USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 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 Set 1.1: A 13 SER OG : rot 160:sc= 0.855 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.729 K(o=0.13,f=-6.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -12:sc= 0.831 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 91:sc= 0.767 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.383 K(o=-0.38,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.382 20.262 -3.568 1.00 0.00 N ATOM 2 CA GLY A 1 8.968 18.925 -4.078 1.00 0.00 C ATOM 3 C GLY A 1 7.467 18.719 -4.019 1.00 0.00 C ATOM 4 O GLY A 1 6.930 18.302 -2.993 1.00 0.00 O ATOM 0 H1 GLY A 1 10.416 20.352 -3.630 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.935 21.006 -4.141 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.085 20.363 -2.577 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.307 18.812 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.461 18.148 -3.493 1.00 0.00 H new ATOM 10 N SER A 2 6.787 19.010 -5.123 1.00 0.00 N ATOM 11 CA SER A 2 5.339 18.853 -5.196 1.00 0.00 C ATOM 12 C SER A 2 4.956 17.875 -6.304 1.00 0.00 C ATOM 13 O SER A 2 3.959 18.067 -7.000 1.00 0.00 O ATOM 14 CB SER A 2 4.671 20.211 -5.433 1.00 0.00 C ATOM 15 OG SER A 2 3.919 20.613 -4.301 1.00 0.00 O ATOM 0 H SER A 2 7.216 19.356 -5.981 1.00 0.00 H new ATOM 0 HA SER A 2 4.989 18.449 -4.246 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.431 20.960 -5.654 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.019 20.152 -6.305 1.00 0.00 H new ATOM 0 HG SER A 2 3.504 21.483 -4.476 1.00 0.00 H new ATOM 21 N GLN A 3 5.759 16.829 -6.462 1.00 0.00 N ATOM 22 CA GLN A 3 5.511 15.821 -7.485 1.00 0.00 C ATOM 23 C GLN A 3 6.080 14.468 -7.066 1.00 0.00 C ATOM 24 O GLN A 3 7.125 14.397 -6.420 1.00 0.00 O ATOM 25 CB GLN A 3 6.128 16.256 -8.816 1.00 0.00 C ATOM 26 CG GLN A 3 5.898 15.268 -9.948 1.00 0.00 C ATOM 27 CD GLN A 3 5.189 15.893 -11.135 1.00 0.00 C ATOM 28 OE1 GLN A 3 4.085 16.419 -11.005 1.00 0.00 O ATOM 29 NE2 GLN A 3 5.824 15.839 -12.300 1.00 0.00 N ATOM 0 H GLN A 3 6.588 16.657 -5.894 1.00 0.00 H new ATOM 0 HA GLN A 3 4.433 15.719 -7.606 1.00 0.00 H new ATOM 0 HB2 GLN A 3 5.713 17.223 -9.100 1.00 0.00 H new ATOM 0 HB3 GLN A 3 7.200 16.397 -8.681 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.857 14.865 -10.274 1.00 0.00 H new ATOM 0 HG3 GLN A 3 5.309 14.429 -9.578 1.00 0.00 H new ATOM 0 HE21 GLN A 3 6.739 15.393 -12.362 1.00 0.00 H new ATOM 0 HE22 GLN A 3 5.397 16.244 -13.133 1.00 0.00 H new ATOM 38 N ILE A 4 5.381 13.398 -7.436 1.00 0.00 N ATOM 39 CA ILE A 4 5.802 12.052 -7.104 1.00 0.00 C ATOM 40 C ILE A 4 7.238 11.784 -7.549 1.00 0.00 C ATOM 41 O ILE A 4 7.740 12.413 -8.480 1.00 0.00 O ATOM 42 CB ILE A 4 4.851 11.022 -7.740 1.00 0.00 C ATOM 43 CG1 ILE A 4 4.942 9.699 -6.997 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.147 10.835 -9.225 1.00 0.00 C ATOM 45 CD1 ILE A 4 4.367 9.758 -5.600 1.00 0.00 C ATOM 0 H ILE A 4 4.514 13.445 -7.971 1.00 0.00 H new ATOM 0 HA ILE A 4 5.765 11.954 -6.019 1.00 0.00 H new ATOM 0 HB ILE A 4 3.832 11.400 -7.657 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.416 8.933 -7.567 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.987 9.393 -6.940 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.458 10.101 -9.644 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.024 11.786 -9.743 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.171 10.484 -9.350 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.464 8.782 -5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.909 10.501 -5.015 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.314 10.034 -5.651 1.00 0.00 H new ATOM 57 N THR A 5 7.890 10.851 -6.868 1.00 0.00 N ATOM 58 CA THR A 5 9.273 10.497 -7.179 1.00 0.00 C ATOM 59 C THR A 5 9.408 9.007 -7.509 1.00 0.00 C ATOM 60 O THR A 5 10.394 8.583 -8.112 1.00 0.00 O ATOM 61 CB THR A 5 10.185 10.914 -6.006 1.00 0.00 C ATOM 62 OG1 THR A 5 10.978 12.034 -6.374 1.00 0.00 O ATOM 63 CG2 THR A 5 11.124 9.828 -5.494 1.00 0.00 C ATOM 0 H THR A 5 7.485 10.324 -6.095 1.00 0.00 H new ATOM 0 HA THR A 5 9.588 11.039 -8.071 1.00 0.00 H new ATOM 0 HB THR A 5 9.493 11.145 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.551 12.290 -5.622 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.721 10.221 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.540 8.977 -5.144 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.784 9.508 -6.300 1.00 0.00 H new ATOM 71 N GLY A 6 8.410 8.226 -7.123 1.00 0.00 N ATOM 72 CA GLY A 6 8.430 6.801 -7.393 1.00 0.00 C ATOM 73 C GLY A 6 7.035 6.214 -7.461 1.00 0.00 C ATOM 74 O GLY A 6 6.501 5.984 -8.547 1.00 0.00 O ATOM 0 H GLY A 6 7.582 8.554 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.946 6.618 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.999 6.293 -6.614 1.00 0.00 H new ATOM 78 N THR A 7 6.433 5.996 -6.296 1.00 0.00 N ATOM 79 CA THR A 7 5.081 5.463 -6.216 1.00 0.00 C ATOM 80 C THR A 7 4.432 5.869 -4.890 1.00 0.00 C ATOM 81 O THR A 7 3.718 6.869 -4.821 1.00 0.00 O ATOM 82 CB THR A 7 5.087 3.938 -6.413 1.00 0.00 C ATOM 83 OG1 THR A 7 5.568 3.614 -7.709 1.00 0.00 O ATOM 84 CG2 THR A 7 3.719 3.303 -6.265 1.00 0.00 C ATOM 0 H THR A 7 6.865 6.182 -5.391 1.00 0.00 H new ATOM 0 HA THR A 7 4.481 5.888 -7.021 1.00 0.00 H new ATOM 0 HB THR A 7 5.735 3.545 -5.629 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.612 4.427 -8.254 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.799 2.227 -6.417 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.332 3.501 -5.265 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.040 3.724 -7.006 1.00 0.00 H new ATOM 92 N CYS A 8 4.650 5.068 -3.856 1.00 0.00 N ATOM 93 CA CYS A 8 4.056 5.320 -2.558 1.00 0.00 C ATOM 94 C CYS A 8 4.709 6.516 -1.859 1.00 0.00 C ATOM 95 O CYS A 8 5.892 6.466 -1.522 1.00 0.00 O ATOM 96 CB CYS A 8 4.223 4.095 -1.682 1.00 0.00 C ATOM 97 SG CYS A 8 3.694 2.541 -2.463 1.00 0.00 S ATOM 0 H CYS A 8 5.237 4.235 -3.895 1.00 0.00 H new ATOM 0 HA CYS A 8 3.001 5.545 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.271 4.007 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.654 4.239 -0.764 1.00 0.00 H new ATOM 102 N PRO A 9 3.956 7.619 -1.631 1.00 0.00 N ATOM 103 CA PRO A 9 4.505 8.807 -0.974 1.00 0.00 C ATOM 104 C PRO A 9 4.687 8.629 0.533 1.00 0.00 C ATOM 105 O PRO A 9 4.359 7.588 1.102 1.00 0.00 O ATOM 106 CB PRO A 9 3.472 9.898 -1.286 1.00 0.00 C ATOM 107 CG PRO A 9 2.190 9.182 -1.502 1.00 0.00 C ATOM 108 CD PRO A 9 2.532 7.804 -2.003 1.00 0.00 C ATOM 0 HA PRO A 9 5.507 9.041 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.391 10.608 -0.463 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.757 10.467 -2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.620 9.124 -0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.570 9.712 -2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.899 7.045 -1.542 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.390 7.726 -3.081 1.00 0.00 H new ATOM 116 N SER A 10 5.176 9.687 1.161 1.00 0.00 N ATOM 117 CA SER A 10 5.376 9.732 2.604 1.00 0.00 C ATOM 118 C SER A 10 4.110 9.381 3.340 1.00 0.00 C ATOM 119 O SER A 10 4.114 8.608 4.299 1.00 0.00 O ATOM 120 CB SER A 10 5.840 11.114 3.036 1.00 0.00 C ATOM 121 OG SER A 10 7.023 11.507 2.355 1.00 0.00 O ATOM 0 H SER A 10 5.448 10.545 0.682 1.00 0.00 H new ATOM 0 HA SER A 10 6.142 8.997 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.050 11.840 2.843 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.020 11.118 4.111 1.00 0.00 H new ATOM 0 HG SER A 10 7.292 12.400 2.655 1.00 0.00 H new ATOM 127 N GLY A 11 3.027 9.971 2.881 1.00 0.00 N ATOM 128 CA GLY A 11 1.735 9.743 3.485 1.00 0.00 C ATOM 129 C GLY A 11 1.481 8.270 3.680 1.00 0.00 C ATOM 130 O GLY A 11 0.858 7.869 4.659 1.00 0.00 O ATOM 0 H GLY A 11 3.018 10.614 2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.684 10.255 4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.955 10.170 2.855 1.00 0.00 H new ATOM 134 N CYS A 12 1.989 7.459 2.758 1.00 0.00 N ATOM 135 CA CYS A 12 1.834 6.020 2.852 1.00 0.00 C ATOM 136 C CYS A 12 2.720 5.452 3.947 1.00 0.00 C ATOM 137 O CYS A 12 2.338 4.497 4.617 1.00 0.00 O ATOM 138 CB CYS A 12 2.159 5.327 1.525 1.00 0.00 C ATOM 139 SG CYS A 12 0.758 5.146 0.363 1.00 0.00 S ATOM 0 H CYS A 12 2.510 7.777 1.941 1.00 0.00 H new ATOM 0 HA CYS A 12 0.789 5.828 3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.950 5.888 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.558 4.336 1.742 1.00 0.00 H new ATOM 144 N SER A 13 3.908 6.028 4.137 1.00 0.00 N ATOM 145 CA SER A 13 4.817 5.531 5.161 1.00 0.00 C ATOM 146 C SER A 13 4.193 5.780 6.508 1.00 0.00 C ATOM 147 O SER A 13 4.105 4.888 7.351 1.00 0.00 O ATOM 148 CB SER A 13 6.179 6.231 5.088 1.00 0.00 C ATOM 149 OG SER A 13 6.611 6.420 3.746 1.00 0.00 O ATOM 0 H SER A 13 4.256 6.825 3.604 1.00 0.00 H new ATOM 0 HA SER A 13 4.983 4.466 5.001 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.117 7.197 5.588 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.919 5.640 5.627 1.00 0.00 H new ATOM 0 HG SER A 13 7.290 7.126 3.717 1.00 0.00 H new ATOM 155 N GLY A 14 3.698 6.987 6.668 1.00 0.00 N ATOM 156 CA GLY A 14 3.004 7.324 7.891 1.00 0.00 C ATOM 157 C GLY A 14 1.559 6.869 7.878 1.00 0.00 C ATOM 158 O GLY A 14 1.208 5.885 8.528 1.00 0.00 O ATOM 0 H GLY A 14 3.761 7.739 5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.519 6.866 8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.041 8.403 8.041 1.00 0.00 H new ATOM 162 N ASP A 15 0.718 7.572 7.126 1.00 0.00 N ATOM 163 CA ASP A 15 -0.683 7.197 7.038 1.00 0.00 C ATOM 164 C ASP A 15 -0.874 6.111 6.000 1.00 0.00 C ATOM 165 O ASP A 15 -0.889 6.362 4.795 1.00 0.00 O ATOM 166 CB ASP A 15 -1.559 8.391 6.716 1.00 0.00 C ATOM 167 CG ASP A 15 -1.333 9.551 7.664 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.230 9.308 8.885 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.257 10.702 7.186 1.00 0.00 O ATOM 0 H ASP A 15 0.979 8.391 6.578 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.986 6.814 8.013 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.362 8.717 5.695 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.606 8.091 6.758 1.00 0.00 H new ATOM 174 N CYS A 16 -1.050 4.909 6.487 1.00 0.00 N ATOM 175 CA CYS A 16 -1.274 3.758 5.632 1.00 0.00 C ATOM 176 C CYS A 16 -2.705 3.717 5.111 1.00 0.00 C ATOM 177 O CYS A 16 -3.519 2.943 5.613 1.00 0.00 O ATOM 178 CB CYS A 16 -0.919 2.457 6.360 1.00 0.00 C ATOM 179 SG CYS A 16 -0.742 1.015 5.254 1.00 0.00 S ATOM 0 H CYS A 16 -1.043 4.695 7.484 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.614 3.857 4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.013 2.600 6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.691 2.243 7.099 1.00 0.00 H new ATOM 184 N TYR A 17 -3.023 4.523 4.099 1.00 0.00 N ATOM 185 CA TYR A 17 -4.366 4.500 3.558 1.00 0.00 C ATOM 186 C TYR A 17 -4.566 3.220 2.756 1.00 0.00 C ATOM 187 O TYR A 17 -3.599 2.567 2.364 1.00 0.00 O ATOM 188 CB TYR A 17 -4.682 5.739 2.719 1.00 0.00 C ATOM 189 CG TYR A 17 -3.577 6.220 1.818 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.640 7.147 2.247 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.502 5.766 0.520 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.651 7.600 1.396 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.526 6.211 -0.341 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.598 7.130 0.100 1.00 0.00 C ATOM 195 OH TYR A 17 -0.622 7.582 -0.758 1.00 0.00 O ATOM 0 H TYR A 17 -2.384 5.180 3.652 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.067 4.517 4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.558 5.526 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.955 6.551 3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.684 7.520 3.260 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.226 5.045 0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.923 8.318 1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.487 5.843 -1.356 1.00 0.00 H new ATOM 0 HH TYR A 17 0.161 6.995 -0.702 1.00 0.00 H new ATOM 205 N PRO A 18 -5.821 2.817 2.547 1.00 0.00 N ATOM 206 CA PRO A 18 -6.147 1.576 1.840 1.00 0.00 C ATOM 207 C PRO A 18 -5.497 1.424 0.476 1.00 0.00 C ATOM 208 O PRO A 18 -5.050 0.331 0.126 1.00 0.00 O ATOM 209 CB PRO A 18 -7.670 1.629 1.715 1.00 0.00 C ATOM 210 CG PRO A 18 -8.107 2.474 2.860 1.00 0.00 C ATOM 211 CD PRO A 18 -7.031 3.510 3.029 1.00 0.00 C ATOM 0 HA PRO A 18 -5.766 0.714 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.976 2.062 0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.108 0.632 1.767 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.072 2.940 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.224 1.878 3.765 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.240 4.407 2.447 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.930 3.821 4.069 1.00 0.00 H new ATOM 219 N GLU A 19 -5.471 2.481 -0.319 1.00 0.00 N ATOM 220 CA GLU A 19 -4.901 2.369 -1.655 1.00 0.00 C ATOM 221 C GLU A 19 -3.379 2.285 -1.633 1.00 0.00 C ATOM 222 O GLU A 19 -2.760 2.130 -2.686 1.00 0.00 O ATOM 223 CB GLU A 19 -5.347 3.526 -2.557 1.00 0.00 C ATOM 224 CG GLU A 19 -6.776 3.393 -3.060 1.00 0.00 C ATOM 225 CD GLU A 19 -6.886 2.503 -4.281 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.662 3.005 -5.403 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.196 1.304 -4.117 1.00 0.00 O ATOM 0 H GLU A 19 -5.827 3.405 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.282 1.435 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.250 4.462 -2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.674 3.588 -3.412 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.401 2.989 -2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.166 4.382 -3.300 1.00 0.00 H new ATOM 234 N CYS A 20 -2.761 2.376 -0.454 1.00 0.00 N ATOM 235 CA CYS A 20 -1.306 2.288 -0.399 1.00 0.00 C ATOM 236 C CYS A 20 -0.849 0.873 -0.798 1.00 0.00 C ATOM 237 O CYS A 20 -1.254 -0.100 -0.163 1.00 0.00 O ATOM 238 CB CYS A 20 -0.807 2.593 1.023 1.00 0.00 C ATOM 239 SG CYS A 20 -0.758 4.364 1.472 1.00 0.00 S ATOM 0 H CYS A 20 -3.227 2.506 0.444 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.890 3.018 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.448 2.073 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.195 2.179 1.135 1.00 0.00 H new ATOM 244 N PRO A 21 0.004 0.717 -1.838 1.00 0.00 N ATOM 245 CA PRO A 21 0.487 -0.611 -2.257 1.00 0.00 C ATOM 246 C PRO A 21 1.043 -1.446 -1.093 1.00 0.00 C ATOM 247 O PRO A 21 1.722 -0.920 -0.217 1.00 0.00 O ATOM 248 CB PRO A 21 1.613 -0.281 -3.234 1.00 0.00 C ATOM 249 CG PRO A 21 1.238 1.036 -3.807 1.00 0.00 C ATOM 250 CD PRO A 21 0.535 1.791 -2.709 1.00 0.00 C ATOM 0 HA PRO A 21 -0.320 -1.211 -2.677 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.577 -0.233 -2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.699 -1.041 -4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.121 1.577 -4.147 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.587 0.912 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.220 2.444 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.263 2.421 -3.102 1.00 0.00 H new ATOM 258 N PRO A 22 0.763 -2.764 -1.059 1.00 0.00 N ATOM 259 CA PRO A 22 1.241 -3.654 0.001 1.00 0.00 C ATOM 260 C PRO A 22 2.706 -3.445 0.384 1.00 0.00 C ATOM 261 O PRO A 22 3.574 -3.243 -0.466 1.00 0.00 O ATOM 262 CB PRO A 22 1.071 -5.038 -0.607 1.00 0.00 C ATOM 263 CG PRO A 22 -0.100 -4.903 -1.504 1.00 0.00 C ATOM 264 CD PRO A 22 -0.058 -3.496 -2.041 1.00 0.00 C ATOM 0 HA PRO A 22 0.690 -3.479 0.925 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.961 -5.342 -1.158 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.899 -5.792 0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.055 -5.630 -2.314 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.028 -5.085 -0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.385 -3.462 -3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.058 -3.070 -2.122 1.00 0.00 H new ATOM 272 N GLY A 23 2.951 -3.524 1.682 1.00 0.00 N ATOM 273 CA GLY A 23 4.304 -3.375 2.223 1.00 0.00 C ATOM 274 C GLY A 23 4.929 -2.018 1.939 1.00 0.00 C ATOM 275 O GLY A 23 6.134 -1.833 2.116 1.00 0.00 O ATOM 0 H GLY A 23 2.233 -3.691 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.274 -3.533 3.301 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.941 -4.154 1.804 1.00 0.00 H new ATOM 279 N CYS A 24 4.107 -1.067 1.523 1.00 0.00 N ATOM 280 CA CYS A 24 4.602 0.275 1.248 1.00 0.00 C ATOM 281 C CYS A 24 4.668 1.102 2.527 1.00 0.00 C ATOM 282 O CYS A 24 5.612 1.865 2.732 1.00 0.00 O ATOM 283 CB CYS A 24 3.783 0.983 0.169 1.00 0.00 C ATOM 284 SG CYS A 24 4.667 1.097 -1.424 1.00 0.00 S ATOM 0 H CYS A 24 3.107 -1.195 1.370 1.00 0.00 H new ATOM 0 HA CYS A 24 5.614 0.172 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.844 0.449 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.528 1.986 0.511 1.00 0.00 H new ATOM 289 N CYS A 25 3.661 0.955 3.385 1.00 0.00 N ATOM 290 CA CYS A 25 3.610 1.693 4.631 1.00 0.00 C ATOM 291 C CYS A 25 4.300 0.948 5.758 1.00 0.00 C ATOM 292 O CYS A 25 4.324 -0.283 5.785 1.00 0.00 O ATOM 293 CB CYS A 25 2.162 1.948 5.017 1.00 0.00 C ATOM 294 SG CYS A 25 1.206 0.452 5.446 1.00 0.00 S ATOM 0 H CYS A 25 2.871 0.328 3.234 1.00 0.00 H new ATOM 0 HA CYS A 25 4.134 2.636 4.476 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.142 2.630 5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.665 2.455 4.190 1.00 0.00 H new ATOM 299 N GLY A 26 4.854 1.705 6.696 1.00 0.00 N ATOM 300 CA GLY A 26 5.531 1.102 7.830 1.00 0.00 C ATOM 301 C GLY A 26 6.896 0.546 7.485 1.00 0.00 C ATOM 302 O GLY A 26 7.101 -0.668 7.492 1.00 0.00 O ATOM 0 H GLY A 26 4.847 2.725 6.693 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.638 1.847 8.619 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.910 0.301 8.231 1.00 0.00 H new ATOM 306 N GLN A 27 7.838 1.436 7.193 1.00 0.00 N ATOM 307 CA GLN A 27 9.194 1.026 6.856 1.00 0.00 C ATOM 308 C GLN A 27 10.207 1.577 7.855 1.00 0.00 C ATOM 309 O GLN A 27 11.287 1.015 8.033 1.00 0.00 O ATOM 310 CB GLN A 27 9.543 1.460 5.427 1.00 0.00 C ATOM 311 CG GLN A 27 9.832 2.948 5.270 1.00 0.00 C ATOM 312 CD GLN A 27 8.601 3.744 4.887 1.00 0.00 C ATOM 313 OE1 GLN A 27 7.474 3.353 5.194 1.00 0.00 O ATOM 314 NE2 GLN A 27 8.810 4.869 4.211 1.00 0.00 N ATOM 0 H GLN A 27 7.687 2.445 7.183 1.00 0.00 H new ATOM 0 HA GLN A 27 9.241 -0.062 6.909 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.414 0.897 5.092 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.717 1.192 4.768 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.235 3.337 6.205 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.601 3.087 4.510 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.761 5.155 3.978 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.019 5.447 3.925 1.00 0.00 H new ATOM 323 N VAL A 28 9.839 2.671 8.505 1.00 0.00 N ATOM 324 CA VAL A 28 10.694 3.323 9.498 1.00 0.00 C ATOM 325 C VAL A 28 9.856 4.024 10.567 1.00 0.00 C ATOM 326 O VAL A 28 9.520 5.201 10.428 1.00 0.00 O ATOM 327 CB VAL A 28 11.629 4.374 8.857 1.00 0.00 C ATOM 328 CG1 VAL A 28 12.622 4.900 9.883 1.00 0.00 C ATOM 329 CG2 VAL A 28 12.359 3.813 7.643 1.00 0.00 C ATOM 0 H VAL A 28 8.942 3.135 8.363 1.00 0.00 H new ATOM 0 HA VAL A 28 11.296 2.533 9.947 1.00 0.00 H new ATOM 0 HB VAL A 28 11.008 5.201 8.513 1.00 0.00 H new ATOM 0 HG11 VAL A 28 13.272 5.639 9.415 1.00 0.00 H new ATOM 0 HG12 VAL A 28 12.081 5.364 10.708 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.225 4.075 10.262 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.006 4.582 7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 28 12.962 2.956 7.945 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.632 3.499 6.894 1.00 0.00 H new ATOM 339 N ASN A 29 9.524 3.303 11.633 1.00 0.00 N ATOM 340 CA ASN A 29 8.727 3.868 12.723 1.00 0.00 C ATOM 341 C ASN A 29 7.380 4.372 12.212 1.00 0.00 C ATOM 342 O ASN A 29 7.254 5.523 11.794 1.00 0.00 O ATOM 343 CB ASN A 29 9.487 5.013 13.402 1.00 0.00 C ATOM 344 CG ASN A 29 8.830 5.462 14.694 1.00 0.00 C ATOM 345 OD1 ASN A 29 8.109 6.459 14.724 1.00 0.00 O ATOM 346 ND2 ASN A 29 9.079 4.727 15.772 1.00 0.00 N ATOM 0 H ASN A 29 9.792 2.328 11.768 1.00 0.00 H new ATOM 0 HA ASN A 29 8.547 3.077 13.451 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.508 4.694 13.610 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.550 5.859 12.717 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.666 4.982 16.669 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.683 3.908 15.702 1.00 0.00 H new ATOM 353 N LEU A 30 6.374 3.503 12.250 1.00 0.00 N ATOM 354 CA LEU A 30 5.037 3.861 11.789 1.00 0.00 C ATOM 355 C LEU A 30 4.256 4.585 12.882 1.00 0.00 C ATOM 356 O LEU A 30 3.827 5.724 12.701 1.00 0.00 O ATOM 357 CB LEU A 30 4.273 2.612 11.344 1.00 0.00 C ATOM 358 CG LEU A 30 2.913 2.877 10.696 1.00 0.00 C ATOM 359 CD1 LEU A 30 3.029 2.870 9.179 1.00 0.00 C ATOM 360 CD2 LEU A 30 1.894 1.847 11.158 1.00 0.00 C ATOM 0 H LEU A 30 6.459 2.547 12.595 1.00 0.00 H new ATOM 0 HA LEU A 30 5.145 4.534 10.939 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.892 2.059 10.638 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.125 1.968 12.211 1.00 0.00 H new ATOM 0 HG LEU A 30 2.572 3.864 11.007 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.050 3.060 8.738 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.726 3.646 8.864 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.394 1.898 8.846 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.932 2.050 10.687 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.232 0.850 10.877 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.787 1.902 12.241 1.00 0.00 H new ATOM 372 N ASN A 31 4.074 3.915 14.016 1.00 0.00 N ATOM 373 CA ASN A 31 3.343 4.493 15.138 1.00 0.00 C ATOM 374 C ASN A 31 1.921 4.866 14.728 1.00 0.00 C ATOM 375 O ASN A 31 1.022 4.012 14.874 1.00 0.00 O ATOM 376 CB ASN A 31 4.075 5.728 15.672 1.00 0.00 C ATOM 377 CG ASN A 31 4.258 5.685 17.176 1.00 0.00 C ATOM 378 OD1 ASN A 31 3.990 4.670 17.819 1.00 0.00 O ATOM 379 ND2 ASN A 31 4.715 6.793 17.748 1.00 0.00 N ATOM 380 OXT ASN A 31 1.719 6.008 14.265 1.00 0.00 O ATOM 0 H ASN A 31 4.423 2.971 14.182 1.00 0.00 H new ATOM 0 HA ASN A 31 3.289 3.743 15.928 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.051 5.805 15.192 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.516 6.624 15.402 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.856 6.825 18.758 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.925 7.612 17.178 1.00 0.00 H new TER 387 ASN A 31