USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.784 K(o=0.78,f=-0.47) USER MOD Set 2.1: A 24 THR OG1 : rot -52:sc= 1.95 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.37! K(o=0.58!,f=-0.4) USER MOD Single : A 2 GLN : amide:sc= -0.846 K(o=-0.85,f=-1.6) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.82 X(o=-1.8,f=-2.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.22) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.452 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0528 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00842 USER MOD Single : A 23 THR OG1 : rot -53:sc= -0.422! USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 171:sc= -1.33 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 0.456 -3.697 -6.631 1.00 0.00 N ATOM 18 CA GLN A 2 0.508 -4.357 -5.357 1.00 0.00 C ATOM 19 C GLN A 2 -0.793 -5.090 -5.083 1.00 0.00 C ATOM 20 O GLN A 2 -1.885 -4.565 -5.333 1.00 0.00 O ATOM 21 CB GLN A 2 0.840 -3.376 -4.240 1.00 0.00 C ATOM 22 CG GLN A 2 1.227 -4.098 -2.973 1.00 0.00 C ATOM 23 CD GLN A 2 2.410 -5.038 -3.202 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.291 -4.786 -4.020 1.00 0.00 O ATOM 25 NE2 GLN A 2 2.374 -6.164 -2.576 1.00 0.00 N ATOM 0 HA GLN A 2 1.310 -5.095 -5.388 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.657 -2.726 -4.555 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.021 -2.736 -4.048 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.483 -3.371 -2.202 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.375 -4.668 -2.603 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.632 -6.349 -1.901 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.088 -6.870 -2.755 1.00 0.00 H new ATOM 34 N SER A 3 -0.661 -6.305 -4.595 1.00 0.00 N ATOM 35 CA SER A 3 -1.775 -7.177 -4.313 1.00 0.00 C ATOM 36 C SER A 3 -2.603 -6.699 -3.103 1.00 0.00 C ATOM 37 O SER A 3 -2.160 -5.842 -2.313 1.00 0.00 O ATOM 38 CB SER A 3 -1.227 -8.572 -4.070 1.00 0.00 C ATOM 39 OG SER A 3 -0.413 -8.969 -5.171 1.00 0.00 O ATOM 0 H SER A 3 0.245 -6.721 -4.379 1.00 0.00 H new ATOM 0 HA SER A 3 -2.454 -7.172 -5.166 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.643 -8.588 -3.150 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.048 -9.277 -3.939 1.00 0.00 H new ATOM 0 HG SER A 3 -0.060 -9.869 -5.009 1.00 0.00 H new ATOM 45 N HIS A 4 -3.792 -7.266 -2.965 1.00 0.00 N ATOM 46 CA HIS A 4 -4.707 -6.920 -1.901 1.00 0.00 C ATOM 47 C HIS A 4 -4.096 -7.349 -0.566 1.00 0.00 C ATOM 48 O HIS A 4 -3.602 -8.468 -0.441 1.00 0.00 O ATOM 49 CB HIS A 4 -6.070 -7.609 -2.133 1.00 0.00 C ATOM 50 CG HIS A 4 -7.213 -7.030 -1.338 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.448 -7.620 -1.235 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.321 -5.860 -0.691 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.257 -6.823 -0.571 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.592 -5.748 -0.231 1.00 0.00 N ATOM 0 H HIS A 4 -4.147 -7.984 -3.596 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.874 -5.843 -1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.316 -7.549 -3.193 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.974 -8.667 -1.887 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.533 -5.133 -0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.294 -7.022 -0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.967 -4.957 0.293 1.00 0.00 H new ATOM 63 N TYR A 5 -4.106 -6.423 0.394 1.00 0.00 N ATOM 64 CA TYR A 5 -3.517 -6.585 1.733 1.00 0.00 C ATOM 65 C TYR A 5 -1.994 -6.470 1.696 1.00 0.00 C ATOM 66 O TYR A 5 -1.318 -6.662 2.711 1.00 0.00 O ATOM 67 CB TYR A 5 -3.982 -7.867 2.466 1.00 0.00 C ATOM 68 CG TYR A 5 -5.462 -7.891 2.810 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.388 -8.482 1.963 1.00 0.00 C ATOM 70 CD2 TYR A 5 -5.925 -7.324 3.987 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.731 -8.504 2.279 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.269 -7.343 4.310 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.167 -7.934 3.451 1.00 0.00 C ATOM 74 OH TYR A 5 -9.507 -7.955 3.767 1.00 0.00 O ATOM 0 H TYR A 5 -4.537 -5.508 0.261 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.900 -5.755 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.752 -8.731 1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.406 -7.975 3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.052 -8.933 1.041 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.223 -6.859 4.664 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.438 -8.968 1.607 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.612 -6.896 5.231 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.647 -7.511 4.629 1.00 0.00 H new ATOM 84 N GLY A 6 -1.473 -6.075 0.560 1.00 0.00 N ATOM 85 CA GLY A 6 -0.067 -5.857 0.431 1.00 0.00 C ATOM 86 C GLY A 6 0.266 -4.413 0.684 1.00 0.00 C ATOM 87 O GLY A 6 -0.647 -3.569 0.780 1.00 0.00 O ATOM 0 H GLY A 6 -2.011 -5.899 -0.288 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.472 -6.490 1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.261 -6.143 -0.568 1.00 0.00 H new ATOM 91 N GLN A 7 1.534 -4.110 0.782 1.00 0.00 N ATOM 92 CA GLN A 7 1.968 -2.766 1.051 1.00 0.00 C ATOM 93 C GLN A 7 2.138 -2.008 -0.249 1.00 0.00 C ATOM 94 O GLN A 7 3.070 -2.283 -1.001 1.00 0.00 O ATOM 95 CB GLN A 7 3.304 -2.766 1.807 1.00 0.00 C ATOM 96 CG GLN A 7 3.764 -1.382 2.250 1.00 0.00 C ATOM 97 CD GLN A 7 5.180 -1.356 2.775 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.686 -2.343 3.313 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.821 -0.218 2.644 1.00 0.00 N ATOM 0 H GLN A 7 2.291 -4.785 0.678 1.00 0.00 H new ATOM 0 HA GLN A 7 1.210 -2.282 1.667 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.213 -3.406 2.685 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.071 -3.206 1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.685 -0.695 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.091 -1.015 3.025 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.365 0.575 2.192 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.775 -0.127 2.994 1.00 0.00 H new ATOM 108 N CYS A 8 1.220 -1.092 -0.532 1.00 0.00 N ATOM 109 CA CYS A 8 1.343 -0.224 -1.707 1.00 0.00 C ATOM 110 C CYS A 8 2.530 0.666 -1.545 1.00 0.00 C ATOM 111 O CYS A 8 3.270 0.912 -2.472 1.00 0.00 O ATOM 112 CB CYS A 8 0.089 0.612 -1.919 1.00 0.00 C ATOM 113 SG CYS A 8 -0.628 1.313 -0.397 1.00 0.00 S ATOM 0 H CYS A 8 0.385 -0.928 0.030 1.00 0.00 H new ATOM 0 HA CYS A 8 1.471 -0.855 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.324 1.428 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.664 -0.006 -2.408 1.00 0.00 H new ATOM 118 N GLY A 9 2.710 1.162 -0.356 1.00 0.00 N ATOM 119 CA GLY A 9 3.869 1.900 -0.112 1.00 0.00 C ATOM 120 C GLY A 9 3.636 3.246 0.444 1.00 0.00 C ATOM 121 O GLY A 9 2.949 4.079 -0.147 1.00 0.00 O ATOM 0 H GLY A 9 2.071 1.061 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.501 1.341 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.424 1.998 -1.045 1.00 0.00 H new ATOM 125 N GLY A 10 4.177 3.439 1.599 1.00 0.00 N ATOM 126 CA GLY A 10 4.230 4.708 2.208 1.00 0.00 C ATOM 127 C GLY A 10 5.562 5.319 1.810 1.00 0.00 C ATOM 128 O GLY A 10 6.146 4.918 0.784 1.00 0.00 O ATOM 0 H GLY A 10 4.603 2.695 2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.401 5.333 1.876 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.150 4.622 3.292 1.00 0.00 H new ATOM 132 N ILE A 11 6.046 6.244 2.582 1.00 0.00 N ATOM 133 CA ILE A 11 7.339 6.865 2.348 1.00 0.00 C ATOM 134 C ILE A 11 8.447 5.786 2.336 1.00 0.00 C ATOM 135 O ILE A 11 8.456 4.881 3.177 1.00 0.00 O ATOM 136 CB ILE A 11 7.658 7.900 3.466 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.537 8.946 3.568 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.007 8.579 3.211 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.708 9.931 4.707 1.00 0.00 C ATOM 0 H ILE A 11 5.559 6.601 3.404 1.00 0.00 H new ATOM 0 HA ILE A 11 7.304 7.374 1.385 1.00 0.00 H new ATOM 0 HB ILE A 11 7.720 7.368 4.415 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.484 9.498 2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.584 8.430 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.208 9.298 4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.796 7.827 3.194 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.978 9.096 2.252 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.875 10.634 4.708 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.729 9.392 5.654 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.643 10.476 4.579 1.00 0.00 H new ATOM 151 N GLY A 12 9.312 5.840 1.347 1.00 0.00 N ATOM 152 CA GLY A 12 10.436 4.927 1.309 1.00 0.00 C ATOM 153 C GLY A 12 10.215 3.782 0.357 1.00 0.00 C ATOM 154 O GLY A 12 11.165 3.090 -0.053 1.00 0.00 O ATOM 0 H GLY A 12 9.262 6.496 0.568 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.333 5.472 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.615 4.534 2.310 1.00 0.00 H new ATOM 158 N TYR A 13 8.983 3.572 0.001 1.00 0.00 N ATOM 159 CA TYR A 13 8.636 2.507 -0.884 1.00 0.00 C ATOM 160 C TYR A 13 8.617 3.070 -2.299 1.00 0.00 C ATOM 161 O TYR A 13 7.997 4.113 -2.547 1.00 0.00 O ATOM 162 CB TYR A 13 7.268 1.948 -0.486 1.00 0.00 C ATOM 163 CG TYR A 13 6.877 0.619 -1.116 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.436 0.539 -2.424 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.918 -0.552 -0.374 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.050 -0.664 -2.974 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.538 -1.759 -0.918 1.00 0.00 C ATOM 168 CZ TYR A 13 6.106 -1.808 -2.220 1.00 0.00 C ATOM 169 OH TYR A 13 5.709 -3.008 -2.769 1.00 0.00 O ATOM 0 H TYR A 13 8.193 4.135 0.317 1.00 0.00 H new ATOM 0 HA TYR A 13 9.357 1.691 -0.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.247 1.833 0.598 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.508 2.686 -0.743 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.393 1.435 -3.025 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.255 -0.517 0.652 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.704 -0.706 -3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.580 -2.660 -0.324 1.00 0.00 H new ATOM 0 HH TYR A 13 5.811 -3.721 -2.105 1.00 0.00 H new ATOM 179 N SER A 14 9.325 2.427 -3.191 1.00 0.00 N ATOM 180 CA SER A 14 9.419 2.875 -4.559 1.00 0.00 C ATOM 181 C SER A 14 9.112 1.737 -5.546 1.00 0.00 C ATOM 182 O SER A 14 9.413 1.831 -6.739 1.00 0.00 O ATOM 183 CB SER A 14 10.810 3.463 -4.790 1.00 0.00 C ATOM 184 OG SER A 14 11.824 2.575 -4.323 1.00 0.00 O ATOM 0 H SER A 14 9.853 1.578 -2.991 1.00 0.00 H new ATOM 0 HA SER A 14 8.671 3.647 -4.739 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.954 3.659 -5.853 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.894 4.420 -4.275 1.00 0.00 H new ATOM 0 HG SER A 14 12.706 2.972 -4.483 1.00 0.00 H new ATOM 190 N GLY A 15 8.522 0.669 -5.041 1.00 0.00 N ATOM 191 CA GLY A 15 8.123 -0.444 -5.893 1.00 0.00 C ATOM 192 C GLY A 15 6.722 -0.220 -6.457 1.00 0.00 C ATOM 193 O GLY A 15 6.413 0.900 -6.898 1.00 0.00 O ATOM 0 H GLY A 15 8.308 0.546 -4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.835 -0.556 -6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.146 -1.372 -5.321 1.00 0.00 H new ATOM 197 N PRO A 16 5.857 -1.255 -6.490 1.00 0.00 N ATOM 198 CA PRO A 16 4.461 -1.113 -6.913 1.00 0.00 C ATOM 199 C PRO A 16 3.669 -0.263 -5.932 1.00 0.00 C ATOM 200 O PRO A 16 3.141 -0.765 -4.949 1.00 0.00 O ATOM 201 CB PRO A 16 3.913 -2.548 -6.897 1.00 0.00 C ATOM 202 CG PRO A 16 5.110 -3.421 -6.882 1.00 0.00 C ATOM 203 CD PRO A 16 6.169 -2.648 -6.146 1.00 0.00 C ATOM 0 HA PRO A 16 4.384 -0.627 -7.886 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.288 -2.721 -6.021 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.294 -2.743 -7.773 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.898 -4.367 -6.383 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.433 -3.660 -7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.120 -2.819 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.172 -2.929 -6.468 1.00 0.00 H new ATOM 211 N THR A 17 3.626 1.020 -6.187 1.00 0.00 N ATOM 212 CA THR A 17 2.927 1.941 -5.334 1.00 0.00 C ATOM 213 C THR A 17 1.477 2.098 -5.762 1.00 0.00 C ATOM 214 O THR A 17 0.699 2.851 -5.162 1.00 0.00 O ATOM 215 CB THR A 17 3.658 3.293 -5.287 1.00 0.00 C ATOM 216 OG1 THR A 17 4.168 3.612 -6.598 1.00 0.00 O ATOM 217 CG2 THR A 17 4.804 3.248 -4.294 1.00 0.00 C ATOM 0 H THR A 17 4.076 1.454 -6.993 1.00 0.00 H new ATOM 0 HA THR A 17 2.918 1.532 -4.324 1.00 0.00 H new ATOM 0 HB THR A 17 2.952 4.060 -4.969 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.632 4.475 -6.567 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.308 4.214 -4.276 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.416 3.023 -3.301 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.512 2.475 -4.591 1.00 0.00 H new ATOM 225 N VAL A 18 1.122 1.386 -6.799 1.00 0.00 N ATOM 226 CA VAL A 18 -0.218 1.364 -7.289 1.00 0.00 C ATOM 227 C VAL A 18 -0.827 0.024 -6.909 1.00 0.00 C ATOM 228 O VAL A 18 -0.214 -1.032 -7.133 1.00 0.00 O ATOM 229 CB VAL A 18 -0.262 1.552 -8.833 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.698 1.573 -9.348 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.461 2.827 -9.243 1.00 0.00 C ATOM 0 H VAL A 18 1.768 0.801 -7.329 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.781 2.187 -6.849 1.00 0.00 H new ATOM 0 HB VAL A 18 0.249 0.700 -9.282 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.695 1.706 -10.430 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.187 0.631 -9.099 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.239 2.397 -8.883 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.417 2.938 -10.326 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.018 3.685 -8.771 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.502 2.773 -8.925 1.00 0.00 H new ATOM 241 N CYS A 19 -1.971 0.060 -6.306 1.00 0.00 N ATOM 242 CA CYS A 19 -2.658 -1.140 -5.904 1.00 0.00 C ATOM 243 C CYS A 19 -3.375 -1.760 -7.082 1.00 0.00 C ATOM 244 O CYS A 19 -3.678 -1.071 -8.068 1.00 0.00 O ATOM 245 CB CYS A 19 -3.640 -0.833 -4.789 1.00 0.00 C ATOM 246 SG CYS A 19 -2.850 -0.220 -3.277 1.00 0.00 S ATOM 0 H CYS A 19 -2.463 0.923 -6.074 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.922 -1.854 -5.535 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.357 -0.091 -5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.204 -1.735 -4.554 1.00 0.00 H new ATOM 251 N ALA A 20 -3.611 -3.056 -6.999 1.00 0.00 N ATOM 252 CA ALA A 20 -4.311 -3.790 -8.035 1.00 0.00 C ATOM 253 C ALA A 20 -5.747 -3.290 -8.181 1.00 0.00 C ATOM 254 O ALA A 20 -6.302 -2.663 -7.248 1.00 0.00 O ATOM 255 CB ALA A 20 -4.291 -5.282 -7.732 1.00 0.00 C ATOM 0 H ALA A 20 -3.321 -3.631 -6.208 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.797 -3.621 -8.981 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.820 -5.820 -8.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.259 -5.630 -7.685 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.779 -5.465 -6.775 1.00 0.00 H new ATOM 261 N SER A 21 -6.326 -3.569 -9.331 1.00 0.00 N ATOM 262 CA SER A 21 -7.663 -3.147 -9.688 1.00 0.00 C ATOM 263 C SER A 21 -8.686 -3.479 -8.594 1.00 0.00 C ATOM 264 O SER A 21 -8.855 -4.654 -8.213 1.00 0.00 O ATOM 265 CB SER A 21 -8.054 -3.847 -10.980 1.00 0.00 C ATOM 266 OG SER A 21 -7.057 -3.655 -11.978 1.00 0.00 O ATOM 0 H SER A 21 -5.866 -4.111 -10.063 1.00 0.00 H new ATOM 0 HA SER A 21 -7.663 -2.064 -9.811 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.190 -4.913 -10.795 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.009 -3.460 -11.334 1.00 0.00 H new ATOM 0 HG SER A 21 -7.325 -4.114 -12.801 1.00 0.00 H new ATOM 272 N GLY A 22 -9.302 -2.448 -8.052 1.00 0.00 N ATOM 273 CA GLY A 22 -10.349 -2.626 -7.090 1.00 0.00 C ATOM 274 C GLY A 22 -9.932 -2.294 -5.677 1.00 0.00 C ATOM 275 O GLY A 22 -10.780 -2.170 -4.794 1.00 0.00 O ATOM 0 H GLY A 22 -9.087 -1.475 -8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.196 -1.999 -7.367 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.692 -3.660 -7.126 1.00 0.00 H new ATOM 279 N THR A 23 -8.655 -2.129 -5.445 1.00 0.00 N ATOM 280 CA THR A 23 -8.187 -1.887 -4.096 1.00 0.00 C ATOM 281 C THR A 23 -7.671 -0.461 -3.921 1.00 0.00 C ATOM 282 O THR A 23 -7.249 0.188 -4.904 1.00 0.00 O ATOM 283 CB THR A 23 -7.118 -2.923 -3.680 1.00 0.00 C ATOM 284 OG1 THR A 23 -6.004 -2.894 -4.578 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.712 -4.314 -3.693 1.00 0.00 C ATOM 0 H THR A 23 -7.926 -2.156 -6.158 1.00 0.00 H new ATOM 0 HA THR A 23 -9.043 -2.004 -3.432 1.00 0.00 H new ATOM 0 HB THR A 23 -6.779 -2.669 -2.676 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.323 -3.000 -5.499 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.951 -5.037 -3.399 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.546 -4.360 -2.993 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.067 -4.549 -4.697 1.00 0.00 H new ATOM 293 N THR A 24 -7.729 0.044 -2.702 1.00 0.00 N ATOM 294 CA THR A 24 -7.277 1.383 -2.419 1.00 0.00 C ATOM 295 C THR A 24 -6.031 1.374 -1.554 1.00 0.00 C ATOM 296 O THR A 24 -5.913 0.560 -0.634 1.00 0.00 O ATOM 297 CB THR A 24 -8.386 2.234 -1.741 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.891 1.583 -0.546 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.530 2.491 -2.701 1.00 0.00 C ATOM 0 H THR A 24 -8.088 -0.461 -1.892 1.00 0.00 H new ATOM 0 HA THR A 24 -7.033 1.841 -3.378 1.00 0.00 H new ATOM 0 HB THR A 24 -7.938 3.186 -1.457 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.160 0.666 -0.762 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.294 3.089 -2.204 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.159 3.029 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.961 1.541 -3.017 1.00 0.00 H new ATOM 307 N CYS A 25 -5.107 2.252 -1.852 1.00 0.00 N ATOM 308 CA CYS A 25 -3.910 2.370 -1.070 1.00 0.00 C ATOM 309 C CYS A 25 -4.191 3.263 0.110 1.00 0.00 C ATOM 310 O CYS A 25 -4.379 4.475 -0.033 1.00 0.00 O ATOM 311 CB CYS A 25 -2.747 2.931 -1.895 1.00 0.00 C ATOM 312 SG CYS A 25 -1.197 3.184 -0.948 1.00 0.00 S ATOM 0 H CYS A 25 -5.165 2.899 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.614 1.378 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.545 2.252 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.052 3.883 -2.330 1.00 0.00 H new ATOM 317 N GLN A 26 -4.277 2.672 1.250 1.00 0.00 N ATOM 318 CA GLN A 26 -4.554 3.379 2.453 1.00 0.00 C ATOM 319 C GLN A 26 -3.281 3.524 3.240 1.00 0.00 C ATOM 320 O GLN A 26 -2.673 2.524 3.661 1.00 0.00 O ATOM 321 CB GLN A 26 -5.633 2.638 3.238 1.00 0.00 C ATOM 322 CG GLN A 26 -6.956 2.585 2.485 1.00 0.00 C ATOM 323 CD GLN A 26 -8.003 1.692 3.118 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.040 1.488 4.342 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.873 1.160 2.301 1.00 0.00 N ATOM 0 H GLN A 26 -4.155 1.667 1.376 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.931 4.378 2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.295 1.623 3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.783 3.129 4.199 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.357 3.596 2.408 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.768 2.239 1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.814 1.348 1.300 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.611 0.557 2.664 1.00 0.00 H new ATOM 334 N VAL A 27 -2.844 4.748 3.398 1.00 0.00 N ATOM 335 CA VAL A 27 -1.636 5.029 4.119 1.00 0.00 C ATOM 336 C VAL A 27 -1.960 5.020 5.608 1.00 0.00 C ATOM 337 O VAL A 27 -2.575 5.945 6.137 1.00 0.00 O ATOM 338 CB VAL A 27 -0.983 6.381 3.662 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.329 6.644 4.363 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.797 6.407 2.149 1.00 0.00 C ATOM 0 H VAL A 27 -3.317 5.573 3.030 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.893 4.261 3.906 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.668 7.180 3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.744 7.590 4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.163 6.694 5.439 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.028 5.838 4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.343 7.353 1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.149 5.584 1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.766 6.302 1.661 1.00 0.00 H new ATOM 350 N LEU A 28 -1.621 3.930 6.250 1.00 0.00 N ATOM 351 CA LEU A 28 -1.924 3.717 7.656 1.00 0.00 C ATOM 352 C LEU A 28 -0.915 4.452 8.502 1.00 0.00 C ATOM 353 O LEU A 28 -1.256 5.254 9.364 1.00 0.00 O ATOM 354 CB LEU A 28 -1.892 2.212 7.962 1.00 0.00 C ATOM 355 CG LEU A 28 -2.852 1.344 7.134 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.686 -0.114 7.471 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.273 1.756 7.370 1.00 0.00 C ATOM 0 H LEU A 28 -1.122 3.155 5.814 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.919 4.100 7.885 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.876 1.849 7.805 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.122 2.070 9.018 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.608 1.491 6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.377 -0.707 6.871 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.663 -0.423 7.257 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.898 -0.269 8.529 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.937 1.129 6.775 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.515 1.640 8.426 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.402 2.799 7.081 1.00 0.00 H new ATOM 369 N ASN A 29 0.318 4.192 8.208 1.00 0.00 N ATOM 370 CA ASN A 29 1.439 4.817 8.853 1.00 0.00 C ATOM 371 C ASN A 29 2.164 5.535 7.748 1.00 0.00 C ATOM 372 O ASN A 29 1.879 5.242 6.592 1.00 0.00 O ATOM 373 CB ASN A 29 2.366 3.766 9.477 1.00 0.00 C ATOM 374 CG ASN A 29 1.742 2.924 10.555 1.00 0.00 C ATOM 375 OD1 ASN A 29 1.234 1.775 10.183 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.757 3.288 11.723 1.00 0.00 N flip ATOM 0 H ASN A 29 0.586 3.518 7.491 1.00 0.00 H new ATOM 0 HA ASN A 29 1.123 5.482 9.657 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.727 3.108 8.687 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.237 4.273 9.892 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.162 4.191 11.971 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.364 2.689 12.449 1.00 0.00 H new ATOM 383 N PRO A 30 3.130 6.433 8.023 1.00 0.00 N ATOM 384 CA PRO A 30 3.783 7.192 6.959 1.00 0.00 C ATOM 385 C PRO A 30 4.521 6.294 5.975 1.00 0.00 C ATOM 386 O PRO A 30 4.592 6.597 4.796 1.00 0.00 O ATOM 387 CB PRO A 30 4.785 8.087 7.686 1.00 0.00 C ATOM 388 CG PRO A 30 4.343 8.097 9.111 1.00 0.00 C ATOM 389 CD PRO A 30 3.678 6.776 9.350 1.00 0.00 C ATOM 0 HA PRO A 30 3.051 7.744 6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.799 7.699 7.592 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.788 9.094 7.268 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.192 8.233 9.781 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.653 8.920 9.299 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.387 6.025 9.700 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.894 6.850 10.103 1.00 0.00 H new ATOM 397 N TYR A 31 5.053 5.184 6.464 1.00 0.00 N ATOM 398 CA TYR A 31 5.816 4.290 5.623 1.00 0.00 C ATOM 399 C TYR A 31 5.004 3.023 5.295 1.00 0.00 C ATOM 400 O TYR A 31 5.231 2.373 4.263 1.00 0.00 O ATOM 401 CB TYR A 31 7.127 3.913 6.321 1.00 0.00 C ATOM 402 CG TYR A 31 7.958 5.094 6.813 1.00 0.00 C ATOM 403 CD1 TYR A 31 8.969 5.620 6.036 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.729 5.673 8.064 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.730 6.678 6.469 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.490 6.737 8.504 1.00 0.00 C ATOM 407 CZ TYR A 31 9.490 7.234 7.699 1.00 0.00 C ATOM 408 OH TYR A 31 10.259 8.290 8.131 1.00 0.00 O ATOM 0 H TYR A 31 4.968 4.886 7.436 1.00 0.00 H new ATOM 0 HA TYR A 31 6.043 4.801 4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.897 3.271 7.171 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.732 3.324 5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.167 5.190 5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.945 5.282 8.696 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.516 7.071 5.842 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.302 7.176 9.473 1.00 0.00 H new ATOM 0 HH TYR A 31 9.961 8.569 9.022 1.00 0.00 H new ATOM 418 N TYR A 32 4.034 2.695 6.137 1.00 0.00 N ATOM 419 CA TYR A 32 3.202 1.527 5.901 1.00 0.00 C ATOM 420 C TYR A 32 1.866 1.928 5.331 1.00 0.00 C ATOM 421 O TYR A 32 1.047 2.565 5.995 1.00 0.00 O ATOM 422 CB TYR A 32 2.983 0.693 7.177 1.00 0.00 C ATOM 423 CG TYR A 32 2.166 -0.584 6.952 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.904 -0.759 7.531 1.00 0.00 C ATOM 425 CD2 TYR A 32 2.663 -1.615 6.160 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.183 -1.923 7.323 1.00 0.00 C ATOM 427 CE2 TYR A 32 1.937 -2.776 5.950 1.00 0.00 C ATOM 428 CZ TYR A 32 0.699 -2.921 6.538 1.00 0.00 C ATOM 429 OH TYR A 32 -0.037 -4.080 6.337 1.00 0.00 O ATOM 0 H TYR A 32 3.806 3.217 6.983 1.00 0.00 H new ATOM 0 HA TYR A 32 3.738 0.907 5.182 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.953 0.423 7.594 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.477 1.310 7.920 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.487 0.023 8.148 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.634 -1.508 5.700 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.788 -2.045 7.780 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.339 -3.563 5.329 1.00 0.00 H new ATOM 0 HH TYR A 32 0.465 -4.690 5.757 1.00 0.00 H new ATOM 439 N SER A 33 1.641 1.537 4.135 1.00 0.00 N ATOM 440 CA SER A 33 0.413 1.777 3.461 1.00 0.00 C ATOM 441 C SER A 33 -0.031 0.445 2.913 1.00 0.00 C ATOM 442 O SER A 33 0.816 -0.353 2.522 1.00 0.00 O ATOM 443 CB SER A 33 0.654 2.785 2.357 1.00 0.00 C ATOM 444 OG SER A 33 1.281 3.936 2.886 1.00 0.00 O ATOM 0 H SER A 33 2.324 1.025 3.576 1.00 0.00 H new ATOM 0 HA SER A 33 -0.357 2.186 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.279 2.344 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.292 3.058 1.889 1.00 0.00 H new ATOM 0 HG SER A 33 1.565 4.520 2.152 1.00 0.00 H new ATOM 450 N GLN A 34 -1.297 0.180 2.905 1.00 0.00 N ATOM 451 CA GLN A 34 -1.762 -1.117 2.500 1.00 0.00 C ATOM 452 C GLN A 34 -2.880 -0.987 1.480 1.00 0.00 C ATOM 453 O GLN A 34 -3.617 -0.002 1.485 1.00 0.00 O ATOM 454 CB GLN A 34 -2.216 -1.899 3.741 1.00 0.00 C ATOM 455 CG GLN A 34 -2.552 -3.355 3.489 1.00 0.00 C ATOM 456 CD GLN A 34 -2.891 -4.097 4.757 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.404 -3.527 5.706 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.573 -5.354 4.798 1.00 0.00 N ATOM 0 H GLN A 34 -2.029 0.838 3.172 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.951 -1.666 2.021 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.429 -1.848 4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.092 -1.407 4.163 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.394 -3.416 2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.706 -3.841 3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.145 -5.799 3.986 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.751 -5.898 5.643 1.00 0.00 H new ATOM 467 N CYS A 35 -2.967 -1.947 0.594 1.00 0.00 N ATOM 468 CA CYS A 35 -4.001 -1.975 -0.411 1.00 0.00 C ATOM 469 C CYS A 35 -5.216 -2.698 0.122 1.00 0.00 C ATOM 470 O CYS A 35 -5.196 -3.928 0.284 1.00 0.00 O ATOM 471 CB CYS A 35 -3.503 -2.680 -1.673 1.00 0.00 C ATOM 472 SG CYS A 35 -2.066 -1.893 -2.442 1.00 0.00 S ATOM 0 H CYS A 35 -2.320 -2.735 0.549 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.267 -0.948 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.249 -3.711 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.315 -2.718 -2.399 1.00 0.00 H new ATOM 477 N LEU A 36 -6.239 -1.958 0.423 1.00 0.00 N ATOM 478 CA LEU A 36 -7.471 -2.506 0.902 1.00 0.00 C ATOM 479 C LEU A 36 -8.532 -2.244 -0.125 1.00 0.00 C ATOM 480 O LEU A 36 -9.024 -3.202 -0.728 1.00 0.00 O ATOM 481 CB LEU A 36 -7.902 -1.944 2.275 1.00 0.00 C ATOM 482 CG LEU A 36 -7.007 -2.239 3.496 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.635 -3.704 3.595 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.791 -1.341 3.552 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.817 -1.063 -0.403 1.00 0.00 O ATOM 0 H LEU A 36 -6.241 -0.941 0.342 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.325 -3.576 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.989 -0.862 2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.899 -2.326 2.493 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.606 -2.006 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.005 -3.861 4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.540 -4.304 3.688 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.092 -4.003 2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.195 -1.590 4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.191 -1.485 2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.110 -0.300 3.613 1.00 0.00 H new