USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, 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+ -119:sc= 0.0702 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0401 K(o=-0.04,f=-1.4!) USER MOD Single : A 5 THR OG1 : rot -83:sc= 0.147 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -117:sc= 0.0116 USER MOD Single : A 17 TYR OH : rot -175:sc= 0.154 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.696 K(o=0.7,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.431 K(o=-0.43,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.153 12.038 6.052 1.00 0.00 N ATOM 2 CA GLY A 1 -17.200 10.551 6.010 1.00 0.00 C ATOM 3 C GLY A 1 -15.946 9.911 6.570 1.00 0.00 C ATOM 4 O GLY A 1 -15.002 10.606 6.949 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.929 12.393 6.647 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.243 12.345 6.450 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.255 12.416 5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.064 10.203 6.575 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.341 10.225 4.979 1.00 0.00 H new ATOM 10 N SER A 2 -15.933 8.584 6.621 1.00 0.00 N ATOM 11 CA SER A 2 -14.784 7.849 7.137 1.00 0.00 C ATOM 12 C SER A 2 -13.927 7.315 5.997 1.00 0.00 C ATOM 13 O SER A 2 -14.413 7.105 4.887 1.00 0.00 O ATOM 14 CB SER A 2 -15.246 6.691 8.026 1.00 0.00 C ATOM 15 OG SER A 2 -15.270 7.073 9.390 1.00 0.00 O ATOM 0 H SER A 2 -16.706 7.995 6.311 1.00 0.00 H new ATOM 0 HA SER A 2 -14.183 8.537 7.732 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.240 6.367 7.718 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.578 5.839 7.895 1.00 0.00 H new ATOM 0 HG SER A 2 -15.570 6.317 9.936 1.00 0.00 H new ATOM 21 N GLN A 3 -12.649 7.096 6.280 1.00 0.00 N ATOM 22 CA GLN A 3 -11.727 6.583 5.278 1.00 0.00 C ATOM 23 C GLN A 3 -10.811 5.527 5.879 1.00 0.00 C ATOM 24 O GLN A 3 -10.439 5.602 7.050 1.00 0.00 O ATOM 25 CB GLN A 3 -10.890 7.716 4.688 1.00 0.00 C ATOM 26 CG GLN A 3 -11.697 8.953 4.334 1.00 0.00 C ATOM 27 CD GLN A 3 -10.819 10.144 4.005 1.00 0.00 C ATOM 28 OE1 GLN A 3 -9.654 10.200 4.398 1.00 0.00 O ATOM 29 NE2 GLN A 3 -11.376 11.107 3.279 1.00 0.00 N ATOM 0 H GLN A 3 -12.229 7.266 7.194 1.00 0.00 H new ATOM 0 HA GLN A 3 -12.316 6.126 4.483 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.114 7.992 5.402 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -10.385 7.354 3.792 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -12.339 8.732 3.481 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -12.351 9.207 5.168 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.345 11.020 2.974 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -10.834 11.934 3.027 1.00 0.00 H new ATOM 38 N ILE A 4 -10.448 4.547 5.066 1.00 0.00 N ATOM 39 CA ILE A 4 -9.577 3.481 5.502 1.00 0.00 C ATOM 40 C ILE A 4 -8.609 3.079 4.398 1.00 0.00 C ATOM 41 O ILE A 4 -7.447 2.789 4.664 1.00 0.00 O ATOM 42 CB ILE A 4 -10.373 2.243 5.942 1.00 0.00 C ATOM 43 CG1 ILE A 4 -11.350 1.781 4.854 1.00 0.00 C ATOM 44 CG2 ILE A 4 -11.110 2.522 7.242 1.00 0.00 C ATOM 45 CD1 ILE A 4 -10.868 0.569 4.088 1.00 0.00 C ATOM 0 H ILE A 4 -10.749 4.473 4.094 1.00 0.00 H new ATOM 0 HA ILE A 4 -9.017 3.863 6.356 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.663 1.433 6.108 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -12.312 1.552 5.313 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.517 2.600 4.155 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.669 1.635 7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.391 2.777 8.021 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.799 3.354 7.098 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -11.607 0.297 3.335 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.921 0.800 3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.728 -0.264 4.776 1.00 0.00 H new ATOM 57 N THR A 5 -9.103 3.063 3.163 1.00 0.00 N ATOM 58 CA THR A 5 -8.306 2.693 2.011 1.00 0.00 C ATOM 59 C THR A 5 -7.233 3.736 1.717 1.00 0.00 C ATOM 60 O THR A 5 -7.418 4.927 1.962 1.00 0.00 O ATOM 61 CB THR A 5 -9.215 2.527 0.792 1.00 0.00 C ATOM 62 OG1 THR A 5 -10.491 3.094 1.036 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.426 1.086 0.391 1.00 0.00 C ATOM 0 H THR A 5 -10.068 3.307 2.939 1.00 0.00 H new ATOM 0 HA THR A 5 -7.806 1.750 2.232 1.00 0.00 H new ATOM 0 HB THR A 5 -8.701 3.041 -0.020 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.047 2.451 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.080 1.043 -0.480 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.466 0.632 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.885 0.542 1.217 1.00 0.00 H new ATOM 71 N GLY A 6 -6.119 3.268 1.176 1.00 0.00 N ATOM 72 CA GLY A 6 -5.029 4.164 0.836 1.00 0.00 C ATOM 73 C GLY A 6 -3.769 3.491 0.339 1.00 0.00 C ATOM 74 O GLY A 6 -3.740 2.283 0.104 1.00 0.00 O ATOM 0 H GLY A 6 -5.948 2.285 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.376 4.858 0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.781 4.758 1.716 1.00 0.00 H new ATOM 78 N THR A 7 -2.723 4.302 0.175 1.00 0.00 N ATOM 79 CA THR A 7 -1.439 3.813 -0.300 1.00 0.00 C ATOM 80 C THR A 7 -0.456 3.620 0.841 1.00 0.00 C ATOM 81 O THR A 7 -0.363 4.430 1.763 1.00 0.00 O ATOM 82 CB THR A 7 -0.817 4.749 -1.327 1.00 0.00 C ATOM 83 OG1 THR A 7 -1.802 5.558 -1.948 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.057 4.012 -2.411 1.00 0.00 C ATOM 0 H THR A 7 -2.746 5.304 0.366 1.00 0.00 H new ATOM 0 HA THR A 7 -1.641 2.851 -0.771 1.00 0.00 H new ATOM 0 HB THR A 7 -0.115 5.368 -0.768 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.375 6.150 -2.601 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.364 4.731 -3.114 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.748 3.431 -1.960 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.735 3.342 -2.940 1.00 0.00 H new ATOM 92 N CYS A 8 0.282 2.540 0.734 1.00 0.00 N ATOM 93 CA CYS A 8 1.302 2.162 1.686 1.00 0.00 C ATOM 94 C CYS A 8 2.596 2.916 1.408 1.00 0.00 C ATOM 95 O CYS A 8 2.764 3.440 0.309 1.00 0.00 O ATOM 96 CB CYS A 8 1.526 0.661 1.636 1.00 0.00 C ATOM 97 SG CYS A 8 0.230 -0.328 2.448 1.00 0.00 S ATOM 0 H CYS A 8 0.187 1.881 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 8 0.968 2.428 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.600 0.353 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.484 0.434 2.104 1.00 0.00 H new ATOM 102 N PRO A 9 3.533 2.978 2.388 1.00 0.00 N ATOM 103 CA PRO A 9 4.825 3.647 2.244 1.00 0.00 C ATOM 104 C PRO A 9 5.282 3.759 0.798 1.00 0.00 C ATOM 105 O PRO A 9 4.692 3.164 -0.102 1.00 0.00 O ATOM 106 CB PRO A 9 5.770 2.763 3.066 1.00 0.00 C ATOM 107 CG PRO A 9 4.889 1.936 3.965 1.00 0.00 C ATOM 108 CD PRO A 9 3.454 2.351 3.707 1.00 0.00 C ATOM 0 HA PRO A 9 4.789 4.682 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.372 2.127 2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.463 3.370 3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.023 0.874 3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.152 2.095 5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.778 1.496 3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.091 3.046 4.464 1.00 0.00 H new ATOM 116 N SER A 10 6.342 4.506 0.563 1.00 0.00 N ATOM 117 CA SER A 10 6.844 4.664 -0.784 1.00 0.00 C ATOM 118 C SER A 10 7.087 3.312 -1.431 1.00 0.00 C ATOM 119 O SER A 10 7.890 2.516 -0.945 1.00 0.00 O ATOM 120 CB SER A 10 8.148 5.451 -0.769 1.00 0.00 C ATOM 121 OG SER A 10 7.985 6.703 -0.129 1.00 0.00 O ATOM 0 H SER A 10 6.867 5.008 1.280 1.00 0.00 H new ATOM 0 HA SER A 10 6.094 5.205 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.917 4.875 -0.255 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.494 5.605 -1.791 1.00 0.00 H new ATOM 0 HG SER A 10 8.838 7.186 -0.132 1.00 0.00 H new ATOM 127 N GLY A 11 6.455 3.092 -2.574 1.00 0.00 N ATOM 128 CA GLY A 11 6.709 1.868 -3.300 1.00 0.00 C ATOM 129 C GLY A 11 6.135 0.634 -2.649 1.00 0.00 C ATOM 130 O GLY A 11 6.457 -0.479 -3.068 1.00 0.00 O ATOM 0 H GLY A 11 5.783 3.727 -3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.295 1.962 -4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.786 1.740 -3.410 1.00 0.00 H new ATOM 134 N CYS A 12 5.288 0.786 -1.636 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.380 -0.993 1.00 0.00 C ATOM 136 C CYS A 12 3.640 -1.004 -1.871 1.00 0.00 C ATOM 137 O CYS A 12 3.045 -0.327 -2.708 1.00 0.00 O ATOM 138 CB CYS A 12 4.110 -0.011 0.349 1.00 0.00 C ATOM 139 SG CYS A 12 3.750 -1.454 1.404 1.00 0.00 S ATOM 0 H CYS A 12 4.994 1.684 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 12 5.510 -1.104 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.797 0.652 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.189 0.549 0.185 1.00 0.00 H new ATOM 144 N SER A 13 3.363 -2.282 -1.654 1.00 0.00 N ATOM 145 CA SER A 13 2.320 -2.957 -2.412 1.00 0.00 C ATOM 146 C SER A 13 0.936 -2.475 -1.981 1.00 0.00 C ATOM 147 O SER A 13 0.675 -2.249 -0.799 1.00 0.00 O ATOM 148 CB SER A 13 2.420 -4.474 -2.286 1.00 0.00 C ATOM 149 OG SER A 13 1.162 -5.092 -2.504 1.00 0.00 O ATOM 0 H SER A 13 3.840 -2.866 -0.967 1.00 0.00 H new ATOM 0 HA SER A 13 2.467 -2.702 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.144 -4.854 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.789 -4.735 -1.294 1.00 0.00 H new ATOM 0 HG SER A 13 0.878 -5.552 -1.687 1.00 0.00 H new ATOM 155 N GLY A 14 0.060 -2.341 -2.954 1.00 0.00 N ATOM 156 CA GLY A 14 -1.299 -1.898 -2.675 1.00 0.00 C ATOM 157 C GLY A 14 -2.047 -2.877 -1.810 1.00 0.00 C ATOM 158 O GLY A 14 -2.739 -2.493 -0.867 1.00 0.00 O ATOM 0 H GLY A 14 0.257 -2.529 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.269 -0.927 -2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.835 -1.761 -3.614 1.00 0.00 H new ATOM 162 N ASP A 15 -1.934 -4.141 -2.158 1.00 0.00 N ATOM 163 CA ASP A 15 -2.633 -5.199 -1.440 1.00 0.00 C ATOM 164 C ASP A 15 -2.063 -5.356 -0.038 1.00 0.00 C ATOM 165 O ASP A 15 -2.638 -6.051 0.799 1.00 0.00 O ATOM 166 CB ASP A 15 -2.526 -6.527 -2.190 1.00 0.00 C ATOM 167 CG ASP A 15 -3.741 -7.409 -1.979 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.823 -7.062 -2.498 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.610 -8.447 -1.298 1.00 0.00 O ATOM 0 H ASP A 15 -1.363 -4.468 -2.937 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.684 -4.920 -1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.403 -6.331 -3.255 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.633 -7.057 -1.859 1.00 0.00 H new ATOM 174 N CYS A 16 -0.955 -4.675 0.230 1.00 0.00 N ATOM 175 CA CYS A 16 -0.356 -4.721 1.555 1.00 0.00 C ATOM 176 C CYS A 16 -1.083 -3.735 2.461 1.00 0.00 C ATOM 177 O CYS A 16 -0.850 -3.694 3.669 1.00 0.00 O ATOM 178 CB CYS A 16 1.136 -4.373 1.502 1.00 0.00 C ATOM 179 SG CYS A 16 2.189 -5.641 0.718 1.00 0.00 S ATOM 0 H CYS A 16 -0.459 -4.092 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.450 -5.734 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.257 -3.435 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.492 -4.203 2.518 1.00 0.00 H new ATOM 184 N TYR A 17 -1.998 -2.962 1.866 1.00 0.00 N ATOM 185 CA TYR A 17 -2.803 -2.001 2.585 1.00 0.00 C ATOM 186 C TYR A 17 -3.972 -2.719 3.272 1.00 0.00 C ATOM 187 O TYR A 17 -4.489 -3.687 2.714 1.00 0.00 O ATOM 188 CB TYR A 17 -3.319 -0.977 1.579 1.00 0.00 C ATOM 189 CG TYR A 17 -3.686 0.330 2.211 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.732 1.315 2.383 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.963 0.558 2.677 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.039 2.500 3.010 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.288 1.744 3.297 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.320 2.715 3.467 1.00 0.00 C ATOM 195 OH TYR A 17 -4.634 3.896 4.101 1.00 0.00 O ATOM 0 H TYR A 17 -2.193 -2.995 0.865 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.214 -1.501 3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.556 -0.806 0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.191 -1.385 1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.728 1.151 2.019 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.719 -0.204 2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.280 3.257 3.143 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.295 1.914 3.649 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.556 3.855 4.430 1.00 0.00 H new ATOM 205 N PRO A 18 -4.440 -2.290 4.467 1.00 0.00 N ATOM 206 CA PRO A 18 -3.926 -1.160 5.244 1.00 0.00 C ATOM 207 C PRO A 18 -2.822 -1.571 6.199 1.00 0.00 C ATOM 208 O PRO A 18 -2.427 -0.795 7.071 1.00 0.00 O ATOM 209 CB PRO A 18 -5.134 -0.721 6.082 1.00 0.00 C ATOM 210 CG PRO A 18 -6.154 -1.813 5.970 1.00 0.00 C ATOM 211 CD PRO A 18 -5.546 -2.930 5.172 1.00 0.00 C ATOM 0 HA PRO A 18 -3.510 -0.393 4.590 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.847 -0.564 7.122 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.536 0.224 5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.446 -2.165 6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.057 -1.444 5.484 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.197 -3.738 5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.266 -3.364 4.478 1.00 0.00 H new ATOM 219 N GLU A 19 -2.330 -2.793 6.055 1.00 0.00 N ATOM 220 CA GLU A 19 -1.286 -3.284 6.931 1.00 0.00 C ATOM 221 C GLU A 19 -0.019 -2.455 6.748 1.00 0.00 C ATOM 222 O GLU A 19 0.611 -2.031 7.716 1.00 0.00 O ATOM 223 CB GLU A 19 -1.040 -4.774 6.667 1.00 0.00 C ATOM 224 CG GLU A 19 -0.056 -5.400 7.635 1.00 0.00 C ATOM 225 CD GLU A 19 -0.427 -6.810 8.050 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.633 -7.091 8.200 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.496 -7.634 8.230 1.00 0.00 O ATOM 0 H GLU A 19 -2.637 -3.456 5.343 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.599 -3.180 7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.988 -5.308 6.728 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.668 -4.899 5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.933 -5.413 7.177 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.013 -4.775 8.525 1.00 0.00 H new ATOM 234 N CYS A 20 0.332 -2.213 5.491 1.00 0.00 N ATOM 235 CA CYS A 20 1.504 -1.419 5.138 1.00 0.00 C ATOM 236 C CYS A 20 2.740 -1.762 5.972 1.00 0.00 C ATOM 237 O CYS A 20 3.468 -0.868 6.406 1.00 0.00 O ATOM 238 CB CYS A 20 1.181 0.066 5.299 1.00 0.00 C ATOM 239 SG CYS A 20 -0.129 0.661 4.184 1.00 0.00 S ATOM 0 H CYS A 20 -0.188 -2.562 4.686 1.00 0.00 H new ATOM 0 HA CYS A 20 1.744 -1.655 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.880 0.253 6.330 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.087 0.646 5.122 1.00 0.00 H new ATOM 244 N PRO A 21 3.022 -3.054 6.177 1.00 0.00 N ATOM 245 CA PRO A 21 4.198 -3.484 6.925 1.00 0.00 C ATOM 246 C PRO A 21 5.443 -3.356 6.053 1.00 0.00 C ATOM 247 O PRO A 21 5.340 -3.412 4.828 1.00 0.00 O ATOM 248 CB PRO A 21 3.895 -4.955 7.230 1.00 0.00 C ATOM 249 CG PRO A 21 3.071 -5.391 6.075 1.00 0.00 C ATOM 250 CD PRO A 21 2.247 -4.194 5.669 1.00 0.00 C ATOM 0 HA PRO A 21 4.388 -2.895 7.822 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.809 -5.543 7.315 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.356 -5.066 8.171 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.702 -5.727 5.252 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.431 -6.230 6.348 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.120 -4.143 4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.249 -4.227 6.106 1.00 0.00 H new ATOM 258 N PRO A 22 6.633 -3.164 6.640 1.00 0.00 N ATOM 259 CA PRO A 22 7.847 -3.013 5.843 1.00 0.00 C ATOM 260 C PRO A 22 8.099 -4.206 4.930 1.00 0.00 C ATOM 261 O PRO A 22 8.323 -4.059 3.729 1.00 0.00 O ATOM 262 CB PRO A 22 8.979 -2.869 6.866 1.00 0.00 C ATOM 263 CG PRO A 22 8.379 -3.047 8.227 1.00 0.00 C ATOM 264 CD PRO A 22 6.880 -3.064 8.091 1.00 0.00 C ATOM 0 HA PRO A 22 7.768 -2.154 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.754 -3.614 6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.452 -1.891 6.780 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.729 -3.976 8.676 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.690 -2.237 8.887 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.444 -3.908 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.435 -2.160 8.506 1.00 0.00 H new ATOM 272 N GLY A 23 8.078 -5.378 5.525 1.00 0.00 N ATOM 273 CA GLY A 23 8.319 -6.613 4.799 1.00 0.00 C ATOM 274 C GLY A 23 7.446 -6.742 3.562 1.00 0.00 C ATOM 275 O GLY A 23 7.935 -7.044 2.473 1.00 0.00 O ATOM 0 H GLY A 23 7.895 -5.506 6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.368 -6.659 4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.135 -7.460 5.459 1.00 0.00 H new ATOM 279 N CYS A 24 6.155 -6.501 3.734 1.00 0.00 N ATOM 280 CA CYS A 24 5.200 -6.576 2.637 1.00 0.00 C ATOM 281 C CYS A 24 5.477 -5.478 1.614 1.00 0.00 C ATOM 282 O CYS A 24 5.168 -5.620 0.432 1.00 0.00 O ATOM 283 CB CYS A 24 3.788 -6.442 3.194 1.00 0.00 C ATOM 284 SG CYS A 24 2.448 -7.075 2.129 1.00 0.00 S ATOM 0 H CYS A 24 5.741 -6.249 4.632 1.00 0.00 H new ATOM 0 HA CYS A 24 5.300 -7.538 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.744 -6.965 4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.597 -5.388 3.398 1.00 0.00 H new ATOM 289 N CYS A 25 6.055 -4.378 2.089 1.00 0.00 N ATOM 290 CA CYS A 25 6.373 -3.243 1.236 1.00 0.00 C ATOM 291 C CYS A 25 7.586 -3.529 0.363 1.00 0.00 C ATOM 292 O CYS A 25 7.598 -3.214 -0.827 1.00 0.00 O ATOM 293 CB CYS A 25 6.639 -2.022 2.108 1.00 0.00 C ATOM 294 SG CYS A 25 5.143 -1.331 2.871 1.00 0.00 S ATOM 0 H CYS A 25 6.313 -4.251 3.068 1.00 0.00 H new ATOM 0 HA CYS A 25 5.525 -3.055 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.344 -2.294 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.117 -1.251 1.503 1.00 0.00 H new ATOM 299 N GLY A 26 8.602 -4.126 0.963 1.00 0.00 N ATOM 300 CA GLY A 26 9.815 -4.451 0.232 1.00 0.00 C ATOM 301 C GLY A 26 9.535 -5.143 -1.094 1.00 0.00 C ATOM 302 O GLY A 26 10.255 -4.935 -2.072 1.00 0.00 O ATOM 0 H GLY A 26 8.612 -4.394 1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.379 -3.537 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.443 -5.095 0.847 1.00 0.00 H new ATOM 306 N GLN A 27 8.488 -5.965 -1.128 1.00 0.00 N ATOM 307 CA GLN A 27 8.117 -6.685 -2.344 1.00 0.00 C ATOM 308 C GLN A 27 6.771 -6.207 -2.873 1.00 0.00 C ATOM 309 O GLN A 27 5.844 -5.959 -2.102 1.00 0.00 O ATOM 310 CB GLN A 27 8.057 -8.188 -2.076 1.00 0.00 C ATOM 311 CG GLN A 27 9.423 -8.842 -1.981 1.00 0.00 C ATOM 312 CD GLN A 27 9.338 -10.309 -1.615 1.00 0.00 C ATOM 313 OE1 GLN A 27 9.567 -10.689 -0.467 1.00 0.00 O ATOM 314 NE2 GLN A 27 9.005 -11.143 -2.593 1.00 0.00 N ATOM 0 H GLN A 27 7.882 -6.149 -0.328 1.00 0.00 H new ATOM 0 HA GLN A 27 8.879 -6.483 -3.096 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.515 -8.362 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.488 -8.668 -2.872 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.939 -8.738 -2.935 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.022 -8.319 -1.236 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.824 -10.784 -3.530 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.930 -12.143 -2.407 1.00 0.00 H new ATOM 323 N VAL A 28 6.666 -6.081 -4.194 1.00 0.00 N ATOM 324 CA VAL A 28 5.433 -5.633 -4.825 1.00 0.00 C ATOM 325 C VAL A 28 5.223 -6.326 -6.169 1.00 0.00 C ATOM 326 O VAL A 28 6.028 -6.178 -7.089 1.00 0.00 O ATOM 327 CB VAL A 28 5.425 -4.109 -5.063 1.00 0.00 C ATOM 328 CG1 VAL A 28 4.037 -3.647 -5.470 1.00 0.00 C ATOM 329 CG2 VAL A 28 5.907 -3.343 -3.835 1.00 0.00 C ATOM 0 H VAL A 28 7.423 -6.284 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 28 4.628 -5.892 -4.138 1.00 0.00 H new ATOM 0 HB VAL A 28 6.121 -3.896 -5.874 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.046 -2.570 -5.635 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.740 -4.152 -6.389 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.327 -3.887 -4.679 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.887 -2.273 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.253 -3.561 -2.990 1.00 0.00 H new ATOM 0 HG23 VAL A 28 6.926 -3.647 -3.593 1.00 0.00 H new ATOM 339 N ASN A 29 4.135 -7.074 -6.274 1.00 0.00 N ATOM 340 CA ASN A 29 3.806 -7.788 -7.501 1.00 0.00 C ATOM 341 C ASN A 29 2.327 -8.172 -7.528 1.00 0.00 C ATOM 342 O ASN A 29 1.935 -9.207 -6.987 1.00 0.00 O ATOM 343 CB ASN A 29 4.677 -9.038 -7.630 1.00 0.00 C ATOM 344 CG ASN A 29 5.398 -9.109 -8.962 1.00 0.00 C ATOM 345 OD1 ASN A 29 5.185 -10.033 -9.749 1.00 0.00 O ATOM 346 ND2 ASN A 29 6.259 -8.132 -9.223 1.00 0.00 N ATOM 0 H ASN A 29 3.460 -7.203 -5.520 1.00 0.00 H new ATOM 0 HA ASN A 29 4.003 -7.127 -8.345 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.410 -9.051 -6.823 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.054 -9.925 -7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.774 -8.128 -10.103 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.405 -7.386 -8.543 1.00 0.00 H new ATOM 353 N LEU A 30 1.510 -7.332 -8.159 1.00 0.00 N ATOM 354 CA LEU A 30 0.074 -7.585 -8.251 1.00 0.00 C ATOM 355 C LEU A 30 -0.226 -8.806 -9.126 1.00 0.00 C ATOM 356 O LEU A 30 -1.343 -9.322 -9.119 1.00 0.00 O ATOM 357 CB LEU A 30 -0.648 -6.347 -8.795 1.00 0.00 C ATOM 358 CG LEU A 30 -0.386 -6.035 -10.272 1.00 0.00 C ATOM 359 CD1 LEU A 30 -1.552 -6.501 -11.133 1.00 0.00 C ATOM 360 CD2 LEU A 30 -0.133 -4.545 -10.473 1.00 0.00 C ATOM 0 H LEU A 30 1.817 -6.472 -8.613 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.294 -7.799 -7.247 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.720 -6.480 -8.653 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.352 -5.483 -8.200 1.00 0.00 H new ATOM 0 HG LEU A 30 0.508 -6.577 -10.581 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.347 -6.271 -12.178 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.682 -7.577 -11.017 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.462 -5.989 -10.820 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.051 -4.346 -11.529 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.005 -3.980 -10.144 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.737 -4.242 -9.890 1.00 0.00 H new ATOM 372 N ASN A 31 0.777 -9.271 -9.871 1.00 0.00 N ATOM 373 CA ASN A 31 0.613 -10.436 -10.738 1.00 0.00 C ATOM 374 C ASN A 31 -0.461 -10.196 -11.795 1.00 0.00 C ATOM 375 O ASN A 31 -1.171 -11.161 -12.151 1.00 0.00 O ATOM 376 CB ASN A 31 0.262 -11.672 -9.904 1.00 0.00 C ATOM 377 CG ASN A 31 1.275 -12.789 -10.070 1.00 0.00 C ATOM 378 OD1 ASN A 31 2.304 -12.617 -10.724 1.00 0.00 O ATOM 379 ND2 ASN A 31 0.987 -13.941 -9.478 1.00 0.00 N ATOM 380 OXT ASN A 31 -0.579 -9.048 -12.264 1.00 0.00 O ATOM 0 H ASN A 31 1.710 -8.859 -9.891 1.00 0.00 H new ATOM 0 HA ASN A 31 1.559 -10.606 -11.251 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.203 -11.392 -8.852 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -0.725 -12.034 -10.193 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.630 -14.729 -9.555 1.00 0.00 H new ATOM 0 HD22 ASN A 31 0.122 -14.039 -8.946 1.00 0.00 H new TER 387 ASN A 31