USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 150:sc= -0.33 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.56 X(o=-1.9,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot 9:sc= 1.68 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.703 K(o=2.4,f=1.1) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.452 F(o=-0.44!,f=0.37) USER MOD Set 3.2: A 13 TYR OH : rot -42:sc= 0.823 USER MOD Single : A 1 THR N :NH3+ 158:sc= 0.295 (180deg=0.0674) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.0289 F(o=-1.1,f=0.029) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0313 K(o=0.031,f=-0.65) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -54:sc= -0.0043 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00165 F(o=-2.3,f=-0.0017) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 155:sc= 0.232 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.295 2.210 9.282 1.00 0.00 N ATOM 2 CA THR A 1 3.579 3.197 8.523 1.00 0.00 C ATOM 3 C THR A 1 3.987 3.078 7.056 1.00 0.00 C ATOM 4 O THR A 1 5.163 2.945 6.751 1.00 0.00 O ATOM 5 CB THR A 1 3.936 4.573 9.081 1.00 0.00 C ATOM 6 OG1 THR A 1 3.896 4.480 10.516 1.00 0.00 O ATOM 7 CG2 THR A 1 2.929 5.619 8.629 1.00 0.00 C ATOM 0 H1 THR A 1 4.330 2.498 10.281 1.00 0.00 H new ATOM 0 H2 THR A 1 3.811 1.293 9.203 1.00 0.00 H new ATOM 0 H3 THR A 1 5.263 2.123 8.913 1.00 0.00 H new ATOM 0 HA THR A 1 2.501 3.050 8.595 1.00 0.00 H new ATOM 0 HB THR A 1 4.922 4.870 8.724 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.123 5.350 10.907 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.205 6.591 9.039 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.924 5.673 7.540 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.935 5.344 8.983 1.00 0.00 H new ATOM 17 N GLN A 2 3.030 3.087 6.167 1.00 0.00 N ATOM 18 CA GLN A 2 3.296 2.936 4.764 1.00 0.00 C ATOM 19 C GLN A 2 3.564 4.296 4.139 1.00 0.00 C ATOM 20 O GLN A 2 2.750 5.224 4.274 1.00 0.00 O ATOM 21 CB GLN A 2 2.116 2.254 4.072 1.00 0.00 C ATOM 22 CG GLN A 2 2.383 1.888 2.626 1.00 0.00 C ATOM 23 CD GLN A 2 3.524 0.909 2.486 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.219 -0.341 2.541 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 4.677 1.296 2.351 1.00 0.00 N flip ATOM 0 H GLN A 2 2.043 3.200 6.397 1.00 0.00 H new ATOM 0 HA GLN A 2 4.179 2.310 4.636 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.856 1.351 4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.250 2.914 4.116 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.482 1.457 2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.611 2.792 2.060 1.00 0.00 H new ATOM 0 HE21 GLN A 2 4.878 2.295 2.312 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.437 0.619 2.278 1.00 0.00 H new ATOM 34 N SER A 3 4.710 4.419 3.509 1.00 0.00 N ATOM 35 CA SER A 3 5.104 5.629 2.845 1.00 0.00 C ATOM 36 C SER A 3 4.216 5.937 1.628 1.00 0.00 C ATOM 37 O SER A 3 3.511 5.055 1.096 1.00 0.00 O ATOM 38 CB SER A 3 6.614 5.597 2.461 1.00 0.00 C ATOM 39 OG SER A 3 7.001 4.587 1.451 1.00 0.00 O ATOM 0 H SER A 3 5.399 3.670 3.446 1.00 0.00 H new ATOM 0 HA SER A 3 4.960 6.445 3.553 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.896 6.582 2.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.196 5.420 3.366 1.00 0.00 H new ATOM 0 HG SER A 3 7.964 4.649 1.279 1.00 0.00 H new ATOM 44 N HIS A 4 4.231 7.194 1.215 1.00 0.00 N ATOM 45 CA HIS A 4 3.472 7.667 0.070 1.00 0.00 C ATOM 46 C HIS A 4 3.925 6.894 -1.175 1.00 0.00 C ATOM 47 O HIS A 4 5.124 6.791 -1.432 1.00 0.00 O ATOM 48 CB HIS A 4 3.715 9.178 -0.093 1.00 0.00 C ATOM 49 CG HIS A 4 2.815 9.893 -1.064 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.540 9.655 -1.433 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 3.169 11.059 -1.687 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 1.155 10.669 -2.251 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 2.148 11.506 -2.387 1.00 0.00 N flip ATOM 0 H HIS A 4 4.778 7.924 1.672 1.00 0.00 H new ATOM 0 HA HIS A 4 2.404 7.500 0.212 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.609 9.650 0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.748 9.327 -0.409 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.969 8.859 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.135 11.537 -1.615 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.184 10.767 -2.714 1.00 0.00 H new ATOM 62 N TYR A 5 2.948 6.348 -1.913 1.00 0.00 N ATOM 63 CA TYR A 5 3.152 5.490 -3.107 1.00 0.00 C ATOM 64 C TYR A 5 3.488 4.045 -2.734 1.00 0.00 C ATOM 65 O TYR A 5 3.833 3.227 -3.605 1.00 0.00 O ATOM 66 CB TYR A 5 4.167 6.044 -4.124 1.00 0.00 C ATOM 67 CG TYR A 5 3.757 7.334 -4.785 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.275 8.548 -4.366 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.852 7.336 -5.835 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.904 9.725 -4.973 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.477 8.509 -6.448 1.00 0.00 C ATOM 72 CZ TYR A 5 3.007 9.700 -6.013 1.00 0.00 C ATOM 73 OH TYR A 5 2.633 10.872 -6.611 1.00 0.00 O ATOM 0 H TYR A 5 1.962 6.491 -1.696 1.00 0.00 H new ATOM 0 HA TYR A 5 2.186 5.499 -3.612 1.00 0.00 H new ATOM 0 HB2 TYR A 5 5.120 6.198 -3.618 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.334 5.293 -4.896 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.982 8.571 -3.550 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.434 6.401 -6.178 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.316 10.664 -4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.771 8.494 -7.265 1.00 0.00 H new ATOM 0 HH TYR A 5 1.994 10.683 -7.330 1.00 0.00 H new ATOM 83 N GLY A 6 3.374 3.732 -1.462 1.00 0.00 N ATOM 84 CA GLY A 6 3.569 2.381 -1.013 1.00 0.00 C ATOM 85 C GLY A 6 2.275 1.604 -1.100 1.00 0.00 C ATOM 86 O GLY A 6 1.184 2.212 -1.156 1.00 0.00 O ATOM 0 H GLY A 6 3.147 4.399 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.333 1.896 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.932 2.382 0.015 1.00 0.00 H new ATOM 90 N GLN A 7 2.376 0.293 -1.115 1.00 0.00 N ATOM 91 CA GLN A 7 1.222 -0.565 -1.216 1.00 0.00 C ATOM 92 C GLN A 7 0.578 -0.669 0.159 1.00 0.00 C ATOM 93 O GLN A 7 1.082 -1.332 1.028 1.00 0.00 O ATOM 94 CB GLN A 7 1.626 -1.950 -1.744 1.00 0.00 C ATOM 95 CG GLN A 7 0.463 -2.837 -2.173 1.00 0.00 C ATOM 96 CD GLN A 7 0.930 -4.211 -2.642 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.047 -4.370 -3.129 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.072 -5.191 -2.561 1.00 0.00 N ATOM 0 H GLN A 7 3.264 -0.206 -1.057 1.00 0.00 H new ATOM 0 HA GLN A 7 0.505 -0.145 -1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.296 -1.818 -2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.192 -2.467 -0.969 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.229 -2.955 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.088 -2.348 -2.977 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.848 -5.030 -2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.322 -6.117 -2.907 1.00 0.00 H new ATOM 107 N CYS A 8 -0.543 -0.030 0.329 1.00 0.00 N ATOM 108 CA CYS A 8 -1.168 0.104 1.652 1.00 0.00 C ATOM 109 C CYS A 8 -1.963 -1.113 2.099 1.00 0.00 C ATOM 110 O CYS A 8 -2.691 -1.053 3.084 1.00 0.00 O ATOM 111 CB CYS A 8 -2.044 1.336 1.698 1.00 0.00 C ATOM 112 SG CYS A 8 -3.335 1.391 0.421 1.00 0.00 S ATOM 0 H CYS A 8 -1.062 0.417 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.341 0.198 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.518 1.393 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.413 2.219 1.597 1.00 0.00 H new ATOM 117 N GLY A 9 -1.829 -2.205 1.416 1.00 0.00 N ATOM 118 CA GLY A 9 -2.527 -3.367 1.859 1.00 0.00 C ATOM 119 C GLY A 9 -3.586 -3.822 0.914 1.00 0.00 C ATOM 120 O GLY A 9 -4.727 -3.359 0.964 1.00 0.00 O ATOM 0 H GLY A 9 -1.262 -2.316 0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.812 -4.176 2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.981 -3.161 2.828 1.00 0.00 H new ATOM 124 N GLY A 10 -3.198 -4.652 0.008 1.00 0.00 N ATOM 125 CA GLY A 10 -4.142 -5.306 -0.836 1.00 0.00 C ATOM 126 C GLY A 10 -4.351 -6.686 -0.297 1.00 0.00 C ATOM 127 O GLY A 10 -3.797 -7.005 0.768 1.00 0.00 O ATOM 0 H GLY A 10 -2.224 -4.897 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.083 -4.756 -0.856 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.775 -5.347 -1.861 1.00 0.00 H new ATOM 131 N ILE A 11 -5.101 -7.508 -0.991 1.00 0.00 N ATOM 132 CA ILE A 11 -5.272 -8.897 -0.577 1.00 0.00 C ATOM 133 C ILE A 11 -3.899 -9.590 -0.545 1.00 0.00 C ATOM 134 O ILE A 11 -3.221 -9.671 -1.568 1.00 0.00 O ATOM 135 CB ILE A 11 -6.223 -9.664 -1.545 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.621 -9.022 -1.548 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.309 -11.148 -1.178 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.602 -9.678 -2.503 1.00 0.00 C ATOM 0 H ILE A 11 -5.603 -7.250 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.721 -8.907 0.416 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.808 -9.594 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.030 -9.063 -0.539 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.525 -7.968 -1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.980 -11.656 -1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.317 -11.596 -1.239 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.692 -11.250 -0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.563 -9.167 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.217 -9.613 -3.521 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.731 -10.725 -2.230 1.00 0.00 H new ATOM 150 N GLY A 12 -3.459 -9.978 0.628 1.00 0.00 N ATOM 151 CA GLY A 12 -2.210 -10.686 0.747 1.00 0.00 C ATOM 152 C GLY A 12 -1.071 -9.827 1.261 1.00 0.00 C ATOM 153 O GLY A 12 -0.001 -10.345 1.588 1.00 0.00 O ATOM 0 H GLY A 12 -3.946 -9.816 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.345 -11.534 1.418 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.937 -11.091 -0.228 1.00 0.00 H new ATOM 157 N TYR A 13 -1.270 -8.531 1.333 1.00 0.00 N ATOM 158 CA TYR A 13 -0.217 -7.652 1.814 1.00 0.00 C ATOM 159 C TYR A 13 -0.487 -7.347 3.275 1.00 0.00 C ATOM 160 O TYR A 13 -1.409 -6.598 3.605 1.00 0.00 O ATOM 161 CB TYR A 13 -0.154 -6.363 0.978 1.00 0.00 C ATOM 162 CG TYR A 13 1.047 -5.458 1.258 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.052 -4.553 2.317 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.166 -5.496 0.434 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.131 -3.719 2.539 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.252 -4.669 0.654 1.00 0.00 C ATOM 167 CZ TYR A 13 3.230 -3.780 1.704 1.00 0.00 C ATOM 168 OH TYR A 13 4.306 -2.930 1.907 1.00 0.00 O ATOM 0 H TYR A 13 -2.137 -8.062 1.070 1.00 0.00 H new ATOM 0 HA TYR A 13 0.752 -8.141 1.714 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.145 -6.635 -0.078 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.066 -5.792 1.152 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.198 -4.502 2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.188 -6.187 -0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.115 -3.021 3.363 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.114 -4.721 0.005 1.00 0.00 H new ATOM 0 HH TYR A 13 3.978 -2.033 2.126 1.00 0.00 H new ATOM 178 N SER A 14 0.290 -7.936 4.136 1.00 0.00 N ATOM 179 CA SER A 14 0.087 -7.824 5.554 1.00 0.00 C ATOM 180 C SER A 14 1.190 -6.992 6.219 1.00 0.00 C ATOM 181 O SER A 14 1.383 -7.032 7.454 1.00 0.00 O ATOM 182 CB SER A 14 0.024 -9.210 6.134 1.00 0.00 C ATOM 183 OG SER A 14 -0.965 -9.995 5.459 1.00 0.00 O ATOM 0 H SER A 14 1.089 -8.513 3.874 1.00 0.00 H new ATOM 0 HA SER A 14 -0.850 -7.301 5.746 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.998 -9.691 6.048 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.211 -9.155 7.197 1.00 0.00 H new ATOM 0 HG SER A 14 -0.991 -10.894 5.848 1.00 0.00 H new ATOM 189 N GLY A 15 1.907 -6.245 5.411 1.00 0.00 N ATOM 190 CA GLY A 15 2.936 -5.372 5.915 1.00 0.00 C ATOM 191 C GLY A 15 2.357 -4.050 6.400 1.00 0.00 C ATOM 192 O GLY A 15 1.284 -4.034 7.015 1.00 0.00 O ATOM 0 H GLY A 15 1.794 -6.226 4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.462 -5.863 6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.671 -5.183 5.132 1.00 0.00 H new ATOM 196 N PRO A 16 3.039 -2.927 6.159 1.00 0.00 N ATOM 197 CA PRO A 16 2.535 -1.621 6.556 1.00 0.00 C ATOM 198 C PRO A 16 1.273 -1.230 5.777 1.00 0.00 C ATOM 199 O PRO A 16 1.314 -0.985 4.570 1.00 0.00 O ATOM 200 CB PRO A 16 3.686 -0.653 6.266 1.00 0.00 C ATOM 201 CG PRO A 16 4.629 -1.379 5.361 1.00 0.00 C ATOM 202 CD PRO A 16 4.357 -2.853 5.500 1.00 0.00 C ATOM 0 HA PRO A 16 2.238 -1.610 7.605 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.318 0.258 5.794 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.185 -0.355 7.188 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.489 -1.060 4.328 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.662 -1.154 5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.343 -3.347 4.528 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.126 -3.344 6.096 1.00 0.00 H new ATOM 210 N THR A 17 0.158 -1.225 6.460 1.00 0.00 N ATOM 211 CA THR A 17 -1.102 -0.910 5.839 1.00 0.00 C ATOM 212 C THR A 17 -1.585 0.497 6.204 1.00 0.00 C ATOM 213 O THR A 17 -2.386 1.106 5.482 1.00 0.00 O ATOM 214 CB THR A 17 -2.162 -1.978 6.202 1.00 0.00 C ATOM 215 OG1 THR A 17 -2.217 -2.147 7.630 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.817 -3.317 5.558 1.00 0.00 C ATOM 0 H THR A 17 0.097 -1.438 7.456 1.00 0.00 H new ATOM 0 HA THR A 17 -0.953 -0.922 4.759 1.00 0.00 H new ATOM 0 HB THR A 17 -3.129 -1.640 5.830 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.891 -2.823 7.854 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.574 -4.055 5.825 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.788 -3.203 4.474 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.843 -3.652 5.914 1.00 0.00 H new ATOM 224 N VAL A 18 -1.080 1.028 7.301 1.00 0.00 N ATOM 225 CA VAL A 18 -1.467 2.351 7.730 1.00 0.00 C ATOM 226 C VAL A 18 -0.576 3.364 7.051 1.00 0.00 C ATOM 227 O VAL A 18 0.629 3.384 7.281 1.00 0.00 O ATOM 228 CB VAL A 18 -1.384 2.508 9.276 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.686 3.939 9.704 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.348 1.549 9.958 1.00 0.00 C ATOM 0 H VAL A 18 -0.404 0.563 7.907 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.507 2.516 7.448 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.365 2.269 9.580 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.620 4.016 10.789 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.963 4.615 9.248 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.691 4.211 9.382 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.278 1.671 11.039 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.366 1.764 9.633 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.091 0.524 9.691 1.00 0.00 H new ATOM 240 N CYS A 19 -1.160 4.170 6.209 1.00 0.00 N ATOM 241 CA CYS A 19 -0.429 5.171 5.456 1.00 0.00 C ATOM 242 C CYS A 19 -0.007 6.336 6.341 1.00 0.00 C ATOM 243 O CYS A 19 -0.559 6.531 7.433 1.00 0.00 O ATOM 244 CB CYS A 19 -1.290 5.676 4.312 1.00 0.00 C ATOM 245 SG CYS A 19 -1.877 4.363 3.211 1.00 0.00 S ATOM 0 H CYS A 19 -2.162 4.157 6.019 1.00 0.00 H new ATOM 0 HA CYS A 19 0.475 4.707 5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.150 6.206 4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.718 6.398 3.730 1.00 0.00 H new ATOM 250 N ALA A 20 0.990 7.079 5.885 1.00 0.00 N ATOM 251 CA ALA A 20 1.468 8.260 6.583 1.00 0.00 C ATOM 252 C ALA A 20 0.350 9.296 6.685 1.00 0.00 C ATOM 253 O ALA A 20 -0.545 9.346 5.821 1.00 0.00 O ATOM 254 CB ALA A 20 2.670 8.842 5.848 1.00 0.00 C ATOM 0 H ALA A 20 1.490 6.879 5.019 1.00 0.00 H new ATOM 0 HA ALA A 20 1.775 7.982 7.591 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.025 9.728 6.375 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.467 8.099 5.809 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.379 9.116 4.834 1.00 0.00 H new ATOM 260 N SER A 21 0.389 10.100 7.713 1.00 0.00 N ATOM 261 CA SER A 21 -0.620 11.102 7.949 1.00 0.00 C ATOM 262 C SER A 21 -0.646 12.109 6.796 1.00 0.00 C ATOM 263 O SER A 21 0.343 12.793 6.520 1.00 0.00 O ATOM 264 CB SER A 21 -0.337 11.785 9.273 1.00 0.00 C ATOM 265 OG SER A 21 -0.223 10.810 10.307 1.00 0.00 O ATOM 0 H SER A 21 1.127 10.079 8.417 1.00 0.00 H new ATOM 0 HA SER A 21 -1.604 10.635 7.998 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.584 12.364 9.204 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.137 12.486 9.509 1.00 0.00 H new ATOM 0 HG SER A 21 -0.039 11.257 11.159 1.00 0.00 H new ATOM 271 N GLY A 22 -1.753 12.139 6.095 1.00 0.00 N ATOM 272 CA GLY A 22 -1.883 13.006 4.959 1.00 0.00 C ATOM 273 C GLY A 22 -2.009 12.205 3.688 1.00 0.00 C ATOM 274 O GLY A 22 -2.422 12.721 2.655 1.00 0.00 O ATOM 0 H GLY A 22 -2.576 11.570 6.295 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.758 13.644 5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.016 13.663 4.896 1.00 0.00 H new ATOM 278 N THR A 23 -1.666 10.937 3.758 1.00 0.00 N ATOM 279 CA THR A 23 -1.796 10.072 2.614 1.00 0.00 C ATOM 280 C THR A 23 -2.931 9.095 2.862 1.00 0.00 C ATOM 281 O THR A 23 -3.162 8.675 4.007 1.00 0.00 O ATOM 282 CB THR A 23 -0.474 9.311 2.277 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.071 8.462 3.355 1.00 0.00 O ATOM 284 CG2 THR A 23 0.651 10.289 1.983 1.00 0.00 C ATOM 0 H THR A 23 -1.296 10.486 4.595 1.00 0.00 H new ATOM 0 HA THR A 23 -2.017 10.692 1.745 1.00 0.00 H new ATOM 0 HB THR A 23 -0.674 8.701 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.007 8.988 4.179 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.562 9.737 1.751 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.378 10.913 1.132 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.822 10.920 2.855 1.00 0.00 H new ATOM 292 N THR A 24 -3.655 8.763 1.839 1.00 0.00 N ATOM 293 CA THR A 24 -4.789 7.896 1.987 1.00 0.00 C ATOM 294 C THR A 24 -4.626 6.607 1.209 1.00 0.00 C ATOM 295 O THR A 24 -4.176 6.625 0.066 1.00 0.00 O ATOM 296 CB THR A 24 -6.103 8.617 1.605 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.952 9.359 0.361 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.546 9.554 2.719 1.00 0.00 C ATOM 0 H THR A 24 -3.482 9.080 0.885 1.00 0.00 H new ATOM 0 HA THR A 24 -4.848 7.628 3.042 1.00 0.00 H new ATOM 0 HB THR A 24 -6.869 7.855 1.461 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.090 9.137 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.472 10.051 2.430 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.711 8.982 3.632 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.773 10.302 2.895 1.00 0.00 H new ATOM 306 N CYS A 25 -4.944 5.500 1.845 1.00 0.00 N ATOM 307 CA CYS A 25 -4.879 4.199 1.213 1.00 0.00 C ATOM 308 C CYS A 25 -5.923 4.101 0.118 1.00 0.00 C ATOM 309 O CYS A 25 -7.128 4.071 0.385 1.00 0.00 O ATOM 310 CB CYS A 25 -5.079 3.067 2.237 1.00 0.00 C ATOM 311 SG CYS A 25 -5.054 1.397 1.494 1.00 0.00 S ATOM 0 H CYS A 25 -5.255 5.476 2.816 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.887 4.086 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.297 3.131 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.030 3.214 2.748 1.00 0.00 H new ATOM 316 N GLN A 26 -5.473 4.118 -1.096 1.00 0.00 N ATOM 317 CA GLN A 26 -6.336 4.028 -2.228 1.00 0.00 C ATOM 318 C GLN A 26 -6.245 2.639 -2.823 1.00 0.00 C ATOM 319 O GLN A 26 -5.183 2.228 -3.294 1.00 0.00 O ATOM 320 CB GLN A 26 -5.950 5.080 -3.271 1.00 0.00 C ATOM 321 CG GLN A 26 -6.031 6.513 -2.763 1.00 0.00 C ATOM 322 CD GLN A 26 -7.424 6.901 -2.315 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.428 6.394 -2.822 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.509 7.787 -1.372 1.00 0.00 N ATOM 0 H GLN A 26 -4.483 4.196 -1.331 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.363 4.215 -1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.934 4.883 -3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.603 4.975 -4.137 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.339 6.638 -1.930 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.706 7.192 -3.552 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.661 8.189 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.424 8.082 -1.030 1.00 0.00 H new ATOM 333 N VAL A 27 -7.328 1.908 -2.778 1.00 0.00 N ATOM 334 CA VAL A 27 -7.356 0.575 -3.337 1.00 0.00 C ATOM 335 C VAL A 27 -7.577 0.680 -4.835 1.00 0.00 C ATOM 336 O VAL A 27 -8.663 1.061 -5.295 1.00 0.00 O ATOM 337 CB VAL A 27 -8.456 -0.308 -2.694 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.440 -1.704 -3.294 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.261 -0.387 -1.192 1.00 0.00 C ATOM 0 H VAL A 27 -8.207 2.212 -2.359 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.401 0.093 -3.125 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.424 0.149 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.219 -2.309 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.621 -1.641 -4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.469 -2.165 -3.116 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.042 -1.011 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.285 -0.822 -0.974 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.316 0.614 -0.765 1.00 0.00 H new ATOM 349 N LEU A 28 -6.550 0.405 -5.581 1.00 0.00 N ATOM 350 CA LEU A 28 -6.589 0.534 -7.020 1.00 0.00 C ATOM 351 C LEU A 28 -7.037 -0.771 -7.641 1.00 0.00 C ATOM 352 O LEU A 28 -8.003 -0.825 -8.393 1.00 0.00 O ATOM 353 CB LEU A 28 -5.198 0.930 -7.544 1.00 0.00 C ATOM 354 CG LEU A 28 -4.665 2.292 -7.079 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.233 2.483 -7.520 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.507 3.403 -7.648 1.00 0.00 C ATOM 0 H LEU A 28 -5.654 0.083 -5.214 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.301 1.312 -7.294 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.486 0.162 -7.242 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.228 0.927 -8.634 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.711 2.318 -5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.874 3.455 -7.180 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.612 1.697 -7.091 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.178 2.436 -8.608 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.118 4.364 -7.310 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.477 3.362 -8.737 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.537 3.289 -7.309 1.00 0.00 H new ATOM 368 N ASN A 29 -6.351 -1.816 -7.293 1.00 0.00 N ATOM 369 CA ASN A 29 -6.629 -3.150 -7.789 1.00 0.00 C ATOM 370 C ASN A 29 -7.006 -3.973 -6.579 1.00 0.00 C ATOM 371 O ASN A 29 -6.797 -3.512 -5.466 1.00 0.00 O ATOM 372 CB ASN A 29 -5.374 -3.799 -8.441 1.00 0.00 C ATOM 373 CG ASN A 29 -4.826 -3.159 -9.720 1.00 0.00 C ATOM 374 OD1 ASN A 29 -4.917 -1.865 -9.857 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -4.283 -3.861 -10.569 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.565 -1.776 -6.644 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.412 -3.106 -8.546 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.575 -3.804 -7.699 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.611 -4.840 -8.661 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.226 -4.871 -10.436 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.889 -3.434 -11.407 1.00 0.00 H new ATOM 382 N PRO A 30 -7.549 -5.196 -6.743 1.00 0.00 N ATOM 383 CA PRO A 30 -7.881 -6.061 -5.600 1.00 0.00 C ATOM 384 C PRO A 30 -6.665 -6.317 -4.691 1.00 0.00 C ATOM 385 O PRO A 30 -6.782 -6.358 -3.456 1.00 0.00 O ATOM 386 CB PRO A 30 -8.329 -7.367 -6.269 1.00 0.00 C ATOM 387 CG PRO A 30 -8.849 -6.935 -7.589 1.00 0.00 C ATOM 388 CD PRO A 30 -7.947 -5.823 -8.027 1.00 0.00 C ATOM 0 HA PRO A 30 -8.634 -5.614 -4.952 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.499 -8.065 -6.376 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.097 -7.872 -5.683 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.835 -7.757 -8.305 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.882 -6.596 -7.513 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.084 -6.196 -8.579 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.462 -5.117 -8.679 1.00 0.00 H new ATOM 396 N TYR A 31 -5.499 -6.472 -5.293 1.00 0.00 N ATOM 397 CA TYR A 31 -4.314 -6.733 -4.512 1.00 0.00 C ATOM 398 C TYR A 31 -3.437 -5.492 -4.408 1.00 0.00 C ATOM 399 O TYR A 31 -2.666 -5.358 -3.455 1.00 0.00 O ATOM 400 CB TYR A 31 -3.496 -7.865 -5.142 1.00 0.00 C ATOM 401 CG TYR A 31 -4.228 -9.179 -5.300 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.065 -10.198 -4.386 1.00 0.00 C ATOM 403 CD2 TYR A 31 -5.068 -9.401 -6.377 1.00 0.00 C ATOM 404 CE1 TYR A 31 -4.713 -11.400 -4.535 1.00 0.00 C ATOM 405 CE2 TYR A 31 -5.723 -10.597 -6.530 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.541 -11.593 -5.607 1.00 0.00 C ATOM 407 OH TYR A 31 -6.172 -12.799 -5.770 1.00 0.00 O ATOM 0 H TYR A 31 -5.353 -6.422 -6.301 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.640 -7.023 -3.513 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.151 -7.539 -6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.609 -8.033 -4.532 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.415 -10.048 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.210 -8.620 -7.109 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.570 -12.188 -3.810 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.379 -10.752 -7.374 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.724 -12.772 -6.579 1.00 0.00 H new ATOM 417 N TYR A 32 -3.532 -4.601 -5.369 1.00 0.00 N ATOM 418 CA TYR A 32 -2.741 -3.395 -5.334 1.00 0.00 C ATOM 419 C TYR A 32 -3.486 -2.211 -4.729 1.00 0.00 C ATOM 420 O TYR A 32 -4.444 -1.699 -5.309 1.00 0.00 O ATOM 421 CB TYR A 32 -2.166 -3.042 -6.702 1.00 0.00 C ATOM 422 CG TYR A 32 -1.219 -1.869 -6.659 1.00 0.00 C ATOM 423 CD1 TYR A 32 -0.074 -1.922 -5.876 1.00 0.00 C ATOM 424 CD2 TYR A 32 -1.455 -0.719 -7.400 1.00 0.00 C ATOM 425 CE1 TYR A 32 0.805 -0.875 -5.827 1.00 0.00 C ATOM 426 CE2 TYR A 32 -0.569 0.339 -7.353 1.00 0.00 C ATOM 427 CZ TYR A 32 0.557 0.251 -6.566 1.00 0.00 C ATOM 428 OH TYR A 32 1.447 1.296 -6.528 1.00 0.00 O ATOM 0 H TYR A 32 -4.146 -4.689 -6.179 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.905 -3.613 -4.670 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.643 -3.909 -7.105 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.984 -2.817 -7.386 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.127 -2.809 -5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.338 -0.651 -8.018 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.689 -0.936 -5.209 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.759 1.231 -7.931 1.00 0.00 H new ATOM 0 HH TYR A 32 1.429 1.772 -7.384 1.00 0.00 H new ATOM 438 N SER A 33 -3.008 -1.757 -3.628 1.00 0.00 N ATOM 439 CA SER A 33 -3.541 -0.603 -2.972 1.00 0.00 C ATOM 440 C SER A 33 -2.365 0.351 -2.773 1.00 0.00 C ATOM 441 O SER A 33 -1.266 -0.113 -2.560 1.00 0.00 O ATOM 442 CB SER A 33 -4.141 -1.038 -1.634 1.00 0.00 C ATOM 443 OG SER A 33 -5.080 -2.086 -1.817 1.00 0.00 O ATOM 0 H SER A 33 -2.218 -2.181 -3.141 1.00 0.00 H new ATOM 0 HA SER A 33 -4.328 -0.114 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.347 -1.369 -0.965 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.627 -0.188 -1.155 1.00 0.00 H new ATOM 0 HG SER A 33 -5.154 -2.607 -0.990 1.00 0.00 H new ATOM 449 N GLN A 34 -2.569 1.638 -2.874 1.00 0.00 N ATOM 450 CA GLN A 34 -1.467 2.592 -2.772 1.00 0.00 C ATOM 451 C GLN A 34 -1.834 3.802 -1.916 1.00 0.00 C ATOM 452 O GLN A 34 -2.930 4.330 -2.025 1.00 0.00 O ATOM 453 CB GLN A 34 -1.024 3.033 -4.178 1.00 0.00 C ATOM 454 CG GLN A 34 -0.035 4.187 -4.194 1.00 0.00 C ATOM 455 CD GLN A 34 0.420 4.546 -5.582 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.203 5.339 -6.259 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.542 4.018 -5.996 1.00 0.00 N ATOM 0 H GLN A 34 -3.484 2.062 -3.027 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.636 2.091 -2.275 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.576 2.180 -4.688 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.906 3.319 -4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.495 5.060 -3.730 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.833 3.924 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.042 3.355 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.917 4.269 -6.911 1.00 0.00 H new ATOM 466 N CYS A 35 -0.923 4.215 -1.052 1.00 0.00 N ATOM 467 CA CYS A 35 -1.135 5.407 -0.243 1.00 0.00 C ATOM 468 C CYS A 35 -0.898 6.646 -1.068 1.00 0.00 C ATOM 469 O CYS A 35 0.229 6.887 -1.542 1.00 0.00 O ATOM 470 CB CYS A 35 -0.209 5.456 0.961 1.00 0.00 C ATOM 471 SG CYS A 35 -0.280 4.004 2.024 1.00 0.00 S ATOM 0 H CYS A 35 -0.032 3.746 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.166 5.367 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.815 5.583 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.454 6.337 1.555 1.00 0.00 H new ATOM 476 N LEU A 36 -1.933 7.401 -1.249 1.00 0.00 N ATOM 477 CA LEU A 36 -1.898 8.638 -1.956 1.00 0.00 C ATOM 478 C LEU A 36 -2.344 9.735 -1.027 1.00 0.00 C ATOM 479 O LEU A 36 -1.498 10.449 -0.516 1.00 0.00 O ATOM 480 CB LEU A 36 -2.776 8.563 -3.205 1.00 0.00 C ATOM 481 CG LEU A 36 -2.282 7.606 -4.287 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.303 7.480 -5.396 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.952 8.093 -4.850 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.552 9.826 -0.718 1.00 0.00 O ATOM 0 H LEU A 36 -2.860 7.163 -0.895 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.883 8.851 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.780 8.262 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.857 9.562 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.139 6.623 -3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.931 6.794 -6.157 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.238 7.097 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.476 8.458 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.609 7.403 -5.621 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.081 9.085 -5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.213 8.140 -4.050 1.00 0.00 H new