USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 236 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 165:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.762 K(o=0.76,f=-0.83) USER MOD Set 2.1: A 24 THR OG1 : rot -55:sc= 1.7 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.298 K(o=2,f=0.081) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.614 F(o=-2.9!,f=-1.5) USER MOD Set 3.2: A 13 TYR OH : rot -119:sc= -0.888 USER MOD Single : A 1 THR N :NH3+ 145:sc= 0.491 (180deg=0.13) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.184 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0941 USER MOD Single : A 4 HIS : no HD1:sc= -0.76 K(o=-0.76,f=-1.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.385 F(o=-0.98,f=-0.38) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -54:sc= -0.272! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0514 F(o=-1.2!,f=-0.051) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 165:sc= -1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.742 -4.458 -9.852 1.00 0.00 N ATOM 2 CA THR A 1 1.646 -3.784 -9.230 1.00 0.00 C ATOM 3 C THR A 1 1.273 -4.559 -7.960 1.00 0.00 C ATOM 4 O THR A 1 1.444 -5.779 -7.919 1.00 0.00 O ATOM 5 CB THR A 1 0.510 -3.739 -10.237 1.00 0.00 C ATOM 6 OG1 THR A 1 1.105 -3.457 -11.521 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.431 -2.608 -9.900 1.00 0.00 C ATOM 0 H1 THR A 1 2.653 -4.385 -10.886 1.00 0.00 H new ATOM 0 H2 THR A 1 3.636 -4.020 -9.550 1.00 0.00 H new ATOM 0 H3 THR A 1 2.736 -5.460 -9.574 1.00 0.00 H new ATOM 0 HA THR A 1 1.888 -2.762 -8.938 1.00 0.00 H new ATOM 0 HB THR A 1 -0.042 -4.679 -10.233 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.404 -3.420 -12.205 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.243 -2.582 -10.626 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.842 -2.761 -8.902 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.111 -1.663 -9.928 1.00 0.00 H new ATOM 17 N GLN A 2 0.802 -3.875 -6.927 1.00 0.00 N ATOM 18 CA GLN A 2 0.589 -4.527 -5.652 1.00 0.00 C ATOM 19 C GLN A 2 -0.742 -5.286 -5.606 1.00 0.00 C ATOM 20 O GLN A 2 -1.727 -4.900 -6.251 1.00 0.00 O ATOM 21 CB GLN A 2 0.689 -3.527 -4.489 1.00 0.00 C ATOM 22 CG GLN A 2 0.842 -4.230 -3.151 1.00 0.00 C ATOM 23 CD GLN A 2 2.135 -5.033 -3.081 1.00 0.00 C ATOM 24 OE1 GLN A 2 2.060 -6.221 -2.542 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 3.160 -4.638 -3.623 1.00 0.00 N flip ATOM 0 H GLN A 2 0.564 -2.883 -6.949 1.00 0.00 H new ATOM 0 HA GLN A 2 1.385 -5.262 -5.538 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.540 -2.865 -4.651 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.203 -2.901 -4.471 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.828 -3.492 -2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.008 -4.893 -2.989 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.192 -3.706 -4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.982 -5.241 -3.661 1.00 0.00 H new ATOM 34 N SER A 3 -0.735 -6.373 -4.867 1.00 0.00 N ATOM 35 CA SER A 3 -1.865 -7.222 -4.660 1.00 0.00 C ATOM 36 C SER A 3 -2.694 -6.749 -3.440 1.00 0.00 C ATOM 37 O SER A 3 -2.324 -5.777 -2.748 1.00 0.00 O ATOM 38 CB SER A 3 -1.328 -8.629 -4.456 1.00 0.00 C ATOM 39 OG SER A 3 -0.270 -8.608 -3.494 1.00 0.00 O ATOM 0 H SER A 3 0.100 -6.695 -4.377 1.00 0.00 H new ATOM 0 HA SER A 3 -2.537 -7.193 -5.517 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.127 -9.288 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.964 -9.030 -5.402 1.00 0.00 H new ATOM 0 HG SER A 3 0.072 -9.517 -3.364 1.00 0.00 H new ATOM 45 N HIS A 4 -3.800 -7.433 -3.169 1.00 0.00 N ATOM 46 CA HIS A 4 -4.692 -7.067 -2.082 1.00 0.00 C ATOM 47 C HIS A 4 -4.011 -7.414 -0.749 1.00 0.00 C ATOM 48 O HIS A 4 -3.411 -8.481 -0.620 1.00 0.00 O ATOM 49 CB HIS A 4 -6.023 -7.830 -2.237 1.00 0.00 C ATOM 50 CG HIS A 4 -7.184 -7.302 -1.430 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.456 -7.798 -1.550 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.272 -6.282 -0.546 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.270 -7.109 -0.785 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.574 -6.181 -0.163 1.00 0.00 N ATOM 0 H HIS A 4 -4.100 -8.253 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.905 -5.998 -2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.304 -7.821 -3.290 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.857 -8.871 -1.960 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.457 -5.660 -0.206 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.332 -7.275 -0.683 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.948 -5.499 0.497 1.00 0.00 H new ATOM 63 N TYR A 5 -4.058 -6.471 0.202 1.00 0.00 N ATOM 64 CA TYR A 5 -3.449 -6.604 1.541 1.00 0.00 C ATOM 65 C TYR A 5 -1.936 -6.462 1.514 1.00 0.00 C ATOM 66 O TYR A 5 -1.257 -6.658 2.538 1.00 0.00 O ATOM 67 CB TYR A 5 -3.901 -7.867 2.308 1.00 0.00 C ATOM 68 CG TYR A 5 -5.327 -7.790 2.801 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.364 -8.407 2.120 1.00 0.00 C ATOM 70 CD2 TYR A 5 -5.630 -7.083 3.952 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.665 -8.318 2.575 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.922 -6.991 4.413 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.935 -7.607 3.725 1.00 0.00 C ATOM 74 OH TYR A 5 -9.225 -7.503 4.185 1.00 0.00 O ATOM 0 H TYR A 5 -4.528 -5.576 0.064 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.836 -5.760 2.111 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.795 -8.735 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.238 -8.023 3.159 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -6.152 -8.966 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.837 -6.595 4.498 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.465 -8.802 2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.138 -6.436 5.314 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.237 -6.969 5.007 1.00 0.00 H new ATOM 84 N GLY A 6 -1.420 -6.060 0.382 1.00 0.00 N ATOM 85 CA GLY A 6 -0.020 -5.824 0.264 1.00 0.00 C ATOM 86 C GLY A 6 0.283 -4.382 0.538 1.00 0.00 C ATOM 87 O GLY A 6 -0.645 -3.561 0.641 1.00 0.00 O ATOM 0 H GLY A 6 -1.957 -5.891 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.524 -6.458 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.319 -6.091 -0.737 1.00 0.00 H new ATOM 91 N GLN A 7 1.538 -4.056 0.662 1.00 0.00 N ATOM 92 CA GLN A 7 1.932 -2.705 0.928 1.00 0.00 C ATOM 93 C GLN A 7 2.169 -1.965 -0.377 1.00 0.00 C ATOM 94 O GLN A 7 3.080 -2.313 -1.130 1.00 0.00 O ATOM 95 CB GLN A 7 3.194 -2.662 1.807 1.00 0.00 C ATOM 96 CG GLN A 7 3.644 -1.252 2.151 1.00 0.00 C ATOM 97 CD GLN A 7 4.908 -1.192 2.970 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.644 -0.135 2.793 1.00 0.00 O flip ATOM 99 NE2 GLN A 7 5.209 -2.086 3.759 1.00 0.00 N flip ATOM 0 H GLN A 7 2.312 -4.716 0.582 1.00 0.00 H new ATOM 0 HA GLN A 7 1.126 -2.213 1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.003 -3.210 2.730 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.004 -3.178 1.292 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.796 -0.695 1.227 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.845 -0.750 2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.601 -2.898 3.866 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.067 -2.015 4.307 1.00 0.00 H new ATOM 108 N CYS A 8 1.324 -0.984 -0.658 1.00 0.00 N ATOM 109 CA CYS A 8 1.511 -0.115 -1.820 1.00 0.00 C ATOM 110 C CYS A 8 2.658 0.810 -1.562 1.00 0.00 C ATOM 111 O CYS A 8 3.394 1.182 -2.456 1.00 0.00 O ATOM 112 CB CYS A 8 0.260 0.693 -2.122 1.00 0.00 C ATOM 113 SG CYS A 8 -0.590 1.368 -0.662 1.00 0.00 S ATOM 0 H CYS A 8 0.499 -0.766 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 8 1.719 -0.743 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.529 1.518 -2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.439 0.061 -2.671 1.00 0.00 H new ATOM 118 N GLY A 9 2.808 1.189 -0.324 1.00 0.00 N ATOM 119 CA GLY A 9 3.932 1.950 0.011 1.00 0.00 C ATOM 120 C GLY A 9 3.646 3.289 0.563 1.00 0.00 C ATOM 121 O GLY A 9 2.833 4.051 0.040 1.00 0.00 O ATOM 0 H GLY A 9 2.168 0.978 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.523 1.394 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.550 2.067 -0.879 1.00 0.00 H new ATOM 125 N GLY A 10 4.278 3.541 1.645 1.00 0.00 N ATOM 126 CA GLY A 10 4.284 4.806 2.259 1.00 0.00 C ATOM 127 C GLY A 10 5.613 5.433 1.917 1.00 0.00 C ATOM 128 O GLY A 10 6.218 5.080 0.879 1.00 0.00 O ATOM 0 H GLY A 10 4.827 2.842 2.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.459 5.419 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.162 4.715 3.338 1.00 0.00 H new ATOM 132 N ILE A 11 6.056 6.345 2.722 1.00 0.00 N ATOM 133 CA ILE A 11 7.375 6.928 2.568 1.00 0.00 C ATOM 134 C ILE A 11 8.427 5.802 2.666 1.00 0.00 C ATOM 135 O ILE A 11 8.374 4.977 3.574 1.00 0.00 O ATOM 136 CB ILE A 11 7.650 7.961 3.695 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.577 9.061 3.696 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.047 8.568 3.547 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.699 10.039 4.847 1.00 0.00 C ATOM 0 H ILE A 11 5.523 6.715 3.509 1.00 0.00 H new ATOM 0 HA ILE A 11 7.430 7.431 1.602 1.00 0.00 H new ATOM 0 HB ILE A 11 7.606 7.440 4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.635 9.612 2.757 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.593 8.594 3.732 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.217 9.288 4.347 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.795 7.777 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.125 9.071 2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.906 10.784 4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.610 9.502 5.792 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.668 10.535 4.802 1.00 0.00 H new ATOM 151 N GLY A 12 9.326 5.740 1.712 1.00 0.00 N ATOM 152 CA GLY A 12 10.374 4.747 1.762 1.00 0.00 C ATOM 153 C GLY A 12 10.095 3.544 0.901 1.00 0.00 C ATOM 154 O GLY A 12 10.791 2.530 0.991 1.00 0.00 O ATOM 0 H GLY A 12 9.354 6.357 0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.312 5.202 1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.509 4.423 2.794 1.00 0.00 H new ATOM 158 N TYR A 13 9.075 3.625 0.102 1.00 0.00 N ATOM 159 CA TYR A 13 8.739 2.558 -0.812 1.00 0.00 C ATOM 160 C TYR A 13 8.932 3.087 -2.242 1.00 0.00 C ATOM 161 O TYR A 13 8.596 4.244 -2.517 1.00 0.00 O ATOM 162 CB TYR A 13 7.286 2.139 -0.556 1.00 0.00 C ATOM 163 CG TYR A 13 6.833 0.841 -1.195 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.537 0.758 -2.542 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.662 -0.299 -0.420 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.090 -0.420 -3.099 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.221 -1.478 -0.973 1.00 0.00 C ATOM 168 CZ TYR A 13 5.936 -1.532 -2.315 1.00 0.00 C ATOM 169 OH TYR A 13 5.479 -2.708 -2.874 1.00 0.00 O ATOM 0 H TYR A 13 8.448 4.429 0.059 1.00 0.00 H new ATOM 0 HA TYR A 13 9.375 1.684 -0.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.139 2.058 0.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.634 2.938 -0.908 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.658 1.630 -3.168 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.880 -0.258 0.637 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.861 -0.466 -4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.100 -2.356 -0.356 1.00 0.00 H new ATOM 0 HH TYR A 13 4.641 -2.972 -2.440 1.00 0.00 H new ATOM 179 N SER A 14 9.494 2.290 -3.126 1.00 0.00 N ATOM 180 CA SER A 14 9.724 2.742 -4.495 1.00 0.00 C ATOM 181 C SER A 14 9.395 1.663 -5.531 1.00 0.00 C ATOM 182 O SER A 14 9.751 1.776 -6.713 1.00 0.00 O ATOM 183 CB SER A 14 11.163 3.242 -4.631 1.00 0.00 C ATOM 184 OG SER A 14 12.084 2.305 -4.103 1.00 0.00 O ATOM 0 H SER A 14 9.799 1.336 -2.932 1.00 0.00 H new ATOM 0 HA SER A 14 9.042 3.567 -4.702 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.389 3.425 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.270 4.194 -4.111 1.00 0.00 H new ATOM 0 HG SER A 14 12.996 2.650 -4.205 1.00 0.00 H new ATOM 190 N GLY A 15 8.705 0.638 -5.098 1.00 0.00 N ATOM 191 CA GLY A 15 8.299 -0.416 -5.992 1.00 0.00 C ATOM 192 C GLY A 15 6.881 -0.199 -6.496 1.00 0.00 C ATOM 193 O GLY A 15 6.547 0.911 -6.913 1.00 0.00 O ATOM 0 H GLY A 15 8.412 0.511 -4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.985 -0.462 -6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.362 -1.375 -5.478 1.00 0.00 H new ATOM 197 N PRO A 16 6.027 -1.232 -6.465 1.00 0.00 N ATOM 198 CA PRO A 16 4.626 -1.124 -6.888 1.00 0.00 C ATOM 199 C PRO A 16 3.790 -0.287 -5.919 1.00 0.00 C ATOM 200 O PRO A 16 3.307 -0.787 -4.909 1.00 0.00 O ATOM 201 CB PRO A 16 4.120 -2.575 -6.884 1.00 0.00 C ATOM 202 CG PRO A 16 5.328 -3.427 -6.713 1.00 0.00 C ATOM 203 CD PRO A 16 6.350 -2.591 -6.020 1.00 0.00 C ATOM 0 HA PRO A 16 4.543 -0.631 -7.857 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.409 -2.739 -6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.604 -2.811 -7.814 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.094 -4.316 -6.127 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.699 -3.770 -7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.282 -2.687 -4.936 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.363 -2.877 -6.302 1.00 0.00 H new ATOM 211 N THR A 17 3.666 0.986 -6.211 1.00 0.00 N ATOM 212 CA THR A 17 2.898 1.890 -5.401 1.00 0.00 C ATOM 213 C THR A 17 1.428 1.888 -5.820 1.00 0.00 C ATOM 214 O THR A 17 0.551 2.388 -5.104 1.00 0.00 O ATOM 215 CB THR A 17 3.504 3.309 -5.466 1.00 0.00 C ATOM 216 OG1 THR A 17 3.879 3.621 -6.831 1.00 0.00 O ATOM 217 CG2 THR A 17 4.723 3.423 -4.560 1.00 0.00 C ATOM 0 H THR A 17 4.100 1.423 -7.024 1.00 0.00 H new ATOM 0 HA THR A 17 2.939 1.551 -4.366 1.00 0.00 H new ATOM 0 HB THR A 17 2.752 4.019 -5.122 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.261 4.523 -6.867 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.131 4.432 -4.624 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.432 3.214 -3.531 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.480 2.705 -4.876 1.00 0.00 H new ATOM 225 N VAL A 18 1.174 1.320 -6.980 1.00 0.00 N ATOM 226 CA VAL A 18 -0.168 1.186 -7.498 1.00 0.00 C ATOM 227 C VAL A 18 -0.770 -0.127 -6.995 1.00 0.00 C ATOM 228 O VAL A 18 -0.115 -1.183 -7.043 1.00 0.00 O ATOM 229 CB VAL A 18 -0.174 1.204 -9.058 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.587 1.069 -9.610 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.457 2.477 -9.580 1.00 0.00 C ATOM 0 H VAL A 18 1.896 0.938 -7.591 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.763 2.030 -7.148 1.00 0.00 H new ATOM 0 HB VAL A 18 0.411 0.349 -9.396 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.555 1.085 -10.699 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.021 0.127 -9.274 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.198 1.898 -9.253 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.443 2.470 -10.670 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.104 3.337 -9.216 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.488 2.542 -9.231 1.00 0.00 H new ATOM 241 N CYS A 19 -1.983 -0.057 -6.511 1.00 0.00 N ATOM 242 CA CYS A 19 -2.689 -1.217 -6.009 1.00 0.00 C ATOM 243 C CYS A 19 -3.539 -1.853 -7.098 1.00 0.00 C ATOM 244 O CYS A 19 -3.717 -1.278 -8.183 1.00 0.00 O ATOM 245 CB CYS A 19 -3.576 -0.830 -4.830 1.00 0.00 C ATOM 246 SG CYS A 19 -2.671 -0.209 -3.392 1.00 0.00 S ATOM 0 H CYS A 19 -2.516 0.811 -6.452 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.945 -1.942 -5.679 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.283 -0.068 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.161 -1.699 -4.529 1.00 0.00 H new ATOM 251 N ALA A 20 -4.041 -3.037 -6.819 1.00 0.00 N ATOM 252 CA ALA A 20 -4.910 -3.759 -7.730 1.00 0.00 C ATOM 253 C ALA A 20 -6.283 -3.079 -7.831 1.00 0.00 C ATOM 254 O ALA A 20 -6.697 -2.345 -6.913 1.00 0.00 O ATOM 255 CB ALA A 20 -5.069 -5.196 -7.254 1.00 0.00 C ATOM 0 H ALA A 20 -3.857 -3.532 -5.946 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.457 -3.755 -8.721 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.722 -5.736 -7.940 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.093 -5.680 -7.225 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.506 -5.202 -6.256 1.00 0.00 H new ATOM 261 N SER A 21 -6.971 -3.313 -8.921 1.00 0.00 N ATOM 262 CA SER A 21 -8.285 -2.755 -9.148 1.00 0.00 C ATOM 263 C SER A 21 -9.270 -3.228 -8.070 1.00 0.00 C ATOM 264 O SER A 21 -9.457 -4.442 -7.850 1.00 0.00 O ATOM 265 CB SER A 21 -8.774 -3.139 -10.543 1.00 0.00 C ATOM 266 OG SER A 21 -7.829 -2.734 -11.527 1.00 0.00 O ATOM 0 H SER A 21 -6.634 -3.901 -9.683 1.00 0.00 H new ATOM 0 HA SER A 21 -8.224 -1.668 -9.086 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.927 -4.217 -10.598 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.738 -2.670 -10.740 1.00 0.00 H new ATOM 0 HG SER A 21 -8.154 -2.988 -12.416 1.00 0.00 H new ATOM 272 N GLY A 22 -9.841 -2.285 -7.365 1.00 0.00 N ATOM 273 CA GLY A 22 -10.771 -2.603 -6.319 1.00 0.00 C ATOM 274 C GLY A 22 -10.157 -2.388 -4.968 1.00 0.00 C ATOM 275 O GLY A 22 -10.854 -2.323 -3.952 1.00 0.00 O ATOM 0 H GLY A 22 -9.675 -1.288 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.662 -1.984 -6.420 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.091 -3.640 -6.416 1.00 0.00 H new ATOM 279 N THR A 23 -8.853 -2.270 -4.933 1.00 0.00 N ATOM 280 CA THR A 23 -8.178 -2.054 -3.694 1.00 0.00 C ATOM 281 C THR A 23 -7.696 -0.625 -3.645 1.00 0.00 C ATOM 282 O THR A 23 -7.352 -0.047 -4.683 1.00 0.00 O ATOM 283 CB THR A 23 -6.997 -3.046 -3.470 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.970 -2.859 -4.441 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.480 -4.475 -3.559 1.00 0.00 C ATOM 0 H THR A 23 -8.246 -2.321 -5.751 1.00 0.00 H new ATOM 0 HA THR A 23 -8.885 -2.240 -2.885 1.00 0.00 H new ATOM 0 HB THR A 23 -6.596 -2.846 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.356 -2.916 -5.340 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.642 -5.153 -3.400 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.239 -4.651 -2.796 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.909 -4.653 -4.545 1.00 0.00 H new ATOM 293 N THR A 24 -7.716 -0.059 -2.488 1.00 0.00 N ATOM 294 CA THR A 24 -7.313 1.297 -2.295 1.00 0.00 C ATOM 295 C THR A 24 -6.022 1.361 -1.512 1.00 0.00 C ATOM 296 O THR A 24 -5.858 0.627 -0.533 1.00 0.00 O ATOM 297 CB THR A 24 -8.423 2.091 -1.566 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.900 1.353 -0.407 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.582 2.369 -2.502 1.00 0.00 C ATOM 0 H THR A 24 -8.017 -0.530 -1.634 1.00 0.00 H new ATOM 0 HA THR A 24 -7.146 1.748 -3.273 1.00 0.00 H new ATOM 0 HB THR A 24 -7.998 3.039 -1.235 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.194 0.461 -0.686 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.352 2.928 -1.971 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.231 2.953 -3.353 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.998 1.426 -2.857 1.00 0.00 H new ATOM 307 N CYS A 25 -5.105 2.189 -1.953 1.00 0.00 N ATOM 308 CA CYS A 25 -3.869 2.381 -1.244 1.00 0.00 C ATOM 309 C CYS A 25 -4.126 3.323 -0.107 1.00 0.00 C ATOM 310 O CYS A 25 -4.397 4.508 -0.313 1.00 0.00 O ATOM 311 CB CYS A 25 -2.754 2.935 -2.146 1.00 0.00 C ATOM 312 SG CYS A 25 -1.164 3.218 -1.272 1.00 0.00 S ATOM 0 H CYS A 25 -5.196 2.742 -2.805 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.523 1.413 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.587 2.240 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.088 3.875 -2.585 1.00 0.00 H new ATOM 317 N GLN A 26 -4.120 2.798 1.069 1.00 0.00 N ATOM 318 CA GLN A 26 -4.367 3.579 2.227 1.00 0.00 C ATOM 319 C GLN A 26 -3.107 3.711 3.023 1.00 0.00 C ATOM 320 O GLN A 26 -2.539 2.704 3.474 1.00 0.00 O ATOM 321 CB GLN A 26 -5.467 2.949 3.057 1.00 0.00 C ATOM 322 CG GLN A 26 -6.797 2.884 2.332 1.00 0.00 C ATOM 323 CD GLN A 26 -7.836 2.126 3.101 1.00 0.00 C ATOM 324 OE1 GLN A 26 -7.826 2.091 4.338 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.740 1.507 2.395 1.00 0.00 N ATOM 0 H GLN A 26 -3.943 1.811 1.254 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.696 4.574 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.166 1.941 3.343 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.590 3.518 3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.155 3.897 2.146 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.654 2.413 1.360 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.716 1.559 1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.472 0.971 2.861 1.00 0.00 H new ATOM 334 N VAL A 27 -2.646 4.930 3.169 1.00 0.00 N ATOM 335 CA VAL A 27 -1.474 5.201 3.948 1.00 0.00 C ATOM 336 C VAL A 27 -1.895 5.151 5.413 1.00 0.00 C ATOM 337 O VAL A 27 -2.468 6.104 5.953 1.00 0.00 O ATOM 338 CB VAL A 27 -0.830 6.584 3.578 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.477 6.802 4.301 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.637 6.714 2.071 1.00 0.00 C ATOM 0 H VAL A 27 -3.075 5.756 2.751 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.703 4.458 3.744 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.523 7.360 3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.892 7.770 4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.305 6.781 5.377 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.179 6.013 4.030 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.189 7.681 1.844 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.019 5.919 1.718 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.603 6.635 1.572 1.00 0.00 H new ATOM 350 N LEU A 28 -1.684 4.004 6.013 1.00 0.00 N ATOM 351 CA LEU A 28 -2.138 3.724 7.371 1.00 0.00 C ATOM 352 C LEU A 28 -1.187 4.339 8.359 1.00 0.00 C ATOM 353 O LEU A 28 -1.567 4.826 9.420 1.00 0.00 O ATOM 354 CB LEU A 28 -2.181 2.204 7.592 1.00 0.00 C ATOM 355 CG LEU A 28 -3.041 1.387 6.623 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.939 -0.082 6.950 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.481 1.821 6.685 1.00 0.00 C ATOM 0 H LEU A 28 -1.189 3.227 5.576 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.133 4.146 7.512 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.160 1.825 7.542 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.541 2.018 8.604 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.670 1.560 5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.554 -0.653 6.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.901 -0.403 6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.288 -0.253 7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.071 1.226 5.988 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.861 1.677 7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.555 2.875 6.416 1.00 0.00 H new ATOM 369 N ASN A 29 0.043 4.292 7.994 1.00 0.00 N ATOM 370 CA ASN A 29 1.135 4.803 8.761 1.00 0.00 C ATOM 371 C ASN A 29 1.952 5.520 7.734 1.00 0.00 C ATOM 372 O ASN A 29 1.772 5.223 6.566 1.00 0.00 O ATOM 373 CB ASN A 29 1.958 3.643 9.353 1.00 0.00 C ATOM 374 CG ASN A 29 1.160 2.659 10.183 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.631 1.651 9.542 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.023 2.800 11.391 1.00 0.00 N flip ATOM 0 H ASN A 29 0.336 3.877 7.110 1.00 0.00 H new ATOM 0 HA ASN A 29 0.821 5.430 9.595 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.439 3.103 8.537 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.753 4.059 9.972 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.449 3.598 11.863 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.483 2.120 11.926 1.00 0.00 H new ATOM 383 N PRO A 30 2.873 6.425 8.088 1.00 0.00 N ATOM 384 CA PRO A 30 3.592 7.205 7.075 1.00 0.00 C ATOM 385 C PRO A 30 4.394 6.337 6.116 1.00 0.00 C ATOM 386 O PRO A 30 4.545 6.673 4.950 1.00 0.00 O ATOM 387 CB PRO A 30 4.548 8.083 7.862 1.00 0.00 C ATOM 388 CG PRO A 30 4.090 8.028 9.285 1.00 0.00 C ATOM 389 CD PRO A 30 3.307 6.753 9.455 1.00 0.00 C ATOM 0 HA PRO A 30 2.884 7.761 6.460 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.573 7.724 7.769 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.534 9.107 7.488 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.942 8.049 9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.472 8.893 9.523 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.921 5.960 9.881 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.457 6.891 10.123 1.00 0.00 H new ATOM 397 N TYR A 31 4.895 5.218 6.608 1.00 0.00 N ATOM 398 CA TYR A 31 5.730 4.367 5.799 1.00 0.00 C ATOM 399 C TYR A 31 4.954 3.112 5.364 1.00 0.00 C ATOM 400 O TYR A 31 5.246 2.511 4.318 1.00 0.00 O ATOM 401 CB TYR A 31 7.001 3.998 6.597 1.00 0.00 C ATOM 402 CG TYR A 31 7.751 5.220 7.144 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.373 5.817 8.343 1.00 0.00 C ATOM 404 CD2 TYR A 31 8.813 5.782 6.457 1.00 0.00 C ATOM 405 CE1 TYR A 31 8.024 6.928 8.829 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.475 6.893 6.941 1.00 0.00 C ATOM 407 CZ TYR A 31 9.072 7.464 8.126 1.00 0.00 C ATOM 408 OH TYR A 31 9.723 8.587 8.613 1.00 0.00 O ATOM 0 H TYR A 31 4.736 4.884 7.559 1.00 0.00 H new ATOM 0 HA TYR A 31 6.028 4.895 4.893 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.724 3.349 7.428 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.671 3.426 5.955 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.551 5.399 8.905 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.131 5.342 5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.711 7.376 9.760 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.305 7.312 6.392 1.00 0.00 H new ATOM 0 HH TYR A 31 10.443 8.840 7.998 1.00 0.00 H new ATOM 418 N TYR A 32 3.934 2.749 6.123 1.00 0.00 N ATOM 419 CA TYR A 32 3.135 1.590 5.782 1.00 0.00 C ATOM 420 C TYR A 32 1.801 1.990 5.165 1.00 0.00 C ATOM 421 O TYR A 32 0.923 2.536 5.850 1.00 0.00 O ATOM 422 CB TYR A 32 2.888 0.692 6.999 1.00 0.00 C ATOM 423 CG TYR A 32 2.173 -0.613 6.666 1.00 0.00 C ATOM 424 CD1 TYR A 32 2.884 -1.688 6.149 1.00 0.00 C ATOM 425 CD2 TYR A 32 0.797 -0.778 6.877 1.00 0.00 C ATOM 426 CE1 TYR A 32 2.264 -2.882 5.849 1.00 0.00 C ATOM 427 CE2 TYR A 32 0.177 -1.977 6.574 1.00 0.00 C ATOM 428 CZ TYR A 32 0.914 -3.020 6.064 1.00 0.00 C ATOM 429 OH TYR A 32 0.299 -4.219 5.775 1.00 0.00 O ATOM 0 H TYR A 32 3.643 3.236 6.971 1.00 0.00 H new ATOM 0 HA TYR A 32 3.708 1.027 5.045 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.844 0.462 7.469 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.297 1.243 7.731 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.946 -1.586 5.978 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.216 0.038 7.280 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.836 -3.705 5.447 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.884 -2.094 6.738 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.585 -4.243 6.196 1.00 0.00 H new ATOM 439 N SER A 33 1.634 1.666 3.929 1.00 0.00 N ATOM 440 CA SER A 33 0.399 1.893 3.233 1.00 0.00 C ATOM 441 C SER A 33 -0.042 0.563 2.683 1.00 0.00 C ATOM 442 O SER A 33 0.776 -0.159 2.126 1.00 0.00 O ATOM 443 CB SER A 33 0.622 2.880 2.108 1.00 0.00 C ATOM 444 OG SER A 33 1.236 4.048 2.592 1.00 0.00 O ATOM 0 H SER A 33 2.358 1.229 3.358 1.00 0.00 H new ATOM 0 HA SER A 33 -0.361 2.307 3.896 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.246 2.427 1.337 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.331 3.130 1.641 1.00 0.00 H new ATOM 0 HG SER A 33 1.590 4.567 1.840 1.00 0.00 H new ATOM 450 N GLN A 34 -1.283 0.228 2.827 1.00 0.00 N ATOM 451 CA GLN A 34 -1.739 -1.077 2.428 1.00 0.00 C ATOM 452 C GLN A 34 -2.847 -0.947 1.401 1.00 0.00 C ATOM 453 O GLN A 34 -3.567 0.054 1.386 1.00 0.00 O ATOM 454 CB GLN A 34 -2.202 -1.853 3.668 1.00 0.00 C ATOM 455 CG GLN A 34 -2.533 -3.321 3.434 1.00 0.00 C ATOM 456 CD GLN A 34 -2.883 -4.042 4.718 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.430 -3.459 5.639 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.516 -5.294 4.813 1.00 0.00 N ATOM 0 H GLN A 34 -2.004 0.835 3.217 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.924 -1.632 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.422 -1.790 4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.084 -1.360 4.076 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.369 -3.396 2.738 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.681 -3.813 2.964 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.061 -5.753 4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.685 -5.811 5.676 1.00 0.00 H new ATOM 467 N CYS A 35 -2.946 -1.919 0.532 1.00 0.00 N ATOM 468 CA CYS A 35 -3.977 -1.940 -0.471 1.00 0.00 C ATOM 469 C CYS A 35 -5.173 -2.692 0.071 1.00 0.00 C ATOM 470 O CYS A 35 -5.146 -3.934 0.194 1.00 0.00 O ATOM 471 CB CYS A 35 -3.475 -2.629 -1.744 1.00 0.00 C ATOM 472 SG CYS A 35 -1.984 -1.884 -2.472 1.00 0.00 S ATOM 0 H CYS A 35 -2.313 -2.719 0.500 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.256 -0.916 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.269 -3.675 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.272 -2.615 -2.487 1.00 0.00 H new ATOM 477 N LEU A 36 -6.192 -1.970 0.409 1.00 0.00 N ATOM 478 CA LEU A 36 -7.397 -2.546 0.927 1.00 0.00 C ATOM 479 C LEU A 36 -8.461 -2.456 -0.120 1.00 0.00 C ATOM 480 O LEU A 36 -8.885 -1.327 -0.451 1.00 0.00 O ATOM 481 CB LEU A 36 -7.870 -1.889 2.244 1.00 0.00 C ATOM 482 CG LEU A 36 -6.954 -2.023 3.483 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.468 -3.448 3.686 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.809 -1.031 3.466 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.864 -3.497 -0.650 1.00 0.00 O ATOM 0 H LEU A 36 -6.214 -0.953 0.334 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.190 -3.587 1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.023 -0.827 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.843 -2.310 2.499 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.569 -1.773 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.828 -3.492 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.324 -4.108 3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.902 -3.768 2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.196 -1.167 4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.199 -1.195 2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.207 -0.016 3.451 1.00 0.00 H new TER 497 LEU A 36