATOM 286 CA PRO A 24 -8.277 1.439 1.257 1.00 0.00 C ATOM 287 C PRO A 24 -7.055 1.229 0.351 1.00 0.00 C ATOM 288 O PRO A 24 -7.175 0.606 -0.703 1.00 0.00 O ATOM 289 CB PRO A 24 -9.538 1.586 0.410 1.00 0.00 C ATOM 290 CG PRO A 24 -9.633 3.053 0.105 1.00 0.00 C ATOM 291 CD PRO A 24 -8.814 3.785 1.149 1.00 0.00 C ATOM 0 HA PRO A 24 -8.248 0.581 1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.470 0.996 -0.504 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.419 1.237 0.949 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.255 3.263 -0.896 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.671 3.384 0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.020 4.377 0.694 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.428 4.471 1.732 1.00 0.00 H new ATOM 299 N VAL A 25 -5.884 1.738 0.741 1.00 0.00 N ATOM 300 CA VAL A 25 -4.679 1.582 -0.087 1.00 0.00 C ATOM 301 C VAL A 25 -3.407 1.390 0.744 1.00 0.00 C ATOM 302 O VAL A 25 -3.242 1.983 1.804 1.00 0.00 O ATOM 303 CB VAL A 25 -4.463 2.796 -1.026 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.475 2.803 -2.160 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.529 4.103 -0.247 1.00 0.00 C ATOM 0 H VAL A 25 -5.742 2.254 1.609 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.856 0.682 -0.676 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.468 2.703 -1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.297 3.667 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.372 1.889 -2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.483 2.858 -1.748 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.375 4.940 -0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.507 4.196 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.753 4.110 0.519 1.00 0.00 H new ATOM 315 N CYS A 26 -2.502 0.566 0.244 1.00 0.00 N ATOM 316 CA CYS A 26 -1.232 0.324 0.915 1.00 0.00 C ATOM 317 C CYS A 26 -0.244 1.433 0.565 1.00 0.00 C ATOM 318 O CYS A 26 -0.243 1.932 -0.560 1.00 0.00 O ATOM 319 CB CYS A 26 -0.668 -1.040 0.520 1.00 0.00 C ATOM 320 SG CYS A 26 -1.732 -2.434 1.010 1.00 0.00 S ATOM 0 H CYS A 26 -2.622 0.050 -0.628 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.396 0.324 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.523 -1.066 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.314 -1.165 0.976 1.00 0.00 H new ATOM 325 N THR A 27 0.590 1.827 1.517 1.00 0.00 N ATOM 326 CA THR A 27 1.560 2.879 1.268 1.00 0.00 C ATOM 327 C THR A 27 2.812 2.689 2.114 1.00 0.00 C ATOM 328 O THR A 27 2.796 2.004 3.140 1.00 0.00 O ATOM 329 CB THR A 27 0.965 4.282 1.521 1.00 0.00 C ATOM 330 OG1 THR A 27 1.905 5.297 1.147 1.00 0.00 O ATOM 331 CG2 THR A 27 0.573 4.463 2.980 1.00 0.00 C ATOM 0 H THR A 27 0.614 1.437 2.459 1.00 0.00 H new ATOM 0 HA THR A 27 1.833 2.809 0.215 1.00 0.00 H new ATOM 0 HB THR A 27 0.068 4.375 0.909 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.515 6.181 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.158 5.460 3.124 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.173 3.717 3.251 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.453 4.342 3.611 1.00 0.00 H new ATOM 339 N ARG A 28 3.899 3.295 1.666 1.00 0.00 N ATOM 340 CA ARG A 28 5.179 3.202 2.354 1.00 0.00 C ATOM 341 C ARG A 28 5.245 4.185 3.525 1.00 0.00 C ATOM 342 O ARG A 28 6.186 4.969 3.643 1.00 0.00 O ATOM 343 CB ARG A 28 6.329 3.455 1.370 1.00 0.00 C ATOM 344 CG ARG A 28 7.695 3.074 1.922 1.00 0.00 C ATOM 345 CD ARG A 28 7.759 1.593 2.268 1.00 0.00 C ATOM 346 NE ARG A 28 8.952 1.259 3.049 1.00 0.00 N ATOM 347 CZ ARG A 28 9.140 1.613 4.325 1.00 0.00 C ATOM 348 NH1 ARG A 28 8.197 2.280 4.984 1.00 0.00 N ATOM 349 NH2 ARG A 28 10.268 1.284 4.946 1.00 0.00 N ATOM 0 H ARG A 28 3.921 3.863 0.819 1.00 0.00 H new ATOM 0 HA ARG A 28 5.279 2.194 2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.145 2.891 0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.338 4.510 1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.465 3.312 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.908 3.667 2.811 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.868 1.314 2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.752 1.006 1.349 1.00 0.00 H new ATOM 0 HE ARG A 28 9.687 0.721 2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.324 2.525 4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.347 2.547 5.957 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.990 0.762 4.449 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.412 1.554 5.919 1.00 0.00 H new ATOM 363 N ASN A 29 4.247 4.133 4.392 1.00 0.00 N ATOM 364 CA ASN A 29 4.197 5.010 5.558 1.00 0.00 C ATOM 365 C ASN A 29 5.221 4.570 6.604 1.00 0.00 C ATOM 366 O ASN A 29 5.869 3.528 6.452 1.00 0.00 O ATOM 367 CB ASN A 29 2.787 5.012 6.163 1.00 0.00 C ATOM 368 CG ASN A 29 2.630 6.008 7.300 1.00 0.00 C ATOM 369 OD1 ASN A 29 3.319 5.931 8.315 1.00 0.00 O ATOM 370 ND2 ASN A 29 1.712 6.949 7.141 1.00 0.00 N ATOM 0 H ASN A 29 3.457 3.492 4.313 1.00 0.00 H new ATOM 0 HA ASN A 29 4.442 6.023 5.238 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.063 5.244 5.382 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.553 4.012 6.528 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.558 7.641 7.875 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.159 6.982 6.285 1.00 0.00 H new TER 377 ASN A 29