USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=11 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 Set 1.1: A 5 CYS SG : rot 145:sc= 0.211 USER MOD Set 1.2: A 8 CYS SG : rot -34:sc= 0.444 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -2.66 K(o=-5.3,f=-6.8!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -3.34 K(o=-5.3,f=-7.2!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.01 K(o=-2,f=-0.67) USER MOD Single : A 6 GLN : amide:sc= -0.432 K(o=-0.43,f=-2.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -90:sc= -0.563 USER MOD Single : A 15 SER OG : rot -57:sc= 0.49 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.194 X(o=0.19,f=-0.0092) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 100:sc= -0.161 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -124:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.991 6.163 0.089 1.00 0.00 N ATOM 40 CA TYR A 3 -7.337 5.132 -0.775 1.00 0.00 C ATOM 41 C TYR A 3 -7.332 3.756 -0.123 1.00 0.00 C ATOM 42 O TYR A 3 -7.511 3.611 1.070 1.00 0.00 O ATOM 43 CB TYR A 3 -5.883 5.587 -1.088 1.00 0.00 C ATOM 44 CG TYR A 3 -5.849 6.226 -2.495 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.626 7.327 -2.808 1.00 0.00 C ATOM 46 CD2 TYR A 3 -5.035 5.694 -3.478 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.592 7.881 -4.067 1.00 0.00 C ATOM 48 CE2 TYR A 3 -5.001 6.251 -4.740 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.779 7.348 -5.043 1.00 0.00 C ATOM 50 OH TYR A 3 -5.745 7.903 -6.307 1.00 0.00 O ATOM 0 HA TYR A 3 -7.911 5.042 -1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.543 6.304 -0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.204 4.735 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.268 7.758 -2.054 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.420 4.834 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.207 8.740 -4.292 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.360 5.824 -5.497 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.117 7.402 -6.868 1.00 0.00 H new ATOM 60 N GLN A 4 -7.117 2.798 -0.985 1.00 0.00 N ATOM 61 CA GLN A 4 -7.067 1.358 -0.600 1.00 0.00 C ATOM 62 C GLN A 4 -5.667 0.854 -1.001 1.00 0.00 C ATOM 63 O GLN A 4 -4.881 1.611 -1.537 1.00 0.00 O ATOM 64 CB GLN A 4 -8.209 0.658 -1.379 1.00 0.00 C ATOM 65 CG GLN A 4 -8.497 -0.764 -0.854 1.00 0.00 C ATOM 66 CD GLN A 4 -8.944 -0.691 0.610 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.985 -0.157 0.934 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.181 -1.215 1.525 1.00 0.00 N ATOM 0 H GLN A 4 -6.968 2.963 -1.980 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.211 1.164 0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.115 1.259 -1.307 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.945 0.605 -2.435 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.272 -1.236 -1.458 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.604 -1.383 -0.942 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.305 -1.666 1.262 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.459 -1.175 2.505 1.00 0.00 H new ATOM 77 N CYS A 5 -5.383 -0.398 -0.741 1.00 0.00 N ATOM 78 CA CYS A 5 -4.045 -0.964 -1.103 1.00 0.00 C ATOM 79 C CYS A 5 -4.196 -1.881 -2.324 1.00 0.00 C ATOM 80 O CYS A 5 -5.304 -2.200 -2.713 1.00 0.00 O ATOM 81 CB CYS A 5 -3.513 -1.740 0.105 1.00 0.00 C ATOM 82 SG CYS A 5 -1.912 -2.556 -0.100 1.00 0.00 S ATOM 0 H CYS A 5 -6.021 -1.055 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.342 -0.172 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.440 -1.052 0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.249 -2.497 0.375 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.260 -2.522 1.024 1.00 0.00 H new ATOM 87 N GLN A 6 -3.079 -2.273 -2.890 1.00 0.00 N ATOM 88 CA GLN A 6 -3.102 -3.167 -4.095 1.00 0.00 C ATOM 89 C GLN A 6 -2.436 -4.513 -3.758 1.00 0.00 C ATOM 90 O GLN A 6 -1.924 -5.205 -4.618 1.00 0.00 O ATOM 91 CB GLN A 6 -2.347 -2.426 -5.228 1.00 0.00 C ATOM 92 CG GLN A 6 -2.759 -2.938 -6.630 1.00 0.00 C ATOM 93 CD GLN A 6 -4.156 -2.410 -7.002 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.162 -2.784 -6.431 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.255 -1.530 -7.960 1.00 0.00 N ATOM 0 H GLN A 6 -2.147 -2.011 -2.568 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.122 -3.384 -4.412 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.548 -1.357 -5.159 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.273 -2.558 -5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.030 -2.612 -7.372 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.760 -4.028 -6.641 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.418 -1.209 -8.446 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.170 -1.163 -8.223 1.00 0.00 H new ATOM 104 N TYR A 7 -2.470 -4.830 -2.489 1.00 0.00 N ATOM 105 CA TYR A 7 -1.878 -6.099 -1.972 1.00 0.00 C ATOM 106 C TYR A 7 -2.762 -6.692 -0.872 1.00 0.00 C ATOM 107 O TYR A 7 -3.123 -7.851 -0.951 1.00 0.00 O ATOM 108 CB TYR A 7 -0.478 -5.798 -1.435 1.00 0.00 C ATOM 109 CG TYR A 7 0.504 -5.586 -2.599 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.919 -6.664 -3.357 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.981 -4.328 -2.912 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.795 -6.489 -4.407 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.858 -4.155 -3.964 1.00 0.00 C ATOM 114 CZ TYR A 7 2.270 -5.233 -4.717 1.00 0.00 C ATOM 115 OH TYR A 7 3.145 -5.061 -5.769 1.00 0.00 O ATOM 0 H TYR A 7 -2.896 -4.244 -1.771 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.813 -6.832 -2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.505 -4.908 -0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.137 -6.621 -0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.554 -7.653 -3.125 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.666 -3.474 -2.330 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.111 -7.341 -4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.224 -3.167 -4.199 1.00 0.00 H new ATOM 0 HH TYR A 7 3.378 -4.113 -5.849 1.00 0.00 H new ATOM 125 N CYS A 8 -3.087 -5.894 0.121 1.00 0.00 N ATOM 126 CA CYS A 8 -3.936 -6.361 1.237 1.00 0.00 C ATOM 127 C CYS A 8 -5.203 -5.496 1.192 1.00 0.00 C ATOM 128 O CYS A 8 -5.864 -5.406 0.174 1.00 0.00 O ATOM 129 CB CYS A 8 -3.105 -6.184 2.548 1.00 0.00 C ATOM 130 SG CYS A 8 -2.581 -4.524 3.066 1.00 0.00 S ATOM 0 H CYS A 8 -2.787 -4.922 0.195 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.232 -7.408 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.689 -6.610 3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.206 -6.793 2.448 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.335 -3.799 2.015 1.00 0.00 H new ATOM 135 N GLU A 9 -5.490 -4.891 2.306 1.00 0.00 N ATOM 136 CA GLU A 9 -6.685 -4.006 2.464 1.00 0.00 C ATOM 137 C GLU A 9 -6.291 -2.730 3.212 1.00 0.00 C ATOM 138 O GLU A 9 -7.116 -2.095 3.841 1.00 0.00 O ATOM 139 CB GLU A 9 -7.793 -4.794 3.241 1.00 0.00 C ATOM 140 CG GLU A 9 -7.240 -5.500 4.512 1.00 0.00 C ATOM 141 CD GLU A 9 -6.584 -4.496 5.481 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.327 -3.683 6.008 1.00 0.00 O ATOM 143 OE2 GLU A 9 -5.376 -4.595 5.629 1.00 0.00 O ATOM 0 H GLU A 9 -4.924 -4.974 3.151 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.073 -3.716 1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.589 -4.107 3.528 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.237 -5.538 2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.051 -6.021 5.021 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.510 -6.255 4.221 1.00 0.00 H new ATOM 150 N LEU A 10 -5.035 -2.373 3.120 1.00 0.00 N ATOM 151 CA LEU A 10 -4.578 -1.143 3.825 1.00 0.00 C ATOM 152 C LEU A 10 -5.198 0.066 3.131 1.00 0.00 C ATOM 153 O LEU A 10 -5.693 -0.006 2.022 1.00 0.00 O ATOM 154 CB LEU A 10 -3.020 -1.142 3.787 1.00 0.00 C ATOM 155 CG LEU A 10 -2.335 0.186 4.267 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.262 1.313 3.203 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.638 0.632 5.717 1.00 0.00 C ATOM 0 H LEU A 10 -4.318 -2.873 2.595 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.892 -1.107 4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.658 -1.962 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.698 -1.348 2.766 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.292 -0.114 4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.772 2.187 3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.692 0.964 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.270 1.581 2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.108 1.561 5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.710 0.791 5.832 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.309 -0.141 6.412 1.00 0.00 H new ATOM 169 N ARG A 11 -5.126 1.143 3.851 1.00 0.00 N ATOM 170 CA ARG A 11 -5.671 2.447 3.389 1.00 0.00 C ATOM 171 C ARG A 11 -4.615 3.520 3.634 1.00 0.00 C ATOM 172 O ARG A 11 -3.856 3.434 4.582 1.00 0.00 O ATOM 173 CB ARG A 11 -6.991 2.747 4.162 1.00 0.00 C ATOM 174 CG ARG A 11 -6.896 2.608 5.716 1.00 0.00 C ATOM 175 CD ARG A 11 -6.858 1.131 6.218 1.00 0.00 C ATOM 176 NE ARG A 11 -7.898 0.324 5.509 1.00 0.00 N ATOM 177 CZ ARG A 11 -9.017 0.005 6.105 1.00 0.00 C ATOM 178 NH1 ARG A 11 -9.845 0.960 6.427 1.00 0.00 N ATOM 179 NH2 ARG A 11 -9.275 -1.249 6.360 1.00 0.00 N ATOM 0 H ARG A 11 -4.696 1.176 4.775 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.904 2.426 2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.312 3.761 3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.767 2.073 3.799 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.000 3.122 6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.749 3.113 6.169 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.871 0.703 6.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.032 1.099 7.294 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.733 0.019 4.550 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.613 1.930 6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.725 0.737 6.893 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.606 -1.972 6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.146 -1.506 6.825 1.00 0.00 H new ATOM 193 N SER A 12 -4.608 4.500 2.770 1.00 0.00 N ATOM 194 CA SER A 12 -3.619 5.621 2.874 1.00 0.00 C ATOM 195 C SER A 12 -4.220 7.028 2.891 1.00 0.00 C ATOM 196 O SER A 12 -3.651 7.904 3.511 1.00 0.00 O ATOM 197 CB SER A 12 -2.656 5.478 1.702 1.00 0.00 C ATOM 198 OG SER A 12 -2.031 4.227 1.948 1.00 0.00 O ATOM 0 H SER A 12 -5.254 4.575 1.984 1.00 0.00 H new ATOM 0 HA SER A 12 -3.127 5.530 3.842 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.180 5.485 0.746 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.931 6.292 1.674 1.00 0.00 H new ATOM 0 HG SER A 12 -1.228 4.364 2.493 1.00 0.00 H new ATOM 204 N ALA A 13 -5.321 7.162 2.190 1.00 0.00 N ATOM 205 CA ALA A 13 -6.119 8.432 2.027 1.00 0.00 C ATOM 206 C ALA A 13 -5.949 8.825 0.555 1.00 0.00 C ATOM 207 O ALA A 13 -6.907 9.046 -0.159 1.00 0.00 O ATOM 208 CB ALA A 13 -5.596 9.620 2.895 1.00 0.00 C ATOM 0 H ALA A 13 -5.732 6.378 1.683 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.147 8.247 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.220 10.498 2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.636 9.346 3.949 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.566 9.847 2.618 1.00 0.00 H new ATOM 214 N ASP A 14 -4.700 8.903 0.169 1.00 0.00 N ATOM 215 CA ASP A 14 -4.308 9.263 -1.228 1.00 0.00 C ATOM 216 C ASP A 14 -3.165 8.309 -1.640 1.00 0.00 C ATOM 217 O ASP A 14 -2.860 7.379 -0.916 1.00 0.00 O ATOM 218 CB ASP A 14 -3.844 10.736 -1.237 1.00 0.00 C ATOM 219 CG ASP A 14 -3.640 11.219 -2.688 1.00 0.00 C ATOM 220 OD1 ASP A 14 -4.634 11.251 -3.396 1.00 0.00 O ATOM 221 OD2 ASP A 14 -2.501 11.525 -3.009 1.00 0.00 O ATOM 0 H ASP A 14 -3.909 8.725 0.788 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.135 9.162 -1.931 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.584 11.362 -0.738 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.914 10.836 -0.678 1.00 0.00 H new ATOM 226 N SER A 15 -2.561 8.552 -2.778 1.00 0.00 N ATOM 227 CA SER A 15 -1.436 7.684 -3.250 1.00 0.00 C ATOM 228 C SER A 15 -0.152 8.470 -2.938 1.00 0.00 C ATOM 229 O SER A 15 0.717 8.675 -3.764 1.00 0.00 O ATOM 230 CB SER A 15 -1.595 7.437 -4.768 1.00 0.00 C ATOM 231 OG SER A 15 -0.469 6.650 -5.142 1.00 0.00 O ATOM 0 H SER A 15 -2.801 9.320 -3.405 1.00 0.00 H new ATOM 0 HA SER A 15 -1.416 6.708 -2.764 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.528 6.917 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.618 8.377 -5.319 1.00 0.00 H new ATOM 0 HG SER A 15 0.355 7.122 -4.900 1.00 0.00 H new ATOM 237 N SER A 16 -0.116 8.880 -1.699 1.00 0.00 N ATOM 238 CA SER A 16 1.016 9.664 -1.129 1.00 0.00 C ATOM 239 C SER A 16 1.540 8.874 0.079 1.00 0.00 C ATOM 240 O SER A 16 2.728 8.833 0.337 1.00 0.00 O ATOM 241 CB SER A 16 0.492 11.045 -0.708 1.00 0.00 C ATOM 242 OG SER A 16 1.663 11.749 -0.315 1.00 0.00 O ATOM 0 H SER A 16 -0.862 8.693 -1.029 1.00 0.00 H new ATOM 0 HA SER A 16 1.821 9.814 -1.848 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.019 11.546 -1.530 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.222 10.969 0.112 1.00 0.00 H new ATOM 0 HG SER A 16 1.420 12.654 -0.028 1.00 0.00 H new ATOM 248 N ASN A 17 0.624 8.265 0.792 1.00 0.00 N ATOM 249 CA ASN A 17 1.006 7.458 1.994 1.00 0.00 C ATOM 250 C ASN A 17 0.868 5.964 1.655 1.00 0.00 C ATOM 251 O ASN A 17 1.171 5.109 2.465 1.00 0.00 O ATOM 252 CB ASN A 17 0.076 7.821 3.170 1.00 0.00 C ATOM 253 CG ASN A 17 -0.004 9.345 3.328 1.00 0.00 C ATOM 254 OD1 ASN A 17 0.993 10.040 3.344 1.00 0.00 O ATOM 255 ND2 ASN A 17 -1.180 9.900 3.450 1.00 0.00 N ATOM 0 H ASN A 17 -0.376 8.292 0.593 1.00 0.00 H new ATOM 0 HA ASN A 17 2.036 7.672 2.278 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.920 7.413 2.996 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.448 7.371 4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.258 10.911 3.558 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.020 9.322 3.437 1.00 0.00 H new ATOM 262 N LEU A 18 0.423 5.689 0.450 1.00 0.00 N ATOM 263 CA LEU A 18 0.249 4.275 0.008 1.00 0.00 C ATOM 264 C LEU A 18 1.590 3.788 -0.524 1.00 0.00 C ATOM 265 O LEU A 18 2.046 2.746 -0.100 1.00 0.00 O ATOM 266 CB LEU A 18 -0.836 4.224 -1.097 1.00 0.00 C ATOM 267 CG LEU A 18 -1.048 2.763 -1.608 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.470 1.817 -0.455 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.155 2.772 -2.680 1.00 0.00 C ATOM 0 H LEU A 18 0.173 6.390 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.070 3.636 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.775 4.616 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.543 4.865 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.107 2.399 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.609 0.808 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.693 1.807 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.404 2.170 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.315 1.758 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.080 3.150 -2.245 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.855 3.414 -3.508 1.00 0.00 H new ATOM 281 N LYS A 19 2.178 4.536 -1.427 1.00 0.00 N ATOM 282 CA LYS A 19 3.507 4.143 -2.001 1.00 0.00 C ATOM 283 C LYS A 19 4.439 3.652 -0.869 1.00 0.00 C ATOM 284 O LYS A 19 5.058 2.612 -0.976 1.00 0.00 O ATOM 285 CB LYS A 19 4.095 5.380 -2.755 1.00 0.00 C ATOM 286 CG LYS A 19 4.247 6.635 -1.859 1.00 0.00 C ATOM 287 CD LYS A 19 4.692 7.820 -2.753 1.00 0.00 C ATOM 288 CE LYS A 19 4.935 9.082 -1.906 1.00 0.00 C ATOM 289 NZ LYS A 19 5.343 10.212 -2.784 1.00 0.00 N ATOM 0 H LYS A 19 1.793 5.407 -1.794 1.00 0.00 H new ATOM 0 HA LYS A 19 3.403 3.320 -2.708 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.070 5.116 -3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.449 5.622 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.303 6.866 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.982 6.455 -1.074 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.603 7.555 -3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.928 8.022 -3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.029 9.344 -1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.710 8.889 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.505 11.060 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.219 9.963 -3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.590 10.404 -3.476 1.00 0.00 H new ATOM 303 N THR A 20 4.495 4.421 0.193 1.00 0.00 N ATOM 304 CA THR A 20 5.354 4.057 1.365 1.00 0.00 C ATOM 305 C THR A 20 4.902 2.699 1.921 1.00 0.00 C ATOM 306 O THR A 20 5.697 1.778 1.959 1.00 0.00 O ATOM 307 CB THR A 20 5.230 5.167 2.445 1.00 0.00 C ATOM 308 OG1 THR A 20 3.838 5.343 2.666 1.00 0.00 O ATOM 309 CG2 THR A 20 5.700 6.531 1.915 1.00 0.00 C ATOM 0 H THR A 20 3.977 5.293 0.298 1.00 0.00 H new ATOM 0 HA THR A 20 6.398 3.977 1.062 1.00 0.00 H new ATOM 0 HB THR A 20 5.816 4.874 3.316 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.572 4.863 3.478 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.598 7.281 2.699 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.745 6.463 1.612 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.091 6.818 1.058 1.00 0.00 H new ATOM 317 N HIS A 21 3.655 2.605 2.339 1.00 0.00 N ATOM 318 CA HIS A 21 3.123 1.315 2.887 1.00 0.00 C ATOM 319 C HIS A 21 3.622 0.140 2.019 1.00 0.00 C ATOM 320 O HIS A 21 4.200 -0.795 2.527 1.00 0.00 O ATOM 321 CB HIS A 21 1.564 1.386 2.905 1.00 0.00 C ATOM 322 CG HIS A 21 0.979 -0.014 3.128 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.082 -0.729 4.202 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.247 -0.801 2.258 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.474 -1.863 4.030 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.056 -1.943 2.833 1.00 0.00 N ATOM 0 H HIS A 21 2.983 3.372 2.322 1.00 0.00 H new ATOM 0 HA HIS A 21 3.479 1.154 3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.231 2.059 3.696 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.199 1.796 1.963 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.567 -0.445 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.034 -0.519 1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.413 -2.641 4.777 1.00 0.00 H new ATOM 334 N ILE A 22 3.382 0.243 0.734 1.00 0.00 N ATOM 335 CA ILE A 22 3.813 -0.821 -0.230 1.00 0.00 C ATOM 336 C ILE A 22 5.319 -1.138 -0.085 1.00 0.00 C ATOM 337 O ILE A 22 5.675 -2.268 0.181 1.00 0.00 O ATOM 338 CB ILE A 22 3.482 -0.336 -1.681 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.933 -0.120 -1.790 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.936 -1.422 -2.693 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.520 0.380 -3.191 1.00 0.00 C ATOM 0 H ILE A 22 2.898 1.032 0.305 1.00 0.00 H new ATOM 0 HA ILE A 22 3.275 -1.744 -0.015 1.00 0.00 H new ATOM 0 HB ILE A 22 4.000 0.597 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.419 -1.057 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.613 0.601 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.709 -1.092 -3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.010 -1.584 -2.596 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.409 -2.354 -2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.439 0.517 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.013 1.330 -3.398 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.816 -0.353 -3.941 1.00 0.00 H new ATOM 353 N LYS A 23 6.160 -0.149 -0.270 1.00 0.00 N ATOM 354 CA LYS A 23 7.645 -0.355 -0.146 1.00 0.00 C ATOM 355 C LYS A 23 8.083 -1.157 1.093 1.00 0.00 C ATOM 356 O LYS A 23 8.986 -1.966 1.014 1.00 0.00 O ATOM 357 CB LYS A 23 8.369 1.004 -0.091 1.00 0.00 C ATOM 358 CG LYS A 23 8.275 1.734 -1.448 1.00 0.00 C ATOM 359 CD LYS A 23 9.169 2.997 -1.431 1.00 0.00 C ATOM 360 CE LYS A 23 8.658 4.032 -0.414 1.00 0.00 C ATOM 361 NZ LYS A 23 9.552 5.223 -0.418 1.00 0.00 N ATOM 0 H LYS A 23 5.881 0.804 -0.504 1.00 0.00 H new ATOM 0 HA LYS A 23 7.916 -0.935 -1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.929 1.623 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.416 0.853 0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.588 1.067 -2.252 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.241 2.013 -1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.193 2.717 -1.184 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.192 3.442 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.639 4.329 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.627 3.592 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.204 5.921 0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.517 4.934 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.560 5.648 -1.367 1.00 0.00 H new ATOM 375 N THR A 24 7.433 -0.904 2.200 1.00 0.00 N ATOM 376 CA THR A 24 7.787 -1.628 3.472 1.00 0.00 C ATOM 377 C THR A 24 7.037 -2.921 3.829 1.00 0.00 C ATOM 378 O THR A 24 7.642 -3.851 4.326 1.00 0.00 O ATOM 379 CB THR A 24 7.629 -0.615 4.639 1.00 0.00 C ATOM 380 OG1 THR A 24 8.463 0.486 4.301 1.00 0.00 O ATOM 381 CG2 THR A 24 8.246 -1.141 5.953 1.00 0.00 C ATOM 0 H THR A 24 6.673 -0.229 2.284 1.00 0.00 H new ATOM 0 HA THR A 24 8.802 -1.987 3.301 1.00 0.00 H new ATOM 0 HB THR A 24 6.569 -0.402 4.773 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.406 1.167 5.003 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.112 -0.399 6.740 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.752 -2.069 6.241 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.310 -1.326 5.807 1.00 0.00 H new ATOM 389 N LYS A 25 5.764 -2.952 3.570 1.00 0.00 N ATOM 390 CA LYS A 25 4.921 -4.152 3.882 1.00 0.00 C ATOM 391 C LYS A 25 4.652 -5.099 2.706 1.00 0.00 C ATOM 392 O LYS A 25 4.079 -6.150 2.921 1.00 0.00 O ATOM 393 CB LYS A 25 3.574 -3.647 4.451 1.00 0.00 C ATOM 394 CG LYS A 25 3.754 -2.996 5.847 1.00 0.00 C ATOM 395 CD LYS A 25 4.057 -4.087 6.905 1.00 0.00 C ATOM 396 CE LYS A 25 4.204 -3.447 8.297 1.00 0.00 C ATOM 397 NZ LYS A 25 4.474 -4.506 9.312 1.00 0.00 N ATOM 0 H LYS A 25 5.252 -2.179 3.144 1.00 0.00 H new ATOM 0 HA LYS A 25 5.489 -4.750 4.595 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.137 -2.922 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.874 -4.479 4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.567 -2.271 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.851 -2.451 6.123 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.255 -4.825 6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.972 -4.616 6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.017 -2.721 8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.295 -2.905 8.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.573 -4.070 10.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.685 -5.183 9.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.353 -5.005 9.068 1.00 0.00 H new ATOM 411 N HIS A 26 5.052 -4.731 1.512 1.00 0.00 N ATOM 412 CA HIS A 26 4.806 -5.629 0.336 1.00 0.00 C ATOM 413 C HIS A 26 6.018 -5.921 -0.537 1.00 0.00 C ATOM 414 O HIS A 26 6.235 -7.074 -0.849 1.00 0.00 O ATOM 415 CB HIS A 26 3.700 -5.005 -0.524 1.00 0.00 C ATOM 416 CG HIS A 26 2.396 -5.064 0.273 1.00 0.00 C ATOM 417 ND1 HIS A 26 1.913 -6.132 0.825 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.483 -4.077 0.578 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.800 -5.856 1.426 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.502 -4.590 1.292 1.00 0.00 N ATOM 0 H HIS A 26 5.533 -3.857 1.301 1.00 0.00 H new ATOM 0 HA HIS A 26 4.522 -6.596 0.752 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.948 -3.974 -0.775 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.597 -5.546 -1.465 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.560 -3.042 0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.199 -6.574 1.965 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.315 -4.104 1.661 1.00 0.00 H new ATOM 428 N SER A 27 6.737 -4.878 -0.892 1.00 0.00 N ATOM 429 CA SER A 27 7.972 -4.954 -1.757 1.00 0.00 C ATOM 430 C SER A 27 8.465 -6.388 -1.991 1.00 0.00 C ATOM 431 O SER A 27 8.454 -6.892 -3.096 1.00 0.00 O ATOM 432 CB SER A 27 9.078 -4.095 -1.086 1.00 0.00 C ATOM 433 OG SER A 27 9.142 -4.501 0.279 1.00 0.00 O ATOM 0 H SER A 27 6.507 -3.927 -0.603 1.00 0.00 H new ATOM 0 HA SER A 27 7.722 -4.570 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.038 -4.246 -1.580 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.843 -3.033 -1.163 1.00 0.00 H new ATOM 0 HG SER A 27 9.008 -3.722 0.859 1.00 0.00 H new