USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -150:sc= -0.0121 (180deg=-0.298) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 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 -129:sc= -0.229 USER MOD Single : A 13 ASN : amide:sc= -0.44 K(o=-0.44,f=-1.7) USER MOD Single : A 16 THR OG1 : rot -106:sc= 0.013 USER MOD Single : A 24 THR OG1 : rot 130:sc= -1.22 USER MOD Single : A 26 ASN : amide:sc= -0.0652 X(o=-0.065,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.651 3.371 -2.837 1.00 0.00 N ATOM 2 CA CYS A 1 5.024 1.974 -2.912 1.00 0.00 C ATOM 3 C CYS A 1 4.957 1.522 -4.357 1.00 0.00 C ATOM 4 O CYS A 1 5.836 0.819 -4.851 1.00 0.00 O ATOM 5 CB CYS A 1 4.110 1.114 -2.034 1.00 0.00 C ATOM 6 SG CYS A 1 4.319 1.385 -0.243 1.00 0.00 S ATOM 0 H3 CYS A 1 5.146 3.820 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 1 6.042 1.855 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.073 1.316 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.297 0.063 -2.255 1.00 0.00 H new ATOM 11 N GLY A 2 3.905 1.955 -5.030 1.00 0.00 N ATOM 12 CA GLY A 2 3.714 1.599 -6.417 1.00 0.00 C ATOM 13 C GLY A 2 2.845 0.373 -6.554 1.00 0.00 C ATOM 14 O GLY A 2 2.273 0.116 -7.612 1.00 0.00 O ATOM 0 H GLY A 2 3.176 2.550 -4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.256 2.433 -6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.682 1.416 -6.884 1.00 0.00 H new ATOM 18 N GLU A 3 2.747 -0.381 -5.472 1.00 0.00 N ATOM 19 CA GLU A 3 1.944 -1.589 -5.457 1.00 0.00 C ATOM 20 C GLU A 3 0.510 -1.291 -5.067 1.00 0.00 C ATOM 21 O GLU A 3 0.190 -0.209 -4.566 1.00 0.00 O ATOM 22 CB GLU A 3 2.511 -2.626 -4.494 1.00 0.00 C ATOM 23 CG GLU A 3 3.907 -3.092 -4.842 1.00 0.00 C ATOM 24 CD GLU A 3 4.976 -2.321 -4.093 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.618 -1.416 -3.314 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.174 -2.634 -4.265 1.00 0.00 O ATOM 0 H GLU A 3 3.216 -0.176 -4.590 1.00 0.00 H new ATOM 0 HA GLU A 3 1.968 -1.991 -6.470 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.520 -2.206 -3.488 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.846 -3.489 -4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.001 -4.154 -4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.067 -2.982 -5.915 1.00 0.00 H new ATOM 33 N THR A 4 -0.340 -2.271 -5.294 1.00 0.00 N ATOM 34 CA THR A 4 -1.746 -2.158 -4.972 1.00 0.00 C ATOM 35 C THR A 4 -2.170 -3.297 -4.052 1.00 0.00 C ATOM 36 O THR A 4 -1.573 -4.375 -4.068 1.00 0.00 O ATOM 37 CB THR A 4 -2.611 -2.159 -6.248 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.163 -3.183 -7.144 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.556 -0.808 -6.946 1.00 0.00 C ATOM 0 H THR A 4 -0.076 -3.166 -5.706 1.00 0.00 H new ATOM 0 HA THR A 4 -1.898 -1.209 -4.459 1.00 0.00 H new ATOM 0 HB THR A 4 -3.643 -2.356 -5.957 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.719 -3.178 -7.951 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.175 -0.836 -7.843 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.928 -0.035 -6.273 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.526 -0.583 -7.223 1.00 0.00 H new ATOM 47 N CYS A 5 -3.176 -3.049 -3.235 1.00 0.00 N ATOM 48 CA CYS A 5 -3.652 -4.048 -2.292 1.00 0.00 C ATOM 49 C CYS A 5 -5.166 -4.163 -2.321 1.00 0.00 C ATOM 50 O CYS A 5 -5.833 -3.865 -1.339 1.00 0.00 O ATOM 51 CB CYS A 5 -3.181 -3.699 -0.883 1.00 0.00 C ATOM 52 SG CYS A 5 -3.519 -1.977 -0.399 1.00 0.00 S ATOM 0 H CYS A 5 -3.681 -2.163 -3.204 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.238 -5.013 -2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.666 -4.368 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.109 -3.882 -0.813 1.00 0.00 H new ATOM 57 N PHE A 6 -5.707 -4.611 -3.445 1.00 0.00 N ATOM 58 CA PHE A 6 -7.152 -4.774 -3.581 1.00 0.00 C ATOM 59 C PHE A 6 -7.688 -5.725 -2.515 1.00 0.00 C ATOM 60 O PHE A 6 -8.819 -5.588 -2.059 1.00 0.00 O ATOM 61 CB PHE A 6 -7.519 -5.291 -4.973 1.00 0.00 C ATOM 62 CG PHE A 6 -7.326 -4.284 -6.075 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.074 -3.756 -6.349 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.405 -3.865 -6.836 1.00 0.00 C ATOM 65 CE1 PHE A 6 -5.903 -2.829 -7.360 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.240 -2.938 -7.848 1.00 0.00 C ATOM 67 CZ PHE A 6 -6.987 -2.420 -8.110 1.00 0.00 C ATOM 0 H PHE A 6 -5.172 -4.868 -4.274 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.611 -3.795 -3.445 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.916 -6.172 -5.192 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.561 -5.611 -4.967 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.222 -4.073 -5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.387 -4.267 -6.636 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.922 -2.425 -7.563 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.090 -2.619 -8.433 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.856 -1.696 -8.901 1.00 0.00 H new ATOM 77 N THR A 7 -6.865 -6.682 -2.118 1.00 0.00 N ATOM 78 CA THR A 7 -7.253 -7.650 -1.104 1.00 0.00 C ATOM 79 C THR A 7 -6.913 -7.141 0.304 1.00 0.00 C ATOM 80 O THR A 7 -6.957 -7.892 1.279 1.00 0.00 O ATOM 81 CB THR A 7 -6.550 -8.995 -1.353 1.00 0.00 C ATOM 82 OG1 THR A 7 -6.445 -9.226 -2.767 1.00 0.00 O ATOM 83 CG2 THR A 7 -7.322 -10.138 -0.711 1.00 0.00 C ATOM 0 H THR A 7 -5.921 -6.810 -2.483 1.00 0.00 H new ATOM 0 HA THR A 7 -8.332 -7.790 -1.170 1.00 0.00 H new ATOM 0 HB THR A 7 -5.556 -8.953 -0.907 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.996 -10.082 -2.926 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.805 -11.078 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.390 -9.972 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.325 -10.183 -1.135 1.00 0.00 H new ATOM 91 N GLY A 8 -6.577 -5.857 0.401 1.00 0.00 N ATOM 92 CA GLY A 8 -6.242 -5.262 1.685 1.00 0.00 C ATOM 93 C GLY A 8 -4.971 -5.836 2.270 1.00 0.00 C ATOM 94 O GLY A 8 -4.818 -5.931 3.486 1.00 0.00 O ATOM 0 H GLY A 8 -6.531 -5.215 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.130 -4.184 1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.064 -5.421 2.382 1.00 0.00 H new ATOM 98 N THR A 9 -4.058 -6.215 1.396 1.00 0.00 N ATOM 99 CA THR A 9 -2.788 -6.787 1.801 1.00 0.00 C ATOM 100 C THR A 9 -1.716 -6.459 0.774 1.00 0.00 C ATOM 101 O THR A 9 -1.939 -6.593 -0.428 1.00 0.00 O ATOM 102 CB THR A 9 -2.899 -8.317 1.960 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.964 -8.815 1.137 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.145 -8.704 3.412 1.00 0.00 C ATOM 0 H THR A 9 -4.176 -6.135 0.386 1.00 0.00 H new ATOM 0 HA THR A 9 -2.514 -6.355 2.764 1.00 0.00 H new ATOM 0 HB THR A 9 -1.955 -8.761 1.645 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.030 -9.787 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.219 -9.789 3.492 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.318 -8.350 4.028 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.074 -8.251 3.757 1.00 0.00 H new ATOM 112 N CYS A 10 -0.561 -6.015 1.243 1.00 0.00 N ATOM 113 CA CYS A 10 0.525 -5.669 0.349 1.00 0.00 C ATOM 114 C CYS A 10 1.428 -6.859 0.157 1.00 0.00 C ATOM 115 O CYS A 10 1.644 -7.656 1.069 1.00 0.00 O ATOM 116 CB CYS A 10 1.323 -4.475 0.868 1.00 0.00 C ATOM 117 SG CYS A 10 2.011 -3.442 -0.464 1.00 0.00 S ATOM 0 H CYS A 10 -0.355 -5.887 2.234 1.00 0.00 H new ATOM 0 HA CYS A 10 0.094 -5.383 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.679 -3.862 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.137 -4.835 1.497 1.00 0.00 H new ATOM 122 N TYR A 11 1.936 -6.962 -1.042 1.00 0.00 N ATOM 123 CA TYR A 11 2.821 -8.042 -1.418 1.00 0.00 C ATOM 124 C TYR A 11 4.255 -7.655 -1.113 1.00 0.00 C ATOM 125 O TYR A 11 5.116 -8.509 -0.901 1.00 0.00 O ATOM 126 CB TYR A 11 2.642 -8.351 -2.901 1.00 0.00 C ATOM 127 CG TYR A 11 1.489 -9.288 -3.198 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.219 -9.049 -2.685 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.673 -10.413 -3.991 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.833 -9.903 -2.954 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.625 -11.272 -4.266 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.625 -11.013 -3.745 1.00 0.00 C ATOM 133 OH TYR A 11 -1.668 -11.867 -4.015 1.00 0.00 O ATOM 0 H TYR A 11 1.749 -6.297 -1.793 1.00 0.00 H new ATOM 0 HA TYR A 11 2.579 -8.937 -0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.486 -7.417 -3.441 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.563 -8.791 -3.284 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.052 -8.180 -2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.651 -10.620 -4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.813 -9.702 -2.547 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.785 -12.142 -4.886 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.353 -12.598 -4.587 1.00 0.00 H new ATOM 143 N THR A 12 4.495 -6.357 -1.072 1.00 0.00 N ATOM 144 CA THR A 12 5.815 -5.839 -0.768 1.00 0.00 C ATOM 145 C THR A 12 5.889 -5.430 0.697 1.00 0.00 C ATOM 146 O THR A 12 4.956 -4.825 1.236 1.00 0.00 O ATOM 147 CB THR A 12 6.168 -4.638 -1.658 1.00 0.00 C ATOM 148 OG1 THR A 12 5.948 -4.979 -3.031 1.00 0.00 O ATOM 149 CG2 THR A 12 7.618 -4.213 -1.469 1.00 0.00 C ATOM 0 H THR A 12 3.790 -5.641 -1.246 1.00 0.00 H new ATOM 0 HA THR A 12 6.537 -6.631 -0.966 1.00 0.00 H new ATOM 0 HB THR A 12 5.528 -3.804 -1.371 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.747 -4.760 -3.555 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.834 -3.361 -2.113 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.782 -3.932 -0.429 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.277 -5.041 -1.729 1.00 0.00 H new ATOM 157 N ASN A 13 6.997 -5.771 1.330 1.00 0.00 N ATOM 158 CA ASN A 13 7.213 -5.455 2.736 1.00 0.00 C ATOM 159 C ASN A 13 7.434 -3.964 2.930 1.00 0.00 C ATOM 160 O ASN A 13 7.797 -3.244 1.995 1.00 0.00 O ATOM 161 CB ASN A 13 8.396 -6.247 3.295 1.00 0.00 C ATOM 162 CG ASN A 13 8.689 -5.925 4.750 1.00 0.00 C ATOM 163 OD1 ASN A 13 7.751 -5.990 5.572 1.00 0.00 O ATOM 164 ND2 ASN A 13 9.852 -5.602 5.063 1.00 0.00 N ATOM 0 H ASN A 13 7.769 -6.271 0.890 1.00 0.00 H new ATOM 0 HA ASN A 13 6.316 -5.742 3.285 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.191 -7.313 3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.282 -6.037 2.696 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.075 -5.375 6.032 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.580 -5.565 4.350 1.00 0.00 H new ATOM 171 N GLY A 14 7.207 -3.513 4.146 1.00 0.00 N ATOM 172 CA GLY A 14 7.375 -2.115 4.474 1.00 0.00 C ATOM 173 C GLY A 14 6.147 -1.292 4.143 1.00 0.00 C ATOM 174 O GLY A 14 5.972 -0.189 4.663 1.00 0.00 O ATOM 0 H GLY A 14 6.905 -4.098 4.925 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.598 -2.018 5.537 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.232 -1.718 3.931 1.00 0.00 H new ATOM 178 N CYS A 15 5.293 -1.823 3.279 1.00 0.00 N ATOM 179 CA CYS A 15 4.087 -1.130 2.890 1.00 0.00 C ATOM 180 C CYS A 15 2.876 -1.737 3.565 1.00 0.00 C ATOM 181 O CYS A 15 2.839 -2.925 3.886 1.00 0.00 O ATOM 182 CB CYS A 15 3.890 -1.157 1.377 1.00 0.00 C ATOM 183 SG CYS A 15 5.202 -0.324 0.424 1.00 0.00 S ATOM 0 H CYS A 15 5.419 -2.734 2.837 1.00 0.00 H new ATOM 0 HA CYS A 15 4.196 -0.093 3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.826 -2.195 1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.935 -0.689 1.140 1.00 0.00 H new ATOM 188 N THR A 16 1.888 -0.904 3.760 1.00 0.00 N ATOM 189 CA THR A 16 0.643 -1.303 4.379 1.00 0.00 C ATOM 190 C THR A 16 -0.520 -0.775 3.559 1.00 0.00 C ATOM 191 O THR A 16 -0.398 0.242 2.879 1.00 0.00 O ATOM 192 CB THR A 16 0.555 -0.823 5.845 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.716 -1.164 6.412 1.00 0.00 O ATOM 194 CG2 THR A 16 0.786 0.677 5.951 1.00 0.00 C ATOM 0 H THR A 16 1.921 0.080 3.493 1.00 0.00 H new ATOM 0 HA THR A 16 0.599 -2.392 4.402 1.00 0.00 H new ATOM 0 HB THR A 16 1.341 -1.330 6.405 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.267 -0.357 6.489 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.717 0.983 6.995 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.776 0.921 5.566 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.030 1.204 5.368 1.00 0.00 H new ATOM 202 N CYS A 17 -1.626 -1.491 3.593 1.00 0.00 N ATOM 203 CA CYS A 17 -2.805 -1.121 2.824 1.00 0.00 C ATOM 204 C CYS A 17 -3.608 -0.031 3.516 1.00 0.00 C ATOM 205 O CYS A 17 -4.748 -0.246 3.925 1.00 0.00 O ATOM 206 CB CYS A 17 -3.684 -2.338 2.589 1.00 0.00 C ATOM 207 SG CYS A 17 -4.798 -2.169 1.163 1.00 0.00 S ATOM 0 H CYS A 17 -1.736 -2.339 4.148 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.462 -0.730 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.049 -3.211 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.279 -2.524 3.483 1.00 0.00 H new ATOM 212 N ASP A 18 -3.010 1.134 3.646 1.00 0.00 N ATOM 213 CA ASP A 18 -3.693 2.259 4.287 1.00 0.00 C ATOM 214 C ASP A 18 -4.669 2.931 3.312 1.00 0.00 C ATOM 215 O ASP A 18 -5.875 2.931 3.551 1.00 0.00 O ATOM 216 CB ASP A 18 -2.701 3.282 4.857 1.00 0.00 C ATOM 217 CG ASP A 18 -1.982 2.791 6.099 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.424 1.669 6.648 1.00 0.00 O ATOM 219 OD2 ASP A 18 -1.035 3.423 6.566 1.00 0.00 O ATOM 0 H ASP A 18 -2.063 1.335 3.324 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.263 1.858 5.125 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.964 3.529 4.092 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.235 4.202 5.094 1.00 0.00 H new ATOM 224 N PRO A 19 -4.183 3.500 2.188 1.00 0.00 N ATOM 225 CA PRO A 19 -5.040 4.141 1.207 1.00 0.00 C ATOM 226 C PRO A 19 -5.484 3.167 0.125 1.00 0.00 C ATOM 227 O PRO A 19 -5.087 3.290 -1.035 1.00 0.00 O ATOM 228 CB PRO A 19 -4.135 5.212 0.624 1.00 0.00 C ATOM 229 CG PRO A 19 -2.760 4.632 0.690 1.00 0.00 C ATOM 230 CD PRO A 19 -2.774 3.563 1.761 1.00 0.00 C ATOM 0 HA PRO A 19 -5.962 4.529 1.639 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.415 5.450 -0.402 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.201 6.138 1.195 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.475 4.208 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.028 5.404 0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.432 2.604 1.371 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.117 3.822 2.591 1.00 0.00 H new ATOM 238 N TRP A 20 -6.292 2.198 0.526 1.00 0.00 N ATOM 239 CA TRP A 20 -6.808 1.171 -0.375 1.00 0.00 C ATOM 240 C TRP A 20 -7.346 1.796 -1.658 1.00 0.00 C ATOM 241 O TRP A 20 -7.982 2.852 -1.635 1.00 0.00 O ATOM 242 CB TRP A 20 -7.910 0.375 0.327 1.00 0.00 C ATOM 243 CG TRP A 20 -8.402 -0.845 -0.417 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.022 -2.141 -0.209 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.356 -0.884 -1.493 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.691 -2.976 -1.072 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.510 -2.231 -1.868 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.096 0.085 -2.171 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.373 -2.629 -2.887 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -10.948 -0.310 -3.185 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.082 -1.657 -3.533 1.00 0.00 C ATOM 0 H TRP A 20 -6.612 2.099 1.489 1.00 0.00 H new ATOM 0 HA TRP A 20 -5.992 0.499 -0.641 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.542 0.060 1.303 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.757 1.038 0.504 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.300 -2.463 0.527 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.591 -3.990 -1.111 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.004 1.128 -1.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.477 -3.670 -3.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.520 0.435 -3.718 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.759 -1.934 -4.328 1.00 0.00 H new ATOM 262 N PRO A 21 -7.082 1.151 -2.795 1.00 0.00 N ATOM 263 CA PRO A 21 -6.335 -0.096 -2.848 1.00 0.00 C ATOM 264 C PRO A 21 -4.847 0.122 -3.122 1.00 0.00 C ATOM 265 O PRO A 21 -4.278 -0.480 -4.033 1.00 0.00 O ATOM 266 CB PRO A 21 -7.024 -0.791 -4.019 1.00 0.00 C ATOM 267 CG PRO A 21 -7.374 0.315 -4.966 1.00 0.00 C ATOM 268 CD PRO A 21 -7.504 1.576 -4.138 1.00 0.00 C ATOM 0 HA PRO A 21 -6.344 -0.656 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.365 -1.521 -4.489 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.914 -1.329 -3.692 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.603 0.430 -5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.306 0.097 -5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.871 2.376 -4.523 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.527 1.952 -4.137 1.00 0.00 H new ATOM 276 N VAL A 22 -4.228 0.999 -2.342 1.00 0.00 N ATOM 277 CA VAL A 22 -2.808 1.321 -2.519 1.00 0.00 C ATOM 278 C VAL A 22 -2.016 1.132 -1.224 1.00 0.00 C ATOM 279 O VAL A 22 -2.543 1.306 -0.129 1.00 0.00 O ATOM 280 CB VAL A 22 -2.628 2.777 -3.023 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.173 3.070 -3.368 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.521 3.051 -4.225 1.00 0.00 C ATOM 0 H VAL A 22 -4.682 1.502 -1.580 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.419 0.629 -3.266 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.924 3.442 -2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.082 4.098 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.554 2.932 -2.481 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.841 2.389 -4.152 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.376 4.078 -4.559 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.263 2.367 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.564 2.904 -3.944 1.00 0.00 H new ATOM 292 N CYS A 23 -0.749 0.769 -1.370 1.00 0.00 N ATOM 293 CA CYS A 23 0.145 0.550 -0.234 1.00 0.00 C ATOM 294 C CYS A 23 0.894 1.833 0.154 1.00 0.00 C ATOM 295 O CYS A 23 1.167 2.692 -0.689 1.00 0.00 O ATOM 296 CB CYS A 23 1.170 -0.529 -0.586 1.00 0.00 C ATOM 297 SG CYS A 23 0.481 -2.182 -0.927 1.00 0.00 S ATOM 0 H CYS A 23 -0.309 0.617 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.467 0.236 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.732 -0.201 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.881 -0.613 0.236 1.00 0.00 H new ATOM 302 N THR A 24 1.233 1.938 1.434 1.00 0.00 N ATOM 303 CA THR A 24 1.966 3.083 1.974 1.00 0.00 C ATOM 304 C THR A 24 3.158 2.625 2.806 1.00 0.00 C ATOM 305 O THR A 24 3.032 1.729 3.640 1.00 0.00 O ATOM 306 CB THR A 24 1.065 3.951 2.873 1.00 0.00 C ATOM 307 OG1 THR A 24 0.128 3.124 3.572 1.00 0.00 O ATOM 308 CG2 THR A 24 0.327 5.003 2.068 1.00 0.00 C ATOM 0 H THR A 24 1.007 1.229 2.132 1.00 0.00 H new ATOM 0 HA THR A 24 2.307 3.667 1.119 1.00 0.00 H new ATOM 0 HB THR A 24 1.704 4.464 3.592 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.148 3.342 4.527 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.299 5.597 2.733 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.048 5.653 1.571 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.299 4.516 1.320 1.00 0.00 H new ATOM 316 N ARG A 25 4.298 3.270 2.606 1.00 0.00 N ATOM 317 CA ARG A 25 5.496 2.966 3.368 1.00 0.00 C ATOM 318 C ARG A 25 6.092 4.269 3.856 1.00 0.00 C ATOM 319 O ARG A 25 6.206 5.225 3.090 1.00 0.00 O ATOM 320 CB ARG A 25 6.518 2.148 2.563 1.00 0.00 C ATOM 321 CG ARG A 25 6.949 2.754 1.235 1.00 0.00 C ATOM 322 CD ARG A 25 7.772 1.745 0.441 1.00 0.00 C ATOM 323 NE ARG A 25 7.924 2.115 -0.966 1.00 0.00 N ATOM 324 CZ ARG A 25 7.985 1.224 -1.963 1.00 0.00 C ATOM 325 NH1 ARG A 25 7.808 -0.071 -1.717 1.00 0.00 N ATOM 326 NH2 ARG A 25 8.176 1.633 -3.210 1.00 0.00 N ATOM 0 H ARG A 25 4.417 4.012 1.917 1.00 0.00 H new ATOM 0 HA ARG A 25 5.223 2.338 4.216 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.405 2.001 3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.096 1.161 2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.072 3.052 0.661 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.536 3.655 1.411 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.758 1.651 0.895 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.297 0.766 0.505 1.00 0.00 H new ATOM 0 HE ARG A 25 7.987 3.106 -1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.625 -0.389 -0.765 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.855 -0.746 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.277 2.628 -3.411 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.222 0.953 -3.968 1.00 0.00 H new ATOM 340 N ASN A 26 6.405 4.308 5.144 1.00 0.00 N ATOM 341 CA ASN A 26 6.942 5.505 5.793 1.00 0.00 C ATOM 342 C ASN A 26 5.917 6.635 5.693 1.00 0.00 C ATOM 343 O ASN A 26 6.251 7.807 5.545 1.00 0.00 O ATOM 344 CB ASN A 26 8.287 5.915 5.177 1.00 0.00 C ATOM 345 CG ASN A 26 9.082 6.839 6.083 1.00 0.00 C ATOM 346 OD1 ASN A 26 9.283 6.476 7.265 1.00 0.00 O ATOM 347 ND2 ASN A 26 9.525 7.905 5.611 1.00 0.00 N ATOM 0 H ASN A 26 6.295 3.512 5.772 1.00 0.00 H new ATOM 0 HA ASN A 26 7.128 5.287 6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.875 5.021 4.968 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.110 6.411 4.222 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.081 8.529 6.195 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.331 8.152 4.641 1.00 0.00 H new ATOM 354 N GLY A 27 4.644 6.246 5.777 1.00 0.00 N ATOM 355 CA GLY A 27 3.551 7.199 5.700 1.00 0.00 C ATOM 356 C GLY A 27 3.445 7.872 4.347 1.00 0.00 C ATOM 357 O GLY A 27 3.043 9.031 4.255 1.00 0.00 O ATOM 0 H GLY A 27 4.351 5.277 5.898 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.614 6.687 5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.685 7.960 6.468 1.00 0.00 H new ATOM 361 N LEU A 28 3.795 7.145 3.296 1.00 0.00 N ATOM 362 CA LEU A 28 3.741 7.681 1.944 1.00 0.00 C ATOM 363 C LEU A 28 3.293 6.609 0.961 1.00 0.00 C ATOM 364 O LEU A 28 3.823 5.496 0.961 1.00 0.00 O ATOM 365 CB LEU A 28 5.115 8.217 1.524 1.00 0.00 C ATOM 366 CG LEU A 28 5.593 9.470 2.263 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.038 9.778 1.904 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.701 10.658 1.931 1.00 0.00 C ATOM 0 H LEU A 28 4.120 6.180 3.354 1.00 0.00 H new ATOM 0 HA LEU A 28 3.019 8.498 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.853 7.428 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.089 8.435 0.456 1.00 0.00 H new ATOM 0 HG LEU A 28 5.533 9.282 3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.363 10.671 2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.670 8.936 2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.118 9.947 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.056 11.540 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.731 10.847 0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.677 10.439 2.232 1.00 0.00 H new ATOM 380 N PRO A 29 2.314 6.928 0.101 1.00 0.00 N ATOM 381 CA PRO A 29 1.797 5.993 -0.902 1.00 0.00 C ATOM 382 C PRO A 29 2.714 5.900 -2.113 1.00 0.00 C ATOM 383 O PRO A 29 2.270 5.885 -3.259 1.00 0.00 O ATOM 384 CB PRO A 29 0.456 6.608 -1.283 1.00 0.00 C ATOM 385 CG PRO A 29 0.647 8.075 -1.096 1.00 0.00 C ATOM 386 CD PRO A 29 1.632 8.236 0.035 1.00 0.00 C ATOM 0 HA PRO A 29 1.719 4.973 -0.526 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.190 6.371 -2.313 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.347 6.229 -0.651 1.00 0.00 H new ATOM 0 HG2 PRO A 29 1.025 8.537 -2.008 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.299 8.563 -0.860 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.336 9.044 -0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.129 8.472 0.973 1.00 0.00 H new ATOM 394 N VAL A 30 4.001 5.840 -1.837 1.00 0.00 N ATOM 395 CA VAL A 30 5.010 5.755 -2.877 1.00 0.00 C ATOM 396 C VAL A 30 5.552 4.333 -2.954 1.00 0.00 C ATOM 397 O VAL A 30 6.752 4.106 -3.123 1.00 0.00 O ATOM 398 CB VAL A 30 6.168 6.753 -2.629 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.997 6.955 -3.892 1.00 0.00 C ATOM 400 CG2 VAL A 30 5.633 8.087 -2.127 1.00 0.00 C ATOM 0 H VAL A 30 4.378 5.849 -0.889 1.00 0.00 H new ATOM 0 HA VAL A 30 4.541 6.019 -3.825 1.00 0.00 H new ATOM 0 HB VAL A 30 6.815 6.329 -1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.803 7.660 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.420 6.001 -4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.361 7.349 -4.685 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.464 8.772 -1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.957 8.511 -2.870 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.094 7.934 -1.192 1.00 0.00 H new