USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 206 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 5 HIS : no HD1:sc= -6.08! C(o=-20!,f=-18!) USER MOD Set 1.2: A 7 CYS SG : rot -39:sc= -2.28! USER MOD Set 1.3: A 9 CYS SG : rot -91:sc= 0.409 USER MOD Set 1.4: A 11 CYS SG : rot 177:sc= 0.12 USER MOD Set 1.5: A 14 CYS SG : rot 115:sc= -4.25! USER MOD Set 1.6: A 20 CYS SG : rot -55:sc= 0.668 USER MOD Set 1.7: A 21 GLN : amide:sc= -0.785 K(o=-20,f=-18) USER MOD Set 1.8: A 24 CYS SG : rot 160:sc= -5.24! USER MOD Set 1.9: A 26 CYS SG : rot 170:sc= 0.306 USER MOD Set 1.10: A 30 CYS SG : rot 167:sc= 0.904 USER MOD Set 1.11: A 36 CYS SG : rot 87:sc= -2.39! USER MOD Set 1.12: A 38 CYS SG : rot -172:sc= -1.66! USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 18:sc= 0.485! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0901 X(o=-0.09,f=-0.079) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -50:sc= 0.553 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.079) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 7.176 2.889 -5.503 1.00 0.00 N ATOM 50 CA GLY A 4 6.210 2.969 -4.372 1.00 0.00 C ATOM 51 C GLY A 4 6.702 3.985 -3.342 1.00 0.00 C ATOM 52 O GLY A 4 7.462 4.879 -3.654 1.00 0.00 O ATOM 0 HA2 GLY A 4 5.226 3.259 -4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.099 1.990 -3.906 1.00 0.00 H new ATOM 56 N HIS A 5 6.271 3.861 -2.114 1.00 0.00 N ATOM 57 CA HIS A 5 6.718 4.831 -1.073 1.00 0.00 C ATOM 58 C HIS A 5 6.501 4.239 0.323 1.00 0.00 C ATOM 59 O HIS A 5 7.278 3.428 0.786 1.00 0.00 O ATOM 60 CB HIS A 5 5.858 6.087 -1.281 1.00 0.00 C ATOM 61 CG HIS A 5 4.504 5.717 -1.839 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.713 4.719 -1.288 1.00 0.00 N ATOM 63 CD2 HIS A 5 3.799 6.203 -2.907 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.589 4.644 -2.026 1.00 0.00 C ATOM 65 NE2 HIS A 5 2.591 5.527 -3.023 1.00 0.00 N ATOM 0 H HIS A 5 5.633 3.135 -1.789 1.00 0.00 H new ATOM 0 HA HIS A 5 7.780 5.064 -1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.736 6.612 -0.334 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.363 6.772 -1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.132 6.994 -3.562 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.783 3.951 -1.833 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.862 5.675 -3.721 1.00 0.00 H new ATOM 73 N GLU A 6 5.454 4.633 0.996 1.00 0.00 N ATOM 74 CA GLU A 6 5.202 4.079 2.357 1.00 0.00 C ATOM 75 C GLU A 6 3.758 3.587 2.470 1.00 0.00 C ATOM 76 O GLU A 6 2.840 4.362 2.655 1.00 0.00 O ATOM 77 CB GLU A 6 5.455 5.244 3.317 1.00 0.00 C ATOM 78 CG GLU A 6 4.622 6.454 2.892 1.00 0.00 C ATOM 79 CD GLU A 6 5.554 7.619 2.551 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.412 7.921 3.363 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.393 8.188 1.484 1.00 0.00 O ATOM 0 H GLU A 6 4.766 5.310 0.665 1.00 0.00 H new ATOM 0 HA GLU A 6 5.843 3.226 2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.196 4.952 4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.514 5.502 3.319 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.007 6.201 2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.942 6.741 3.694 1.00 0.00 H new ATOM 88 N CYS A 7 3.548 2.301 2.368 1.00 0.00 N ATOM 89 CA CYS A 7 2.199 1.754 2.475 1.00 0.00 C ATOM 90 C CYS A 7 1.763 1.768 3.926 1.00 0.00 C ATOM 91 O CYS A 7 1.942 0.819 4.663 1.00 0.00 O ATOM 92 CB CYS A 7 2.306 0.321 1.907 1.00 0.00 C ATOM 93 SG CYS A 7 1.155 -0.815 2.697 1.00 0.00 S ATOM 0 H CYS A 7 4.280 1.608 2.212 1.00 0.00 H new ATOM 0 HA CYS A 7 1.452 2.329 1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.113 0.342 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.324 -0.045 2.041 1.00 0.00 H new ATOM 0 HG CYS A 7 1.095 -0.557 3.970 1.00 0.00 H new ATOM 98 N GLN A 8 1.121 2.816 4.326 1.00 0.00 N ATOM 99 CA GLN A 8 0.589 2.847 5.697 1.00 0.00 C ATOM 100 C GLN A 8 -0.786 2.192 5.609 1.00 0.00 C ATOM 101 O GLN A 8 -1.642 2.377 6.450 1.00 0.00 O ATOM 102 CB GLN A 8 0.480 4.328 6.069 1.00 0.00 C ATOM 103 CG GLN A 8 1.158 4.567 7.420 1.00 0.00 C ATOM 104 CD GLN A 8 2.635 4.896 7.199 1.00 0.00 C ATOM 105 OE1 GLN A 8 2.979 6.022 6.899 1.00 0.00 O ATOM 106 NE2 GLN A 8 3.528 3.955 7.334 1.00 0.00 N ATOM 0 H GLN A 8 0.943 3.648 3.764 1.00 0.00 H new ATOM 0 HA GLN A 8 1.197 2.332 6.441 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.950 4.942 5.301 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.568 4.625 6.118 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.667 5.386 7.945 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.062 3.682 8.049 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.239 3.010 7.586 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.516 4.164 7.188 1.00 0.00 H new ATOM 115 N CYS A 9 -0.997 1.434 4.550 1.00 0.00 N ATOM 116 CA CYS A 9 -2.292 0.770 4.337 1.00 0.00 C ATOM 117 C CYS A 9 -2.699 -0.090 5.516 1.00 0.00 C ATOM 118 O CYS A 9 -1.952 -0.906 6.019 1.00 0.00 O ATOM 119 CB CYS A 9 -2.049 -0.086 3.112 1.00 0.00 C ATOM 120 SG CYS A 9 -1.707 0.980 1.679 1.00 0.00 S ATOM 0 H CYS A 9 -0.303 1.257 3.824 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.104 1.487 4.217 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.209 -0.758 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.920 -0.710 2.914 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.820 1.248 1.062 1.00 0.00 H new ATOM 125 N GLN A 10 -3.916 0.070 5.917 1.00 0.00 N ATOM 126 CA GLN A 10 -4.467 -0.742 7.025 1.00 0.00 C ATOM 127 C GLN A 10 -5.493 -1.695 6.424 1.00 0.00 C ATOM 128 O GLN A 10 -6.273 -2.315 7.120 1.00 0.00 O ATOM 129 CB GLN A 10 -5.137 0.256 7.972 1.00 0.00 C ATOM 130 CG GLN A 10 -5.131 -0.309 9.394 1.00 0.00 C ATOM 131 CD GLN A 10 -6.266 0.324 10.202 1.00 0.00 C ATOM 132 OE1 GLN A 10 -7.426 0.067 9.945 1.00 0.00 O ATOM 133 NE2 GLN A 10 -5.981 1.145 11.175 1.00 0.00 N ATOM 0 H GLN A 10 -4.569 0.744 5.516 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.717 -1.326 7.557 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.609 1.209 7.946 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.160 0.449 7.650 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.251 -1.392 9.366 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.173 -0.106 9.873 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.008 1.361 11.391 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.731 1.571 11.719 1.00 0.00 H new ATOM 142 N CYS A 11 -5.496 -1.802 5.117 1.00 0.00 N ATOM 143 CA CYS A 11 -6.451 -2.690 4.431 1.00 0.00 C ATOM 144 C CYS A 11 -6.348 -4.121 4.967 1.00 0.00 C ATOM 145 O CYS A 11 -5.927 -4.355 6.082 1.00 0.00 O ATOM 146 CB CYS A 11 -6.008 -2.628 2.974 1.00 0.00 C ATOM 147 SG CYS A 11 -5.951 -0.907 2.407 1.00 0.00 S ATOM 0 H CYS A 11 -4.861 -1.298 4.498 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.489 -2.390 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.025 -3.087 2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.697 -3.200 2.353 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.514 -0.867 1.183 1.00 0.00 H new ATOM 152 N GLY A 12 -6.724 -5.081 4.170 1.00 0.00 N ATOM 153 CA GLY A 12 -6.648 -6.499 4.611 1.00 0.00 C ATOM 154 C GLY A 12 -5.526 -7.189 3.844 1.00 0.00 C ATOM 155 O GLY A 12 -4.960 -8.168 4.288 1.00 0.00 O ATOM 0 H GLY A 12 -7.083 -4.942 3.225 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.461 -6.552 5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.597 -7.003 4.428 1.00 0.00 H new ATOM 159 N SER A 13 -5.188 -6.669 2.696 1.00 0.00 N ATOM 160 CA SER A 13 -4.087 -7.278 1.899 1.00 0.00 C ATOM 161 C SER A 13 -2.808 -6.470 2.101 1.00 0.00 C ATOM 162 O SER A 13 -1.775 -6.757 1.528 1.00 0.00 O ATOM 163 CB SER A 13 -4.550 -7.210 0.444 1.00 0.00 C ATOM 164 OG SER A 13 -3.420 -7.040 -0.401 1.00 0.00 O ATOM 0 H SER A 13 -5.627 -5.849 2.276 1.00 0.00 H new ATOM 0 HA SER A 13 -3.874 -8.305 2.196 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.084 -8.122 0.177 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.246 -6.382 0.310 1.00 0.00 H new ATOM 0 HG SER A 13 -2.606 -7.285 0.088 1.00 0.00 H new ATOM 170 N CYS A 14 -2.876 -5.462 2.921 1.00 0.00 N ATOM 171 CA CYS A 14 -1.695 -4.623 3.187 1.00 0.00 C ATOM 172 C CYS A 14 -1.127 -4.964 4.548 1.00 0.00 C ATOM 173 O CYS A 14 0.066 -4.942 4.781 1.00 0.00 O ATOM 174 CB CYS A 14 -2.251 -3.215 3.169 1.00 0.00 C ATOM 175 SG CYS A 14 -2.133 -2.554 1.492 1.00 0.00 S ATOM 0 H CYS A 14 -3.719 -5.185 3.424 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.887 -4.760 2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.289 -3.217 3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.696 -2.583 3.862 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.327 -2.345 1.023 1.00 0.00 H new ATOM 180 N LYS A 15 -1.995 -5.287 5.434 1.00 0.00 N ATOM 181 CA LYS A 15 -1.569 -5.658 6.815 1.00 0.00 C ATOM 182 C LYS A 15 -0.770 -6.964 6.775 1.00 0.00 C ATOM 183 O LYS A 15 0.187 -7.141 7.503 1.00 0.00 O ATOM 184 CB LYS A 15 -2.868 -5.842 7.601 1.00 0.00 C ATOM 185 CG LYS A 15 -3.601 -7.089 7.100 1.00 0.00 C ATOM 186 CD LYS A 15 -4.958 -7.197 7.796 1.00 0.00 C ATOM 187 CE LYS A 15 -4.762 -7.130 9.313 1.00 0.00 C ATOM 188 NZ LYS A 15 -6.139 -7.136 9.880 1.00 0.00 N ATOM 0 H LYS A 15 -3.002 -5.315 5.273 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.930 -4.903 7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.650 -5.939 8.665 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.503 -4.964 7.484 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.738 -7.034 6.020 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.005 -7.979 7.301 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.612 -6.389 7.467 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.445 -8.133 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.183 -7.980 9.674 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.220 -6.229 9.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.087 -7.092 10.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.665 -6.312 9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.628 -8.008 9.595 1.00 0.00 H new ATOM 202 N ASN A 16 -1.153 -7.877 5.923 1.00 0.00 N ATOM 203 CA ASN A 16 -0.411 -9.167 5.827 1.00 0.00 C ATOM 204 C ASN A 16 0.784 -9.010 4.884 1.00 0.00 C ATOM 205 O ASN A 16 1.923 -9.157 5.281 1.00 0.00 O ATOM 206 CB ASN A 16 -1.418 -10.167 5.256 1.00 0.00 C ATOM 207 CG ASN A 16 -2.428 -10.546 6.340 1.00 0.00 C ATOM 208 OD1 ASN A 16 -2.086 -11.204 7.303 1.00 0.00 O ATOM 209 ND2 ASN A 16 -3.669 -10.157 6.224 1.00 0.00 N ATOM 0 H ASN A 16 -1.947 -7.785 5.290 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.020 -9.494 6.791 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.933 -9.732 4.399 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.900 -11.057 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.350 -10.405 6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.957 -9.605 5.416 1.00 0.00 H new ATOM 216 N ASN A 17 0.535 -8.706 3.640 1.00 0.00 N ATOM 217 CA ASN A 17 1.661 -8.530 2.679 1.00 0.00 C ATOM 218 C ASN A 17 2.544 -7.365 3.130 1.00 0.00 C ATOM 219 O ASN A 17 2.336 -6.231 2.745 1.00 0.00 O ATOM 220 CB ASN A 17 0.996 -8.215 1.338 1.00 0.00 C ATOM 221 CG ASN A 17 1.288 -9.341 0.345 1.00 0.00 C ATOM 222 OD1 ASN A 17 0.465 -10.210 0.135 1.00 0.00 O ATOM 223 ND2 ASN A 17 2.432 -9.362 -0.283 1.00 0.00 N ATOM 0 H ASN A 17 -0.397 -8.572 3.248 1.00 0.00 H new ATOM 0 HA ASN A 17 2.298 -9.412 2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.080 -8.104 1.471 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.369 -7.267 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.634 -10.107 -0.949 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.124 -8.633 -0.108 1.00 0.00 H new ATOM 230 N GLU A 18 3.520 -7.631 3.952 1.00 0.00 N ATOM 231 CA GLU A 18 4.404 -6.534 4.437 1.00 0.00 C ATOM 232 C GLU A 18 5.577 -6.326 3.483 1.00 0.00 C ATOM 233 O GLU A 18 6.468 -5.541 3.740 1.00 0.00 O ATOM 234 CB GLU A 18 4.902 -7.003 5.801 1.00 0.00 C ATOM 235 CG GLU A 18 5.735 -8.274 5.631 1.00 0.00 C ATOM 236 CD GLU A 18 5.324 -9.300 6.690 1.00 0.00 C ATOM 237 OE1 GLU A 18 4.248 -9.151 7.245 1.00 0.00 O ATOM 238 OE2 GLU A 18 6.093 -10.216 6.927 1.00 0.00 O ATOM 0 H GLU A 18 3.744 -8.560 4.309 1.00 0.00 H new ATOM 0 HA GLU A 18 3.877 -5.582 4.497 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.502 -6.222 6.269 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.057 -7.195 6.462 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.588 -8.687 4.633 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.796 -8.042 5.727 1.00 0.00 H new ATOM 245 N GLN A 19 5.581 -7.019 2.387 1.00 0.00 N ATOM 246 CA GLN A 19 6.698 -6.857 1.413 1.00 0.00 C ATOM 247 C GLN A 19 6.496 -5.587 0.589 1.00 0.00 C ATOM 248 O GLN A 19 7.262 -5.282 -0.303 1.00 0.00 O ATOM 249 CB GLN A 19 6.639 -8.097 0.519 1.00 0.00 C ATOM 250 CG GLN A 19 6.753 -9.357 1.377 1.00 0.00 C ATOM 251 CD GLN A 19 5.870 -10.459 0.786 1.00 0.00 C ATOM 252 OE1 GLN A 19 4.790 -10.717 1.277 1.00 0.00 O ATOM 253 NE2 GLN A 19 6.287 -11.124 -0.257 1.00 0.00 N ATOM 0 H GLN A 19 4.862 -7.691 2.119 1.00 0.00 H new ATOM 0 HA GLN A 19 7.665 -6.765 1.908 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.703 -8.110 -0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.447 -8.069 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.790 -9.690 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.447 -9.141 2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.194 -10.908 -0.670 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.706 -11.860 -0.659 1.00 0.00 H new ATOM 262 N CYS A 20 5.465 -4.852 0.879 1.00 0.00 N ATOM 263 CA CYS A 20 5.195 -3.608 0.124 1.00 0.00 C ATOM 264 C CYS A 20 4.845 -2.471 1.084 1.00 0.00 C ATOM 265 O CYS A 20 4.177 -1.525 0.718 1.00 0.00 O ATOM 266 CB CYS A 20 3.991 -3.953 -0.739 1.00 0.00 C ATOM 267 SG CYS A 20 2.582 -4.358 0.321 1.00 0.00 S ATOM 0 H CYS A 20 4.792 -5.064 1.615 1.00 0.00 H new ATOM 0 HA CYS A 20 6.053 -3.277 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.742 -3.112 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.226 -4.797 -1.388 1.00 0.00 H new ATOM 0 HG CYS A 20 2.919 -5.303 1.148 1.00 0.00 H new ATOM 272 N GLN A 21 5.280 -2.551 2.311 1.00 0.00 N ATOM 273 CA GLN A 21 4.953 -1.465 3.279 1.00 0.00 C ATOM 274 C GLN A 21 5.845 -0.248 3.032 1.00 0.00 C ATOM 275 O GLN A 21 5.779 0.739 3.736 1.00 0.00 O ATOM 276 CB GLN A 21 5.224 -2.058 4.664 1.00 0.00 C ATOM 277 CG GLN A 21 4.530 -3.415 4.792 1.00 0.00 C ATOM 278 CD GLN A 21 3.209 -3.247 5.545 1.00 0.00 C ATOM 279 OE1 GLN A 21 2.896 -4.020 6.428 1.00 0.00 O ATOM 280 NE2 GLN A 21 2.417 -2.259 5.232 1.00 0.00 N ATOM 0 H GLN A 21 5.844 -3.315 2.684 1.00 0.00 H new ATOM 0 HA GLN A 21 3.921 -1.128 3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.297 -2.172 4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 21 4.862 -1.380 5.437 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.346 -3.835 3.803 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.175 -4.116 5.321 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.680 -1.610 4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.535 -2.136 5.729 1.00 0.00 H new ATOM 289 N LYS A 22 6.674 -0.315 2.033 1.00 0.00 N ATOM 290 CA LYS A 22 7.573 0.834 1.725 1.00 0.00 C ATOM 291 C LYS A 22 7.764 0.958 0.211 1.00 0.00 C ATOM 292 O LYS A 22 8.610 1.691 -0.261 1.00 0.00 O ATOM 293 CB LYS A 22 8.899 0.498 2.407 1.00 0.00 C ATOM 294 CG LYS A 22 9.500 -0.754 1.766 1.00 0.00 C ATOM 295 CD LYS A 22 10.921 -0.453 1.289 1.00 0.00 C ATOM 296 CE LYS A 22 11.757 -1.734 1.336 1.00 0.00 C ATOM 297 NZ LYS A 22 12.381 -1.735 2.687 1.00 0.00 N ATOM 0 H LYS A 22 6.771 -1.118 1.412 1.00 0.00 H new ATOM 0 HA LYS A 22 7.167 1.783 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.591 1.335 2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.740 0.333 3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.513 -1.573 2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.884 -1.077 0.926 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.899 -0.057 0.274 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.373 0.312 1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.135 -2.617 1.187 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.514 -1.741 0.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.971 -2.584 2.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.972 -0.886 2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.637 -1.735 3.413 1.00 0.00 H new ATOM 311 N SER A 23 6.981 0.246 -0.552 1.00 0.00 N ATOM 312 CA SER A 23 7.111 0.320 -2.035 1.00 0.00 C ATOM 313 C SER A 23 5.748 0.096 -2.689 1.00 0.00 C ATOM 314 O SER A 23 5.652 -0.354 -3.815 1.00 0.00 O ATOM 315 CB SER A 23 8.076 -0.806 -2.406 1.00 0.00 C ATOM 316 OG SER A 23 9.245 -0.249 -2.990 1.00 0.00 O ATOM 0 H SER A 23 6.255 -0.385 -0.212 1.00 0.00 H new ATOM 0 HA SER A 23 7.473 1.291 -2.373 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.338 -1.383 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.599 -1.494 -3.104 1.00 0.00 H new ATOM 0 HG SER A 23 9.867 -0.968 -3.227 1.00 0.00 H new ATOM 322 N CYS A 24 4.692 0.395 -1.987 1.00 0.00 N ATOM 323 CA CYS A 24 3.339 0.196 -2.543 1.00 0.00 C ATOM 324 C CYS A 24 2.996 1.380 -3.462 1.00 0.00 C ATOM 325 O CYS A 24 3.336 2.507 -3.174 1.00 0.00 O ATOM 326 CB CYS A 24 2.481 0.138 -1.275 1.00 0.00 C ATOM 327 SG CYS A 24 1.722 1.731 -0.862 1.00 0.00 S ATOM 0 H CYS A 24 4.716 0.773 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 24 3.203 -0.690 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.698 -0.608 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.099 -0.192 -0.440 1.00 0.00 H new ATOM 0 HG CYS A 24 0.708 1.537 -0.072 1.00 0.00 H new ATOM 332 N SER A 25 2.358 1.136 -4.573 1.00 0.00 N ATOM 333 CA SER A 25 2.037 2.261 -5.504 1.00 0.00 C ATOM 334 C SER A 25 0.617 2.783 -5.268 1.00 0.00 C ATOM 335 O SER A 25 -0.194 2.830 -6.171 1.00 0.00 O ATOM 336 CB SER A 25 2.157 1.659 -6.903 1.00 0.00 C ATOM 337 OG SER A 25 3.510 1.290 -7.141 1.00 0.00 O ATOM 0 H SER A 25 2.046 0.214 -4.878 1.00 0.00 H new ATOM 0 HA SER A 25 2.705 3.110 -5.358 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.509 0.787 -6.993 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.828 2.380 -7.651 1.00 0.00 H new ATOM 0 HG SER A 25 3.590 0.902 -8.037 1.00 0.00 H new ATOM 343 N CYS A 26 0.313 3.182 -4.067 1.00 0.00 N ATOM 344 CA CYS A 26 -1.052 3.707 -3.783 1.00 0.00 C ATOM 345 C CYS A 26 -1.001 5.221 -3.565 1.00 0.00 C ATOM 346 O CYS A 26 -0.011 5.748 -3.095 1.00 0.00 O ATOM 347 CB CYS A 26 -1.485 2.994 -2.507 1.00 0.00 C ATOM 348 SG CYS A 26 -1.566 1.215 -2.818 1.00 0.00 S ATOM 0 H CYS A 26 0.949 3.168 -3.269 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.746 3.531 -4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.780 3.203 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.458 3.363 -2.182 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.724 0.584 -1.692 1.00 0.00 H new ATOM 353 N PRO A 27 -2.076 5.874 -3.918 1.00 0.00 N ATOM 354 CA PRO A 27 -2.157 7.345 -3.760 1.00 0.00 C ATOM 355 C PRO A 27 -2.361 7.701 -2.286 1.00 0.00 C ATOM 356 O PRO A 27 -2.338 6.845 -1.426 1.00 0.00 O ATOM 357 CB PRO A 27 -3.382 7.726 -4.586 1.00 0.00 C ATOM 358 CG PRO A 27 -4.229 6.492 -4.624 1.00 0.00 C ATOM 359 CD PRO A 27 -3.304 5.307 -4.487 1.00 0.00 C ATOM 0 HA PRO A 27 -1.256 7.867 -4.082 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.919 8.559 -4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.098 8.040 -5.590 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.961 6.503 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.787 6.438 -5.559 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.729 4.543 -3.836 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.115 4.835 -5.451 1.00 0.00 H new ATOM 367 N THR A 28 -2.565 8.954 -1.981 1.00 0.00 N ATOM 368 CA THR A 28 -2.773 9.336 -0.555 1.00 0.00 C ATOM 369 C THR A 28 -4.254 9.275 -0.213 1.00 0.00 C ATOM 370 O THR A 28 -4.794 10.120 0.473 1.00 0.00 O ATOM 371 CB THR A 28 -2.229 10.758 -0.423 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.310 11.168 0.934 1.00 0.00 O ATOM 373 CG2 THR A 28 -3.054 11.707 -1.294 1.00 0.00 C ATOM 0 H THR A 28 -2.597 9.723 -2.650 1.00 0.00 H new ATOM 0 HA THR A 28 -2.264 8.660 0.132 1.00 0.00 H new ATOM 0 HB THR A 28 -1.190 10.781 -0.750 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.211 10.990 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.664 12.720 -1.198 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.992 11.391 -2.335 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.094 11.686 -0.970 1.00 0.00 H new ATOM 381 N GLY A 29 -4.891 8.247 -0.667 1.00 0.00 N ATOM 382 CA GLY A 29 -6.329 8.044 -0.374 1.00 0.00 C ATOM 383 C GLY A 29 -6.519 6.562 -0.077 1.00 0.00 C ATOM 384 O GLY A 29 -7.615 6.039 -0.116 1.00 0.00 O ATOM 0 H GLY A 29 -4.468 7.519 -1.243 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.638 8.650 0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.942 8.349 -1.222 1.00 0.00 H new ATOM 388 N CYS A 30 -5.439 5.879 0.210 1.00 0.00 N ATOM 389 CA CYS A 30 -5.527 4.421 0.501 1.00 0.00 C ATOM 390 C CYS A 30 -5.663 4.187 2.004 1.00 0.00 C ATOM 391 O CYS A 30 -4.920 3.432 2.599 1.00 0.00 O ATOM 392 CB CYS A 30 -4.211 3.855 -0.013 1.00 0.00 C ATOM 393 SG CYS A 30 -4.451 2.142 -0.542 1.00 0.00 S ATOM 0 H CYS A 30 -4.499 6.272 0.255 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.392 3.951 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.846 4.456 -0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.453 3.902 0.769 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.416 1.749 -1.223 1.00 0.00 H new ATOM 398 N ASN A 31 -6.610 4.833 2.616 1.00 0.00 N ATOM 399 CA ASN A 31 -6.808 4.661 4.084 1.00 0.00 C ATOM 400 C ASN A 31 -7.937 3.661 4.351 1.00 0.00 C ATOM 401 O ASN A 31 -8.437 3.552 5.453 1.00 0.00 O ATOM 402 CB ASN A 31 -7.190 6.051 4.594 1.00 0.00 C ATOM 403 CG ASN A 31 -5.982 6.983 4.485 1.00 0.00 C ATOM 404 OD1 ASN A 31 -5.994 7.924 3.716 1.00 0.00 O ATOM 405 ND2 ASN A 31 -4.930 6.759 5.224 1.00 0.00 N ATOM 0 H ASN A 31 -7.260 5.476 2.164 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.918 4.274 4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.022 6.447 4.013 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.524 5.991 5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.119 7.373 5.156 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.919 5.969 5.870 1.00 0.00 H new ATOM 412 N SER A 32 -8.337 2.927 3.350 1.00 0.00 N ATOM 413 CA SER A 32 -9.429 1.930 3.542 1.00 0.00 C ATOM 414 C SER A 32 -9.343 0.843 2.467 1.00 0.00 C ATOM 415 O SER A 32 -8.638 0.983 1.486 1.00 0.00 O ATOM 416 CB SER A 32 -10.725 2.727 3.396 1.00 0.00 C ATOM 417 OG SER A 32 -10.475 3.891 2.621 1.00 0.00 O ATOM 0 H SER A 32 -7.955 2.974 2.406 1.00 0.00 H new ATOM 0 HA SER A 32 -9.367 1.429 4.508 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.490 2.115 2.918 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.107 3.005 4.378 1.00 0.00 H new ATOM 0 HG SER A 32 -11.305 4.404 2.524 1.00 0.00 H new ATOM 423 N ASP A 33 -10.052 -0.238 2.640 1.00 0.00 N ATOM 424 CA ASP A 33 -10.007 -1.330 1.626 1.00 0.00 C ATOM 425 C ASP A 33 -10.857 -0.955 0.407 1.00 0.00 C ATOM 426 O ASP A 33 -12.062 -1.108 0.408 1.00 0.00 O ATOM 427 CB ASP A 33 -10.594 -2.552 2.330 1.00 0.00 C ATOM 428 CG ASP A 33 -11.950 -2.189 2.940 1.00 0.00 C ATOM 429 OD1 ASP A 33 -12.941 -2.296 2.236 1.00 0.00 O ATOM 430 OD2 ASP A 33 -11.974 -1.812 4.100 1.00 0.00 O ATOM 0 H ASP A 33 -10.661 -0.413 3.440 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.995 -1.515 1.265 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.710 -3.372 1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.914 -2.898 3.109 1.00 0.00 H new ATOM 435 N ASP A 34 -10.237 -0.468 -0.631 1.00 0.00 N ATOM 436 CA ASP A 34 -10.983 -0.085 -1.845 1.00 0.00 C ATOM 437 C ASP A 34 -10.382 -0.778 -3.031 1.00 0.00 C ATOM 438 O ASP A 34 -10.080 -1.954 -3.005 1.00 0.00 O ATOM 439 CB ASP A 34 -10.826 1.439 -1.918 1.00 0.00 C ATOM 440 CG ASP A 34 -11.975 2.034 -2.735 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.096 2.002 -2.253 1.00 0.00 O ATOM 442 OD2 ASP A 34 -11.714 2.510 -3.826 1.00 0.00 O ATOM 0 H ASP A 34 -9.229 -0.320 -0.683 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.035 -0.369 -1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.823 1.863 -0.914 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.870 1.695 -2.375 1.00 0.00 H new ATOM 447 N LYS A 35 -10.160 -0.047 -4.044 1.00 0.00 N ATOM 448 CA LYS A 35 -9.515 -0.620 -5.247 1.00 0.00 C ATOM 449 C LYS A 35 -8.017 -0.583 -5.015 1.00 0.00 C ATOM 450 O LYS A 35 -7.216 -0.470 -5.922 1.00 0.00 O ATOM 451 CB LYS A 35 -9.928 0.270 -6.418 1.00 0.00 C ATOM 452 CG LYS A 35 -11.447 0.443 -6.415 1.00 0.00 C ATOM 453 CD LYS A 35 -12.009 0.035 -7.778 1.00 0.00 C ATOM 454 CE LYS A 35 -12.692 -1.329 -7.662 1.00 0.00 C ATOM 455 NZ LYS A 35 -14.010 -1.046 -7.028 1.00 0.00 N ATOM 0 H LYS A 35 -10.395 0.943 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.807 -1.650 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.440 1.242 -6.340 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.604 -0.175 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.892 -0.167 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.705 1.480 -6.199 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.722 0.782 -8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.207 -0.010 -8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.816 -1.793 -8.640 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.102 -2.016 -7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.117 -1.630 -6.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.062 -0.040 -6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.773 -1.270 -7.698 1.00 0.00 H new ATOM 469 N CYS A 36 -7.663 -0.679 -3.774 1.00 0.00 N ATOM 470 CA CYS A 36 -6.227 -0.656 -3.377 1.00 0.00 C ATOM 471 C CYS A 36 -5.421 -1.645 -4.230 1.00 0.00 C ATOM 472 O CYS A 36 -5.490 -2.840 -4.028 1.00 0.00 O ATOM 473 CB CYS A 36 -6.253 -1.082 -1.906 1.00 0.00 C ATOM 474 SG CYS A 36 -4.576 -1.393 -1.315 1.00 0.00 S ATOM 0 H CYS A 36 -8.317 -0.775 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.755 0.316 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.720 -0.303 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.859 -1.981 -1.791 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.054 -0.282 -0.886 1.00 0.00 H new ATOM 479 N PRO A 37 -4.692 -1.097 -5.169 1.00 0.00 N ATOM 480 CA PRO A 37 -3.866 -1.921 -6.085 1.00 0.00 C ATOM 481 C PRO A 37 -2.528 -2.281 -5.432 1.00 0.00 C ATOM 482 O PRO A 37 -1.475 -2.092 -6.008 1.00 0.00 O ATOM 483 CB PRO A 37 -3.643 -1.001 -7.278 1.00 0.00 C ATOM 484 CG PRO A 37 -3.773 0.394 -6.742 1.00 0.00 C ATOM 485 CD PRO A 37 -4.578 0.333 -5.464 1.00 0.00 C ATOM 0 HA PRO A 37 -4.339 -2.866 -6.351 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.659 -1.162 -7.718 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.377 -1.190 -8.061 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -2.789 0.822 -6.552 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.265 1.038 -7.471 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.079 0.866 -4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.559 0.791 -5.591 1.00 0.00 H new ATOM 493 N CYS A 38 -2.558 -2.791 -4.235 1.00 0.00 N ATOM 494 CA CYS A 38 -1.287 -3.156 -3.542 1.00 0.00 C ATOM 495 C CYS A 38 -1.010 -4.628 -3.722 1.00 0.00 C ATOM 496 O CYS A 38 -0.192 -5.236 -3.060 1.00 0.00 O ATOM 497 CB CYS A 38 -1.603 -2.848 -2.110 1.00 0.00 C ATOM 498 SG CYS A 38 -0.140 -2.238 -1.242 1.00 0.00 S ATOM 0 H CYS A 38 -3.409 -2.973 -3.702 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.408 -2.630 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.397 -2.103 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.977 -3.744 -1.615 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.400 -2.135 0.028 1.00 0.00 H new