USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 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 13 ASN : amide:sc= -1.56 K(o=-1.8,f=0.59) USER MOD Set 1.2: A 15 LYS NZ :NH3+ -99:sc= -0.23 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 166:sc= 0.371 (180deg=0.282) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.946 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.166 K(o=-0.17,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.864 8.252 0.075 1.00 1.00 N ATOM 2 CA ASP A 1 -1.917 8.061 -1.054 1.00 1.00 C ATOM 3 C ASP A 1 -2.588 7.340 -2.220 1.00 1.00 C ATOM 4 O ASP A 1 -3.496 6.533 -2.022 1.00 1.00 O ATOM 5 CB ASP A 1 -0.719 7.251 -0.552 1.00 1.00 C ATOM 6 CG ASP A 1 0.199 8.068 0.336 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.310 8.745 1.254 1.00 1.00 O ATOM 8 OD2 ASP A 1 1.428 8.031 0.112 1.00 1.00 O ATOM 0 H1 ASP A 1 -2.336 8.522 0.929 1.00 1.00 H new ATOM 0 H2 ASP A 1 -3.543 9.003 -0.164 1.00 1.00 H new ATOM 0 H3 ASP A 1 -3.377 7.365 0.252 1.00 1.00 H new ATOM 0 HA ASP A 1 -1.588 9.035 -1.415 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.077 6.383 0.001 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -0.155 6.875 -1.405 1.00 1.00 H new ATOM 15 N PRO A 2 -2.146 7.621 -3.459 1.00 1.00 N ATOM 16 CA PRO A 2 -2.709 6.993 -4.658 1.00 1.00 C ATOM 17 C PRO A 2 -2.368 5.510 -4.748 1.00 1.00 C ATOM 18 O PRO A 2 -3.236 4.678 -5.011 1.00 1.00 O ATOM 19 CB PRO A 2 -2.052 7.763 -5.807 1.00 1.00 C ATOM 20 CG PRO A 2 -0.781 8.289 -5.235 1.00 1.00 C ATOM 21 CD PRO A 2 -1.065 8.570 -3.785 1.00 1.00 C ATOM 0 HA PRO A 2 -3.798 7.037 -4.667 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -1.862 7.113 -6.661 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.692 8.572 -6.158 1.00 1.00 H new ATOM 0 HG2 PRO A 2 0.025 7.563 -5.341 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -0.465 9.194 -5.753 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -0.185 8.405 -3.164 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -1.376 9.603 -3.629 1.00 1.00 H new ATOM 29 N CYS A 3 -1.099 5.187 -4.525 1.00 1.00 N ATOM 30 CA CYS A 3 -0.641 3.804 -4.578 1.00 1.00 C ATOM 31 C CYS A 3 -1.368 2.948 -3.550 1.00 1.00 C ATOM 32 O CYS A 3 -1.890 1.879 -3.871 1.00 1.00 O ATOM 33 CB CYS A 3 0.858 3.736 -4.340 1.00 1.00 C ATOM 34 SG CYS A 3 1.620 2.146 -4.803 1.00 1.00 S ATOM 0 H CYS A 3 -0.369 5.865 -4.306 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.864 3.413 -5.571 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.340 4.534 -4.904 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.056 3.927 -3.285 1.00 1.00 H new ATOM 39 N TYR A 4 -1.392 3.423 -2.310 1.00 1.00 N ATOM 40 CA TYR A 4 -2.047 2.701 -1.228 1.00 1.00 C ATOM 41 C TYR A 4 -3.509 2.412 -1.550 1.00 1.00 C ATOM 42 O TYR A 4 -3.945 1.269 -1.492 1.00 1.00 O ATOM 43 CB TYR A 4 -1.945 3.477 0.074 1.00 1.00 C ATOM 44 CG TYR A 4 -2.139 2.617 1.302 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.493 1.392 1.423 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.968 3.025 2.340 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.667 0.600 2.541 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.147 2.238 3.462 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.494 1.026 3.558 1.00 1.00 C ATOM 50 OH TYR A 4 -2.669 0.241 4.674 1.00 1.00 O ATOM 0 H TYR A 4 -0.965 4.306 -2.030 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.531 1.747 -1.115 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.968 3.957 0.127 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.691 4.272 0.074 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.844 1.054 0.629 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.481 3.973 2.269 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.157 -0.349 2.618 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.795 2.570 4.260 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.282 0.687 5.295 1.00 1.00 H new ATOM 60 N GLU A 5 -4.266 3.452 -1.885 1.00 1.00 N ATOM 61 CA GLU A 5 -5.682 3.292 -2.208 1.00 1.00 C ATOM 62 C GLU A 5 -5.880 2.294 -3.347 1.00 1.00 C ATOM 63 O GLU A 5 -6.683 1.369 -3.233 1.00 1.00 O ATOM 64 CB GLU A 5 -6.300 4.643 -2.577 1.00 1.00 C ATOM 65 CG GLU A 5 -7.476 5.034 -1.697 1.00 1.00 C ATOM 66 CD GLU A 5 -7.678 6.535 -1.626 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.864 7.212 -0.964 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.650 7.032 -2.231 1.00 1.00 O ATOM 0 H GLU A 5 -3.925 4.412 -1.940 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.185 2.901 -1.324 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.533 5.415 -2.509 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.629 4.611 -3.616 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.383 4.567 -2.081 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.318 4.645 -0.691 1.00 1.00 H new ATOM 75 N VAL A 6 -5.141 2.474 -4.441 1.00 1.00 N ATOM 76 CA VAL A 6 -5.243 1.571 -5.582 1.00 1.00 C ATOM 77 C VAL A 6 -5.051 0.129 -5.122 1.00 1.00 C ATOM 78 O VAL A 6 -5.800 -0.769 -5.507 1.00 1.00 O ATOM 79 CB VAL A 6 -4.199 1.925 -6.659 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.114 0.838 -7.723 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.525 3.270 -7.290 1.00 1.00 C ATOM 0 H VAL A 6 -4.470 3.233 -4.559 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.235 1.681 -6.019 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.224 1.994 -6.176 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.369 1.116 -8.469 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.827 -0.105 -7.258 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.085 0.724 -8.205 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.779 3.506 -8.049 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.511 3.226 -7.752 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.519 4.043 -6.522 1.00 1.00 H new ATOM 91 N CYS A 7 -4.055 -0.068 -4.270 1.00 1.00 N ATOM 92 CA CYS A 7 -3.758 -1.378 -3.708 1.00 1.00 C ATOM 93 C CYS A 7 -4.935 -1.846 -2.868 1.00 1.00 C ATOM 94 O CYS A 7 -5.598 -2.837 -3.176 1.00 1.00 O ATOM 95 CB CYS A 7 -2.514 -1.270 -2.832 1.00 1.00 C ATOM 96 SG CYS A 7 -2.078 -2.781 -1.917 1.00 1.00 S ATOM 0 H CYS A 7 -3.432 0.673 -3.950 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.582 -2.095 -4.510 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.669 -0.989 -3.461 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.662 -0.461 -2.117 1.00 1.00 H new ATOM 101 N LEU A 8 -5.184 -1.089 -1.811 1.00 1.00 N ATOM 102 CA LEU A 8 -6.273 -1.340 -0.885 1.00 1.00 C ATOM 103 C LEU A 8 -7.549 -1.699 -1.629 1.00 1.00 C ATOM 104 O LEU A 8 -8.325 -2.550 -1.195 1.00 1.00 O ATOM 105 CB LEU A 8 -6.496 -0.080 -0.057 1.00 1.00 C ATOM 106 CG LEU A 8 -5.393 0.229 0.945 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.679 1.535 1.672 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.234 -0.916 1.935 1.00 1.00 C ATOM 0 H LEU A 8 -4.625 -0.270 -1.570 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.014 -2.181 -0.242 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.601 0.768 -0.733 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.439 -0.178 0.481 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.456 0.342 0.400 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.879 1.738 2.384 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.737 2.349 0.949 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.627 1.455 2.205 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.441 -0.677 2.643 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.170 -1.063 2.474 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.977 -1.829 1.397 1.00 1.00 H new ATOM 120 N GLN A 9 -7.751 -1.032 -2.756 1.00 1.00 N ATOM 121 CA GLN A 9 -8.931 -1.256 -3.588 1.00 1.00 C ATOM 122 C GLN A 9 -9.197 -2.748 -3.783 1.00 1.00 C ATOM 123 O GLN A 9 -10.348 -3.180 -3.841 1.00 1.00 O ATOM 124 CB GLN A 9 -8.758 -0.571 -4.946 1.00 1.00 C ATOM 125 CG GLN A 9 -9.868 0.413 -5.275 1.00 1.00 C ATOM 126 CD GLN A 9 -10.811 -0.107 -6.342 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.941 -0.499 -6.051 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.349 -0.114 -7.587 1.00 1.00 N ATOM 0 H GLN A 9 -7.110 -0.326 -3.119 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.790 -0.824 -3.075 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.803 -0.047 -4.960 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.715 -1.332 -5.725 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.435 0.632 -4.370 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.428 1.352 -5.610 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.405 0.220 -7.783 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.938 -0.454 -8.348 1.00 1.00 H new ATOM 137 N GLN A 10 -8.125 -3.528 -3.884 1.00 1.00 N ATOM 138 CA GLN A 10 -8.244 -4.970 -4.071 1.00 1.00 C ATOM 139 C GLN A 10 -7.027 -5.696 -3.503 1.00 1.00 C ATOM 140 O GLN A 10 -6.413 -6.522 -4.179 1.00 1.00 O ATOM 141 CB GLN A 10 -8.405 -5.300 -5.557 1.00 1.00 C ATOM 142 CG GLN A 10 -9.548 -4.553 -6.226 1.00 1.00 C ATOM 143 CD GLN A 10 -9.937 -5.157 -7.561 1.00 1.00 C ATOM 144 OE1 GLN A 10 -10.617 -6.182 -7.618 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.505 -4.524 -8.645 1.00 1.00 N ATOM 0 H GLN A 10 -7.165 -3.186 -3.840 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.129 -5.310 -3.533 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -7.476 -5.065 -6.076 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -8.569 -6.372 -5.667 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -10.414 -4.554 -5.565 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -9.260 -3.512 -6.372 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.944 -3.677 -8.552 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.734 -4.884 -9.571 1.00 1.00 H new ATOM 154 N HIS A 11 -6.685 -5.383 -2.258 1.00 1.00 N ATOM 155 CA HIS A 11 -5.542 -6.006 -1.600 1.00 1.00 C ATOM 156 C HIS A 11 -5.684 -5.942 -0.082 1.00 1.00 C ATOM 157 O HIS A 11 -6.566 -5.262 0.441 1.00 1.00 O ATOM 158 CB HIS A 11 -4.243 -5.322 -2.032 1.00 1.00 C ATOM 159 CG HIS A 11 -3.098 -6.269 -2.212 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.852 -6.058 -1.661 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.015 -7.441 -2.886 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.052 -7.056 -1.990 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.734 -7.909 -2.733 1.00 1.00 N ATOM 0 H HIS A 11 -7.183 -4.702 -1.684 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.510 -7.054 -1.899 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.416 -4.792 -2.969 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.971 -4.574 -1.287 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.809 -7.918 -3.441 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.016 -7.157 -1.701 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -1.368 -8.775 -3.129 1.00 1.00 H new ATOM 172 N GLY A 12 -4.807 -6.655 0.620 1.00 1.00 N ATOM 173 CA GLY A 12 -4.851 -6.665 2.071 1.00 1.00 C ATOM 174 C GLY A 12 -4.394 -5.351 2.673 1.00 1.00 C ATOM 175 O GLY A 12 -4.514 -4.299 2.045 1.00 1.00 O ATOM 0 H GLY A 12 -4.068 -7.225 0.210 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -5.868 -6.877 2.399 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -4.220 -7.472 2.445 1.00 1.00 H new ATOM 179 N ASN A 13 -3.868 -5.408 3.893 1.00 1.00 N ATOM 180 CA ASN A 13 -3.394 -4.215 4.576 1.00 1.00 C ATOM 181 C ASN A 13 -1.977 -3.868 4.137 1.00 1.00 C ATOM 182 O ASN A 13 -1.475 -4.396 3.146 1.00 1.00 O ATOM 183 CB ASN A 13 -3.420 -4.415 6.094 1.00 1.00 C ATOM 184 CG ASN A 13 -4.425 -5.460 6.544 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.584 -5.148 6.816 1.00 1.00 O ATOM 186 ND2 ASN A 13 -3.983 -6.710 6.625 1.00 1.00 N ATOM 0 H ASN A 13 -3.760 -6.270 4.427 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.060 -3.394 4.311 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.426 -4.707 6.432 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.654 -3.465 6.575 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -4.613 -7.455 6.922 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.014 -6.925 6.390 1.00 1.00 H new ATOM 193 N VAL A 14 -1.340 -2.980 4.892 1.00 1.00 N ATOM 194 CA VAL A 14 0.022 -2.549 4.607 1.00 1.00 C ATOM 195 C VAL A 14 0.933 -3.739 4.272 1.00 1.00 C ATOM 196 O VAL A 14 1.050 -4.118 3.110 1.00 1.00 O ATOM 197 CB VAL A 14 0.595 -1.758 5.802 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.081 -1.482 5.622 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.172 -0.458 5.992 1.00 1.00 C ATOM 0 H VAL A 14 -1.752 -2.541 5.715 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.012 -1.899 3.732 1.00 1.00 H new ATOM 0 HB VAL A 14 0.477 -2.368 6.697 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.454 -0.923 6.481 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.619 -2.426 5.542 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.235 -0.898 4.715 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.243 0.089 6.838 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.088 0.149 5.091 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.222 -0.680 6.183 1.00 1.00 H new ATOM 209 N LYS A 15 1.568 -4.315 5.300 1.00 1.00 N ATOM 210 CA LYS A 15 2.475 -5.463 5.148 1.00 1.00 C ATOM 211 C LYS A 15 2.846 -5.748 3.683 1.00 1.00 C ATOM 212 O LYS A 15 3.718 -5.084 3.118 1.00 1.00 O ATOM 213 CB LYS A 15 1.859 -6.698 5.801 1.00 1.00 C ATOM 214 CG LYS A 15 1.680 -6.566 7.304 1.00 1.00 C ATOM 215 CD LYS A 15 0.598 -7.500 7.821 1.00 1.00 C ATOM 216 CE LYS A 15 -0.790 -7.009 7.443 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.771 -7.211 8.545 1.00 1.00 N ATOM 0 H LYS A 15 1.468 -3.998 6.264 1.00 1.00 H new ATOM 0 HA LYS A 15 3.407 -5.207 5.652 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.889 -6.895 5.344 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.491 -7.562 5.593 1.00 1.00 H new ATOM 0 HG2 LYS A 15 2.623 -6.787 7.804 1.00 1.00 H new ATOM 0 HG3 LYS A 15 1.422 -5.536 7.552 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.754 -8.499 7.415 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.674 -7.581 8.905 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.743 -5.950 7.188 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.131 -7.536 6.552 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.324 -8.073 8.364 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.264 -7.309 9.448 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.411 -6.393 8.594 1.00 1.00 H new ATOM 231 N GLU A 16 2.189 -6.735 3.071 1.00 1.00 N ATOM 232 CA GLU A 16 2.465 -7.093 1.683 1.00 1.00 C ATOM 233 C GLU A 16 2.197 -5.914 0.754 1.00 1.00 C ATOM 234 O GLU A 16 3.041 -5.550 -0.066 1.00 1.00 O ATOM 235 CB GLU A 16 1.610 -8.293 1.266 1.00 1.00 C ATOM 236 CG GLU A 16 2.370 -9.609 1.267 1.00 1.00 C ATOM 237 CD GLU A 16 1.466 -10.803 1.030 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.833 -10.864 -0.045 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.392 -11.678 1.918 1.00 1.00 O ATOM 0 H GLU A 16 1.464 -7.298 3.516 1.00 1.00 H new ATOM 0 HA GLU A 16 3.519 -7.361 1.604 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.758 -8.374 1.941 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.210 -8.115 0.268 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.139 -9.581 0.495 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.881 -9.729 2.222 1.00 1.00 H new ATOM 246 N CYS A 17 1.017 -5.320 0.893 1.00 1.00 N ATOM 247 CA CYS A 17 0.626 -4.176 0.076 1.00 1.00 C ATOM 248 C CYS A 17 1.749 -3.144 0.002 1.00 1.00 C ATOM 249 O CYS A 17 1.977 -2.533 -1.043 1.00 1.00 O ATOM 250 CB CYS A 17 -0.636 -3.533 0.651 1.00 1.00 C ATOM 251 SG CYS A 17 -1.195 -2.050 -0.243 1.00 1.00 S ATOM 0 H CYS A 17 0.311 -5.614 1.568 1.00 1.00 H new ATOM 0 HA CYS A 17 0.424 -4.532 -0.934 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.439 -4.270 0.647 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.452 -3.268 1.692 1.00 1.00 H new ATOM 256 N GLU A 18 2.449 -2.957 1.116 1.00 1.00 N ATOM 257 CA GLU A 18 3.549 -2.003 1.175 1.00 1.00 C ATOM 258 C GLU A 18 4.680 -2.432 0.248 1.00 1.00 C ATOM 259 O GLU A 18 5.159 -1.646 -0.570 1.00 1.00 O ATOM 260 CB GLU A 18 4.069 -1.874 2.608 1.00 1.00 C ATOM 261 CG GLU A 18 4.348 -0.439 3.026 1.00 1.00 C ATOM 262 CD GLU A 18 5.589 -0.313 3.887 1.00 1.00 C ATOM 263 OE1 GLU A 18 6.696 -0.583 3.376 1.00 1.00 O ATOM 264 OE2 GLU A 18 5.454 0.056 5.073 1.00 1.00 O ATOM 0 H GLU A 18 2.274 -3.454 1.990 1.00 1.00 H new ATOM 0 HA GLU A 18 3.176 -1.033 0.847 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.339 -2.307 3.291 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.984 -2.457 2.708 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.464 0.179 2.136 1.00 1.00 H new ATOM 0 HG3 GLU A 18 3.489 -0.051 3.574 1.00 1.00 H new ATOM 271 N GLU A 19 5.099 -3.687 0.378 1.00 1.00 N ATOM 272 CA GLU A 19 6.170 -4.222 -0.452 1.00 1.00 C ATOM 273 C GLU A 19 5.795 -4.155 -1.930 1.00 1.00 C ATOM 274 O GLU A 19 6.659 -4.011 -2.794 1.00 1.00 O ATOM 275 CB GLU A 19 6.480 -5.667 -0.056 1.00 1.00 C ATOM 276 CG GLU A 19 7.958 -6.012 -0.121 1.00 1.00 C ATOM 277 CD GLU A 19 8.225 -7.485 0.122 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.902 -8.301 -0.766 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.756 -7.821 1.201 1.00 1.00 O ATOM 0 H GLU A 19 4.713 -4.351 1.050 1.00 1.00 H new ATOM 0 HA GLU A 19 7.059 -3.613 -0.292 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.119 -5.843 0.957 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.929 -6.341 -0.712 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.350 -5.732 -1.099 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.498 -5.422 0.620 1.00 1.00 H new ATOM 286 N ALA A 20 4.500 -4.259 -2.211 1.00 1.00 N ATOM 287 CA ALA A 20 4.010 -4.210 -3.584 1.00 1.00 C ATOM 288 C ALA A 20 3.951 -2.774 -4.097 1.00 1.00 C ATOM 289 O ALA A 20 4.207 -2.514 -5.273 1.00 1.00 O ATOM 290 CB ALA A 20 2.639 -4.862 -3.680 1.00 1.00 C ATOM 0 H ALA A 20 3.772 -4.378 -1.507 1.00 1.00 H new ATOM 0 HA ALA A 20 4.709 -4.764 -4.211 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.286 -4.818 -4.710 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.708 -5.903 -3.365 1.00 1.00 H new ATOM 0 HB3 ALA A 20 1.938 -4.333 -3.034 1.00 1.00 H new ATOM 296 N CYS A 21 3.613 -1.845 -3.208 1.00 1.00 N ATOM 297 CA CYS A 21 3.521 -0.435 -3.573 1.00 1.00 C ATOM 298 C CYS A 21 4.903 0.218 -3.595 1.00 1.00 C ATOM 299 O CYS A 21 5.091 1.265 -4.214 1.00 1.00 O ATOM 300 CB CYS A 21 2.605 0.307 -2.596 1.00 1.00 C ATOM 301 SG CYS A 21 1.037 0.877 -3.330 1.00 1.00 S ATOM 0 H CYS A 21 3.398 -2.043 -2.231 1.00 1.00 H new ATOM 0 HA CYS A 21 3.098 -0.373 -4.576 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.382 -0.349 -1.755 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.140 1.168 -2.196 1.00 1.00 H new ATOM 306 N LYS A 22 5.864 -0.405 -2.914 1.00 1.00 N ATOM 307 CA LYS A 22 7.230 0.111 -2.850 1.00 1.00 C ATOM 308 C LYS A 22 7.247 1.612 -2.570 1.00 1.00 C ATOM 309 O LYS A 22 8.076 2.346 -3.108 1.00 1.00 O ATOM 310 CB LYS A 22 7.978 -0.191 -4.151 1.00 1.00 C ATOM 311 CG LYS A 22 7.439 0.563 -5.353 1.00 1.00 C ATOM 312 CD LYS A 22 8.479 0.667 -6.458 1.00 1.00 C ATOM 313 CE LYS A 22 7.853 1.100 -7.773 1.00 1.00 C ATOM 314 NZ LYS A 22 8.869 1.631 -8.724 1.00 1.00 N ATOM 0 H LYS A 22 5.720 -1.272 -2.397 1.00 1.00 H new ATOM 0 HA LYS A 22 7.735 -0.392 -2.025 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.031 0.057 -4.020 1.00 1.00 H new ATOM 0 HB3 LYS A 22 7.925 -1.261 -4.351 1.00 1.00 H new ATOM 0 HG2 LYS A 22 6.552 0.057 -5.733 1.00 1.00 H new ATOM 0 HG3 LYS A 22 7.129 1.563 -5.048 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.249 1.381 -6.168 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.971 -0.297 -6.588 1.00 1.00 H new ATOM 0 HE2 LYS A 22 7.339 0.253 -8.227 1.00 1.00 H new ATOM 0 HE3 LYS A 22 7.100 1.865 -7.582 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 8.402 1.915 -9.608 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.342 2.455 -8.302 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.574 0.894 -8.927 1.00 1.00 H new ATOM 328 N HIS A 23 6.326 2.059 -1.722 1.00 1.00 N ATOM 329 CA HIS A 23 6.233 3.470 -1.365 1.00 1.00 C ATOM 330 C HIS A 23 6.484 3.668 0.129 1.00 1.00 C ATOM 331 O HIS A 23 5.568 3.540 0.941 1.00 1.00 O ATOM 332 CB HIS A 23 4.855 4.021 -1.741 1.00 1.00 C ATOM 333 CG HIS A 23 4.862 4.853 -2.985 1.00 1.00 C ATOM 334 ND1 HIS A 23 4.428 6.162 -3.018 1.00 1.00 N ATOM 335 CD2 HIS A 23 5.254 4.558 -4.248 1.00 1.00 C ATOM 336 CE1 HIS A 23 4.551 6.635 -4.245 1.00 1.00 C ATOM 337 NE2 HIS A 23 5.051 5.682 -5.010 1.00 1.00 N ATOM 0 H HIS A 23 5.633 1.464 -1.269 1.00 1.00 H new ATOM 0 HA HIS A 23 6.998 4.014 -1.920 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.164 3.189 -1.874 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.475 4.621 -0.914 1.00 1.00 H new ATOM 0 HD2 HIS A 23 5.652 3.615 -4.591 1.00 1.00 H new ATOM 0 HE1 HIS A 23 4.288 7.631 -4.568 1.00 1.00 H new ATOM 0 HE2 HIS A 23 5.254 5.767 -6.006 1.00 1.00 H new ATOM 346 N PRO A 24 7.734 3.980 0.515 1.00 1.00 N ATOM 347 CA PRO A 24 8.097 4.190 1.921 1.00 1.00 C ATOM 348 C PRO A 24 7.507 5.475 2.491 1.00 1.00 C ATOM 349 O PRO A 24 8.236 6.368 2.925 1.00 1.00 O ATOM 350 CB PRO A 24 9.625 4.268 1.887 1.00 1.00 C ATOM 351 CG PRO A 24 9.948 4.734 0.510 1.00 1.00 C ATOM 352 CD PRO A 24 8.891 4.149 -0.385 1.00 1.00 C ATOM 0 HA PRO A 24 7.712 3.397 2.562 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.003 4.961 2.639 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.076 3.297 2.093 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.946 5.823 0.456 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.942 4.402 0.209 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.658 4.812 -1.218 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.209 3.198 -0.813 1.00 1.00 H new ATOM 360 N VAL A 25 6.182 5.558 2.495 1.00 1.00 N ATOM 361 CA VAL A 25 5.492 6.723 3.018 1.00 1.00 C ATOM 362 C VAL A 25 5.365 6.630 4.538 1.00 1.00 C ATOM 363 O VAL A 25 5.988 5.773 5.166 1.00 1.00 O ATOM 364 CB VAL A 25 4.094 6.881 2.370 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.025 6.126 3.152 1.00 1.00 C ATOM 366 CG2 VAL A 25 3.729 8.352 2.233 1.00 1.00 C ATOM 0 H VAL A 25 5.565 4.828 2.140 1.00 1.00 H new ATOM 0 HA VAL A 25 6.083 7.604 2.768 1.00 1.00 H new ATOM 0 HB VAL A 25 4.140 6.443 1.373 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.058 6.260 2.668 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.274 5.065 3.178 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.978 6.513 4.170 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.744 8.441 1.776 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.715 8.817 3.219 1.00 1.00 H new ATOM 0 HG23 VAL A 25 4.467 8.853 1.606 1.00 1.00 H new ATOM 376 N GLU A 26 4.556 7.503 5.128 1.00 1.00 N ATOM 377 CA GLU A 26 4.358 7.497 6.572 1.00 1.00 C ATOM 378 C GLU A 26 3.516 6.295 6.995 1.00 1.00 C ATOM 379 O GLU A 26 2.427 6.451 7.549 1.00 1.00 O ATOM 380 CB GLU A 26 3.684 8.795 7.020 1.00 1.00 C ATOM 381 CG GLU A 26 3.822 9.069 8.509 1.00 1.00 C ATOM 382 CD GLU A 26 5.188 9.613 8.878 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.432 10.815 8.643 1.00 1.00 O ATOM 384 OE2 GLU A 26 6.014 8.836 9.402 1.00 1.00 O ATOM 0 H GLU A 26 4.029 8.221 4.631 1.00 1.00 H new ATOM 0 HA GLU A 26 5.334 7.422 7.052 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.114 9.628 6.464 1.00 1.00 H new ATOM 0 HB3 GLU A 26 2.626 8.753 6.763 1.00 1.00 H new ATOM 0 HG2 GLU A 26 3.056 9.781 8.816 1.00 1.00 H new ATOM 0 HG3 GLU A 26 3.640 8.148 9.062 1.00 1.00 H new ATOM 391 N TYR A 27 4.025 5.095 6.727 1.00 1.00 N ATOM 392 CA TYR A 27 3.317 3.870 7.078 1.00 1.00 C ATOM 393 C TYR A 27 1.968 3.800 6.369 1.00 1.00 C ATOM 394 O TYR A 27 1.012 4.441 6.854 1.00 1.00 O ATOM 395 CB TYR A 27 3.117 3.785 8.592 1.00 1.00 C ATOM 396 CG TYR A 27 2.405 2.529 9.040 1.00 1.00 C ATOM 397 CD1 TYR A 27 2.909 1.273 8.728 1.00 1.00 C ATOM 398 CD2 TYR A 27 1.228 2.599 9.776 1.00 1.00 C ATOM 399 CE1 TYR A 27 2.260 0.122 9.135 1.00 1.00 C ATOM 400 CE2 TYR A 27 0.574 1.453 10.187 1.00 1.00 C ATOM 401 CZ TYR A 27 1.094 0.218 9.864 1.00 1.00 C ATOM 402 OH TYR A 27 0.446 -0.926 10.271 1.00 1.00 O ATOM 403 OXT TYR A 27 1.879 3.106 5.335 1.00 1.00 O ATOM 0 H TYR A 27 4.924 4.946 6.269 1.00 1.00 H new ATOM 0 HA TYR A 27 3.923 3.024 6.753 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.090 3.835 9.082 1.00 1.00 H new ATOM 0 HB3 TYR A 27 2.548 4.653 8.924 1.00 1.00 H new ATOM 0 HD1 TYR A 27 3.823 1.194 8.158 1.00 1.00 H new ATOM 0 HD2 TYR A 27 0.818 3.565 10.031 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.664 -0.847 8.883 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -0.340 1.525 10.758 1.00 1.00 H new ATOM 0 HH TYR A 27 -0.359 -0.684 10.775 1.00 1.00 H new TER 413 TYR A 27