USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 23 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-6.5!) USER MOD Set 1.2: A 27 TYR OH : rot 130:sc= 0 USER MOD Set 2.1: A 13 ASN :FLIP amide:sc= 0.111 F(o=-1.1,f=0.2) USER MOD Set 2.2: A 15 LYS NZ :NH3+ -166:sc= 0.0848 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -159:sc= 0 (180deg=-0.173) USER MOD Single : A 4 TYR OH : rot 178:sc= -3! USER MOD Single : A 9 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.025) USER MOD Single : A 10 GLN : amide:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0.151 K(o=0.15,f=-1.1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.939 8.717 0.253 1.00 1.00 N ATOM 2 CA ASP A 1 -1.209 7.524 -0.250 1.00 1.00 C ATOM 3 C ASP A 1 -1.922 6.907 -1.451 1.00 1.00 C ATOM 4 O ASP A 1 -2.690 5.956 -1.306 1.00 1.00 O ATOM 5 CB ASP A 1 -1.105 6.503 0.885 1.00 1.00 C ATOM 6 CG ASP A 1 0.222 5.771 0.885 1.00 1.00 C ATOM 7 OD1 ASP A 1 0.753 5.503 -0.214 1.00 1.00 O ATOM 8 OD2 ASP A 1 0.731 5.465 1.984 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.291 9.313 0.806 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.309 9.262 -0.552 1.00 1.00 H new ATOM 0 H3 ASP A 1 -2.729 8.412 0.857 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.214 7.824 -0.578 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.236 7.011 1.840 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.916 5.780 0.795 1.00 1.00 H new ATOM 15 N PRO A 2 -1.677 7.445 -2.659 1.00 1.00 N ATOM 16 CA PRO A 2 -2.301 6.943 -3.887 1.00 1.00 C ATOM 17 C PRO A 2 -2.106 5.441 -4.064 1.00 1.00 C ATOM 18 O PRO A 2 -3.064 4.703 -4.296 1.00 1.00 O ATOM 19 CB PRO A 2 -1.575 7.708 -4.996 1.00 1.00 C ATOM 20 CG PRO A 2 -1.092 8.956 -4.342 1.00 1.00 C ATOM 21 CD PRO A 2 -0.775 8.582 -2.921 1.00 1.00 C ATOM 0 HA PRO A 2 -3.381 7.093 -3.884 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -0.746 7.127 -5.401 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.244 7.930 -5.827 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -0.210 9.346 -4.849 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -1.852 9.736 -4.380 1.00 1.00 H new ATOM 0 HD2 PRO A 2 0.271 8.301 -2.803 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -0.962 9.409 -2.236 1.00 1.00 H new ATOM 29 N CYS A 3 -0.859 4.994 -3.952 1.00 1.00 N ATOM 30 CA CYS A 3 -0.535 3.580 -4.099 1.00 1.00 C ATOM 31 C CYS A 3 -1.327 2.729 -3.113 1.00 1.00 C ATOM 32 O CYS A 3 -1.942 1.728 -3.487 1.00 1.00 O ATOM 33 CB CYS A 3 0.953 3.363 -3.892 1.00 1.00 C ATOM 34 SG CYS A 3 1.561 1.749 -4.477 1.00 1.00 S ATOM 0 H CYS A 3 -0.055 5.592 -3.760 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.807 3.273 -5.109 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.499 4.153 -4.408 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.179 3.460 -2.830 1.00 1.00 H new ATOM 39 N TYR A 4 -1.309 3.136 -1.849 1.00 1.00 N ATOM 40 CA TYR A 4 -2.025 2.417 -0.805 1.00 1.00 C ATOM 41 C TYR A 4 -3.484 2.197 -1.191 1.00 1.00 C ATOM 42 O TYR A 4 -3.930 1.060 -1.340 1.00 1.00 O ATOM 43 CB TYR A 4 -1.938 3.170 0.510 1.00 1.00 C ATOM 44 CG TYR A 4 -2.188 2.308 1.731 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.695 1.017 1.612 1.00 1.00 C ATOM 46 CD2 TYR A 4 -1.913 2.787 3.005 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.920 0.233 2.726 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.136 2.008 4.124 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.639 0.733 3.978 1.00 1.00 C ATOM 50 OH TYR A 4 -2.866 -0.043 5.090 1.00 1.00 O ATOM 0 H TYR A 4 -0.805 3.961 -1.523 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.555 1.441 -0.685 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.950 3.622 0.593 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.662 3.985 0.499 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.916 0.622 0.631 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -1.518 3.785 3.123 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -3.314 -0.767 2.616 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -1.917 2.396 5.108 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.585 0.445 5.892 1.00 1.00 H new ATOM 60 N GLU A 5 -4.222 3.292 -1.359 1.00 1.00 N ATOM 61 CA GLU A 5 -5.630 3.212 -1.737 1.00 1.00 C ATOM 62 C GLU A 5 -5.807 2.346 -2.979 1.00 1.00 C ATOM 63 O GLU A 5 -6.744 1.551 -3.064 1.00 1.00 O ATOM 64 CB GLU A 5 -6.197 4.611 -1.988 1.00 1.00 C ATOM 65 CG GLU A 5 -5.434 5.397 -3.042 1.00 1.00 C ATOM 66 CD GLU A 5 -6.131 6.688 -3.425 1.00 1.00 C ATOM 67 OE1 GLU A 5 -7.201 6.618 -4.066 1.00 1.00 O ATOM 68 OE2 GLU A 5 -5.607 7.769 -3.085 1.00 1.00 O ATOM 0 H GLU A 5 -3.870 4.242 -1.240 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.177 2.753 -0.913 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -7.239 4.522 -2.297 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.189 5.171 -1.053 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -4.436 5.624 -2.668 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.308 4.779 -3.931 1.00 1.00 H new ATOM 75 N VAL A 6 -4.890 2.487 -3.936 1.00 1.00 N ATOM 76 CA VAL A 6 -4.943 1.699 -5.158 1.00 1.00 C ATOM 77 C VAL A 6 -4.975 0.215 -4.810 1.00 1.00 C ATOM 78 O VAL A 6 -5.752 -0.553 -5.378 1.00 1.00 O ATOM 79 CB VAL A 6 -3.738 2.001 -6.070 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.656 1.008 -7.221 1.00 1.00 C ATOM 81 CG2 VAL A 6 -3.816 3.426 -6.596 1.00 1.00 C ATOM 0 H VAL A 6 -4.106 3.138 -3.885 1.00 1.00 H new ATOM 0 HA VAL A 6 -5.850 1.967 -5.700 1.00 1.00 H new ATOM 0 HB VAL A 6 -2.830 1.898 -5.476 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -2.796 1.247 -7.847 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.547 -0.001 -6.824 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.566 1.067 -7.818 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -2.958 3.624 -7.238 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -4.735 3.553 -7.168 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -3.811 4.124 -5.759 1.00 1.00 H new ATOM 91 N CYS A 7 -4.141 -0.172 -3.851 1.00 1.00 N ATOM 92 CA CYS A 7 -4.091 -1.554 -3.398 1.00 1.00 C ATOM 93 C CYS A 7 -5.363 -1.887 -2.633 1.00 1.00 C ATOM 94 O CYS A 7 -6.047 -2.862 -2.934 1.00 1.00 O ATOM 95 CB CYS A 7 -2.865 -1.781 -2.514 1.00 1.00 C ATOM 96 SG CYS A 7 -2.163 -3.457 -2.626 1.00 1.00 S ATOM 0 H CYS A 7 -3.491 0.453 -3.374 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.014 -2.210 -4.265 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.096 -1.058 -2.787 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.137 -1.582 -1.477 1.00 1.00 H new ATOM 101 N LEU A 8 -5.692 -1.050 -1.656 1.00 1.00 N ATOM 102 CA LEU A 8 -6.893 -1.231 -0.866 1.00 1.00 C ATOM 103 C LEU A 8 -8.102 -1.421 -1.774 1.00 1.00 C ATOM 104 O LEU A 8 -9.090 -2.046 -1.390 1.00 1.00 O ATOM 105 CB LEU A 8 -7.087 -0.013 0.030 1.00 1.00 C ATOM 106 CG LEU A 8 -5.944 0.254 1.007 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.259 1.458 1.882 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.674 -0.975 1.862 1.00 1.00 C ATOM 0 H LEU A 8 -5.136 -0.236 -1.395 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.791 -2.123 -0.248 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.220 0.866 -0.600 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -8.009 -0.141 0.598 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.045 0.475 0.432 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.433 1.633 2.572 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.399 2.338 1.254 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.171 1.268 2.448 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.856 -0.766 2.552 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.570 -1.229 2.428 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.401 -1.812 1.220 1.00 1.00 H new ATOM 120 N GLN A 9 -8.005 -0.881 -2.986 1.00 1.00 N ATOM 121 CA GLN A 9 -9.075 -0.992 -3.963 1.00 1.00 C ATOM 122 C GLN A 9 -9.214 -2.434 -4.447 1.00 1.00 C ATOM 123 O GLN A 9 -8.960 -2.741 -5.611 1.00 1.00 O ATOM 124 CB GLN A 9 -8.818 -0.054 -5.146 1.00 1.00 C ATOM 125 CG GLN A 9 -9.689 1.192 -5.132 1.00 1.00 C ATOM 126 CD GLN A 9 -10.314 1.483 -6.482 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.164 2.577 -7.026 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.020 0.501 -7.031 1.00 1.00 N ATOM 0 H GLN A 9 -7.191 -0.361 -3.312 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.009 -0.699 -3.484 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.770 0.245 -5.141 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.990 -0.598 -6.075 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.478 1.071 -4.389 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.088 2.047 -4.822 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.118 -0.390 -6.545 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.464 0.638 -7.939 1.00 1.00 H new ATOM 137 N GLN A 10 -9.629 -3.306 -3.532 1.00 1.00 N ATOM 138 CA GLN A 10 -9.833 -4.720 -3.815 1.00 1.00 C ATOM 139 C GLN A 10 -8.515 -5.470 -3.967 1.00 1.00 C ATOM 140 O GLN A 10 -8.310 -6.199 -4.938 1.00 1.00 O ATOM 141 CB GLN A 10 -10.699 -4.889 -5.058 1.00 1.00 C ATOM 142 CG GLN A 10 -12.185 -4.900 -4.751 1.00 1.00 C ATOM 143 CD GLN A 10 -13.030 -5.256 -5.959 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.927 -6.095 -5.879 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.746 -4.617 -7.088 1.00 1.00 N ATOM 0 H GLN A 10 -9.834 -3.047 -2.567 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.351 -5.156 -2.961 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.484 -4.080 -5.756 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.430 -5.820 -5.557 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.381 -5.615 -3.952 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.483 -3.919 -4.381 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -11.994 -3.929 -7.109 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.280 -4.814 -7.934 1.00 1.00 H new ATOM 154 N HIS A 11 -7.632 -5.305 -2.987 1.00 1.00 N ATOM 155 CA HIS A 11 -6.341 -5.988 -2.998 1.00 1.00 C ATOM 156 C HIS A 11 -5.828 -6.191 -1.576 1.00 1.00 C ATOM 157 O HIS A 11 -6.480 -5.796 -0.610 1.00 1.00 O ATOM 158 CB HIS A 11 -5.318 -5.205 -3.824 1.00 1.00 C ATOM 159 CG HIS A 11 -4.451 -6.074 -4.680 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.197 -6.500 -4.294 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.662 -6.600 -5.910 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.674 -7.247 -5.250 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.543 -7.324 -6.241 1.00 1.00 N ATOM 0 H HIS A 11 -7.786 -4.706 -2.176 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.481 -6.965 -3.460 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.844 -4.493 -4.459 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.686 -4.626 -3.151 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -5.546 -6.474 -6.518 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.701 -7.715 -5.225 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.406 -7.838 -7.111 1.00 1.00 H new ATOM 172 N GLY A 12 -4.660 -6.816 -1.453 1.00 1.00 N ATOM 173 CA GLY A 12 -4.082 -7.066 -0.143 1.00 1.00 C ATOM 174 C GLY A 12 -4.034 -5.823 0.727 1.00 1.00 C ATOM 175 O GLY A 12 -4.422 -4.739 0.292 1.00 1.00 O ATOM 0 H GLY A 12 -4.103 -7.154 -2.238 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.663 -7.836 0.364 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.072 -7.457 -0.265 1.00 1.00 H new ATOM 179 N ASN A 13 -3.570 -5.984 1.962 1.00 1.00 N ATOM 180 CA ASN A 13 -3.479 -4.882 2.898 1.00 1.00 C ATOM 181 C ASN A 13 -2.039 -4.377 3.011 1.00 1.00 C ATOM 182 O ASN A 13 -1.241 -4.534 2.088 1.00 1.00 O ATOM 183 CB ASN A 13 -3.988 -5.328 4.269 1.00 1.00 C ATOM 184 CG ASN A 13 -4.951 -6.500 4.197 1.00 1.00 C ATOM 185 OD1 ASN A 13 -4.408 -7.711 4.134 1.00 1.00 O flip ATOM 186 ND2 ASN A 13 -6.168 -6.319 4.197 1.00 1.00 N flip ATOM 0 H ASN A 13 -3.250 -6.878 2.335 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.097 -4.063 2.530 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.138 -5.602 4.893 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.483 -4.488 4.756 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -6.543 -5.372 4.247 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -6.802 -7.116 4.147 1.00 1.00 H new ATOM 193 N VAL A 14 -1.714 -3.771 4.152 1.00 1.00 N ATOM 194 CA VAL A 14 -0.379 -3.240 4.401 1.00 1.00 C ATOM 195 C VAL A 14 0.715 -4.236 4.017 1.00 1.00 C ATOM 196 O VAL A 14 1.565 -3.944 3.181 1.00 1.00 O ATOM 197 CB VAL A 14 -0.220 -2.865 5.889 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.212 -2.452 6.210 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.194 -1.762 6.267 1.00 1.00 C ATOM 0 H VAL A 14 -2.366 -3.636 4.925 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.268 -2.353 3.778 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.449 -3.750 6.482 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.288 -2.194 7.266 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.887 -3.278 5.988 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.486 -1.587 5.605 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.068 -1.510 7.320 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.999 -0.880 5.657 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.215 -2.103 6.095 1.00 1.00 H new ATOM 209 N LYS A 15 0.687 -5.397 4.659 1.00 1.00 N ATOM 210 CA LYS A 15 1.676 -6.459 4.435 1.00 1.00 C ATOM 211 C LYS A 15 2.262 -6.458 3.016 1.00 1.00 C ATOM 212 O LYS A 15 3.338 -5.905 2.783 1.00 1.00 O ATOM 213 CB LYS A 15 1.059 -7.822 4.743 1.00 1.00 C ATOM 214 CG LYS A 15 0.643 -7.991 6.195 1.00 1.00 C ATOM 215 CD LYS A 15 -0.390 -9.094 6.354 1.00 1.00 C ATOM 216 CE LYS A 15 -1.757 -8.653 5.856 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.690 -9.803 5.702 1.00 1.00 N ATOM 0 H LYS A 15 -0.022 -5.635 5.353 1.00 1.00 H new ATOM 0 HA LYS A 15 2.505 -6.258 5.114 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.187 -7.969 4.105 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.776 -8.602 4.487 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.519 -8.222 6.801 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.235 -7.052 6.569 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.068 -9.977 5.803 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.459 -9.381 7.403 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -2.182 -7.932 6.554 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.648 -8.144 4.899 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.517 -9.507 5.146 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.204 -10.581 5.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -3.001 -10.125 6.640 1.00 1.00 H new ATOM 231 N GLU A 16 1.568 -7.103 2.082 1.00 1.00 N ATOM 232 CA GLU A 16 2.040 -7.201 0.702 1.00 1.00 C ATOM 233 C GLU A 16 2.126 -5.840 0.016 1.00 1.00 C ATOM 234 O GLU A 16 3.175 -5.467 -0.509 1.00 1.00 O ATOM 235 CB GLU A 16 1.122 -8.125 -0.101 1.00 1.00 C ATOM 236 CG GLU A 16 1.533 -9.587 -0.046 1.00 1.00 C ATOM 237 CD GLU A 16 1.489 -10.257 -1.405 1.00 1.00 C ATOM 238 OE1 GLU A 16 2.159 -9.759 -2.334 1.00 1.00 O ATOM 239 OE2 GLU A 16 0.785 -11.280 -1.541 1.00 1.00 O ATOM 0 H GLU A 16 0.676 -7.566 2.255 1.00 1.00 H new ATOM 0 HA GLU A 16 3.048 -7.614 0.737 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.103 -8.028 0.275 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.110 -7.798 -1.141 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.542 -9.662 0.359 1.00 1.00 H new ATOM 0 HG3 GLU A 16 0.874 -10.120 0.639 1.00 1.00 H new ATOM 246 N CYS A 17 1.015 -5.111 0.002 1.00 1.00 N ATOM 247 CA CYS A 17 0.959 -3.801 -0.643 1.00 1.00 C ATOM 248 C CYS A 17 2.174 -2.942 -0.301 1.00 1.00 C ATOM 249 O CYS A 17 2.660 -2.182 -1.138 1.00 1.00 O ATOM 250 CB CYS A 17 -0.324 -3.074 -0.243 1.00 1.00 C ATOM 251 SG CYS A 17 -1.845 -3.970 -0.689 1.00 1.00 S ATOM 0 H CYS A 17 0.138 -5.405 0.431 1.00 1.00 H new ATOM 0 HA CYS A 17 0.965 -3.966 -1.720 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.315 -2.906 0.834 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.338 -2.093 -0.718 1.00 1.00 H new ATOM 256 N GLU A 18 2.660 -3.065 0.928 1.00 1.00 N ATOM 257 CA GLU A 18 3.818 -2.291 1.364 1.00 1.00 C ATOM 258 C GLU A 18 5.091 -2.772 0.680 1.00 1.00 C ATOM 259 O GLU A 18 5.814 -1.984 0.077 1.00 1.00 O ATOM 260 CB GLU A 18 3.983 -2.366 2.883 1.00 1.00 C ATOM 261 CG GLU A 18 3.261 -1.254 3.625 1.00 1.00 C ATOM 262 CD GLU A 18 3.795 -1.048 5.029 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.931 -1.487 5.303 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.076 -0.446 5.855 1.00 1.00 O ATOM 0 H GLU A 18 2.274 -3.689 1.637 1.00 1.00 H new ATOM 0 HA GLU A 18 3.644 -1.253 1.080 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.610 -3.328 3.234 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.044 -2.326 3.128 1.00 1.00 H new ATOM 0 HG2 GLU A 18 3.358 -0.325 3.063 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.197 -1.487 3.675 1.00 1.00 H new ATOM 271 N GLU A 19 5.369 -4.065 0.785 1.00 1.00 N ATOM 272 CA GLU A 19 6.566 -4.634 0.176 1.00 1.00 C ATOM 273 C GLU A 19 6.461 -4.659 -1.347 1.00 1.00 C ATOM 274 O GLU A 19 7.470 -4.769 -2.043 1.00 1.00 O ATOM 275 CB GLU A 19 6.812 -6.047 0.707 1.00 1.00 C ATOM 276 CG GLU A 19 7.469 -6.076 2.077 1.00 1.00 C ATOM 277 CD GLU A 19 6.492 -5.780 3.198 1.00 1.00 C ATOM 278 OE1 GLU A 19 6.220 -4.588 3.449 1.00 1.00 O ATOM 279 OE2 GLU A 19 5.998 -6.742 3.824 1.00 1.00 O ATOM 0 H GLU A 19 4.786 -4.737 1.283 1.00 1.00 H new ATOM 0 HA GLU A 19 7.409 -3.998 0.445 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.861 -6.578 0.758 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.441 -6.587 -0.000 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.918 -7.056 2.240 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.278 -5.347 2.103 1.00 1.00 H new ATOM 286 N ALA A 20 5.239 -4.560 -1.860 1.00 1.00 N ATOM 287 CA ALA A 20 5.016 -4.576 -3.300 1.00 1.00 C ATOM 288 C ALA A 20 5.071 -3.170 -3.891 1.00 1.00 C ATOM 289 O ALA A 20 5.292 -3.002 -5.091 1.00 1.00 O ATOM 290 CB ALA A 20 3.679 -5.230 -3.617 1.00 1.00 C ATOM 0 H ALA A 20 4.391 -4.468 -1.301 1.00 1.00 H new ATOM 0 HA ALA A 20 5.816 -5.159 -3.756 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.524 -5.236 -4.696 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.678 -6.254 -3.244 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.877 -4.669 -3.138 1.00 1.00 H new ATOM 296 N CYS A 21 4.863 -2.161 -3.049 1.00 1.00 N ATOM 297 CA CYS A 21 4.885 -0.775 -3.504 1.00 1.00 C ATOM 298 C CYS A 21 6.060 -0.007 -2.902 1.00 1.00 C ATOM 299 O CYS A 21 6.543 0.959 -3.492 1.00 1.00 O ATOM 300 CB CYS A 21 3.569 -0.086 -3.141 1.00 1.00 C ATOM 301 SG CYS A 21 3.443 1.635 -3.725 1.00 1.00 S ATOM 0 H CYS A 21 4.678 -2.277 -2.053 1.00 1.00 H new ATOM 0 HA CYS A 21 5.007 -0.779 -4.587 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.743 -0.661 -3.559 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.451 -0.100 -2.057 1.00 1.00 H new ATOM 306 N LYS A 22 6.515 -0.445 -1.727 1.00 1.00 N ATOM 307 CA LYS A 22 7.632 0.188 -1.032 1.00 1.00 C ATOM 308 C LYS A 22 7.626 1.703 -1.202 1.00 1.00 C ATOM 309 O LYS A 22 8.658 2.315 -1.475 1.00 1.00 O ATOM 310 CB LYS A 22 8.948 -0.403 -1.521 1.00 1.00 C ATOM 311 CG LYS A 22 9.197 -1.797 -0.978 1.00 1.00 C ATOM 312 CD LYS A 22 9.152 -1.813 0.543 1.00 1.00 C ATOM 313 CE LYS A 22 10.304 -2.614 1.129 1.00 1.00 C ATOM 314 NZ LYS A 22 10.621 -2.193 2.522 1.00 1.00 N ATOM 0 H LYS A 22 6.120 -1.246 -1.234 1.00 1.00 H new ATOM 0 HA LYS A 22 7.521 -0.014 0.033 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.945 -0.436 -2.610 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.768 0.251 -1.225 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.448 -2.483 -1.374 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.169 -2.155 -1.319 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.190 -0.791 0.919 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.206 -2.240 0.875 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.051 -3.674 1.119 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.187 -2.491 0.503 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 11.411 -2.763 2.885 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.887 -1.188 2.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.786 -2.334 3.126 1.00 1.00 H new ATOM 328 N HIS A 23 6.452 2.292 -1.031 1.00 1.00 N ATOM 329 CA HIS A 23 6.283 3.731 -1.153 1.00 1.00 C ATOM 330 C HIS A 23 6.812 4.446 0.090 1.00 1.00 C ATOM 331 O HIS A 23 6.226 4.336 1.167 1.00 1.00 O ATOM 332 CB HIS A 23 4.804 4.051 -1.339 1.00 1.00 C ATOM 333 CG HIS A 23 3.936 3.465 -0.269 1.00 1.00 C ATOM 334 ND1 HIS A 23 3.426 2.186 -0.329 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.490 3.991 0.896 1.00 1.00 C ATOM 336 CE1 HIS A 23 2.704 1.950 0.751 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.727 3.029 1.511 1.00 1.00 N ATOM 0 H HIS A 23 5.594 1.789 -0.805 1.00 1.00 H new ATOM 0 HA HIS A 23 6.849 4.079 -2.017 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.672 5.133 -1.354 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.477 3.677 -2.309 1.00 1.00 H new ATOM 0 HD2 HIS A 23 3.696 4.982 1.272 1.00 1.00 H new ATOM 0 HE1 HIS A 23 2.183 1.031 0.975 1.00 1.00 H new ATOM 0 HE2 HIS A 23 2.255 3.132 2.409 1.00 1.00 H new ATOM 346 N PRO A 24 7.926 5.190 -0.033 1.00 1.00 N ATOM 347 CA PRO A 24 8.512 5.912 1.096 1.00 1.00 C ATOM 348 C PRO A 24 7.806 7.229 1.376 1.00 1.00 C ATOM 349 O PRO A 24 8.425 8.293 1.389 1.00 1.00 O ATOM 350 CB PRO A 24 9.947 6.153 0.637 1.00 1.00 C ATOM 351 CG PRO A 24 9.846 6.277 -0.846 1.00 1.00 C ATOM 352 CD PRO A 24 8.704 5.387 -1.273 1.00 1.00 C ATOM 0 HA PRO A 24 8.433 5.355 2.029 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.361 7.057 1.084 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.600 5.328 0.923 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.662 7.311 -1.137 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.776 5.972 -1.325 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.102 5.855 -2.052 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.064 4.439 -1.674 1.00 1.00 H new ATOM 360 N VAL A 25 6.505 7.144 1.613 1.00 1.00 N ATOM 361 CA VAL A 25 5.707 8.317 1.911 1.00 1.00 C ATOM 362 C VAL A 25 5.851 8.685 3.386 1.00 1.00 C ATOM 363 O VAL A 25 6.630 8.065 4.109 1.00 1.00 O ATOM 364 CB VAL A 25 4.217 8.089 1.553 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.460 7.432 2.701 1.00 1.00 C ATOM 366 CG2 VAL A 25 3.557 9.399 1.148 1.00 1.00 C ATOM 0 H VAL A 25 5.981 6.269 1.604 1.00 1.00 H new ATOM 0 HA VAL A 25 6.073 9.142 1.300 1.00 1.00 H new ATOM 0 HB VAL A 25 4.180 7.407 0.704 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.418 7.287 2.414 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.911 6.466 2.929 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.508 8.072 3.582 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.511 9.218 0.900 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.617 10.107 1.974 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.070 9.811 0.279 1.00 1.00 H new ATOM 376 N GLU A 26 5.104 9.685 3.834 1.00 1.00 N ATOM 377 CA GLU A 26 5.168 10.107 5.226 1.00 1.00 C ATOM 378 C GLU A 26 4.493 9.082 6.136 1.00 1.00 C ATOM 379 O GLU A 26 3.531 9.399 6.837 1.00 1.00 O ATOM 380 CB GLU A 26 4.510 11.478 5.396 1.00 1.00 C ATOM 381 CG GLU A 26 5.224 12.375 6.394 1.00 1.00 C ATOM 382 CD GLU A 26 4.407 13.596 6.770 1.00 1.00 C ATOM 383 OE1 GLU A 26 4.150 14.435 5.882 1.00 1.00 O ATOM 384 OE2 GLU A 26 4.024 13.713 7.953 1.00 1.00 O ATOM 0 H GLU A 26 4.451 10.216 3.258 1.00 1.00 H new ATOM 0 HA GLU A 26 6.217 10.181 5.512 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.477 11.979 4.428 1.00 1.00 H new ATOM 0 HB3 GLU A 26 3.478 11.339 5.718 1.00 1.00 H new ATOM 0 HG2 GLU A 26 5.450 11.803 7.294 1.00 1.00 H new ATOM 0 HG3 GLU A 26 6.176 12.696 5.972 1.00 1.00 H new ATOM 391 N TYR A 27 5.000 7.849 6.125 1.00 1.00 N ATOM 392 CA TYR A 27 4.437 6.790 6.956 1.00 1.00 C ATOM 393 C TYR A 27 5.525 5.829 7.431 1.00 1.00 C ATOM 394 O TYR A 27 5.176 4.794 8.036 1.00 1.00 O ATOM 395 CB TYR A 27 3.340 6.034 6.188 1.00 1.00 C ATOM 396 CG TYR A 27 3.843 4.881 5.340 1.00 1.00 C ATOM 397 CD1 TYR A 27 5.043 4.972 4.646 1.00 1.00 C ATOM 398 CD2 TYR A 27 3.114 3.702 5.238 1.00 1.00 C ATOM 399 CE1 TYR A 27 5.502 3.921 3.875 1.00 1.00 C ATOM 400 CE2 TYR A 27 3.568 2.647 4.468 1.00 1.00 C ATOM 401 CZ TYR A 27 4.762 2.762 3.789 1.00 1.00 C ATOM 402 OH TYR A 27 5.217 1.714 3.022 1.00 1.00 O ATOM 403 OXT TYR A 27 6.715 6.121 7.193 1.00 1.00 O ATOM 0 H TYR A 27 5.794 7.562 5.553 1.00 1.00 H new ATOM 0 HA TYR A 27 3.990 7.249 7.837 1.00 1.00 H new ATOM 0 HB2 TYR A 27 2.612 5.651 6.903 1.00 1.00 H new ATOM 0 HB3 TYR A 27 2.814 6.739 5.544 1.00 1.00 H new ATOM 0 HD1 TYR A 27 5.626 5.879 4.710 1.00 1.00 H new ATOM 0 HD2 TYR A 27 2.178 3.608 5.769 1.00 1.00 H new ATOM 0 HE1 TYR A 27 6.437 4.008 3.342 1.00 1.00 H new ATOM 0 HE2 TYR A 27 2.990 1.737 4.399 1.00 1.00 H new ATOM 0 HH TYR A 27 5.189 0.887 3.548 1.00 1.00 H new TER 413 TYR A 27