USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -1.6! C(o=-1.6!,f=-1.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.42 K(o=-0.42,f=-2.2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 7.457 6.281 4.327 1.00 0.00 N ATOM 19 CA CYS A 2 7.500 4.819 4.010 1.00 0.00 C ATOM 20 C CYS A 2 6.449 4.066 4.838 1.00 0.00 C ATOM 21 O CYS A 2 6.436 4.136 6.053 1.00 0.00 O ATOM 22 CB CYS A 2 8.915 4.368 4.391 1.00 0.00 C ATOM 23 SG CYS A 2 8.947 2.570 4.622 1.00 0.00 S ATOM 0 HA CYS A 2 7.280 4.617 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.620 4.656 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.231 4.867 5.307 1.00 0.00 H new ATOM 28 N LYS A 3 5.573 3.343 4.185 1.00 0.00 N ATOM 29 CA LYS A 3 4.524 2.575 4.924 1.00 0.00 C ATOM 30 C LYS A 3 4.793 1.071 4.793 1.00 0.00 C ATOM 31 O LYS A 3 5.129 0.585 3.729 1.00 0.00 O ATOM 32 CB LYS A 3 3.202 2.951 4.250 1.00 0.00 C ATOM 33 CG LYS A 3 2.303 3.679 5.254 1.00 0.00 C ATOM 34 CD LYS A 3 1.616 4.862 4.568 1.00 0.00 C ATOM 35 CE LYS A 3 2.060 6.168 5.235 1.00 0.00 C ATOM 36 NZ LYS A 3 1.212 7.228 4.618 1.00 0.00 N ATOM 0 H LYS A 3 5.539 3.252 3.170 1.00 0.00 H new ATOM 0 HA LYS A 3 4.510 2.806 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.391 3.589 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.702 2.055 3.882 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.555 2.993 5.652 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.895 4.030 6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.869 4.878 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.533 4.757 4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.917 6.128 6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.119 6.359 5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.460 8.152 5.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.374 7.248 3.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.210 7.024 4.806 1.00 0.00 H new ATOM 50 N GLY A 4 4.658 0.333 5.869 1.00 0.00 N ATOM 51 CA GLY A 4 4.916 -1.140 5.813 1.00 0.00 C ATOM 52 C GLY A 4 3.763 -1.852 5.096 1.00 0.00 C ATOM 53 O GLY A 4 3.228 -1.360 4.122 1.00 0.00 O ATOM 0 H GLY A 4 4.380 0.688 6.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.853 -1.333 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.026 -1.536 6.823 1.00 0.00 H new ATOM 57 N PHE A 5 3.384 -3.012 5.571 1.00 0.00 N ATOM 58 CA PHE A 5 2.271 -3.767 4.921 1.00 0.00 C ATOM 59 C PHE A 5 1.042 -3.793 5.840 1.00 0.00 C ATOM 60 O PHE A 5 1.150 -4.019 7.031 1.00 0.00 O ATOM 61 CB PHE A 5 2.830 -5.179 4.707 1.00 0.00 C ATOM 62 CG PHE A 5 1.716 -6.130 4.332 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.106 -6.040 3.075 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.295 -7.104 5.245 1.00 0.00 C ATOM 65 CE1 PHE A 5 0.075 -6.923 2.733 1.00 0.00 C ATOM 66 CE2 PHE A 5 0.265 -7.987 4.902 1.00 0.00 C ATOM 67 CZ PHE A 5 -0.345 -7.896 3.646 1.00 0.00 C ATOM 0 H PHE A 5 3.799 -3.469 6.383 1.00 0.00 H new ATOM 0 HA PHE A 5 1.947 -3.314 3.984 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.585 -5.164 3.921 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.323 -5.525 5.616 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.431 -5.290 2.369 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.765 -7.174 6.215 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.396 -6.853 1.764 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.059 -8.739 5.607 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.140 -8.577 3.381 1.00 0.00 H new ATOM 77 N GLY A 6 -0.124 -3.563 5.289 1.00 0.00 N ATOM 78 CA GLY A 6 -1.366 -3.570 6.117 1.00 0.00 C ATOM 79 C GLY A 6 -1.561 -2.203 6.787 1.00 0.00 C ATOM 80 O GLY A 6 -2.197 -2.100 7.819 1.00 0.00 O ATOM 0 H GLY A 6 -0.268 -3.370 4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.228 -3.803 5.492 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.302 -4.350 6.876 1.00 0.00 H new ATOM 84 N LYS A 7 -1.028 -1.154 6.206 1.00 0.00 N ATOM 85 CA LYS A 7 -1.188 0.205 6.805 1.00 0.00 C ATOM 86 C LYS A 7 -2.138 1.040 5.945 1.00 0.00 C ATOM 87 O LYS A 7 -2.091 0.984 4.731 1.00 0.00 O ATOM 88 CB LYS A 7 0.217 0.815 6.804 1.00 0.00 C ATOM 89 CG LYS A 7 0.457 1.553 8.124 1.00 0.00 C ATOM 90 CD LYS A 7 -0.139 2.963 8.046 1.00 0.00 C ATOM 91 CE LYS A 7 0.890 3.985 8.541 1.00 0.00 C ATOM 92 NZ LYS A 7 0.765 3.977 10.028 1.00 0.00 N ATOM 0 H LYS A 7 -0.488 -1.183 5.341 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.608 0.169 7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.964 0.032 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.325 1.503 5.966 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.003 1.001 8.947 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.526 1.611 8.330 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.427 3.190 7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.044 3.020 8.652 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.898 3.712 8.229 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.688 4.976 8.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.440 4.654 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.202 4.248 10.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.970 3.023 10.388 1.00 0.00 H new ATOM 106 N SER A 8 -3.002 1.808 6.569 1.00 0.00 N ATOM 107 CA SER A 8 -3.972 2.651 5.798 1.00 0.00 C ATOM 108 C SER A 8 -3.257 3.401 4.666 1.00 0.00 C ATOM 109 O SER A 8 -2.291 4.108 4.888 1.00 0.00 O ATOM 110 CB SER A 8 -4.544 3.639 6.817 1.00 0.00 C ATOM 111 OG SER A 8 -5.672 3.055 7.456 1.00 0.00 O ATOM 0 H SER A 8 -3.077 1.887 7.583 1.00 0.00 H new ATOM 0 HA SER A 8 -4.751 2.048 5.331 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.786 3.896 7.556 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.832 4.565 6.320 1.00 0.00 H new ATOM 0 HG SER A 8 -6.040 3.685 8.111 1.00 0.00 H new ATOM 117 N CYS A 9 -3.724 3.240 3.453 1.00 0.00 N ATOM 118 CA CYS A 9 -3.077 3.928 2.295 1.00 0.00 C ATOM 119 C CYS A 9 -4.095 4.146 1.170 1.00 0.00 C ATOM 120 O CYS A 9 -4.959 3.322 0.932 1.00 0.00 O ATOM 121 CB CYS A 9 -1.967 2.974 1.841 1.00 0.00 C ATOM 122 SG CYS A 9 -1.262 3.557 0.279 1.00 0.00 S ATOM 0 H CYS A 9 -4.528 2.660 3.215 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.688 4.911 2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.190 2.916 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.367 1.968 1.717 1.00 0.00 H new ATOM 127 N VAL A 10 -3.993 5.250 0.474 1.00 0.00 N ATOM 128 CA VAL A 10 -4.947 5.527 -0.643 1.00 0.00 C ATOM 129 C VAL A 10 -4.361 5.015 -1.967 1.00 0.00 C ATOM 130 O VAL A 10 -3.299 5.445 -2.379 1.00 0.00 O ATOM 131 CB VAL A 10 -5.104 7.053 -0.671 1.00 0.00 C ATOM 132 CG1 VAL A 10 -5.973 7.461 -1.863 1.00 0.00 C ATOM 133 CG2 VAL A 10 -5.771 7.521 0.626 1.00 0.00 C ATOM 0 H VAL A 10 -3.290 5.972 0.631 1.00 0.00 H new ATOM 0 HA VAL A 10 -5.907 5.029 -0.504 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.121 7.514 -0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.082 8.545 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.501 7.130 -2.788 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.956 6.999 -1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.883 8.605 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.753 7.056 0.718 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.153 7.235 1.477 1.00 0.00 H new ATOM 143 N PRO A 11 -5.073 4.104 -2.593 1.00 0.00 N ATOM 144 CA PRO A 11 -4.611 3.527 -3.882 1.00 0.00 C ATOM 145 C PRO A 11 -4.698 4.572 -5.002 1.00 0.00 C ATOM 146 O PRO A 11 -5.677 5.286 -5.124 1.00 0.00 O ATOM 147 CB PRO A 11 -5.578 2.372 -4.128 1.00 0.00 C ATOM 148 CG PRO A 11 -6.809 2.729 -3.360 1.00 0.00 C ATOM 149 CD PRO A 11 -6.361 3.535 -2.169 1.00 0.00 C ATOM 0 HA PRO A 11 -3.571 3.202 -3.857 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.795 2.258 -5.190 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.159 1.426 -3.785 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.498 3.304 -3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.340 1.832 -3.042 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.080 4.315 -1.921 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.250 2.910 -1.283 1.00 0.00 H new ATOM 157 N GLY A 12 -3.676 4.665 -5.815 1.00 0.00 N ATOM 158 CA GLY A 12 -3.683 5.662 -6.928 1.00 0.00 C ATOM 159 C GLY A 12 -2.266 6.200 -7.138 1.00 0.00 C ATOM 160 O GLY A 12 -1.730 6.141 -8.228 1.00 0.00 O ATOM 0 H GLY A 12 -2.835 4.091 -5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.047 5.198 -7.845 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.363 6.481 -6.693 1.00 0.00 H new ATOM 164 N LYS A 13 -1.653 6.720 -6.101 1.00 0.00 N ATOM 165 CA LYS A 13 -0.263 7.257 -6.240 1.00 0.00 C ATOM 166 C LYS A 13 0.765 6.305 -5.602 1.00 0.00 C ATOM 167 O LYS A 13 1.944 6.605 -5.567 1.00 0.00 O ATOM 168 CB LYS A 13 -0.276 8.602 -5.508 1.00 0.00 C ATOM 169 CG LYS A 13 -0.784 9.696 -6.451 1.00 0.00 C ATOM 170 CD LYS A 13 0.325 10.722 -6.695 1.00 0.00 C ATOM 171 CE LYS A 13 -0.300 12.073 -7.055 1.00 0.00 C ATOM 172 NZ LYS A 13 0.850 12.952 -7.409 1.00 0.00 N ATOM 0 H LYS A 13 -2.055 6.795 -5.166 1.00 0.00 H new ATOM 0 HA LYS A 13 0.023 7.362 -7.286 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.915 8.542 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.727 8.847 -5.158 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.100 9.256 -7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.657 10.185 -6.019 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.945 10.822 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.977 10.384 -7.501 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.994 11.976 -7.890 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.865 12.482 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.499 13.896 -7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.490 13.032 -6.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.365 12.542 -8.214 1.00 0.00 H new ATOM 186 N ASN A 14 0.332 5.161 -5.104 1.00 0.00 N ATOM 187 CA ASN A 14 1.283 4.186 -4.474 1.00 0.00 C ATOM 188 C ASN A 14 2.056 4.854 -3.325 1.00 0.00 C ATOM 189 O ASN A 14 3.171 5.314 -3.497 1.00 0.00 O ATOM 190 CB ASN A 14 2.231 3.765 -5.607 1.00 0.00 C ATOM 191 CG ASN A 14 2.586 2.284 -5.469 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.284 1.897 -4.553 1.00 0.00 O ATOM 193 ND2 ASN A 14 2.137 1.433 -6.352 1.00 0.00 N ATOM 0 H ASN A 14 -0.644 4.864 -5.109 1.00 0.00 H new ATOM 0 HA ASN A 14 0.768 3.329 -4.040 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.759 3.946 -6.573 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.138 4.369 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.372 0.444 -6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.551 1.758 -7.121 1.00 0.00 H new ATOM 200 N GLU A 15 1.469 4.913 -2.152 1.00 0.00 N ATOM 201 CA GLU A 15 2.165 5.555 -0.990 1.00 0.00 C ATOM 202 C GLU A 15 2.759 4.494 -0.049 1.00 0.00 C ATOM 203 O GLU A 15 2.895 4.719 1.140 1.00 0.00 O ATOM 204 CB GLU A 15 1.083 6.366 -0.269 1.00 0.00 C ATOM 205 CG GLU A 15 0.741 7.614 -1.088 1.00 0.00 C ATOM 206 CD GLU A 15 -0.688 7.499 -1.627 1.00 0.00 C ATOM 207 OE1 GLU A 15 -1.609 7.798 -0.884 1.00 0.00 O ATOM 208 OE2 GLU A 15 -0.836 7.110 -2.774 1.00 0.00 O ATOM 0 H GLU A 15 0.540 4.545 -1.949 1.00 0.00 H new ATOM 0 HA GLU A 15 2.997 6.180 -1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.191 5.756 -0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.431 6.654 0.723 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.836 8.505 -0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.444 7.724 -1.914 1.00 0.00 H new ATOM 215 N CYS A 16 3.122 3.345 -0.569 1.00 0.00 N ATOM 216 CA CYS A 16 3.715 2.279 0.298 1.00 0.00 C ATOM 217 C CYS A 16 5.242 2.261 0.138 1.00 0.00 C ATOM 218 O CYS A 16 5.782 2.830 -0.794 1.00 0.00 O ATOM 219 CB CYS A 16 3.101 0.967 -0.200 1.00 0.00 C ATOM 220 SG CYS A 16 1.343 0.913 0.231 1.00 0.00 S ATOM 0 H CYS A 16 3.033 3.100 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 16 3.508 2.443 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.223 0.884 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.621 0.119 0.246 1.00 0.00 H new ATOM 225 N CYS A 17 5.943 1.615 1.040 1.00 0.00 N ATOM 226 CA CYS A 17 7.438 1.566 0.938 1.00 0.00 C ATOM 227 C CYS A 17 7.871 0.684 -0.242 1.00 0.00 C ATOM 228 O CYS A 17 7.064 0.009 -0.856 1.00 0.00 O ATOM 229 CB CYS A 17 7.923 0.968 2.263 1.00 0.00 C ATOM 230 SG CYS A 17 9.418 1.838 2.799 1.00 0.00 S ATOM 0 H CYS A 17 5.547 1.121 1.840 1.00 0.00 H new ATOM 0 HA CYS A 17 7.861 2.555 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.145 1.056 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.131 -0.095 2.141 1.00 0.00 H new ATOM 235 N SER A 18 9.144 0.692 -0.562 1.00 0.00 N ATOM 236 CA SER A 18 9.649 -0.135 -1.704 1.00 0.00 C ATOM 237 C SER A 18 9.307 -1.616 -1.497 1.00 0.00 C ATOM 238 O SER A 18 9.571 -2.185 -0.453 1.00 0.00 O ATOM 239 CB SER A 18 11.165 0.068 -1.702 1.00 0.00 C ATOM 240 OG SER A 18 11.475 1.298 -2.345 1.00 0.00 O ATOM 0 H SER A 18 9.857 1.238 -0.079 1.00 0.00 H new ATOM 0 HA SER A 18 9.195 0.160 -2.650 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.541 0.074 -0.679 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.655 -0.758 -2.217 1.00 0.00 H new ATOM 0 HG SER A 18 12.446 1.432 -2.344 1.00 0.00 H new ATOM 246 N GLY A 19 8.718 -2.239 -2.488 1.00 0.00 N ATOM 247 CA GLY A 19 8.351 -3.680 -2.362 1.00 0.00 C ATOM 248 C GLY A 19 6.830 -3.818 -2.267 1.00 0.00 C ATOM 249 O GLY A 19 6.241 -4.684 -2.888 1.00 0.00 O ATOM 0 H GLY A 19 8.476 -1.809 -3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.723 -4.237 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.821 -4.109 -1.477 1.00 0.00 H new ATOM 253 N TYR A 20 6.189 -2.972 -1.496 1.00 0.00 N ATOM 254 CA TYR A 20 4.702 -3.054 -1.359 1.00 0.00 C ATOM 255 C TYR A 20 4.041 -1.913 -2.141 1.00 0.00 C ATOM 256 O TYR A 20 4.614 -0.851 -2.311 1.00 0.00 O ATOM 257 CB TYR A 20 4.419 -2.915 0.146 1.00 0.00 C ATOM 258 CG TYR A 20 5.276 -3.888 0.936 1.00 0.00 C ATOM 259 CD1 TYR A 20 5.454 -5.202 0.483 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.892 -3.470 2.122 1.00 0.00 C ATOM 261 CE1 TYR A 20 6.246 -6.095 1.214 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.685 -4.363 2.853 1.00 0.00 C ATOM 263 CZ TYR A 20 6.862 -5.675 2.399 1.00 0.00 C ATOM 264 OH TYR A 20 7.647 -6.554 3.118 1.00 0.00 O ATOM 0 H TYR A 20 6.632 -2.229 -0.956 1.00 0.00 H new ATOM 0 HA TYR A 20 4.304 -3.988 -1.755 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.624 -1.894 0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.364 -3.106 0.344 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.979 -5.526 -0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.755 -2.458 2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.382 -7.108 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.160 -4.039 3.767 1.00 0.00 H new ATOM 0 HH TYR A 20 8.000 -6.102 3.913 1.00 0.00 H new ATOM 274 N ALA A 21 2.841 -2.126 -2.620 1.00 0.00 N ATOM 275 CA ALA A 21 2.135 -1.060 -3.395 1.00 0.00 C ATOM 276 C ALA A 21 0.727 -0.830 -2.832 1.00 0.00 C ATOM 277 O ALA A 21 0.107 -1.733 -2.301 1.00 0.00 O ATOM 278 CB ALA A 21 2.058 -1.597 -4.823 1.00 0.00 C ATOM 0 H ALA A 21 2.318 -2.995 -2.507 1.00 0.00 H new ATOM 0 HA ALA A 21 2.654 -0.103 -3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.551 -0.870 -5.458 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.065 -1.770 -5.202 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.502 -2.535 -4.830 1.00 0.00 H new ATOM 284 N CYS A 22 0.220 0.374 -2.947 1.00 0.00 N ATOM 285 CA CYS A 22 -1.149 0.667 -2.419 1.00 0.00 C ATOM 286 C CYS A 22 -2.216 0.048 -3.329 1.00 0.00 C ATOM 287 O CYS A 22 -2.198 0.228 -4.533 1.00 0.00 O ATOM 288 CB CYS A 22 -1.264 2.192 -2.419 1.00 0.00 C ATOM 289 SG CYS A 22 -2.426 2.702 -1.132 1.00 0.00 S ATOM 0 H CYS A 22 0.694 1.165 -3.383 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.300 0.249 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.287 2.642 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.605 2.543 -3.393 1.00 0.00 H new ATOM 294 N ASN A 23 -3.143 -0.679 -2.758 1.00 0.00 N ATOM 295 CA ASN A 23 -4.219 -1.317 -3.577 1.00 0.00 C ATOM 296 C ASN A 23 -5.599 -0.954 -3.017 1.00 0.00 C ATOM 297 O ASN A 23 -5.719 -0.460 -1.909 1.00 0.00 O ATOM 298 CB ASN A 23 -3.971 -2.826 -3.452 1.00 0.00 C ATOM 299 CG ASN A 23 -2.976 -3.289 -4.525 1.00 0.00 C ATOM 300 OD1 ASN A 23 -2.702 -2.578 -5.473 1.00 0.00 O ATOM 301 ND2 ASN A 23 -2.422 -4.468 -4.415 1.00 0.00 N ATOM 0 H ASN A 23 -3.201 -0.859 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.199 -0.983 -4.614 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.582 -3.057 -2.460 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.911 -3.367 -3.560 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.762 -4.789 -5.123 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.650 -5.066 -3.621 1.00 0.00 H new ATOM 308 N SER A 24 -6.640 -1.197 -3.773 1.00 0.00 N ATOM 309 CA SER A 24 -8.017 -0.871 -3.289 1.00 0.00 C ATOM 310 C SER A 24 -8.691 -2.109 -2.673 1.00 0.00 C ATOM 311 O SER A 24 -9.870 -2.088 -2.370 1.00 0.00 O ATOM 312 CB SER A 24 -8.776 -0.410 -4.535 1.00 0.00 C ATOM 313 OG SER A 24 -9.853 0.431 -4.144 1.00 0.00 O ATOM 0 H SER A 24 -6.596 -1.608 -4.706 1.00 0.00 H new ATOM 0 HA SER A 24 -8.003 -0.109 -2.510 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.105 0.127 -5.206 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.154 -1.272 -5.085 1.00 0.00 H new ATOM 0 HG SER A 24 -10.341 0.729 -4.940 1.00 0.00 H new ATOM 319 N ARG A 25 -7.957 -3.182 -2.473 1.00 0.00 N ATOM 320 CA ARG A 25 -8.565 -4.406 -1.863 1.00 0.00 C ATOM 321 C ARG A 25 -8.947 -4.121 -0.407 1.00 0.00 C ATOM 322 O ARG A 25 -10.027 -4.458 0.037 1.00 0.00 O ATOM 323 CB ARG A 25 -7.474 -5.479 -1.932 1.00 0.00 C ATOM 324 CG ARG A 25 -8.112 -6.843 -2.207 1.00 0.00 C ATOM 325 CD ARG A 25 -7.499 -7.448 -3.472 1.00 0.00 C ATOM 326 NE ARG A 25 -7.550 -8.923 -3.261 1.00 0.00 N ATOM 327 CZ ARG A 25 -8.256 -9.676 -4.063 1.00 0.00 C ATOM 328 NH1 ARG A 25 -7.871 -9.855 -5.301 1.00 0.00 N ATOM 329 NH2 ARG A 25 -9.347 -10.252 -3.627 1.00 0.00 N ATOM 0 H ARG A 25 -6.967 -3.260 -2.706 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.470 -4.722 -2.381 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.759 -5.235 -2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.919 -5.508 -0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.952 -7.509 -1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.190 -6.734 -2.329 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.060 -7.157 -4.360 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.474 -7.106 -3.616 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.033 -9.345 -2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.020 -9.407 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.422 -10.443 -5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.646 -10.113 -2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.898 -10.840 -4.252 1.00 0.00 H new ATOM 343 N ASP A 26 -8.064 -3.494 0.331 1.00 0.00 N ATOM 344 CA ASP A 26 -8.360 -3.168 1.758 1.00 0.00 C ATOM 345 C ASP A 26 -7.965 -1.714 2.069 1.00 0.00 C ATOM 346 O ASP A 26 -7.786 -1.348 3.216 1.00 0.00 O ATOM 347 CB ASP A 26 -7.507 -4.146 2.571 1.00 0.00 C ATOM 348 CG ASP A 26 -8.411 -5.053 3.407 1.00 0.00 C ATOM 349 OD1 ASP A 26 -9.090 -5.881 2.824 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.404 -4.905 4.619 1.00 0.00 O ATOM 0 H ASP A 26 -7.146 -3.193 0.003 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.421 -3.260 1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.891 -4.748 1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.827 -3.596 3.222 1.00 0.00 H new ATOM 355 N LYS A 27 -7.831 -0.885 1.051 1.00 0.00 N ATOM 356 CA LYS A 27 -7.447 0.549 1.265 1.00 0.00 C ATOM 357 C LYS A 27 -6.178 0.653 2.124 1.00 0.00 C ATOM 358 O LYS A 27 -6.083 1.485 3.008 1.00 0.00 O ATOM 359 CB LYS A 27 -8.645 1.185 1.979 1.00 0.00 C ATOM 360 CG LYS A 27 -8.689 2.683 1.664 1.00 0.00 C ATOM 361 CD LYS A 27 -9.682 3.377 2.600 1.00 0.00 C ATOM 362 CE LYS A 27 -8.928 3.977 3.793 1.00 0.00 C ATOM 363 NZ LYS A 27 -9.984 4.528 4.695 1.00 0.00 N ATOM 0 H LYS A 27 -7.973 -1.147 0.075 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.222 1.053 0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.570 0.707 1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.565 1.031 3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.697 3.119 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.983 2.838 0.626 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.217 4.160 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.428 2.663 2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.333 3.219 4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.240 4.759 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.538 4.954 5.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.531 5.253 4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.620 3.761 4.994 1.00 0.00 H new ATOM 377 N TRP A 28 -5.201 -0.183 1.868 1.00 0.00 N ATOM 378 CA TRP A 28 -3.937 -0.131 2.666 1.00 0.00 C ATOM 379 C TRP A 28 -2.740 -0.594 1.824 1.00 0.00 C ATOM 380 O TRP A 28 -2.834 -0.736 0.618 1.00 0.00 O ATOM 381 CB TRP A 28 -4.177 -1.056 3.876 1.00 0.00 C ATOM 382 CG TRP A 28 -4.313 -2.503 3.473 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.221 -3.000 2.214 1.00 0.00 C ATOM 384 CD2 TRP A 28 -4.567 -3.646 4.339 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.396 -4.371 2.259 1.00 0.00 N ATOM 386 CE2 TRP A 28 -4.614 -4.816 3.546 1.00 0.00 C ATOM 387 CE3 TRP A 28 -4.758 -3.778 5.726 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -4.843 -6.073 4.108 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -4.989 -5.040 6.295 1.00 0.00 C ATOM 390 CH2 TRP A 28 -5.031 -6.185 5.488 1.00 0.00 C ATOM 0 H TRP A 28 -5.225 -0.898 1.141 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.698 0.883 2.988 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.350 -0.953 4.579 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.080 -0.740 4.398 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.040 -2.419 1.322 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.367 -4.979 1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.727 -2.902 6.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.875 -6.952 3.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.135 -5.129 7.361 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.209 -7.153 5.932 1.00 0.00 H new ATOM 401 N CYS A 29 -1.616 -0.827 2.453 1.00 0.00 N ATOM 402 CA CYS A 29 -0.414 -1.282 1.692 1.00 0.00 C ATOM 403 C CYS A 29 -0.489 -2.793 1.455 1.00 0.00 C ATOM 404 O CYS A 29 -0.633 -3.570 2.381 1.00 0.00 O ATOM 405 CB CYS A 29 0.787 -0.936 2.575 1.00 0.00 C ATOM 406 SG CYS A 29 1.320 0.765 2.247 1.00 0.00 S ATOM 0 H CYS A 29 -1.479 -0.722 3.458 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.342 -0.804 0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.521 -1.047 3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.606 -1.628 2.378 1.00 0.00 H new ATOM 411 N LYS A 30 -0.392 -3.209 0.219 1.00 0.00 N ATOM 412 CA LYS A 30 -0.453 -4.667 -0.094 1.00 0.00 C ATOM 413 C LYS A 30 0.844 -5.103 -0.781 1.00 0.00 C ATOM 414 O LYS A 30 1.359 -4.418 -1.645 1.00 0.00 O ATOM 415 CB LYS A 30 -1.650 -4.823 -1.034 1.00 0.00 C ATOM 416 CG LYS A 30 -2.473 -6.046 -0.617 1.00 0.00 C ATOM 417 CD LYS A 30 -2.314 -7.151 -1.666 1.00 0.00 C ATOM 418 CE LYS A 30 -3.605 -7.973 -1.754 1.00 0.00 C ATOM 419 NZ LYS A 30 -3.319 -9.234 -1.009 1.00 0.00 N ATOM 0 H LYS A 30 -0.273 -2.599 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.563 -5.284 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.270 -3.927 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.306 -4.937 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.142 -6.405 0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.524 -5.774 -0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.084 -6.713 -2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.477 -7.798 -1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.444 -7.436 -1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.870 -8.180 -2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.159 -9.846 -1.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.521 -9.728 -1.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.077 -9.008 -0.023 1.00 0.00 H new ATOM 433 N VAL A 31 1.378 -6.235 -0.396 1.00 0.00 N ATOM 434 CA VAL A 31 2.649 -6.719 -1.016 1.00 0.00 C ATOM 435 C VAL A 31 2.439 -7.047 -2.499 1.00 0.00 C ATOM 436 O VAL A 31 1.446 -7.637 -2.882 1.00 0.00 O ATOM 437 CB VAL A 31 3.041 -7.975 -0.222 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.978 -9.068 -0.392 1.00 0.00 C ATOM 439 CG2 VAL A 31 4.390 -8.494 -0.730 1.00 0.00 C ATOM 0 H VAL A 31 0.988 -6.846 0.322 1.00 0.00 H new ATOM 0 HA VAL A 31 3.432 -5.962 -0.978 1.00 0.00 H new ATOM 0 HB VAL A 31 3.115 -7.717 0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.270 -9.951 0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.018 -8.702 -0.027 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.889 -9.328 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.672 -9.385 -0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.309 -8.742 -1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.150 -7.725 -0.594 1.00 0.00 H new