USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 32 TYR OH : rot 30:sc= 0.0837 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.0859 X(o=0.17,f=-0.27) USER MOD Set 2.1: A 3 SER OG : rot 142:sc= 0 USER MOD Set 2.2: A 23 THR OG1 : rot 117:sc= 0.371 USER MOD Set 3.1: A 7 GLN : amide:sc= 0.279 K(o=1.1,f=-1.7) USER MOD Set 3.2: A 17 THR OG1 : rot -167:sc= 0.835 USER MOD Single : A 1 THR N :NH3+ -127:sc= 0.393 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 125:sc= 1.37 USER MOD Single : A 2 GLN : amide:sc= 2.19 K(o=2.2,f=-0.13) USER MOD Single : A 4 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -36:sc= 0.746 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0997 USER MOD Single : A 24 THR OG1 : rot -0:sc= 0.201 USER MOD Single : A 26 GLN : amide:sc= 0.753 K(o=0.75,f=-5.1!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 37:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -2.683 -13.822 -7.895 1.00 0.00 N ATOM 2 CA THR A 1 -2.682 -12.336 -8.079 1.00 0.00 C ATOM 3 C THR A 1 -1.298 -11.688 -7.833 1.00 0.00 C ATOM 4 O THR A 1 -0.343 -12.445 -7.706 1.00 0.00 O ATOM 5 CB THR A 1 -3.781 -11.681 -7.202 1.00 0.00 C ATOM 6 OG1 THR A 1 -3.960 -12.472 -6.044 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.129 -11.621 -7.932 1.00 0.00 C ATOM 0 H1 THR A 1 -3.079 -14.276 -8.742 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.709 -14.154 -7.748 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.262 -14.069 -7.067 1.00 0.00 H new ATOM 0 HA THR A 1 -2.911 -12.148 -9.128 1.00 0.00 H new ATOM 0 HB THR A 1 -3.462 -10.667 -6.963 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.852 -11.913 -5.246 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.873 -11.156 -7.285 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.023 -11.034 -8.844 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.450 -12.631 -8.186 1.00 0.00 H new ATOM 17 N GLN A 2 -1.213 -10.350 -7.887 1.00 0.00 N ATOM 18 CA GLN A 2 -0.016 -9.486 -7.866 1.00 0.00 C ATOM 19 C GLN A 2 -0.420 -8.050 -8.306 1.00 0.00 C ATOM 20 O GLN A 2 -1.110 -7.920 -9.318 1.00 0.00 O ATOM 21 CB GLN A 2 1.076 -10.054 -8.803 1.00 0.00 C ATOM 22 CG GLN A 2 2.346 -9.191 -8.908 1.00 0.00 C ATOM 23 CD GLN A 2 3.040 -8.996 -7.563 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.499 -9.950 -6.957 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.125 -7.770 -7.095 1.00 0.00 N ATOM 0 H GLN A 2 -2.062 -9.788 -7.953 1.00 0.00 H new ATOM 0 HA GLN A 2 0.392 -9.453 -6.856 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.356 -11.047 -8.452 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.653 -10.176 -9.800 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.041 -9.658 -9.606 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.085 -8.217 -9.322 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.731 -6.993 -7.626 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.585 -7.596 -6.201 1.00 0.00 H new ATOM 34 N SER A 3 -0.038 -6.994 -7.575 1.00 0.00 N ATOM 35 CA SER A 3 -0.222 -5.575 -7.986 1.00 0.00 C ATOM 36 C SER A 3 1.107 -4.895 -8.428 1.00 0.00 C ATOM 37 O SER A 3 2.134 -5.557 -8.577 1.00 0.00 O ATOM 38 CB SER A 3 -0.952 -4.766 -6.889 1.00 0.00 C ATOM 39 OG SER A 3 -2.180 -5.363 -6.495 1.00 0.00 O ATOM 0 H SER A 3 0.415 -7.091 -6.666 1.00 0.00 H new ATOM 0 HA SER A 3 -0.859 -5.584 -8.871 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.302 -4.672 -6.019 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.144 -3.757 -7.254 1.00 0.00 H new ATOM 0 HG SER A 3 -2.299 -5.259 -5.528 1.00 0.00 H new ATOM 45 N HIS A 4 1.085 -3.577 -8.680 1.00 0.00 N ATOM 46 CA HIS A 4 2.232 -2.757 -9.129 1.00 0.00 C ATOM 47 C HIS A 4 2.319 -1.368 -8.428 1.00 0.00 C ATOM 48 O HIS A 4 1.624 -1.115 -7.448 1.00 0.00 O ATOM 49 CB HIS A 4 2.189 -2.679 -10.670 1.00 0.00 C ATOM 50 CG HIS A 4 2.340 -4.033 -11.325 1.00 0.00 C ATOM 51 ND1 HIS A 4 1.315 -4.613 -12.067 1.00 0.00 N ATOM 52 CD2 HIS A 4 3.375 -4.924 -11.231 1.00 0.00 C ATOM 53 CE1 HIS A 4 1.753 -5.838 -12.363 1.00 0.00 C ATOM 54 NE2 HIS A 4 2.984 -6.074 -11.883 1.00 0.00 N ATOM 0 H HIS A 4 0.233 -3.026 -8.573 1.00 0.00 H new ATOM 0 HA HIS A 4 3.161 -3.239 -8.824 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.245 -2.232 -10.981 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.984 -2.020 -11.019 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.321 -4.757 -10.738 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.180 -6.560 -12.926 1.00 0.00 H new ATOM 0 HE2 HIS A 4 3.523 -6.934 -11.981 1.00 0.00 H new ATOM 62 N ALA A 5 3.184 -0.455 -8.906 1.00 0.00 N ATOM 63 CA ALA A 5 3.542 0.817 -8.242 1.00 0.00 C ATOM 64 C ALA A 5 2.373 1.819 -8.010 1.00 0.00 C ATOM 65 O ALA A 5 2.247 2.840 -8.682 1.00 0.00 O ATOM 66 CB ALA A 5 4.734 1.456 -8.975 1.00 0.00 C ATOM 0 H ALA A 5 3.670 -0.584 -9.793 1.00 0.00 H new ATOM 0 HA ALA A 5 3.828 0.556 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.000 2.394 -8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.586 0.777 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.461 1.651 -10.012 1.00 0.00 H new ATOM 72 N GLY A 6 1.542 1.522 -7.009 1.00 0.00 N ATOM 73 CA GLY A 6 0.382 2.281 -6.529 1.00 0.00 C ATOM 74 C GLY A 6 0.002 1.894 -5.084 1.00 0.00 C ATOM 75 O GLY A 6 0.603 0.998 -4.492 1.00 0.00 O ATOM 0 H GLY A 6 1.674 0.669 -6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.602 3.348 -6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.467 2.103 -7.188 1.00 0.00 H new ATOM 79 N GLN A 7 -0.936 2.613 -4.466 1.00 0.00 N ATOM 80 CA GLN A 7 -1.122 2.584 -3.006 1.00 0.00 C ATOM 81 C GLN A 7 -1.721 1.266 -2.429 1.00 0.00 C ATOM 82 O GLN A 7 -2.483 0.564 -3.090 1.00 0.00 O ATOM 83 CB GLN A 7 -1.903 3.844 -2.585 1.00 0.00 C ATOM 84 CG GLN A 7 -1.655 4.245 -1.114 1.00 0.00 C ATOM 85 CD GLN A 7 -2.242 5.598 -0.712 1.00 0.00 C ATOM 86 OE1 GLN A 7 -2.928 6.271 -1.465 1.00 0.00 O ATOM 87 NE2 GLN A 7 -1.979 6.059 0.495 1.00 0.00 N ATOM 0 H GLN A 7 -1.586 3.229 -4.955 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.130 2.595 -2.554 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.621 4.673 -3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.969 3.671 -2.734 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.075 3.475 -0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.580 4.262 -0.933 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.408 5.510 1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.347 6.965 0.786 1.00 0.00 H new ATOM 96 N CYS A 8 -1.338 0.926 -1.190 1.00 0.00 N ATOM 97 CA CYS A 8 -1.801 -0.253 -0.428 1.00 0.00 C ATOM 98 C CYS A 8 -3.065 -0.004 0.439 1.00 0.00 C ATOM 99 O CYS A 8 -4.041 -0.751 0.366 1.00 0.00 O ATOM 100 CB CYS A 8 -0.629 -0.757 0.444 1.00 0.00 C ATOM 101 SG CYS A 8 -1.051 -2.104 1.585 1.00 0.00 S ATOM 0 H CYS A 8 -0.668 1.487 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.109 -1.007 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.174 -1.094 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.239 0.081 1.022 1.00 0.00 H new ATOM 106 N GLY A 9 -2.973 0.983 1.341 1.00 0.00 N ATOM 107 CA GLY A 9 -3.770 1.078 2.577 1.00 0.00 C ATOM 108 C GLY A 9 -2.934 0.680 3.812 1.00 0.00 C ATOM 109 O GLY A 9 -2.547 -0.476 3.949 1.00 0.00 O ATOM 0 H GLY A 9 -2.323 1.761 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.139 2.096 2.697 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.643 0.429 2.501 1.00 0.00 H new ATOM 113 N GLY A 10 -2.574 1.628 4.686 1.00 0.00 N ATOM 114 CA GLY A 10 -1.559 1.373 5.726 1.00 0.00 C ATOM 115 C GLY A 10 -1.459 2.434 6.832 1.00 0.00 C ATOM 116 O GLY A 10 -2.464 2.786 7.445 1.00 0.00 O ATOM 0 H GLY A 10 -2.963 2.571 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.774 0.410 6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.585 1.284 5.244 1.00 0.00 H new ATOM 120 N ILE A 11 -0.246 2.934 7.122 1.00 0.00 N ATOM 121 CA ILE A 11 0.020 3.879 8.226 1.00 0.00 C ATOM 122 C ILE A 11 -0.918 5.120 8.175 1.00 0.00 C ATOM 123 O ILE A 11 -0.666 6.087 7.461 1.00 0.00 O ATOM 124 CB ILE A 11 1.520 4.282 8.293 1.00 0.00 C ATOM 125 CG1 ILE A 11 2.495 3.080 8.341 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.758 5.171 9.534 1.00 0.00 C ATOM 127 CD1 ILE A 11 3.945 3.470 7.999 1.00 0.00 C ATOM 0 H ILE A 11 0.590 2.692 6.591 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.209 3.354 9.153 1.00 0.00 H new ATOM 0 HB ILE A 11 1.732 4.820 7.369 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.469 2.637 9.336 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.155 2.315 7.642 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.809 5.454 9.582 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.143 6.068 9.462 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.489 4.618 10.434 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.581 2.586 8.049 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.982 3.887 6.993 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.300 4.213 8.713 1.00 0.00 H new ATOM 139 N GLY A 12 -2.030 5.084 8.913 1.00 0.00 N ATOM 140 CA GLY A 12 -3.019 6.167 8.986 1.00 0.00 C ATOM 141 C GLY A 12 -4.027 6.204 7.818 1.00 0.00 C ATOM 142 O GLY A 12 -5.233 6.104 8.047 1.00 0.00 O ATOM 0 H GLY A 12 -2.276 4.281 9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.571 6.073 9.921 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.491 7.120 9.022 1.00 0.00 H new ATOM 146 N TYR A 13 -3.571 6.330 6.561 1.00 0.00 N ATOM 147 CA TYR A 13 -4.453 6.200 5.379 1.00 0.00 C ATOM 148 C TYR A 13 -5.041 4.765 5.270 1.00 0.00 C ATOM 149 O TYR A 13 -4.542 3.908 4.539 1.00 0.00 O ATOM 150 CB TYR A 13 -3.777 6.728 4.087 1.00 0.00 C ATOM 151 CG TYR A 13 -4.686 7.076 2.894 1.00 0.00 C ATOM 152 CD1 TYR A 13 -5.844 6.318 2.585 1.00 0.00 C ATOM 153 CD2 TYR A 13 -4.356 8.172 2.057 1.00 0.00 C ATOM 154 CE1 TYR A 13 -6.707 6.714 1.541 1.00 0.00 C ATOM 155 CE2 TYR A 13 -5.188 8.523 0.967 1.00 0.00 C ATOM 156 CZ TYR A 13 -6.375 7.809 0.729 1.00 0.00 C ATOM 157 OH TYR A 13 -7.206 8.168 -0.281 1.00 0.00 O ATOM 0 H TYR A 13 -2.596 6.522 6.332 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.315 6.853 5.517 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.208 7.621 4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.059 5.979 3.754 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.068 5.428 3.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.461 8.744 2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.625 6.173 1.367 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.910 9.340 0.318 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.835 8.945 -0.749 1.00 0.00 H new ATOM 167 N SER A 14 -6.149 4.552 5.992 1.00 0.00 N ATOM 168 CA SER A 14 -7.049 3.386 5.960 1.00 0.00 C ATOM 169 C SER A 14 -8.321 3.582 5.082 1.00 0.00 C ATOM 170 O SER A 14 -9.232 2.757 5.115 1.00 0.00 O ATOM 171 CB SER A 14 -7.428 3.028 7.412 1.00 0.00 C ATOM 172 OG SER A 14 -8.175 1.824 7.440 1.00 0.00 O ATOM 0 H SER A 14 -6.467 5.245 6.669 1.00 0.00 H new ATOM 0 HA SER A 14 -6.510 2.567 5.483 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.526 2.919 8.015 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.011 3.836 7.853 1.00 0.00 H new ATOM 0 HG SER A 14 -8.760 1.784 6.655 1.00 0.00 H new ATOM 178 N GLY A 15 -8.419 4.672 4.308 1.00 0.00 N ATOM 179 CA GLY A 15 -9.538 4.937 3.385 1.00 0.00 C ATOM 180 C GLY A 15 -9.485 4.163 2.041 1.00 0.00 C ATOM 181 O GLY A 15 -8.500 3.471 1.778 1.00 0.00 O ATOM 0 H GLY A 15 -7.713 5.408 4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.471 4.690 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.565 6.005 3.170 1.00 0.00 H new ATOM 185 N PRO A 16 -10.507 4.295 1.164 1.00 0.00 N ATOM 186 CA PRO A 16 -10.549 3.703 -0.188 1.00 0.00 C ATOM 187 C PRO A 16 -9.362 4.038 -1.125 1.00 0.00 C ATOM 188 O PRO A 16 -9.494 4.798 -2.078 1.00 0.00 O ATOM 189 CB PRO A 16 -11.907 4.129 -0.781 1.00 0.00 C ATOM 190 CG PRO A 16 -12.780 4.277 0.458 1.00 0.00 C ATOM 191 CD PRO A 16 -11.805 4.891 1.467 1.00 0.00 C ATOM 0 HA PRO A 16 -10.445 2.622 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -11.831 5.063 -1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.302 3.380 -1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.639 4.923 0.276 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.169 3.318 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.771 5.976 1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.109 4.671 2.491 1.00 0.00 H new ATOM 199 N THR A 17 -8.208 3.413 -0.885 1.00 0.00 N ATOM 200 CA THR A 17 -7.021 3.394 -1.765 1.00 0.00 C ATOM 201 C THR A 17 -6.409 1.973 -1.817 1.00 0.00 C ATOM 202 O THR A 17 -5.246 1.731 -1.506 1.00 0.00 O ATOM 203 CB THR A 17 -6.048 4.518 -1.353 1.00 0.00 C ATOM 204 OG1 THR A 17 -5.109 4.751 -2.377 1.00 0.00 O ATOM 205 CG2 THR A 17 -5.309 4.281 -0.031 1.00 0.00 C ATOM 0 H THR A 17 -8.061 2.877 -0.030 1.00 0.00 H new ATOM 0 HA THR A 17 -7.298 3.613 -2.796 1.00 0.00 H new ATOM 0 HB THR A 17 -6.679 5.392 -1.193 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.381 5.310 -2.033 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.649 5.124 0.173 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.033 4.182 0.778 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.719 3.368 -0.103 1.00 0.00 H new ATOM 213 N VAL A 18 -7.274 1.001 -2.141 1.00 0.00 N ATOM 214 CA VAL A 18 -7.103 -0.443 -1.894 1.00 0.00 C ATOM 215 C VAL A 18 -6.777 -1.268 -3.163 1.00 0.00 C ATOM 216 O VAL A 18 -7.446 -1.151 -4.189 1.00 0.00 O ATOM 217 CB VAL A 18 -8.354 -0.983 -1.155 1.00 0.00 C ATOM 218 CG1 VAL A 18 -9.649 -0.929 -1.989 1.00 0.00 C ATOM 219 CG2 VAL A 18 -8.136 -2.421 -0.651 1.00 0.00 C ATOM 0 H VAL A 18 -8.158 1.209 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.222 -0.564 -1.263 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.487 -0.308 -0.309 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.477 -1.324 -1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.861 0.104 -2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.526 -1.528 -2.891 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.033 -2.767 -0.138 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.927 -3.075 -1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.293 -2.441 0.040 1.00 0.00 H new ATOM 229 N CYS A 19 -5.755 -2.124 -3.079 1.00 0.00 N ATOM 230 CA CYS A 19 -5.255 -2.987 -4.162 1.00 0.00 C ATOM 231 C CYS A 19 -5.768 -4.458 -4.131 1.00 0.00 C ATOM 232 O CYS A 19 -6.636 -4.832 -3.342 1.00 0.00 O ATOM 233 CB CYS A 19 -3.722 -2.928 -4.102 1.00 0.00 C ATOM 234 SG CYS A 19 -3.014 -3.696 -2.625 1.00 0.00 S ATOM 0 H CYS A 19 -5.226 -2.243 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.647 -2.608 -5.106 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.315 -3.420 -4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.407 -1.885 -4.144 1.00 0.00 H new ATOM 239 N ALA A 20 -5.201 -5.319 -4.988 1.00 0.00 N ATOM 240 CA ALA A 20 -5.482 -6.760 -5.048 1.00 0.00 C ATOM 241 C ALA A 20 -4.629 -7.597 -4.057 1.00 0.00 C ATOM 242 O ALA A 20 -3.402 -7.519 -4.056 1.00 0.00 O ATOM 243 CB ALA A 20 -5.275 -7.241 -6.492 1.00 0.00 C ATOM 0 H ALA A 20 -4.513 -5.022 -5.680 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.516 -6.912 -4.740 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.480 -8.310 -6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.953 -6.703 -7.155 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.245 -7.052 -6.795 1.00 0.00 H new ATOM 249 N SER A 21 -5.272 -8.443 -3.236 1.00 0.00 N ATOM 250 CA SER A 21 -4.589 -9.328 -2.266 1.00 0.00 C ATOM 251 C SER A 21 -3.652 -10.397 -2.889 1.00 0.00 C ATOM 252 O SER A 21 -3.588 -10.567 -4.108 1.00 0.00 O ATOM 253 CB SER A 21 -5.623 -9.980 -1.333 1.00 0.00 C ATOM 254 OG SER A 21 -4.960 -10.613 -0.246 1.00 0.00 O ATOM 0 H SER A 21 -6.288 -8.536 -3.223 1.00 0.00 H new ATOM 0 HA SER A 21 -3.921 -8.679 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.315 -9.226 -0.959 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.215 -10.710 -1.885 1.00 0.00 H new ATOM 0 HG SER A 21 -5.623 -11.025 0.346 1.00 0.00 H new ATOM 260 N GLY A 22 -2.907 -11.121 -2.047 1.00 0.00 N ATOM 261 CA GLY A 22 -1.722 -11.906 -2.442 1.00 0.00 C ATOM 262 C GLY A 22 -0.605 -11.037 -3.064 1.00 0.00 C ATOM 263 O GLY A 22 -0.128 -11.324 -4.158 1.00 0.00 O ATOM 0 H GLY A 22 -3.111 -11.182 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.328 -12.424 -1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.021 -12.671 -3.158 1.00 0.00 H new ATOM 267 N THR A 23 -0.258 -9.964 -2.345 1.00 0.00 N ATOM 268 CA THR A 23 0.705 -8.876 -2.644 1.00 0.00 C ATOM 269 C THR A 23 1.112 -8.204 -1.304 1.00 0.00 C ATOM 270 O THR A 23 0.275 -8.182 -0.396 1.00 0.00 O ATOM 271 CB THR A 23 0.048 -7.810 -3.559 1.00 0.00 C ATOM 272 OG1 THR A 23 -0.580 -8.371 -4.697 1.00 0.00 O ATOM 273 CG2 THR A 23 1.080 -6.808 -4.063 1.00 0.00 C ATOM 0 H THR A 23 -0.690 -9.811 -1.434 1.00 0.00 H new ATOM 0 HA THR A 23 1.575 -9.291 -3.153 1.00 0.00 H new ATOM 0 HB THR A 23 -0.703 -7.323 -2.937 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.543 -8.190 -4.662 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.591 -6.073 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.541 -6.302 -3.214 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.847 -7.332 -4.634 1.00 0.00 H new ATOM 281 N THR A 24 2.336 -7.690 -1.111 1.00 0.00 N ATOM 282 CA THR A 24 2.763 -7.026 0.147 1.00 0.00 C ATOM 283 C THR A 24 2.689 -5.482 0.165 1.00 0.00 C ATOM 284 O THR A 24 2.672 -4.777 -0.841 1.00 0.00 O ATOM 285 CB THR A 24 4.124 -7.532 0.684 1.00 0.00 C ATOM 286 OG1 THR A 24 5.155 -7.490 -0.271 1.00 0.00 O ATOM 287 CG2 THR A 24 3.989 -8.961 1.220 1.00 0.00 C ATOM 0 H THR A 24 3.067 -7.719 -1.822 1.00 0.00 H new ATOM 0 HA THR A 24 1.988 -7.346 0.843 1.00 0.00 H new ATOM 0 HB THR A 24 4.402 -6.849 1.486 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.803 -7.144 -1.117 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.954 -9.302 1.594 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.260 -8.978 2.030 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.657 -9.620 0.418 1.00 0.00 H new ATOM 295 N CYS A 25 2.589 -4.946 1.391 1.00 0.00 N ATOM 296 CA CYS A 25 2.349 -3.534 1.727 1.00 0.00 C ATOM 297 C CYS A 25 3.666 -2.754 1.972 1.00 0.00 C ATOM 298 O CYS A 25 3.999 -2.385 3.098 1.00 0.00 O ATOM 299 CB CYS A 25 1.402 -3.526 2.941 1.00 0.00 C ATOM 300 SG CYS A 25 0.394 -2.051 3.186 1.00 0.00 S ATOM 0 H CYS A 25 2.679 -5.523 2.227 1.00 0.00 H new ATOM 0 HA CYS A 25 1.886 -3.009 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.733 -4.382 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.001 -3.679 3.839 1.00 0.00 H new ATOM 305 N GLN A 26 4.446 -2.540 0.910 1.00 0.00 N ATOM 306 CA GLN A 26 5.751 -1.857 0.936 1.00 0.00 C ATOM 307 C GLN A 26 5.678 -0.362 1.351 1.00 0.00 C ATOM 308 O GLN A 26 4.651 0.301 1.208 1.00 0.00 O ATOM 309 CB GLN A 26 6.426 -2.070 -0.438 1.00 0.00 C ATOM 310 CG GLN A 26 7.878 -1.561 -0.559 1.00 0.00 C ATOM 311 CD GLN A 26 8.832 -2.129 0.491 1.00 0.00 C ATOM 312 OE1 GLN A 26 8.989 -1.578 1.569 1.00 0.00 O ATOM 313 NE2 GLN A 26 9.493 -3.236 0.225 1.00 0.00 N ATOM 0 H GLN A 26 4.181 -2.846 -0.026 1.00 0.00 H new ATOM 0 HA GLN A 26 6.361 -2.301 1.722 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.414 -3.136 -0.666 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.823 -1.575 -1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.257 -1.810 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.877 -0.474 -0.482 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.367 -3.702 -0.674 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.131 -3.628 0.917 1.00 0.00 H new ATOM 322 N VAL A 27 6.777 0.187 1.880 1.00 0.00 N ATOM 323 CA VAL A 27 6.916 1.583 2.332 1.00 0.00 C ATOM 324 C VAL A 27 7.990 2.374 1.548 1.00 0.00 C ATOM 325 O VAL A 27 9.068 1.863 1.261 1.00 0.00 O ATOM 326 CB VAL A 27 7.151 1.607 3.858 1.00 0.00 C ATOM 327 CG1 VAL A 27 8.444 0.895 4.293 1.00 0.00 C ATOM 328 CG2 VAL A 27 7.163 3.049 4.398 1.00 0.00 C ATOM 0 H VAL A 27 7.634 -0.350 2.012 1.00 0.00 H new ATOM 0 HA VAL A 27 5.984 2.104 2.115 1.00 0.00 H new ATOM 0 HB VAL A 27 6.313 1.055 4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.544 0.952 5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.405 -0.150 3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.301 1.379 3.824 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.330 3.033 5.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.962 3.612 3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.205 3.525 4.187 1.00 0.00 H new ATOM 338 N LEU A 28 7.701 3.640 1.213 1.00 0.00 N ATOM 339 CA LEU A 28 8.691 4.614 0.710 1.00 0.00 C ATOM 340 C LEU A 28 9.092 5.600 1.835 1.00 0.00 C ATOM 341 O LEU A 28 10.219 5.596 2.323 1.00 0.00 O ATOM 342 CB LEU A 28 8.128 5.347 -0.528 1.00 0.00 C ATOM 343 CG LEU A 28 8.222 4.554 -1.850 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.424 3.240 -1.847 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.742 5.452 -3.005 1.00 0.00 C ATOM 0 H LEU A 28 6.759 4.026 1.284 1.00 0.00 H new ATOM 0 HA LEU A 28 9.594 4.088 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.083 5.593 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.661 6.290 -0.648 1.00 0.00 H new ATOM 0 HG LEU A 28 9.267 4.270 -1.976 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.540 2.742 -2.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.796 2.590 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.369 3.455 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.804 4.902 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.709 5.752 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.372 6.339 -3.062 1.00 0.00 H new ATOM 357 N ASN A 29 8.133 6.418 2.284 1.00 0.00 N ATOM 358 CA ASN A 29 8.194 7.231 3.509 1.00 0.00 C ATOM 359 C ASN A 29 7.049 6.847 4.480 1.00 0.00 C ATOM 360 O ASN A 29 5.978 6.441 4.018 1.00 0.00 O ATOM 361 CB ASN A 29 8.106 8.722 3.123 1.00 0.00 C ATOM 362 CG ASN A 29 9.247 9.167 2.212 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.049 9.547 1.072 1.00 0.00 O ATOM 364 ND2 ASN A 29 10.476 9.151 2.689 1.00 0.00 N ATOM 0 H ASN A 29 7.253 6.538 1.782 1.00 0.00 H new ATOM 0 HA ASN A 29 9.137 7.044 4.023 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.155 8.907 2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.113 9.328 4.029 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.254 9.456 2.104 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.649 8.834 3.643 1.00 0.00 H new ATOM 371 N PRO A 30 7.227 6.988 5.810 1.00 0.00 N ATOM 372 CA PRO A 30 6.149 6.759 6.777 1.00 0.00 C ATOM 373 C PRO A 30 4.890 7.590 6.432 1.00 0.00 C ATOM 374 O PRO A 30 5.005 8.689 5.897 1.00 0.00 O ATOM 375 CB PRO A 30 6.755 7.101 8.149 1.00 0.00 C ATOM 376 CG PRO A 30 7.874 8.085 7.807 1.00 0.00 C ATOM 377 CD PRO A 30 8.399 7.542 6.478 1.00 0.00 C ATOM 0 HA PRO A 30 5.794 5.729 6.766 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.016 7.548 8.814 1.00 0.00 H new ATOM 0 HB3 PRO A 30 7.140 6.213 8.651 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.502 9.105 7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.649 8.100 8.573 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.857 8.331 5.882 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.161 6.779 6.636 1.00 0.00 H new ATOM 385 N TYR A 31 3.700 7.023 6.661 1.00 0.00 N ATOM 386 CA TYR A 31 2.385 7.525 6.213 1.00 0.00 C ATOM 387 C TYR A 31 2.000 7.223 4.732 1.00 0.00 C ATOM 388 O TYR A 31 0.821 7.014 4.449 1.00 0.00 O ATOM 389 CB TYR A 31 2.114 8.971 6.687 1.00 0.00 C ATOM 390 CG TYR A 31 2.068 9.131 8.207 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.871 8.849 8.908 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.226 9.505 8.932 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.829 8.951 10.315 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.174 9.625 10.339 1.00 0.00 C ATOM 395 CZ TYR A 31 1.976 9.346 11.024 1.00 0.00 C ATOM 396 OH TYR A 31 1.926 9.454 12.376 1.00 0.00 O ATOM 0 H TYR A 31 3.618 6.156 7.191 1.00 0.00 H new ATOM 0 HA TYR A 31 1.661 6.903 6.739 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.889 9.624 6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.166 9.308 6.268 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.014 8.554 8.364 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.150 9.699 8.408 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.084 8.726 10.846 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.052 9.930 10.888 1.00 0.00 H new ATOM 0 HH TYR A 31 2.802 9.736 12.714 1.00 0.00 H new ATOM 406 N TYR A 32 2.954 7.096 3.795 1.00 0.00 N ATOM 407 CA TYR A 32 2.716 6.448 2.484 1.00 0.00 C ATOM 408 C TYR A 32 2.970 4.917 2.543 1.00 0.00 C ATOM 409 O TYR A 32 3.793 4.438 3.321 1.00 0.00 O ATOM 410 CB TYR A 32 3.564 7.109 1.378 1.00 0.00 C ATOM 411 CG TYR A 32 3.251 6.585 -0.026 1.00 0.00 C ATOM 412 CD1 TYR A 32 2.102 7.054 -0.702 1.00 0.00 C ATOM 413 CD2 TYR A 32 4.035 5.566 -0.624 1.00 0.00 C ATOM 414 CE1 TYR A 32 1.731 6.502 -1.948 1.00 0.00 C ATOM 415 CE2 TYR A 32 3.667 5.029 -1.879 1.00 0.00 C ATOM 416 CZ TYR A 32 2.504 5.477 -2.524 1.00 0.00 C ATOM 417 OH TYR A 32 2.136 4.931 -3.714 1.00 0.00 O ATOM 0 H TYR A 32 3.908 7.436 3.918 1.00 0.00 H new ATOM 0 HA TYR A 32 1.664 6.592 2.236 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.400 8.186 1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.620 6.943 1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 32 1.504 7.839 -0.263 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.916 5.199 -0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.853 6.867 -2.459 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.282 4.272 -2.342 1.00 0.00 H new ATOM 0 HH TYR A 32 1.665 5.603 -4.250 1.00 0.00 H new ATOM 427 N SER A 33 2.279 4.132 1.707 1.00 0.00 N ATOM 428 CA SER A 33 2.539 2.694 1.499 1.00 0.00 C ATOM 429 C SER A 33 2.066 2.192 0.114 1.00 0.00 C ATOM 430 O SER A 33 0.942 2.488 -0.297 1.00 0.00 O ATOM 431 CB SER A 33 1.919 1.863 2.630 1.00 0.00 C ATOM 432 OG SER A 33 2.097 0.483 2.379 1.00 0.00 O ATOM 0 H SER A 33 1.506 4.483 1.142 1.00 0.00 H new ATOM 0 HA SER A 33 3.621 2.562 1.520 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.380 2.129 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.856 2.090 2.717 1.00 0.00 H new ATOM 0 HG SER A 33 2.973 0.336 1.965 1.00 0.00 H new ATOM 438 N GLN A 34 2.929 1.468 -0.604 1.00 0.00 N ATOM 439 CA GLN A 34 2.745 0.929 -1.960 1.00 0.00 C ATOM 440 C GLN A 34 2.493 -0.606 -1.970 1.00 0.00 C ATOM 441 O GLN A 34 3.004 -1.327 -1.116 1.00 0.00 O ATOM 442 CB GLN A 34 3.986 1.315 -2.799 1.00 0.00 C ATOM 443 CG GLN A 34 3.637 1.601 -4.272 1.00 0.00 C ATOM 444 CD GLN A 34 4.771 2.298 -5.020 1.00 0.00 C ATOM 445 OE1 GLN A 34 5.729 1.688 -5.461 1.00 0.00 O ATOM 446 NE2 GLN A 34 4.701 3.602 -5.199 1.00 0.00 N ATOM 0 H GLN A 34 3.844 1.223 -0.227 1.00 0.00 H new ATOM 0 HA GLN A 34 1.847 1.364 -2.398 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.456 2.197 -2.363 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.717 0.508 -2.752 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.399 0.663 -4.774 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.742 2.222 -4.315 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.904 4.125 -4.835 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.443 4.088 -5.702 1.00 0.00 H new ATOM 455 N CYS A 35 1.701 -1.110 -2.920 1.00 0.00 N ATOM 456 CA CYS A 35 1.272 -2.516 -3.007 1.00 0.00 C ATOM 457 C CYS A 35 2.090 -3.337 -4.036 1.00 0.00 C ATOM 458 O CYS A 35 1.748 -3.364 -5.219 1.00 0.00 O ATOM 459 CB CYS A 35 -0.231 -2.525 -3.314 1.00 0.00 C ATOM 460 SG CYS A 35 -1.010 -4.150 -3.213 1.00 0.00 S ATOM 0 H CYS A 35 1.327 -0.536 -3.676 1.00 0.00 H new ATOM 0 HA CYS A 35 1.462 -3.012 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.734 -1.852 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.386 -2.124 -4.316 1.00 0.00 H new ATOM 465 N LEU A 36 3.164 -3.987 -3.581 1.00 0.00 N ATOM 466 CA LEU A 36 4.189 -4.682 -4.384 1.00 0.00 C ATOM 467 C LEU A 36 4.282 -6.211 -4.128 1.00 0.00 C ATOM 468 O LEU A 36 3.929 -6.671 -3.023 1.00 0.00 O ATOM 469 CB LEU A 36 5.555 -4.004 -4.140 1.00 0.00 C ATOM 470 CG LEU A 36 5.919 -2.915 -5.168 1.00 0.00 C ATOM 471 CD1 LEU A 36 4.885 -1.785 -5.251 1.00 0.00 C ATOM 472 CD2 LEU A 36 7.289 -2.324 -4.806 1.00 0.00 C ATOM 473 OXT LEU A 36 4.706 -6.920 -5.069 1.00 0.00 O ATOM 0 H LEU A 36 3.359 -4.049 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 36 3.888 -4.592 -5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.554 -3.560 -3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.332 -4.768 -4.148 1.00 0.00 H new ATOM 0 HG LEU A 36 5.940 -3.394 -6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.204 -1.054 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.918 -2.197 -5.540 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.797 -1.300 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.555 -1.552 -5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.245 -1.887 -3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.042 -3.112 -4.824 1.00 0.00 H new TER 485 LEU A 36