USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 3:sc= 1.3 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 153:sc= 1.33 (180deg=-0.0135) USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.371 (180deg=0.0734) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 70:sc= 1.29 USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.0205 (180deg=-0.268) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -53:sc= 0.74 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.48 F(o=-2.4!,f=-0.48) USER MOD Single : A 30 THR OG1 : rot 82:sc= 0.0426 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.787 1.376 -6.200 1.00 0.00 N ATOM 2 CA CYS A 1 0.597 -0.064 -6.160 1.00 0.00 C ATOM 3 C CYS A 1 -0.871 -0.408 -6.355 1.00 0.00 C ATOM 4 O CYS A 1 -1.739 0.149 -5.682 1.00 0.00 O ATOM 5 CB CYS A 1 1.060 -0.649 -4.822 1.00 0.00 C ATOM 6 SG CYS A 1 2.693 -0.085 -4.249 1.00 0.00 S ATOM 0 H3 CYS A 1 1.552 1.643 -5.548 1.00 0.00 H new ATOM 0 HA CYS A 1 1.194 -0.493 -6.965 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.321 -0.401 -4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.078 -1.736 -4.906 1.00 0.00 H new ATOM 11 N GLY A 2 -1.143 -1.354 -7.247 1.00 0.00 N ATOM 12 CA GLY A 2 -2.513 -1.790 -7.486 1.00 0.00 C ATOM 13 C GLY A 2 -2.993 -2.715 -6.383 1.00 0.00 C ATOM 14 O GLY A 2 -3.630 -3.736 -6.636 1.00 0.00 O ATOM 0 H GLY A 2 -0.440 -1.830 -7.812 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.169 -0.921 -7.547 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.572 -2.303 -8.446 1.00 0.00 H new ATOM 18 N GLU A 3 -2.658 -2.344 -5.163 1.00 0.00 N ATOM 19 CA GLU A 3 -3.002 -3.093 -3.972 1.00 0.00 C ATOM 20 C GLU A 3 -4.330 -2.641 -3.390 1.00 0.00 C ATOM 21 O GLU A 3 -4.898 -1.629 -3.802 1.00 0.00 O ATOM 22 CB GLU A 3 -1.909 -2.890 -2.932 1.00 0.00 C ATOM 23 CG GLU A 3 -0.778 -3.887 -3.006 1.00 0.00 C ATOM 24 CD GLU A 3 -1.198 -5.249 -2.516 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.071 -5.313 -1.625 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.617 -6.248 -2.973 1.00 0.00 O ATOM 0 H GLU A 3 -2.127 -1.495 -4.969 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.092 -4.145 -4.243 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.499 -1.886 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.356 -2.941 -1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.428 -3.963 -4.035 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.061 -3.529 -2.410 1.00 0.00 H new ATOM 33 N SER A 4 -4.804 -3.385 -2.409 1.00 0.00 N ATOM 34 CA SER A 4 -6.044 -3.067 -1.727 1.00 0.00 C ATOM 35 C SER A 4 -6.000 -3.602 -0.304 1.00 0.00 C ATOM 36 O SER A 4 -5.864 -4.805 -0.089 1.00 0.00 O ATOM 37 CB SER A 4 -7.241 -3.649 -2.484 1.00 0.00 C ATOM 38 OG SER A 4 -7.413 -3.007 -3.739 1.00 0.00 O ATOM 0 H SER A 4 -4.341 -4.226 -2.063 1.00 0.00 H new ATOM 0 HA SER A 4 -6.160 -1.984 -1.694 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.094 -4.718 -2.636 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.145 -3.533 -1.886 1.00 0.00 H new ATOM 0 HG SER A 4 -6.693 -2.357 -3.875 1.00 0.00 H new ATOM 44 N CYS A 5 -6.106 -2.708 0.670 1.00 0.00 N ATOM 45 CA CYS A 5 -6.070 -3.098 2.074 1.00 0.00 C ATOM 46 C CYS A 5 -7.408 -3.681 2.528 1.00 0.00 C ATOM 47 O CYS A 5 -7.944 -3.301 3.568 1.00 0.00 O ATOM 48 CB CYS A 5 -5.677 -1.900 2.943 1.00 0.00 C ATOM 49 SG CYS A 5 -6.692 -0.408 2.678 1.00 0.00 S ATOM 0 H CYS A 5 -6.218 -1.706 0.514 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.318 -3.879 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.746 -2.190 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.633 -1.653 2.749 1.00 0.00 H new ATOM 54 N PHE A 6 -7.936 -4.620 1.748 1.00 0.00 N ATOM 55 CA PHE A 6 -9.202 -5.267 2.076 1.00 0.00 C ATOM 56 C PHE A 6 -9.072 -6.091 3.352 1.00 0.00 C ATOM 57 O PHE A 6 -10.018 -6.209 4.126 1.00 0.00 O ATOM 58 CB PHE A 6 -9.711 -6.129 0.906 1.00 0.00 C ATOM 59 CG PHE A 6 -8.640 -6.835 0.109 1.00 0.00 C ATOM 60 CD1 PHE A 6 -7.715 -7.667 0.721 1.00 0.00 C ATOM 61 CD2 PHE A 6 -8.572 -6.669 -1.265 1.00 0.00 C ATOM 62 CE1 PHE A 6 -6.745 -8.314 -0.018 1.00 0.00 C ATOM 63 CE2 PHE A 6 -7.604 -7.314 -2.010 1.00 0.00 C ATOM 64 CZ PHE A 6 -6.689 -8.138 -1.387 1.00 0.00 C ATOM 0 H PHE A 6 -7.506 -4.950 0.884 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.942 -4.486 2.252 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.399 -6.877 1.300 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.283 -5.493 0.230 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.754 -7.811 1.791 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.285 -6.027 -1.760 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.030 -8.957 0.474 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.563 -7.173 -3.080 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.932 -8.644 -1.968 1.00 0.00 H new ATOM 74 N LEU A 7 -7.886 -6.640 3.577 1.00 0.00 N ATOM 75 CA LEU A 7 -7.625 -7.431 4.769 1.00 0.00 C ATOM 76 C LEU A 7 -6.907 -6.582 5.809 1.00 0.00 C ATOM 77 O LEU A 7 -6.000 -7.049 6.494 1.00 0.00 O ATOM 78 CB LEU A 7 -6.789 -8.667 4.424 1.00 0.00 C ATOM 79 CG LEU A 7 -7.460 -9.669 3.480 1.00 0.00 C ATOM 80 CD1 LEU A 7 -6.519 -10.824 3.173 1.00 0.00 C ATOM 81 CD2 LEU A 7 -8.759 -10.184 4.083 1.00 0.00 C ATOM 0 H LEU A 7 -7.089 -6.551 2.947 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.577 -7.766 5.180 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.853 -8.338 3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.532 -9.181 5.350 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.694 -9.158 2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.012 -11.526 2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.616 -10.441 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.254 -11.334 4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.221 -10.895 3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.549 -10.678 5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.438 -9.348 4.252 1.00 0.00 H new ATOM 93 N GLY A 8 -7.314 -5.321 5.912 1.00 0.00 N ATOM 94 CA GLY A 8 -6.703 -4.410 6.861 1.00 0.00 C ATOM 95 C GLY A 8 -5.396 -3.823 6.357 1.00 0.00 C ATOM 96 O GLY A 8 -5.126 -2.639 6.542 1.00 0.00 O ATOM 0 H GLY A 8 -8.061 -4.912 5.351 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.399 -3.600 7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.522 -4.937 7.798 1.00 0.00 H new ATOM 100 N THR A 9 -4.577 -4.650 5.728 1.00 0.00 N ATOM 101 CA THR A 9 -3.293 -4.207 5.212 1.00 0.00 C ATOM 102 C THR A 9 -3.056 -4.763 3.807 1.00 0.00 C ATOM 103 O THR A 9 -3.552 -5.838 3.468 1.00 0.00 O ATOM 104 CB THR A 9 -2.150 -4.646 6.153 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.480 -4.291 7.502 1.00 0.00 O ATOM 106 CG2 THR A 9 -0.831 -3.990 5.770 1.00 0.00 C ATOM 0 H THR A 9 -4.780 -5.636 5.562 1.00 0.00 H new ATOM 0 HA THR A 9 -3.306 -3.118 5.160 1.00 0.00 H new ATOM 0 HB THR A 9 -2.034 -5.726 6.063 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.756 -4.571 8.100 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.048 -4.321 6.453 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.567 -4.272 4.751 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.932 -2.906 5.832 1.00 0.00 H new ATOM 114 N CYS A 10 -2.309 -4.014 3.000 1.00 0.00 N ATOM 115 CA CYS A 10 -1.993 -4.417 1.635 1.00 0.00 C ATOM 116 C CYS A 10 -1.043 -5.617 1.658 1.00 0.00 C ATOM 117 O CYS A 10 -0.400 -5.882 2.676 1.00 0.00 O ATOM 118 CB CYS A 10 -1.358 -3.245 0.880 1.00 0.00 C ATOM 119 SG CYS A 10 -2.010 -1.609 1.376 1.00 0.00 S ATOM 0 H CYS A 10 -1.909 -3.116 3.273 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.910 -4.706 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.280 -3.261 1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.521 -3.382 -0.189 1.00 0.00 H new ATOM 124 N TYR A 11 -0.965 -6.344 0.553 1.00 0.00 N ATOM 125 CA TYR A 11 -0.106 -7.518 0.480 1.00 0.00 C ATOM 126 C TYR A 11 1.312 -7.146 0.048 1.00 0.00 C ATOM 127 O TYR A 11 2.290 -7.616 0.638 1.00 0.00 O ATOM 128 CB TYR A 11 -0.701 -8.547 -0.485 1.00 0.00 C ATOM 129 CG TYR A 11 0.055 -9.857 -0.526 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.355 -10.545 0.643 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.465 -10.406 -1.735 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.044 -11.741 0.608 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.154 -11.603 -1.777 1.00 0.00 C ATOM 134 CZ TYR A 11 1.441 -12.267 -0.602 1.00 0.00 C ATOM 135 OH TYR A 11 2.127 -13.458 -0.639 1.00 0.00 O ATOM 0 H TYR A 11 -1.483 -6.143 -0.302 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.048 -7.954 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.734 -8.744 -0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.723 -8.120 -1.488 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.044 -10.138 1.594 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.242 -9.889 -2.656 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.271 -12.263 1.526 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.466 -12.017 -2.725 1.00 0.00 H new ATOM 0 HH TYR A 11 2.331 -13.689 -1.569 1.00 0.00 H new ATOM 145 N THR A 12 1.428 -6.310 -0.979 1.00 0.00 N ATOM 146 CA THR A 12 2.734 -5.897 -1.468 1.00 0.00 C ATOM 147 C THR A 12 3.459 -5.054 -0.419 1.00 0.00 C ATOM 148 O THR A 12 3.032 -3.944 -0.075 1.00 0.00 O ATOM 149 CB THR A 12 2.622 -5.117 -2.793 1.00 0.00 C ATOM 150 OG1 THR A 12 1.898 -5.897 -3.757 1.00 0.00 O ATOM 151 CG2 THR A 12 4.001 -4.787 -3.348 1.00 0.00 C ATOM 0 H THR A 12 0.638 -5.909 -1.484 1.00 0.00 H new ATOM 0 HA THR A 12 3.314 -6.800 -1.658 1.00 0.00 H new ATOM 0 HB THR A 12 2.091 -4.185 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.956 -5.951 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.895 -4.237 -4.283 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.547 -4.177 -2.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.550 -5.711 -3.531 1.00 0.00 H new ATOM 159 N LYS A 13 4.549 -5.609 0.100 1.00 0.00 N ATOM 160 CA LYS A 13 5.343 -4.952 1.127 1.00 0.00 C ATOM 161 C LYS A 13 5.874 -3.613 0.646 1.00 0.00 C ATOM 162 O LYS A 13 6.390 -3.491 -0.465 1.00 0.00 O ATOM 163 CB LYS A 13 6.497 -5.857 1.567 1.00 0.00 C ATOM 164 CG LYS A 13 6.045 -7.226 2.053 1.00 0.00 C ATOM 165 CD LYS A 13 7.220 -8.087 2.493 1.00 0.00 C ATOM 166 CE LYS A 13 7.859 -7.559 3.769 1.00 0.00 C ATOM 167 NZ LYS A 13 6.924 -7.623 4.927 1.00 0.00 N ATOM 0 H LYS A 13 4.904 -6.523 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 13 4.694 -4.765 1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.185 -5.986 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.052 -5.363 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.351 -7.105 2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.501 -7.733 1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.881 -9.111 2.652 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.966 -8.118 1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.754 -8.139 3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.177 -6.528 3.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.460 -7.518 5.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.225 -6.856 4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.433 -8.540 4.927 1.00 0.00 H new ATOM 181 N GLY A 14 5.722 -2.608 1.490 1.00 0.00 N ATOM 182 CA GLY A 14 6.161 -1.280 1.145 1.00 0.00 C ATOM 183 C GLY A 14 4.999 -0.424 0.712 1.00 0.00 C ATOM 184 O GLY A 14 5.009 0.792 0.900 1.00 0.00 O ATOM 0 H GLY A 14 5.299 -2.692 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.655 -0.822 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.897 -1.333 0.343 1.00 0.00 H new ATOM 188 N CYS A 15 3.985 -1.063 0.141 1.00 0.00 N ATOM 189 CA CYS A 15 2.802 -0.348 -0.309 1.00 0.00 C ATOM 190 C CYS A 15 1.855 -0.120 0.866 1.00 0.00 C ATOM 191 O CYS A 15 1.310 -1.066 1.432 1.00 0.00 O ATOM 192 CB CYS A 15 2.111 -1.120 -1.439 1.00 0.00 C ATOM 193 SG CYS A 15 3.205 -1.473 -2.856 1.00 0.00 S ATOM 0 H CYS A 15 3.960 -2.070 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 15 3.098 0.624 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.727 -2.060 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.252 -0.546 -1.788 1.00 0.00 H new ATOM 198 N SER A 16 1.674 1.141 1.234 1.00 0.00 N ATOM 199 CA SER A 16 0.808 1.496 2.348 1.00 0.00 C ATOM 200 C SER A 16 -0.517 2.040 1.834 1.00 0.00 C ATOM 201 O SER A 16 -0.538 2.923 0.979 1.00 0.00 O ATOM 202 CB SER A 16 1.508 2.529 3.231 1.00 0.00 C ATOM 203 OG SER A 16 2.805 2.083 3.594 1.00 0.00 O ATOM 0 H SER A 16 2.117 1.937 0.775 1.00 0.00 H new ATOM 0 HA SER A 16 0.602 0.605 2.941 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.580 3.479 2.701 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.916 2.709 4.128 1.00 0.00 H new ATOM 0 HG SER A 16 3.237 2.758 4.157 1.00 0.00 H new ATOM 209 N CYS A 17 -1.614 1.492 2.339 1.00 0.00 N ATOM 210 CA CYS A 17 -2.945 1.908 1.914 1.00 0.00 C ATOM 211 C CYS A 17 -3.195 3.370 2.265 1.00 0.00 C ATOM 212 O CYS A 17 -2.958 3.798 3.394 1.00 0.00 O ATOM 213 CB CYS A 17 -4.011 1.022 2.563 1.00 0.00 C ATOM 214 SG CYS A 17 -5.513 0.801 1.550 1.00 0.00 S ATOM 0 H CYS A 17 -1.609 0.756 3.045 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.005 1.799 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.578 0.043 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.293 1.455 3.523 1.00 0.00 H new ATOM 219 N GLY A 18 -3.663 4.128 1.287 1.00 0.00 N ATOM 220 CA GLY A 18 -3.932 5.530 1.496 1.00 0.00 C ATOM 221 C GLY A 18 -5.241 5.955 0.862 1.00 0.00 C ATOM 222 O GLY A 18 -6.144 5.127 0.699 1.00 0.00 O ATOM 0 H GLY A 18 -3.862 3.792 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.962 5.738 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.117 6.122 1.079 1.00 0.00 H new ATOM 226 N GLU A 19 -5.340 7.243 0.514 1.00 0.00 N ATOM 227 CA GLU A 19 -6.545 7.818 -0.087 1.00 0.00 C ATOM 228 C GLU A 19 -7.148 6.922 -1.166 1.00 0.00 C ATOM 229 O GLU A 19 -6.431 6.320 -1.966 1.00 0.00 O ATOM 230 CB GLU A 19 -6.240 9.200 -0.669 1.00 0.00 C ATOM 231 CG GLU A 19 -7.489 9.946 -1.102 1.00 0.00 C ATOM 232 CD GLU A 19 -8.540 9.962 -0.011 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.322 10.637 1.013 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.564 9.261 -0.164 1.00 0.00 O ATOM 0 H GLU A 19 -4.584 7.916 0.642 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.284 7.908 0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.708 9.793 0.075 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.574 9.090 -1.524 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.227 10.970 -1.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.900 9.478 -1.996 1.00 0.00 H new ATOM 241 N TRP A 20 -8.480 6.854 -1.160 1.00 0.00 N ATOM 242 CA TRP A 20 -9.250 6.053 -2.108 1.00 0.00 C ATOM 243 C TRP A 20 -8.843 4.579 -2.031 1.00 0.00 C ATOM 244 O TRP A 20 -8.953 3.835 -3.009 1.00 0.00 O ATOM 245 CB TRP A 20 -9.078 6.601 -3.532 1.00 0.00 C ATOM 246 CG TRP A 20 -10.177 6.198 -4.470 1.00 0.00 C ATOM 247 CD1 TRP A 20 -11.512 6.131 -4.188 1.00 0.00 C ATOM 248 CD2 TRP A 20 -10.037 5.815 -5.842 1.00 0.00 C ATOM 249 NE1 TRP A 20 -12.208 5.724 -5.300 1.00 0.00 N ATOM 250 CE2 TRP A 20 -11.326 5.525 -6.328 1.00 0.00 C ATOM 251 CE3 TRP A 20 -8.947 5.690 -6.706 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -11.551 5.116 -7.640 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -9.172 5.285 -8.008 1.00 0.00 C ATOM 254 CH2 TRP A 20 -10.465 5.002 -8.464 1.00 0.00 C ATOM 0 H TRP A 20 -9.059 7.359 -0.489 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.305 6.120 -1.842 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.029 7.689 -3.490 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.125 6.255 -3.933 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -11.955 6.364 -3.231 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -13.218 5.592 -5.352 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -7.946 5.906 -6.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.547 4.897 -7.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.336 5.185 -8.685 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -10.608 4.687 -9.487 1.00 0.00 H new ATOM 265 N LYS A 21 -8.375 4.170 -0.848 1.00 0.00 N ATOM 266 CA LYS A 21 -7.945 2.795 -0.602 1.00 0.00 C ATOM 267 C LYS A 21 -6.791 2.423 -1.544 1.00 0.00 C ATOM 268 O LYS A 21 -6.680 1.286 -2.007 1.00 0.00 O ATOM 269 CB LYS A 21 -9.137 1.839 -0.789 1.00 0.00 C ATOM 270 CG LYS A 21 -8.863 0.395 -0.391 1.00 0.00 C ATOM 271 CD LYS A 21 -9.543 -0.578 -1.346 1.00 0.00 C ATOM 272 CE LYS A 21 -9.112 -0.326 -2.787 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.608 -1.375 -3.717 1.00 0.00 N ATOM 0 H LYS A 21 -8.285 4.783 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.585 2.707 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.978 2.210 -0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.443 1.862 -1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.788 0.214 -0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.219 0.221 0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -9.297 -1.601 -1.063 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.625 -0.476 -1.264 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.483 0.647 -3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.024 -0.285 -2.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.708 -0.974 -4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.932 -2.165 -3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.532 -1.721 -3.389 1.00 0.00 H new ATOM 287 N LEU A 22 -5.935 3.388 -1.840 1.00 0.00 N ATOM 288 CA LEU A 22 -4.815 3.136 -2.742 1.00 0.00 C ATOM 289 C LEU A 22 -3.519 2.943 -1.972 1.00 0.00 C ATOM 290 O LEU A 22 -3.046 3.857 -1.301 1.00 0.00 O ATOM 291 CB LEU A 22 -4.654 4.282 -3.741 1.00 0.00 C ATOM 292 CG LEU A 22 -5.830 4.494 -4.696 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.557 5.672 -5.617 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.095 3.234 -5.508 1.00 0.00 C ATOM 0 H LEU A 22 -5.989 4.340 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.036 2.218 -3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.489 5.205 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.756 4.102 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.719 4.714 -4.105 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.403 5.811 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.416 6.574 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.657 5.477 -6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.935 3.405 -6.181 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.208 2.983 -6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.332 2.410 -4.835 1.00 0.00 H new ATOM 306 N CYS A 23 -2.936 1.759 -2.085 1.00 0.00 N ATOM 307 CA CYS A 23 -1.681 1.473 -1.407 1.00 0.00 C ATOM 308 C CYS A 23 -0.514 2.010 -2.230 1.00 0.00 C ATOM 309 O CYS A 23 -0.386 1.704 -3.415 1.00 0.00 O ATOM 310 CB CYS A 23 -1.502 -0.030 -1.185 1.00 0.00 C ATOM 311 SG CYS A 23 -2.875 -0.851 -0.303 1.00 0.00 S ATOM 0 H CYS A 23 -3.309 0.986 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.703 1.964 -0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.373 -0.512 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.582 -0.192 -0.624 1.00 0.00 H new ATOM 316 N TYR A 24 0.337 2.802 -1.601 1.00 0.00 N ATOM 317 CA TYR A 24 1.486 3.366 -2.282 1.00 0.00 C ATOM 318 C TYR A 24 2.769 2.870 -1.656 1.00 0.00 C ATOM 319 O TYR A 24 2.946 2.937 -0.439 1.00 0.00 O ATOM 320 CB TYR A 24 1.452 4.894 -2.248 1.00 0.00 C ATOM 321 CG TYR A 24 0.606 5.505 -3.339 1.00 0.00 C ATOM 322 CD1 TYR A 24 -0.755 5.251 -3.418 1.00 0.00 C ATOM 323 CD2 TYR A 24 1.179 6.324 -4.300 1.00 0.00 C ATOM 324 CE1 TYR A 24 -1.522 5.794 -4.425 1.00 0.00 C ATOM 325 CE2 TYR A 24 0.419 6.875 -5.309 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.933 6.608 -5.368 1.00 0.00 C ATOM 327 OH TYR A 24 -1.693 7.144 -6.378 1.00 0.00 O ATOM 0 H TYR A 24 0.253 3.068 -0.620 1.00 0.00 H new ATOM 0 HA TYR A 24 1.447 3.042 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.071 5.219 -1.280 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.470 5.274 -2.334 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.221 4.617 -2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.238 6.533 -4.257 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.580 5.583 -4.475 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.879 7.512 -6.049 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.126 7.695 -6.957 1.00 0.00 H new ATOM 337 N GLY A 25 3.659 2.379 -2.494 1.00 0.00 N ATOM 338 CA GLY A 25 4.924 1.885 -2.025 1.00 0.00 C ATOM 339 C GLY A 25 5.861 3.011 -1.674 1.00 0.00 C ATOM 340 O GLY A 25 5.971 3.982 -2.415 1.00 0.00 O ATOM 0 H GLY A 25 3.523 2.314 -3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.768 1.254 -1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.378 1.258 -2.792 1.00 0.00 H new ATOM 344 N THR A 26 6.522 2.883 -0.544 1.00 0.00 N ATOM 345 CA THR A 26 7.455 3.888 -0.078 1.00 0.00 C ATOM 346 C THR A 26 8.622 3.199 0.623 1.00 0.00 C ATOM 347 O THR A 26 8.835 3.333 1.831 1.00 0.00 O ATOM 348 CB THR A 26 6.759 4.927 0.841 1.00 0.00 C ATOM 349 OG1 THR A 26 7.726 5.710 1.553 1.00 0.00 O ATOM 350 CG2 THR A 26 5.808 4.253 1.822 1.00 0.00 C ATOM 0 H THR A 26 6.428 2.080 0.078 1.00 0.00 H new ATOM 0 HA THR A 26 7.839 4.445 -0.933 1.00 0.00 H new ATOM 0 HB THR A 26 6.176 5.588 0.200 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.348 5.115 2.021 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.337 5.009 2.450 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.040 3.711 1.270 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.365 3.556 2.448 1.00 0.00 H new ATOM 358 N ASN A 27 9.374 2.441 -0.162 1.00 0.00 N ATOM 359 CA ASN A 27 10.520 1.706 0.354 1.00 0.00 C ATOM 360 C ASN A 27 11.779 2.536 0.217 1.00 0.00 C ATOM 361 O ASN A 27 12.154 2.920 -0.888 1.00 0.00 O ATOM 362 CB ASN A 27 10.691 0.370 -0.382 1.00 0.00 C ATOM 363 CG ASN A 27 9.606 -0.635 -0.038 1.00 0.00 C ATOM 364 OD1 ASN A 27 8.911 -1.132 -1.052 1.00 0.00 O flip ATOM 365 ND2 ASN A 27 9.401 -0.970 1.127 1.00 0.00 N flip ATOM 0 H ASN A 27 9.211 2.319 -1.161 1.00 0.00 H new ATOM 0 HA ASN A 27 10.342 1.498 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.686 0.550 -1.457 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.664 -0.054 -0.134 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.957 -0.565 1.880 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.675 -1.653 1.341 1.00 0.00 H new ATOM 372 N GLY A 28 12.420 2.815 1.344 1.00 0.00 N ATOM 373 CA GLY A 28 13.637 3.608 1.337 1.00 0.00 C ATOM 374 C GLY A 28 13.426 4.978 0.723 1.00 0.00 C ATOM 375 O GLY A 28 14.315 5.516 0.068 1.00 0.00 O ATOM 0 H GLY A 28 12.118 2.505 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.000 3.722 2.358 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.410 3.078 0.781 1.00 0.00 H new ATOM 379 N GLY A 29 12.242 5.539 0.936 1.00 0.00 N ATOM 380 CA GLY A 29 11.931 6.846 0.395 1.00 0.00 C ATOM 381 C GLY A 29 11.443 6.792 -1.042 1.00 0.00 C ATOM 382 O GLY A 29 11.016 7.805 -1.592 1.00 0.00 O ATOM 0 H GLY A 29 11.490 5.110 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.168 7.318 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.819 7.476 0.448 1.00 0.00 H new ATOM 386 N THR A 30 11.493 5.615 -1.658 1.00 0.00 N ATOM 387 CA THR A 30 11.037 5.472 -3.029 1.00 0.00 C ATOM 388 C THR A 30 9.534 5.252 -3.054 1.00 0.00 C ATOM 389 O THR A 30 9.033 4.248 -2.539 1.00 0.00 O ATOM 390 CB THR A 30 11.733 4.303 -3.738 1.00 0.00 C ATOM 391 OG1 THR A 30 13.139 4.335 -3.459 1.00 0.00 O ATOM 392 CG2 THR A 30 11.510 4.369 -5.242 1.00 0.00 C ATOM 0 H THR A 30 11.842 4.757 -1.232 1.00 0.00 H new ATOM 0 HA THR A 30 11.289 6.391 -3.558 1.00 0.00 H new ATOM 0 HB THR A 30 11.305 3.372 -3.365 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.309 3.919 -2.588 1.00 0.00 H new ATOM 0 HG21 THR A 30 12.013 3.530 -5.722 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.442 4.321 -5.454 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.915 5.304 -5.629 1.00 0.00 H new ATOM 400 N ILE A 31 8.832 6.203 -3.642 1.00 0.00 N ATOM 401 CA ILE A 31 7.382 6.153 -3.736 1.00 0.00 C ATOM 402 C ILE A 31 6.935 5.681 -5.114 1.00 0.00 C ATOM 403 O ILE A 31 7.434 6.151 -6.137 1.00 0.00 O ATOM 404 CB ILE A 31 6.750 7.531 -3.432 1.00 0.00 C ATOM 405 CG1 ILE A 31 7.209 8.032 -2.059 1.00 0.00 C ATOM 406 CG2 ILE A 31 5.229 7.448 -3.486 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.711 9.420 -1.715 1.00 0.00 C ATOM 0 H ILE A 31 9.249 7.031 -4.068 1.00 0.00 H new ATOM 0 HA ILE A 31 7.039 5.437 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 31 7.081 8.239 -4.192 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.866 7.334 -1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.299 8.029 -2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.803 8.428 -3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.917 7.129 -4.480 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.877 6.728 -2.747 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.078 9.704 -0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 31 7.075 10.131 -2.456 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.621 9.425 -1.712 1.00 0.00 H new ATOM 419 N PHE A 32 5.990 4.753 -5.126 1.00 0.00 N ATOM 420 CA PHE A 32 5.450 4.202 -6.360 1.00 0.00 C ATOM 421 C PHE A 32 4.040 3.672 -6.122 1.00 0.00 C ATOM 422 O PHE A 32 3.754 3.105 -5.069 1.00 0.00 O ATOM 423 CB PHE A 32 6.372 3.104 -6.916 1.00 0.00 C ATOM 424 CG PHE A 32 6.911 2.154 -5.877 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.136 1.114 -5.388 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.205 2.301 -5.400 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.640 0.244 -4.440 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.713 1.435 -4.452 1.00 0.00 C ATOM 429 CZ PHE A 32 7.930 0.405 -3.970 1.00 0.00 C ATOM 0 H PHE A 32 5.576 4.361 -4.281 1.00 0.00 H new ATOM 0 HA PHE A 32 5.397 4.995 -7.106 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.824 2.531 -7.664 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.210 3.576 -7.428 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.128 0.982 -5.752 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.823 3.103 -5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.026 -0.562 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.722 1.563 -4.088 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.324 -0.273 -3.228 1.00 0.00 H new ATOM 439 N ASP A 33 3.163 3.887 -7.089 1.00 0.00 N ATOM 440 CA ASP A 33 1.773 3.451 -6.985 1.00 0.00 C ATOM 441 C ASP A 33 1.670 1.931 -7.021 1.00 0.00 C ATOM 442 O ASP A 33 2.377 1.270 -7.785 1.00 0.00 O ATOM 443 CB ASP A 33 0.944 4.056 -8.122 1.00 0.00 C ATOM 444 CG ASP A 33 -0.510 3.629 -8.070 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.173 3.915 -7.053 1.00 0.00 O ATOM 446 OD2 ASP A 33 -0.983 3.011 -9.045 1.00 0.00 O ATOM 0 H ASP A 33 3.388 4.364 -7.962 1.00 0.00 H new ATOM 0 HA ASP A 33 1.381 3.798 -6.029 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.002 5.143 -8.071 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.373 3.758 -9.079 1.00 0.00 H new TER 451 ASP A 33