USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -164:sc= 0 (180deg=-0.173) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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 77:sc= 0.67 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 39:sc= 0.364 USER MOD Single : A 18 SER OG : rot -140:sc= -1.25 USER MOD Single : A 23 LYS NZ :NH3+ -148:sc= -0.435 (180deg=-2.06!) USER MOD Single : A 25 ASN : amide:sc= -0.0804 K(o=-0.08,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.705 2.509 4.589 1.00 0.00 N ATOM 2 CA CYS A 1 2.804 3.345 3.813 1.00 0.00 C ATOM 3 C CYS A 1 1.598 3.693 4.690 1.00 0.00 C ATOM 4 O CYS A 1 1.147 4.837 4.704 1.00 0.00 O ATOM 5 CB CYS A 1 2.384 2.667 2.508 1.00 0.00 C ATOM 6 SG CYS A 1 3.759 2.302 1.356 1.00 0.00 S ATOM 0 H3 CYS A 1 4.637 2.483 4.129 1.00 0.00 H new ATOM 0 HA CYS A 1 3.316 4.261 3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.872 1.735 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.662 3.306 1.999 1.00 0.00 H new ATOM 11 N GLY A 2 1.111 2.684 5.398 1.00 0.00 N ATOM 12 CA GLY A 2 -0.033 2.869 6.274 1.00 0.00 C ATOM 13 C GLY A 2 -1.337 2.899 5.474 1.00 0.00 C ATOM 14 O GLY A 2 -2.421 2.983 6.048 1.00 0.00 O ATOM 0 H GLY A 2 1.488 1.736 5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.070 2.062 7.006 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.078 3.799 6.831 1.00 0.00 H new ATOM 18 N GLU A 3 -1.189 2.828 4.158 1.00 0.00 N ATOM 19 CA GLU A 3 -2.341 2.846 3.274 1.00 0.00 C ATOM 20 C GLU A 3 -2.897 1.431 3.096 1.00 0.00 C ATOM 21 O GLU A 3 -2.244 0.454 3.464 1.00 0.00 O ATOM 22 CB GLU A 3 -1.985 3.468 1.922 1.00 0.00 C ATOM 23 CG GLU A 3 -3.228 3.613 1.041 1.00 0.00 C ATOM 24 CD GLU A 3 -2.973 4.591 -0.109 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.189 4.218 -1.007 1.00 0.00 O ATOM 26 OE2 GLU A 3 -3.570 5.688 -0.062 1.00 0.00 O ATOM 0 H GLU A 3 -0.289 2.758 3.684 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.114 3.465 3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.528 4.446 2.076 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.246 2.847 1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.510 2.639 0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.066 3.964 1.643 1.00 0.00 H new ATOM 33 N THR A 4 -4.094 1.366 2.533 1.00 0.00 N ATOM 34 CA THR A 4 -4.743 0.087 2.303 1.00 0.00 C ATOM 35 C THR A 4 -5.295 0.018 0.877 1.00 0.00 C ATOM 36 O THR A 4 -5.652 1.041 0.295 1.00 0.00 O ATOM 37 CB THR A 4 -5.816 -0.098 3.377 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.403 1.193 3.510 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.219 -0.380 4.758 1.00 0.00 C ATOM 0 H THR A 4 -4.631 2.178 2.229 1.00 0.00 H new ATOM 0 HA THR A 4 -4.034 -0.737 2.385 1.00 0.00 H new ATOM 0 HB THR A 4 -6.476 -0.917 3.092 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.111 1.162 4.187 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.023 -0.503 5.484 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.624 -1.292 4.718 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.585 0.454 5.057 1.00 0.00 H new ATOM 47 N CYS A 5 -5.345 -1.198 0.354 1.00 0.00 N ATOM 48 CA CYS A 5 -5.846 -1.414 -0.993 1.00 0.00 C ATOM 49 C CYS A 5 -6.722 -2.669 -0.984 1.00 0.00 C ATOM 50 O CYS A 5 -6.586 -3.531 -1.850 1.00 0.00 O ATOM 51 CB CYS A 5 -4.708 -1.520 -2.009 1.00 0.00 C ATOM 52 SG CYS A 5 -3.751 -3.078 -1.931 1.00 0.00 S ATOM 0 H CYS A 5 -5.047 -2.044 0.839 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.444 -0.557 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.124 -1.415 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.026 -0.683 -1.858 1.00 0.00 H new ATOM 57 N THR A 6 -7.602 -2.731 0.006 1.00 0.00 N ATOM 58 CA THR A 6 -8.499 -3.866 0.139 1.00 0.00 C ATOM 59 C THR A 6 -9.159 -4.185 -1.205 1.00 0.00 C ATOM 60 O THR A 6 -9.535 -5.328 -1.460 1.00 0.00 O ATOM 61 CB THR A 6 -9.502 -3.547 1.248 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.891 -4.060 2.428 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.795 -4.355 1.118 1.00 0.00 C ATOM 0 H THR A 6 -7.712 -2.014 0.723 1.00 0.00 H new ATOM 0 HA THR A 6 -7.957 -4.768 0.421 1.00 0.00 H new ATOM 0 HB THR A 6 -9.735 -2.482 1.230 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.475 -3.894 3.197 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.473 -4.091 1.930 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.269 -4.132 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.566 -5.419 1.169 1.00 0.00 H new ATOM 71 N LEU A 7 -9.279 -3.153 -2.028 1.00 0.00 N ATOM 72 CA LEU A 7 -9.886 -3.309 -3.339 1.00 0.00 C ATOM 73 C LEU A 7 -8.802 -3.654 -4.361 1.00 0.00 C ATOM 74 O LEU A 7 -9.080 -4.295 -5.373 1.00 0.00 O ATOM 75 CB LEU A 7 -10.701 -2.065 -3.703 1.00 0.00 C ATOM 76 CG LEU A 7 -11.317 -1.300 -2.529 1.00 0.00 C ATOM 77 CD1 LEU A 7 -12.086 -0.072 -3.019 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.190 -2.219 -1.672 1.00 0.00 C ATOM 0 H LEU A 7 -8.966 -2.206 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.595 -4.137 -3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.057 -1.383 -4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.504 -2.365 -4.377 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.508 -0.941 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.514 0.454 -2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.407 0.594 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.886 -0.387 -3.689 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.615 -1.650 -0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.995 -2.629 -2.282 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.583 -3.034 -1.277 1.00 0.00 H new ATOM 90 N GLY A 8 -7.631 -3.192 -4.083 1.00 0.00 N ATOM 91 CA GLY A 8 -6.481 -3.465 -4.929 1.00 0.00 C ATOM 92 C GLY A 8 -5.869 -2.167 -5.459 1.00 0.00 C ATOM 93 O GLY A 8 -5.004 -2.195 -6.333 1.00 0.00 O ATOM 0 H GLY A 8 -7.426 -2.614 -3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.732 -4.020 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.782 -4.097 -5.765 1.00 0.00 H new ATOM 97 N THR A 9 -6.344 -1.059 -4.909 1.00 0.00 N ATOM 98 CA THR A 9 -5.854 0.248 -5.315 1.00 0.00 C ATOM 99 C THR A 9 -5.224 0.974 -4.125 1.00 0.00 C ATOM 100 O THR A 9 -5.587 0.725 -2.977 1.00 0.00 O ATOM 101 CB THR A 9 -7.018 1.013 -5.948 1.00 0.00 C ATOM 102 OG1 THR A 9 -7.504 0.132 -6.958 1.00 0.00 O ATOM 103 CG2 THR A 9 -6.553 2.248 -6.722 1.00 0.00 C ATOM 0 H THR A 9 -7.063 -1.039 -4.186 1.00 0.00 H new ATOM 0 HA THR A 9 -5.062 0.161 -6.058 1.00 0.00 H new ATOM 0 HB THR A 9 -7.720 1.315 -5.171 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.262 0.549 -7.418 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.417 2.755 -7.151 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.033 2.927 -6.046 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.877 1.943 -7.521 1.00 0.00 H new ATOM 111 N CYS A 10 -4.290 1.859 -4.441 1.00 0.00 N ATOM 112 CA CYS A 10 -3.606 2.625 -3.412 1.00 0.00 C ATOM 113 C CYS A 10 -3.756 4.112 -3.740 1.00 0.00 C ATOM 114 O CYS A 10 -3.451 4.540 -4.852 1.00 0.00 O ATOM 115 CB CYS A 10 -2.138 2.214 -3.283 1.00 0.00 C ATOM 116 SG CYS A 10 -1.855 0.657 -2.366 1.00 0.00 S ATOM 0 H CYS A 10 -3.991 2.063 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.059 2.421 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.715 2.113 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.593 3.016 -2.786 1.00 0.00 H new ATOM 121 N TYR A 11 -4.226 4.859 -2.752 1.00 0.00 N ATOM 122 CA TYR A 11 -4.419 6.289 -2.921 1.00 0.00 C ATOM 123 C TYR A 11 -3.150 7.061 -2.558 1.00 0.00 C ATOM 124 O TYR A 11 -3.216 8.232 -2.187 1.00 0.00 O ATOM 125 CB TYR A 11 -5.535 6.681 -1.951 1.00 0.00 C ATOM 126 CG TYR A 11 -6.940 6.595 -2.551 1.00 0.00 C ATOM 127 CD1 TYR A 11 -7.400 5.399 -3.064 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.748 7.714 -2.580 1.00 0.00 C ATOM 129 CE1 TYR A 11 -8.722 5.319 -3.630 1.00 0.00 C ATOM 130 CE2 TYR A 11 -9.070 7.634 -3.145 1.00 0.00 C ATOM 131 CZ TYR A 11 -9.492 6.440 -3.643 1.00 0.00 C ATOM 132 OH TYR A 11 -10.740 6.364 -4.176 1.00 0.00 O ATOM 0 H TYR A 11 -4.479 4.501 -1.831 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.664 6.523 -3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.485 6.034 -1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.361 7.700 -1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.769 4.523 -3.041 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.388 8.650 -2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.094 4.389 -4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.712 8.502 -3.173 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.175 7.240 -4.116 1.00 0.00 H new ATOM 142 N THR A 12 -2.023 6.373 -2.676 1.00 0.00 N ATOM 143 CA THR A 12 -0.740 6.981 -2.365 1.00 0.00 C ATOM 144 C THR A 12 0.313 6.557 -3.390 1.00 0.00 C ATOM 145 O THR A 12 0.733 5.401 -3.414 1.00 0.00 O ATOM 146 CB THR A 12 -0.375 6.603 -0.928 1.00 0.00 C ATOM 147 OG1 THR A 12 -1.283 7.358 -0.129 1.00 0.00 O ATOM 148 CG2 THR A 12 1.004 7.125 -0.517 1.00 0.00 C ATOM 0 H THR A 12 -1.972 5.401 -2.982 1.00 0.00 H new ATOM 0 HA THR A 12 -0.791 8.068 -2.428 1.00 0.00 H new ATOM 0 HB THR A 12 -0.400 5.519 -0.821 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.165 6.931 -0.144 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.213 6.829 0.511 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.763 6.706 -1.177 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.019 8.212 -0.592 1.00 0.00 H new ATOM 156 N GLN A 13 0.711 7.516 -4.213 1.00 0.00 N ATOM 157 CA GLN A 13 1.706 7.257 -5.239 1.00 0.00 C ATOM 158 C GLN A 13 3.062 6.952 -4.597 1.00 0.00 C ATOM 159 O GLN A 13 3.446 7.588 -3.618 1.00 0.00 O ATOM 160 CB GLN A 13 1.814 8.436 -6.209 1.00 0.00 C ATOM 161 CG GLN A 13 0.545 8.564 -7.056 1.00 0.00 C ATOM 162 CD GLN A 13 0.416 9.974 -7.638 1.00 0.00 C ATOM 163 OE1 GLN A 13 -0.256 10.837 -7.096 1.00 0.00 O ATOM 164 NE2 GLN A 13 1.092 10.159 -8.766 1.00 0.00 N ATOM 0 H GLN A 13 0.362 8.474 -4.190 1.00 0.00 H new ATOM 0 HA GLN A 13 1.390 6.385 -5.812 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.978 9.358 -5.651 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.678 8.299 -6.859 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.567 7.833 -7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.329 8.337 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.635 9.394 -9.166 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.068 11.066 -9.232 1.00 0.00 H new ATOM 173 N GLY A 14 3.748 5.977 -5.176 1.00 0.00 N ATOM 174 CA GLY A 14 5.052 5.578 -4.672 1.00 0.00 C ATOM 175 C GLY A 14 4.942 4.332 -3.792 1.00 0.00 C ATOM 176 O GLY A 14 5.953 3.728 -3.437 1.00 0.00 O ATOM 0 H GLY A 14 3.426 5.452 -5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.723 5.379 -5.507 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.490 6.395 -4.099 1.00 0.00 H new ATOM 180 N CYS A 15 3.706 3.983 -3.466 1.00 0.00 N ATOM 181 CA CYS A 15 3.451 2.819 -2.635 1.00 0.00 C ATOM 182 C CYS A 15 2.757 1.759 -3.492 1.00 0.00 C ATOM 183 O CYS A 15 1.838 2.071 -4.246 1.00 0.00 O ATOM 184 CB CYS A 15 2.630 3.179 -1.395 1.00 0.00 C ATOM 185 SG CYS A 15 3.612 3.779 0.028 1.00 0.00 S ATOM 0 H CYS A 15 2.870 4.486 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 15 4.395 2.421 -2.262 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.905 3.946 -1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.064 2.301 -1.084 1.00 0.00 H new ATOM 190 N THR A 16 3.224 0.528 -3.345 1.00 0.00 N ATOM 191 CA THR A 16 2.659 -0.581 -4.097 1.00 0.00 C ATOM 192 C THR A 16 1.502 -1.216 -3.322 1.00 0.00 C ATOM 193 O THR A 16 1.554 -1.321 -2.098 1.00 0.00 O ATOM 194 CB THR A 16 3.789 -1.561 -4.415 1.00 0.00 C ATOM 195 OG1 THR A 16 4.661 -1.461 -3.292 1.00 0.00 O ATOM 196 CG2 THR A 16 4.647 -1.104 -5.595 1.00 0.00 C ATOM 0 H THR A 16 3.986 0.274 -2.717 1.00 0.00 H new ATOM 0 HA THR A 16 2.229 -0.242 -5.040 1.00 0.00 H new ATOM 0 HB THR A 16 3.367 -2.542 -4.633 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.130 -1.377 -2.472 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.434 -1.836 -5.778 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.023 -1.012 -6.484 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.096 -0.138 -5.365 1.00 0.00 H new ATOM 204 N CYS A 17 0.486 -1.624 -4.068 1.00 0.00 N ATOM 205 CA CYS A 17 -0.681 -2.246 -3.466 1.00 0.00 C ATOM 206 C CYS A 17 -0.352 -3.714 -3.184 1.00 0.00 C ATOM 207 O CYS A 17 -0.619 -4.583 -4.013 1.00 0.00 O ATOM 208 CB CYS A 17 -1.921 -2.099 -4.351 1.00 0.00 C ATOM 209 SG CYS A 17 -3.278 -3.265 -3.971 1.00 0.00 S ATOM 0 H CYS A 17 0.447 -1.536 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.922 -1.742 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.299 -1.081 -4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.625 -2.234 -5.391 1.00 0.00 H new ATOM 214 N SER A 18 0.224 -3.944 -2.014 1.00 0.00 N ATOM 215 CA SER A 18 0.473 -5.300 -1.556 1.00 0.00 C ATOM 216 C SER A 18 -0.666 -5.764 -0.647 1.00 0.00 C ATOM 217 O SER A 18 -0.498 -5.854 0.568 1.00 0.00 O ATOM 218 CB SER A 18 1.811 -5.395 -0.821 1.00 0.00 C ATOM 219 OG SER A 18 2.751 -4.434 -1.294 1.00 0.00 O ATOM 0 H SER A 18 0.526 -3.214 -1.369 1.00 0.00 H new ATOM 0 HA SER A 18 0.521 -5.952 -2.428 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.649 -5.248 0.247 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.223 -6.396 -0.946 1.00 0.00 H new ATOM 0 HG SER A 18 3.640 -4.843 -1.343 1.00 0.00 H new ATOM 225 N TRP A 19 -1.800 -6.047 -1.271 1.00 0.00 N ATOM 226 CA TRP A 19 -3.002 -6.379 -0.525 1.00 0.00 C ATOM 227 C TRP A 19 -2.583 -7.144 0.732 1.00 0.00 C ATOM 228 O TRP A 19 -1.613 -7.900 0.707 1.00 0.00 O ATOM 229 CB TRP A 19 -3.991 -7.155 -1.396 1.00 0.00 C ATOM 230 CG TRP A 19 -5.410 -7.214 -0.825 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.477 -6.491 -1.191 1.00 0.00 C ATOM 232 CD2 TRP A 19 -5.875 -8.076 0.235 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.591 -6.823 -0.447 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.213 -7.818 0.447 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.187 -9.043 0.988 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -7.979 -8.484 1.412 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -5.967 -9.700 1.948 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.315 -9.451 2.175 1.00 0.00 C ATOM 0 H TRP A 19 -1.912 -6.053 -2.285 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.530 -5.475 -0.222 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.027 -6.696 -2.384 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.622 -8.172 -1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.467 -5.743 -1.970 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.521 -6.413 -0.537 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.140 -9.262 0.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.026 -8.263 1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.487 -10.453 2.555 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.848 -10.001 2.937 1.00 0.00 H new ATOM 249 N PRO A 20 -3.354 -6.916 1.827 1.00 0.00 N ATOM 250 CA PRO A 20 -4.364 -5.873 1.829 1.00 0.00 C ATOM 251 C PRO A 20 -3.723 -4.489 1.950 1.00 0.00 C ATOM 252 O PRO A 20 -4.364 -3.476 1.673 1.00 0.00 O ATOM 253 CB PRO A 20 -5.277 -6.209 2.996 1.00 0.00 C ATOM 254 CG PRO A 20 -4.486 -7.155 3.885 1.00 0.00 C ATOM 255 CD PRO A 20 -3.285 -7.645 3.092 1.00 0.00 C ATOM 0 HA PRO A 20 -4.929 -5.835 0.898 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.563 -5.309 3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.198 -6.677 2.649 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.162 -6.645 4.792 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.107 -7.995 4.196 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.353 -7.439 3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.329 -8.722 2.931 1.00 0.00 H new ATOM 263 N ILE A 21 -2.465 -4.490 2.365 1.00 0.00 N ATOM 264 CA ILE A 21 -1.792 -3.252 2.721 1.00 0.00 C ATOM 265 C ILE A 21 -0.949 -2.776 1.536 1.00 0.00 C ATOM 266 O ILE A 21 -0.709 -3.532 0.597 1.00 0.00 O ATOM 267 CB ILE A 21 -0.995 -3.427 4.013 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.921 -3.723 5.195 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.101 -2.213 4.276 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.398 -2.427 5.855 1.00 0.00 C ATOM 0 H ILE A 21 -1.893 -5.329 2.463 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.521 -2.468 2.929 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.340 -4.290 3.894 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.781 -4.299 4.853 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.397 -4.337 5.927 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.455 -2.364 5.201 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.598 -2.090 3.449 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.718 -1.319 4.365 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.054 -2.665 6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.537 -1.865 6.217 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.943 -1.827 5.126 1.00 0.00 H new ATOM 282 N CYS A 22 -0.522 -1.524 1.620 1.00 0.00 N ATOM 283 CA CYS A 22 0.397 -0.979 0.634 1.00 0.00 C ATOM 284 C CYS A 22 1.806 -0.999 1.230 1.00 0.00 C ATOM 285 O CYS A 22 1.994 -0.677 2.402 1.00 0.00 O ATOM 286 CB CYS A 22 -0.017 0.425 0.192 1.00 0.00 C ATOM 287 SG CYS A 22 -1.705 0.544 -0.505 1.00 0.00 S ATOM 0 H CYS A 22 -0.795 -0.872 2.355 1.00 0.00 H new ATOM 0 HA CYS A 22 0.376 -1.592 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.056 1.096 1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.694 0.781 -0.553 1.00 0.00 H new ATOM 292 N LYS A 23 2.762 -1.378 0.394 1.00 0.00 N ATOM 293 CA LYS A 23 4.148 -1.443 0.823 1.00 0.00 C ATOM 294 C LYS A 23 4.997 -0.541 -0.076 1.00 0.00 C ATOM 295 O LYS A 23 4.608 -0.236 -1.203 1.00 0.00 O ATOM 296 CB LYS A 23 4.629 -2.894 0.868 1.00 0.00 C ATOM 297 CG LYS A 23 4.282 -3.545 2.209 1.00 0.00 C ATOM 298 CD LYS A 23 2.769 -3.704 2.367 1.00 0.00 C ATOM 299 CE LYS A 23 2.433 -4.909 3.247 1.00 0.00 C ATOM 300 NZ LYS A 23 3.169 -6.107 2.786 1.00 0.00 N ATOM 0 H LYS A 23 2.603 -1.643 -0.578 1.00 0.00 H new ATOM 0 HA LYS A 23 4.250 -1.067 1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.170 -3.458 0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.707 -2.929 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.763 -4.521 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.674 -2.937 3.024 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.349 -2.800 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.308 -3.825 1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.691 -4.693 4.284 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.360 -5.100 3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.598 -6.957 2.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.356 -6.028 1.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.071 -6.179 3.299 1.00 0.00 H new ATOM 313 N ARG A 24 6.143 -0.141 0.455 1.00 0.00 N ATOM 314 CA ARG A 24 7.052 0.718 -0.286 1.00 0.00 C ATOM 315 C ARG A 24 8.418 0.046 -0.433 1.00 0.00 C ATOM 316 O ARG A 24 9.218 0.046 0.502 1.00 0.00 O ATOM 317 CB ARG A 24 7.228 2.067 0.416 1.00 0.00 C ATOM 318 CG ARG A 24 7.536 3.174 -0.595 1.00 0.00 C ATOM 319 CD ARG A 24 8.121 4.404 0.102 1.00 0.00 C ATOM 320 NE ARG A 24 7.101 5.475 0.178 1.00 0.00 N ATOM 321 CZ ARG A 24 6.192 5.577 1.157 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.168 4.675 2.147 1.00 0.00 N ATOM 323 NH2 ARG A 24 5.305 6.582 1.145 1.00 0.00 N ATOM 0 H ARG A 24 6.463 -0.396 1.389 1.00 0.00 H new ATOM 0 HA ARG A 24 6.619 0.887 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.321 2.315 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.036 1.999 1.144 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.240 2.805 -1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.625 3.451 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.457 4.139 1.104 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.995 4.760 -0.444 1.00 0.00 H new ATOM 0 HE ARG A 24 7.090 6.178 -0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.842 3.910 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.476 4.754 2.892 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.322 7.269 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.613 6.660 1.890 1.00 0.00 H new ATOM 337 N ASN A 25 8.643 -0.513 -1.613 1.00 0.00 N ATOM 338 CA ASN A 25 9.899 -1.187 -1.895 1.00 0.00 C ATOM 339 C ASN A 25 10.050 -2.385 -0.955 1.00 0.00 C ATOM 340 O ASN A 25 11.166 -2.823 -0.676 1.00 0.00 O ATOM 341 CB ASN A 25 11.089 -0.253 -1.666 1.00 0.00 C ATOM 342 CG ASN A 25 11.443 0.506 -2.946 1.00 0.00 C ATOM 343 OD1 ASN A 25 11.437 -0.033 -4.041 1.00 0.00 O ATOM 344 ND2 ASN A 25 11.752 1.784 -2.748 1.00 0.00 N ATOM 0 H ASN A 25 7.976 -0.513 -2.385 1.00 0.00 H new ATOM 0 HA ASN A 25 9.886 -1.504 -2.938 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.852 0.456 -0.872 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.951 -0.831 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.004 2.376 -3.539 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.737 2.172 -1.805 1.00 0.00 H new ATOM 351 N GLY A 26 8.912 -2.883 -0.494 1.00 0.00 N ATOM 352 CA GLY A 26 8.904 -4.023 0.408 1.00 0.00 C ATOM 353 C GLY A 26 8.982 -3.567 1.867 1.00 0.00 C ATOM 354 O GLY A 26 9.739 -4.129 2.657 1.00 0.00 O ATOM 0 H GLY A 26 7.989 -2.518 -0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.997 -4.607 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.746 -4.677 0.182 1.00 0.00 H new ATOM 358 N LEU A 27 8.187 -2.554 2.180 1.00 0.00 N ATOM 359 CA LEU A 27 8.156 -2.017 3.530 1.00 0.00 C ATOM 360 C LEU A 27 6.766 -1.444 3.814 1.00 0.00 C ATOM 361 O LEU A 27 6.324 -0.516 3.138 1.00 0.00 O ATOM 362 CB LEU A 27 9.290 -1.010 3.732 1.00 0.00 C ATOM 363 CG LEU A 27 10.686 -1.480 3.319 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.673 -0.312 3.296 1.00 0.00 C ATOM 365 CD2 LEU A 27 11.169 -2.619 4.219 1.00 0.00 C ATOM 0 H LEU A 27 7.560 -2.091 1.522 1.00 0.00 H new ATOM 0 HA LEU A 27 8.330 -2.808 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.051 -0.107 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.319 -0.732 4.786 1.00 0.00 H new ATOM 0 HG LEU A 27 10.628 -1.873 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.658 -0.673 2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.332 0.439 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.734 0.133 4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.164 -2.935 3.904 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.208 -2.275 5.252 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.480 -3.460 4.142 1.00 0.00 H new ATOM 377 N PRO A 28 6.100 -2.034 4.841 1.00 0.00 N ATOM 378 CA PRO A 28 4.769 -1.592 5.223 1.00 0.00 C ATOM 379 C PRO A 28 4.829 -0.265 5.979 1.00 0.00 C ATOM 380 O PRO A 28 4.291 -0.149 7.080 1.00 0.00 O ATOM 381 CB PRO A 28 4.202 -2.728 6.059 1.00 0.00 C ATOM 382 CG PRO A 28 5.398 -3.556 6.502 1.00 0.00 C ATOM 383 CD PRO A 28 6.593 -3.136 5.664 1.00 0.00 C ATOM 0 HA PRO A 28 4.129 -1.391 4.364 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.653 -2.344 6.919 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.504 -3.330 5.478 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.600 -3.398 7.561 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.195 -4.619 6.372 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.426 -2.819 6.292 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.954 -3.960 5.048 1.00 0.00 H new ATOM 391 N VAL A 29 5.487 0.704 5.361 1.00 0.00 N ATOM 392 CA VAL A 29 5.624 2.020 5.962 1.00 0.00 C ATOM 393 C VAL A 29 4.771 3.023 5.182 1.00 0.00 C ATOM 394 O VAL A 29 5.090 4.210 5.138 1.00 0.00 O ATOM 395 CB VAL A 29 7.101 2.414 6.027 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.685 2.587 4.623 1.00 0.00 C ATOM 397 CG2 VAL A 29 7.293 3.682 6.861 1.00 0.00 C ATOM 0 H VAL A 29 5.932 0.604 4.449 1.00 0.00 H new ATOM 0 HA VAL A 29 5.258 2.011 6.989 1.00 0.00 H new ATOM 0 HB VAL A 29 7.643 1.605 6.517 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.736 2.867 4.698 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.598 1.649 4.074 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.138 3.368 4.095 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.351 3.941 6.892 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.732 4.501 6.412 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.933 3.509 7.875 1.00 0.00 H new