USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 hydrogens (7 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 20 DPR H : A 20 DPR N : A 19 ASP C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.688 K(o=-0.69,f=-7.3!) USER MOD Single : A 1 ASN N :NH3+ 149:sc= 0.271 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.0591 (180deg=-0.351) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc=-0.00504 (180deg=-0.151) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0321 (180deg=-0.247) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-2.1) USER MOD Single : A 23 TYR OH : rot -178:sc= 0.817 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.374 9.881 -1.214 1.00 0.00 N ATOM 2 CA ASN A 1 -8.037 8.680 -0.464 1.00 0.00 C ATOM 3 C ASN A 1 -6.541 8.650 -0.430 1.00 0.00 C ATOM 4 O ASN A 1 -5.914 9.227 -1.320 1.00 0.00 O ATOM 5 CB ASN A 1 -8.577 7.431 -1.200 1.00 0.00 C ATOM 6 CG ASN A 1 -8.668 6.183 -0.330 1.00 0.00 C ATOM 7 OD1 ASN A 1 -7.961 6.033 0.661 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.532 5.265 -0.706 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.267 9.732 -1.725 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.479 10.681 -0.558 1.00 0.00 H new ATOM 0 H3 ASN A 1 -7.616 10.089 -1.895 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.470 8.682 0.536 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.567 7.657 -1.596 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.933 7.219 -2.053 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -9.626 4.403 -0.169 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.108 5.415 -1.534 1.00 0.00 H new ATOM 17 N ASP A 2 -5.945 8.060 0.576 1.00 0.00 N ATOM 18 CA ASP A 2 -4.502 8.006 0.601 1.00 0.00 C ATOM 19 C ASP A 2 -4.044 6.913 -0.325 1.00 0.00 C ATOM 20 O ASP A 2 -4.734 5.890 -0.474 1.00 0.00 O ATOM 21 CB ASP A 2 -3.927 7.784 2.008 1.00 0.00 C ATOM 22 CG ASP A 2 -2.408 7.904 2.022 1.00 0.00 C ATOM 23 OD1 ASP A 2 -1.895 9.030 2.224 1.00 0.00 O ATOM 24 OD2 ASP A 2 -1.705 6.903 1.787 1.00 0.00 O ATOM 0 H ASP A 2 -6.417 7.622 1.367 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.129 8.976 0.272 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.356 8.513 2.695 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.217 6.797 2.368 1.00 0.00 H new ATOM 29 N LYS A 3 -2.896 7.125 -0.931 1.00 0.00 N ATOM 30 CA LYS A 3 -2.304 6.201 -1.884 1.00 0.00 C ATOM 31 C LYS A 3 -2.188 4.812 -1.276 1.00 0.00 C ATOM 32 O LYS A 3 -2.417 3.818 -1.951 1.00 0.00 O ATOM 33 CB LYS A 3 -0.910 6.696 -2.289 1.00 0.00 C ATOM 34 CG LYS A 3 -0.879 8.140 -2.768 1.00 0.00 C ATOM 35 CD LYS A 3 0.523 8.611 -3.129 1.00 0.00 C ATOM 36 CE LYS A 3 1.092 7.833 -4.299 1.00 0.00 C ATOM 37 NZ LYS A 3 2.376 8.383 -4.762 1.00 0.00 N ATOM 0 H LYS A 3 -2.333 7.961 -0.774 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.946 6.151 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.238 6.592 -1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.524 6.054 -3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.528 8.244 -3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.285 8.785 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.498 9.672 -3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.178 8.500 -2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.229 6.791 -4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.377 7.843 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.727 7.819 -5.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.242 9.369 -5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.068 8.350 -3.986 1.00 0.00 H new ATOM 51 N CYS A 4 -1.898 4.763 0.021 1.00 0.00 N ATOM 52 CA CYS A 4 -1.713 3.513 0.733 1.00 0.00 C ATOM 53 C CYS A 4 -2.956 2.653 0.674 1.00 0.00 C ATOM 54 O CYS A 4 -2.896 1.477 0.309 1.00 0.00 O ATOM 55 CB CYS A 4 -1.368 3.764 2.199 1.00 0.00 C ATOM 56 SG CYS A 4 -1.098 2.237 3.137 1.00 0.00 S ATOM 0 H CYS A 4 -1.786 5.592 0.604 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.890 2.992 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.471 4.381 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.174 4.331 2.664 1.00 0.00 H new ATOM 61 N LYS A 5 -4.089 3.257 0.956 1.00 0.00 N ATOM 62 CA LYS A 5 -5.325 2.520 1.067 1.00 0.00 C ATOM 63 C LYS A 5 -5.802 2.057 -0.290 1.00 0.00 C ATOM 64 O LYS A 5 -6.493 1.051 -0.405 1.00 0.00 O ATOM 65 CB LYS A 5 -6.379 3.348 1.788 1.00 0.00 C ATOM 66 CG LYS A 5 -5.897 3.845 3.145 1.00 0.00 C ATOM 67 CD LYS A 5 -6.981 4.560 3.935 1.00 0.00 C ATOM 68 CE LYS A 5 -8.093 3.612 4.360 1.00 0.00 C ATOM 69 NZ LYS A 5 -7.594 2.506 5.213 1.00 0.00 N ATOM 0 H LYS A 5 -4.178 4.261 1.113 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.144 1.627 1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.654 4.201 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.279 2.748 1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.530 2.999 3.726 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.055 4.522 3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.541 5.023 4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.401 5.364 3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.856 4.170 4.902 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.572 3.196 3.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.395 2.051 5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.103 1.806 4.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.933 2.885 5.921 1.00 0.00 H new ATOM 83 N GLU A 6 -5.398 2.769 -1.316 1.00 0.00 N ATOM 84 CA GLU A 6 -5.726 2.384 -2.660 1.00 0.00 C ATOM 85 C GLU A 6 -4.798 1.257 -3.120 1.00 0.00 C ATOM 86 O GLU A 6 -5.230 0.315 -3.812 1.00 0.00 O ATOM 87 CB GLU A 6 -5.656 3.572 -3.612 1.00 0.00 C ATOM 88 CG GLU A 6 -6.566 4.723 -3.215 1.00 0.00 C ATOM 89 CD GLU A 6 -6.757 5.707 -4.331 1.00 0.00 C ATOM 90 OE1 GLU A 6 -5.983 6.673 -4.447 1.00 0.00 O ATOM 91 OE2 GLU A 6 -7.689 5.515 -5.146 1.00 0.00 O ATOM 0 H GLU A 6 -4.840 3.620 -1.241 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.754 2.021 -2.673 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.628 3.931 -3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.921 3.239 -4.615 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.536 4.329 -2.911 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.145 5.235 -2.350 1.00 0.00 H new ATOM 98 N LEU A 7 -3.540 1.332 -2.709 1.00 0.00 N ATOM 99 CA LEU A 7 -2.549 0.310 -3.024 1.00 0.00 C ATOM 100 C LEU A 7 -2.881 -1.004 -2.338 1.00 0.00 C ATOM 101 O LEU A 7 -2.661 -2.064 -2.906 1.00 0.00 O ATOM 102 CB LEU A 7 -1.130 0.760 -2.653 1.00 0.00 C ATOM 103 CG LEU A 7 -0.554 1.941 -3.442 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.832 2.298 -2.936 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.510 1.627 -4.925 1.00 0.00 C ATOM 0 H LEU A 7 -3.177 2.102 -2.148 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.581 0.157 -4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.122 1.021 -1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.460 -0.091 -2.776 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.209 2.799 -3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.223 3.139 -3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.775 2.572 -1.883 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.494 1.440 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.098 2.479 -5.465 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.118 0.752 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.519 1.423 -5.284 1.00 0.00 H new ATOM 117 N LYS A 8 -3.429 -0.928 -1.124 1.00 0.00 N ATOM 118 CA LYS A 8 -3.853 -2.116 -0.387 1.00 0.00 C ATOM 119 C LYS A 8 -4.949 -2.872 -1.140 1.00 0.00 C ATOM 120 O LYS A 8 -5.041 -4.097 -1.062 1.00 0.00 O ATOM 121 CB LYS A 8 -4.348 -1.754 1.022 1.00 0.00 C ATOM 122 CG LYS A 8 -3.283 -1.227 1.987 1.00 0.00 C ATOM 123 CD LYS A 8 -2.147 -2.225 2.171 1.00 0.00 C ATOM 124 CE LYS A 8 -1.167 -1.784 3.254 1.00 0.00 C ATOM 125 NZ LYS A 8 -1.778 -1.808 4.602 1.00 0.00 N ATOM 0 H LYS A 8 -3.590 -0.050 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.980 -2.763 -0.294 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.131 -1.002 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.806 -2.639 1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.883 -0.286 1.609 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.741 -1.014 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.560 -3.200 2.431 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.614 -2.346 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.295 -2.437 3.240 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.814 -0.776 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.033 -1.718 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.446 -1.016 4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.284 -2.706 4.738 1.00 0.00 H new ATOM 139 N LYS A 9 -5.782 -2.132 -1.855 1.00 0.00 N ATOM 140 CA LYS A 9 -6.820 -2.700 -2.642 1.00 0.00 C ATOM 141 C LYS A 9 -6.231 -3.302 -3.907 1.00 0.00 C ATOM 142 O LYS A 9 -6.601 -4.404 -4.310 1.00 0.00 O ATOM 143 CB LYS A 9 -7.813 -1.614 -2.991 1.00 0.00 C ATOM 144 CG LYS A 9 -8.489 -0.994 -1.789 1.00 0.00 C ATOM 145 CD LYS A 9 -9.453 0.106 -2.192 1.00 0.00 C ATOM 146 CE LYS A 9 -10.121 0.724 -0.972 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.915 -0.269 -0.213 1.00 0.00 N ATOM 0 H LYS A 9 -5.741 -1.114 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.325 -3.489 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.300 -0.832 -3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.575 -2.030 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.027 -1.764 -1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.734 -0.588 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.918 0.877 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.213 -0.299 -2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.360 1.154 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.769 1.541 -1.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.549 0.225 0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.480 -0.840 -0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.275 -0.891 0.321 1.00 0.00 H new ATOM 161 N ARG A 10 -5.302 -2.567 -4.515 1.00 0.00 N ATOM 162 CA ARG A 10 -4.627 -3.008 -5.732 1.00 0.00 C ATOM 163 C ARG A 10 -3.820 -4.277 -5.507 1.00 0.00 C ATOM 164 O ARG A 10 -3.827 -5.180 -6.341 1.00 0.00 O ATOM 165 CB ARG A 10 -3.698 -1.927 -6.287 1.00 0.00 C ATOM 166 CG ARG A 10 -4.384 -0.706 -6.862 1.00 0.00 C ATOM 167 CD ARG A 10 -3.359 0.249 -7.452 1.00 0.00 C ATOM 168 NE ARG A 10 -3.974 1.433 -8.054 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.299 2.448 -8.620 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.970 2.406 -8.703 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.962 3.495 -9.120 1.00 0.00 N ATOM 0 H ARG A 10 -4.998 -1.653 -4.179 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.417 -3.212 -6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.029 -1.604 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.076 -2.372 -7.064 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.094 -1.009 -7.632 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.955 -0.201 -6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.667 0.561 -6.670 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.772 -0.275 -8.207 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.992 1.492 -8.043 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.461 1.602 -8.336 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.461 3.178 -9.133 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.980 3.524 -9.072 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.450 4.265 -9.550 1.00 0.00 H new ATOM 185 N TYR A 11 -3.113 -4.336 -4.405 1.00 0.00 N ATOM 186 CA TYR A 11 -2.273 -5.477 -4.104 1.00 0.00 C ATOM 187 C TYR A 11 -2.694 -6.113 -2.781 1.00 0.00 C ATOM 188 O TYR A 11 -2.193 -5.726 -1.725 1.00 0.00 O ATOM 189 CB TYR A 11 -0.797 -5.062 -3.985 1.00 0.00 C ATOM 190 CG TYR A 11 -0.218 -4.298 -5.158 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.437 -4.951 -6.191 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.302 -2.913 -5.209 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.990 -4.245 -7.239 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.239 -2.202 -6.252 1.00 0.00 C ATOM 195 CZ TYR A 11 0.886 -2.867 -7.263 1.00 0.00 C ATOM 196 OH TYR A 11 1.434 -2.153 -8.301 1.00 0.00 O ATOM 0 H TYR A 11 -3.101 -3.604 -3.695 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.389 -6.189 -4.921 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.685 -4.451 -3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.200 -5.961 -3.834 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.515 -6.028 -6.175 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.803 -2.384 -4.412 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.501 -4.766 -8.036 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.156 -1.125 -6.276 1.00 0.00 H new ATOM 0 HH TYR A 11 1.270 -1.197 -8.163 1.00 0.00 H new ATOM 206 N PRO A 12 -3.649 -7.046 -2.790 1.00 0.00 N ATOM 207 CA PRO A 12 -4.076 -7.725 -1.568 1.00 0.00 C ATOM 208 C PRO A 12 -3.125 -8.862 -1.156 1.00 0.00 C ATOM 209 O PRO A 12 -3.134 -9.315 -0.009 1.00 0.00 O ATOM 210 CB PRO A 12 -5.440 -8.288 -1.948 1.00 0.00 C ATOM 211 CG PRO A 12 -5.358 -8.532 -3.414 1.00 0.00 C ATOM 212 CD PRO A 12 -4.442 -7.471 -3.967 1.00 0.00 C ATOM 0 HA PRO A 12 -4.092 -7.051 -0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.652 -9.209 -1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.238 -7.586 -1.708 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.969 -9.529 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.344 -8.473 -3.874 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.805 -7.865 -4.759 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.003 -6.640 -4.394 1.00 0.00 H new ATOM 220 N ASN A 13 -2.302 -9.305 -2.083 1.00 0.00 N ATOM 221 CA ASN A 13 -1.395 -10.424 -1.831 1.00 0.00 C ATOM 222 C ASN A 13 0.037 -9.950 -1.711 1.00 0.00 C ATOM 223 O ASN A 13 0.966 -10.755 -1.562 1.00 0.00 O ATOM 224 CB ASN A 13 -1.511 -11.515 -2.918 1.00 0.00 C ATOM 225 CG ASN A 13 -2.834 -12.284 -2.898 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.877 -11.776 -2.480 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.808 -13.506 -3.362 1.00 0.00 N ATOM 0 H ASN A 13 -2.236 -8.912 -3.022 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.694 -10.867 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.388 -11.051 -3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.691 -12.222 -2.796 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.663 -14.062 -3.384 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.933 -13.904 -3.702 1.00 0.00 H new ATOM 234 N CYS A 14 0.226 -8.665 -1.759 1.00 0.00 N ATOM 235 CA CYS A 14 1.544 -8.096 -1.607 1.00 0.00 C ATOM 236 C CYS A 14 1.543 -7.180 -0.405 1.00 0.00 C ATOM 237 O CYS A 14 0.485 -6.703 0.022 1.00 0.00 O ATOM 238 CB CYS A 14 1.967 -7.312 -2.851 1.00 0.00 C ATOM 239 SG CYS A 14 1.919 -8.247 -4.422 1.00 0.00 S ATOM 0 H CYS A 14 -0.518 -7.982 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 14 2.258 -8.908 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.320 -6.440 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.981 -6.942 -2.699 1.00 0.00 H new ATOM 244 N GLU A 15 2.696 -6.937 0.135 1.00 0.00 N ATOM 245 CA GLU A 15 2.826 -6.086 1.279 1.00 0.00 C ATOM 246 C GLU A 15 3.111 -4.679 0.872 1.00 0.00 C ATOM 247 O GLU A 15 4.159 -4.387 0.297 1.00 0.00 O ATOM 248 CB GLU A 15 3.891 -6.599 2.233 1.00 0.00 C ATOM 249 CG GLU A 15 3.452 -7.821 2.998 1.00 0.00 C ATOM 250 CD GLU A 15 2.269 -7.521 3.875 1.00 0.00 C ATOM 251 OE1 GLU A 15 1.116 -7.625 3.412 1.00 0.00 O ATOM 252 OE2 GLU A 15 2.462 -7.178 5.054 1.00 0.00 O ATOM 0 H GLU A 15 3.577 -7.323 -0.205 1.00 0.00 H new ATOM 0 HA GLU A 15 1.873 -6.099 1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.794 -6.834 1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.152 -5.809 2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.197 -8.618 2.299 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.277 -8.186 3.609 1.00 0.00 H new ATOM 259 N VAL A 16 2.184 -3.816 1.130 1.00 0.00 N ATOM 260 CA VAL A 16 2.361 -2.438 0.823 1.00 0.00 C ATOM 261 C VAL A 16 2.820 -1.734 2.076 1.00 0.00 C ATOM 262 O VAL A 16 2.040 -1.522 3.012 1.00 0.00 O ATOM 263 CB VAL A 16 1.068 -1.773 0.287 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.345 -0.341 -0.149 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.466 -2.578 -0.860 1.00 0.00 C ATOM 0 H VAL A 16 1.287 -4.046 1.558 1.00 0.00 H new ATOM 0 HA VAL A 16 3.103 -2.356 0.029 1.00 0.00 H new ATOM 0 HB VAL A 16 0.340 -1.754 1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.426 0.110 -0.522 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.712 0.234 0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.096 -0.340 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.440 -2.086 -1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.186 -2.643 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.221 -3.581 -0.511 1.00 0.00 H new ATOM 275 N ARG A 17 4.083 -1.443 2.130 1.00 0.00 N ATOM 276 CA ARG A 17 4.635 -0.757 3.244 1.00 0.00 C ATOM 277 C ARG A 17 4.464 0.707 3.085 1.00 0.00 C ATOM 278 O ARG A 17 5.172 1.356 2.301 1.00 0.00 O ATOM 279 CB ARG A 17 6.098 -1.103 3.491 1.00 0.00 C ATOM 280 CG ARG A 17 6.324 -2.495 4.043 1.00 0.00 C ATOM 281 CD ARG A 17 5.512 -2.724 5.316 1.00 0.00 C ATOM 282 NE ARG A 17 5.698 -1.651 6.330 1.00 0.00 N ATOM 283 CZ ARG A 17 5.219 -1.698 7.579 1.00 0.00 C ATOM 284 NH1 ARG A 17 4.575 -2.789 8.005 1.00 0.00 N ATOM 285 NH2 ARG A 17 5.377 -0.653 8.399 1.00 0.00 N ATOM 0 H ARG A 17 4.756 -1.677 1.400 1.00 0.00 H new ATOM 0 HA ARG A 17 4.085 -1.091 4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.646 -1.003 2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.519 -0.376 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.046 -3.236 3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.384 -2.637 4.254 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.455 -2.792 5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.796 -3.681 5.753 1.00 0.00 H new ATOM 0 HE ARG A 17 6.227 -0.823 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.449 -3.584 7.379 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.209 -2.826 8.956 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.863 0.182 8.073 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.011 -0.691 9.350 1.00 0.00 H new ATOM 299 N CYS A 18 3.492 1.206 3.765 1.00 0.00 N ATOM 300 CA CYS A 18 3.234 2.597 3.785 1.00 0.00 C ATOM 301 C CYS A 18 3.813 3.116 5.068 1.00 0.00 C ATOM 302 O CYS A 18 3.305 2.815 6.158 1.00 0.00 O ATOM 303 CB CYS A 18 1.740 2.838 3.798 1.00 0.00 C ATOM 304 SG CYS A 18 0.803 1.783 2.661 1.00 0.00 S ATOM 0 H CYS A 18 2.848 0.651 4.328 1.00 0.00 H new ATOM 0 HA CYS A 18 3.664 3.088 2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.368 2.681 4.810 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.550 3.881 3.546 1.00 0.00 H new ATOM 309 N ASP A 19 4.865 3.837 4.968 1.00 0.00 N ATOM 310 CA ASP A 19 5.506 4.393 6.124 1.00 0.00 C ATOM 311 C ASP A 19 5.798 5.838 5.850 1.00 0.00 C ATOM 312 O ASP A 19 6.765 6.159 5.153 1.00 0.00 O ATOM 313 CB ASP A 19 6.796 3.629 6.507 1.00 0.00 C ATOM 314 CG ASP A 19 6.553 2.220 7.042 1.00 0.00 C ATOM 315 OD1 ASP A 19 6.136 2.066 8.201 1.00 0.00 O ATOM 316 OD2 ASP A 19 6.827 1.236 6.336 1.00 0.00 O ATOM 0 H ASP A 19 5.317 4.066 4.083 1.00 0.00 H new ATOM 0 HA ASP A 19 4.836 4.298 6.978 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.442 3.567 5.631 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.335 4.204 7.260 1.00 0.00 H new HETATM 321 N DPR A 20 4.955 6.744 6.347 1.00 0.00 N HETATM 322 CA DPR A 20 5.069 8.176 6.055 1.00 0.00 C HETATM 323 CB DPR A 20 3.942 8.790 6.885 1.00 0.00 C HETATM 324 CG DPR A 20 3.744 7.795 7.952 1.00 0.00 C HETATM 325 CD DPR A 20 3.837 6.486 7.267 1.00 0.00 C HETATM 326 C DPR A 20 4.831 8.423 4.576 1.00 0.00 C HETATM 327 O DPR A 20 3.814 7.996 4.023 1.00 0.00 O HETATM 0 HG3 DPR A 20 4.503 7.890 8.728 1.00 0.00 H new HETATM 0 HG2 DPR A 20 2.775 7.921 8.436 1.00 0.00 H new HETATM 0 HD3 DPR A 20 2.918 6.227 6.741 1.00 0.00 H new HETATM 0 HD2 DPR A 20 4.049 5.670 7.958 1.00 0.00 H new HETATM 0 HB3 DPR A 20 4.220 9.764 7.287 1.00 0.00 H new HETATM 0 HB2 DPR A 20 3.037 8.935 6.294 1.00 0.00 H new HETATM 0 HA DPR A 20 6.049 8.592 6.289 1.00 0.00 H new ATOM 335 N PRO A 21 5.766 9.072 3.904 1.00 0.00 N ATOM 336 CA PRO A 21 5.672 9.294 2.485 1.00 0.00 C ATOM 337 C PRO A 21 6.286 8.134 1.701 1.00 0.00 C ATOM 338 O PRO A 21 6.416 8.198 0.471 1.00 0.00 O ATOM 339 CB PRO A 21 6.497 10.559 2.294 1.00 0.00 C ATOM 340 CG PRO A 21 7.565 10.464 3.331 1.00 0.00 C ATOM 341 CD PRO A 21 6.982 9.684 4.478 1.00 0.00 C ATOM 0 HA PRO A 21 4.644 9.378 2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.920 10.610 1.291 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.890 11.454 2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.449 9.965 2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.878 11.456 3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.677 8.928 4.842 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.744 10.331 5.322 1.00 0.00 H new ATOM 349 N ARG A 22 6.682 7.081 2.409 1.00 0.00 N ATOM 350 CA ARG A 22 7.286 5.937 1.756 1.00 0.00 C ATOM 351 C ARG A 22 6.228 4.915 1.451 1.00 0.00 C ATOM 352 O ARG A 22 5.532 4.446 2.352 1.00 0.00 O ATOM 353 CB ARG A 22 8.375 5.271 2.610 1.00 0.00 C ATOM 354 CG ARG A 22 9.110 4.163 1.857 1.00 0.00 C ATOM 355 CD ARG A 22 10.014 3.332 2.751 1.00 0.00 C ATOM 356 NE ARG A 22 9.255 2.488 3.700 1.00 0.00 N ATOM 357 CZ ARG A 22 9.481 1.166 3.893 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.279 0.495 3.080 1.00 0.00 N ATOM 359 NH2 ARG A 22 8.835 0.504 4.838 1.00 0.00 N ATOM 0 H ARG A 22 6.595 7.001 3.422 1.00 0.00 H new ATOM 0 HA ARG A 22 7.754 6.306 0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.093 6.026 2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.923 4.856 3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.379 3.509 1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.706 4.608 1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.647 2.697 2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.676 3.995 3.309 1.00 0.00 H new ATOM 0 HE ARG A 22 8.514 2.930 4.244 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.730 0.972 2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.443 -0.500 3.233 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.160 0.988 5.429 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.012 -0.491 4.976 1.00 0.00 H new ATOM 373 N TYR A 23 6.102 4.594 0.205 1.00 0.00 N ATOM 374 CA TYR A 23 5.186 3.587 -0.252 1.00 0.00 C ATOM 375 C TYR A 23 5.978 2.548 -1.005 1.00 0.00 C ATOM 376 O TYR A 23 6.521 2.846 -2.072 1.00 0.00 O ATOM 377 CB TYR A 23 4.145 4.185 -1.207 1.00 0.00 C ATOM 378 CG TYR A 23 3.230 5.233 -0.616 1.00 0.00 C ATOM 379 CD1 TYR A 23 3.588 6.577 -0.589 1.00 0.00 C ATOM 380 CD2 TYR A 23 1.991 4.882 -0.122 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.731 7.529 -0.086 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.139 5.826 0.388 1.00 0.00 C ATOM 383 CZ TYR A 23 1.507 7.142 0.405 1.00 0.00 C ATOM 384 OH TYR A 23 0.633 8.083 0.870 1.00 0.00 O ATOM 0 H TYR A 23 6.641 5.030 -0.543 1.00 0.00 H new ATOM 0 HA TYR A 23 4.669 3.158 0.606 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.669 4.625 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.531 3.374 -1.598 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.553 6.878 -0.969 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.687 3.846 -0.137 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.017 8.570 -0.077 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.176 5.530 0.777 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.173 7.641 1.210 1.00 0.00 H new ATOM 394 N GLU A 24 6.116 1.379 -0.448 1.00 0.00 N ATOM 395 CA GLU A 24 6.811 0.304 -1.131 1.00 0.00 C ATOM 396 C GLU A 24 5.994 -0.961 -1.121 1.00 0.00 C ATOM 397 O GLU A 24 5.637 -1.465 -0.064 1.00 0.00 O ATOM 398 CB GLU A 24 8.198 0.021 -0.546 1.00 0.00 C ATOM 399 CG GLU A 24 9.201 1.145 -0.707 1.00 0.00 C ATOM 400 CD GLU A 24 10.604 0.659 -0.496 1.00 0.00 C ATOM 401 OE1 GLU A 24 11.148 0.004 -1.425 1.00 0.00 O ATOM 402 OE2 GLU A 24 11.201 0.899 0.578 1.00 0.00 O ATOM 0 H GLU A 24 5.760 1.137 0.477 1.00 0.00 H new ATOM 0 HA GLU A 24 6.950 0.643 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.090 -0.200 0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.600 -0.875 -1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.110 1.577 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.978 1.939 0.006 1.00 0.00 H new ATOM 409 N VAL A 25 5.698 -1.472 -2.280 1.00 0.00 N ATOM 410 CA VAL A 25 4.949 -2.690 -2.384 1.00 0.00 C ATOM 411 C VAL A 25 5.887 -3.871 -2.658 1.00 0.00 C ATOM 412 O VAL A 25 6.650 -3.876 -3.635 1.00 0.00 O ATOM 413 CB VAL A 25 3.792 -2.600 -3.439 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.298 -2.209 -4.823 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.015 -3.904 -3.500 1.00 0.00 C ATOM 0 H VAL A 25 5.966 -1.060 -3.174 1.00 0.00 H new ATOM 0 HA VAL A 25 4.460 -2.858 -1.424 1.00 0.00 H new ATOM 0 HB VAL A 25 3.121 -1.807 -3.108 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.459 -2.160 -5.517 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.783 -1.234 -4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.015 -2.953 -5.172 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.218 -3.818 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.686 -4.715 -3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.583 -4.116 -2.522 1.00 0.00 H new ATOM 425 N HIS A 26 5.885 -4.815 -1.766 1.00 0.00 N ATOM 426 CA HIS A 26 6.698 -5.994 -1.897 1.00 0.00 C ATOM 427 C HIS A 26 5.811 -7.194 -2.162 1.00 0.00 C ATOM 428 O HIS A 26 4.926 -7.513 -1.364 1.00 0.00 O ATOM 429 CB HIS A 26 7.547 -6.223 -0.624 1.00 0.00 C ATOM 430 CG HIS A 26 8.410 -7.467 -0.664 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.077 -8.651 -0.043 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.599 -7.690 -1.273 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.038 -9.539 -0.283 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.999 -9.007 -1.031 1.00 0.00 N ATOM 0 H HIS A 26 5.316 -4.792 -0.920 1.00 0.00 H new ATOM 0 HA HIS A 26 7.381 -5.858 -2.736 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.188 -5.355 -0.469 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.881 -6.285 0.236 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.150 -6.965 -1.853 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.037 -10.556 0.081 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.850 -9.464 -1.359 1.00 0.00 H new ATOM 442 N CYS A 27 6.012 -7.810 -3.278 1.00 0.00 N ATOM 443 CA CYS A 27 5.314 -9.008 -3.611 1.00 0.00 C ATOM 444 C CYS A 27 6.254 -10.160 -3.383 1.00 0.00 C ATOM 445 O CYS A 27 6.142 -10.820 -2.337 1.00 0.00 O ATOM 446 CB CYS A 27 4.814 -8.978 -5.058 1.00 0.00 C ATOM 447 SG CYS A 27 3.602 -7.647 -5.401 1.00 0.00 S ATOM 448 OXT CYS A 27 7.185 -10.350 -4.204 1.00 0.00 O ATOM 0 H CYS A 27 6.670 -7.495 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 27 4.430 -9.113 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.668 -8.858 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.358 -9.940 -5.294 1.00 0.00 H new TER 453 CYS A 27