USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 180 hydrogens (5 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 7 ASN : amide:sc= -0.0152 X(o=-0.53,f=-0.51) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.385 X(o=-0.53,f=-0.59) USER MOD Set 1.3: A 14 LYS NZ :NH3+ -177:sc= -0.133 (180deg=-0.122) USER MOD Single : A 12 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.44) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HD1:sc= -0.235 X(o=-0.23,f=-0.015) USER MOD Single : A 23 HIS : no HD1:sc= -2.33! C(o=-2.3!,f=-2.2!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -16.355 2.229 -1.224 1.00 0.00 C HETATM 2 O ACE A 1 -15.470 3.068 -1.387 1.00 0.00 O HETATM 3 CH3 ACE A 1 -16.598 1.638 0.126 1.00 0.00 C HETATM 0 H1 ACE A 1 -17.619 1.856 0.440 1.00 0.00 H new HETATM 0 H2 ACE A 1 -16.455 0.558 0.082 1.00 0.00 H new HETATM 0 H3 ACE A 1 -15.898 2.068 0.843 1.00 0.00 H new ATOM 7 N PHE A 2 -17.162 1.780 -2.218 1.00 0.00 N ATOM 8 CA PHE A 2 -17.126 2.203 -3.603 1.00 0.00 C ATOM 9 C PHE A 2 -15.859 1.712 -4.257 1.00 0.00 C ATOM 10 O PHE A 2 -15.689 0.503 -4.413 1.00 0.00 O ATOM 11 CB PHE A 2 -17.373 3.720 -3.846 1.00 0.00 C ATOM 12 CG PHE A 2 -18.700 4.127 -3.264 1.00 0.00 C ATOM 13 CD1 PHE A 2 -19.900 3.758 -3.901 1.00 0.00 C ATOM 14 CD2 PHE A 2 -18.765 4.872 -2.072 1.00 0.00 C ATOM 15 CE1 PHE A 2 -21.137 4.122 -3.356 1.00 0.00 C ATOM 16 CE2 PHE A 2 -20.002 5.237 -1.526 1.00 0.00 C ATOM 17 CZ PHE A 2 -21.188 4.861 -2.167 1.00 0.00 C ATOM 0 H PHE A 2 -17.883 1.080 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 2 -17.986 1.735 -4.083 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -16.573 4.304 -3.391 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -17.355 3.933 -4.915 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -19.866 3.189 -4.818 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -17.853 5.165 -1.574 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -22.052 3.833 -3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -20.041 5.809 -0.610 1.00 0.00 H new ATOM 0 HZ PHE A 2 -22.142 5.140 -1.745 1.00 0.00 H new ATOM 27 N GLU A 3 -14.958 2.655 -4.642 1.00 0.00 N ATOM 28 CA GLU A 3 -13.660 2.426 -5.248 1.00 0.00 C ATOM 29 C GLU A 3 -13.793 2.091 -6.710 1.00 0.00 C ATOM 30 O GLU A 3 -14.601 1.252 -7.105 1.00 0.00 O ATOM 31 CB GLU A 3 -12.736 1.387 -4.555 1.00 0.00 C ATOM 32 CG GLU A 3 -12.423 1.743 -3.089 1.00 0.00 C ATOM 33 CD GLU A 3 -11.543 0.681 -2.424 1.00 0.00 C ATOM 34 OE1 GLU A 3 -11.253 -0.364 -3.065 1.00 0.00 O ATOM 35 OE2 GLU A 3 -11.155 0.906 -1.247 1.00 0.00 O ATOM 0 H GLU A 3 -15.150 3.649 -4.521 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.154 3.381 -5.108 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.210 0.406 -4.592 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.802 1.311 -5.112 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.921 2.709 -3.048 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.355 1.844 -2.532 1.00 0.00 H new ATOM 42 N ASP A 4 -12.962 2.755 -7.548 1.00 0.00 N ATOM 43 CA ASP A 4 -12.817 2.456 -8.953 1.00 0.00 C ATOM 44 C ASP A 4 -11.644 1.525 -9.007 1.00 0.00 C ATOM 45 O ASP A 4 -11.785 0.316 -9.184 1.00 0.00 O ATOM 46 CB ASP A 4 -12.620 3.736 -9.817 1.00 0.00 C ATOM 47 CG ASP A 4 -12.623 3.420 -11.316 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.624 2.823 -11.792 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.629 3.780 -12.001 1.00 0.00 O ATOM 0 H ASP A 4 -12.370 3.526 -7.239 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.714 2.004 -9.377 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.414 4.449 -9.595 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.678 4.214 -9.549 1.00 0.00 H new ATOM 54 N LEU A 5 -10.458 2.110 -8.776 1.00 0.00 N ATOM 55 CA LEU A 5 -9.241 1.400 -8.470 1.00 0.00 C ATOM 56 C LEU A 5 -9.168 1.404 -6.961 1.00 0.00 C ATOM 57 O LEU A 5 -9.547 2.411 -6.363 1.00 0.00 O ATOM 58 CB LEU A 5 -7.947 2.093 -8.973 1.00 0.00 C ATOM 59 CG LEU A 5 -7.614 1.869 -10.471 1.00 0.00 C ATOM 60 CD1 LEU A 5 -8.638 2.485 -11.444 1.00 0.00 C ATOM 61 CD2 LEU A 5 -6.194 2.379 -10.788 1.00 0.00 C ATOM 0 H LEU A 5 -10.333 3.122 -8.802 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.281 0.422 -8.950 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.035 3.165 -8.794 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.108 1.738 -8.374 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.665 0.792 -10.630 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.331 2.283 -12.470 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.619 2.046 -11.265 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.688 3.562 -11.285 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.975 2.215 -11.843 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.132 3.444 -10.566 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.469 1.839 -10.179 1.00 0.00 H new ATOM 73 N PRO A 6 -8.689 0.353 -6.296 1.00 0.00 N ATOM 74 CA PRO A 6 -8.347 0.394 -4.882 1.00 0.00 C ATOM 75 C PRO A 6 -7.125 1.252 -4.643 1.00 0.00 C ATOM 76 O PRO A 6 -6.006 0.748 -4.712 1.00 0.00 O ATOM 77 CB PRO A 6 -8.094 -1.076 -4.500 1.00 0.00 C ATOM 78 CG PRO A 6 -8.920 -1.866 -5.517 1.00 0.00 C ATOM 79 CD PRO A 6 -8.781 -1.023 -6.785 1.00 0.00 C ATOM 0 HA PRO A 6 -9.137 0.839 -4.277 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.036 -1.329 -4.562 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.412 -1.284 -3.478 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.533 -2.876 -5.657 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.960 -1.963 -5.207 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.894 -1.303 -7.354 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.638 -1.154 -7.446 1.00 0.00 H new ATOM 87 N ASN A 7 -7.331 2.558 -4.354 1.00 0.00 N ATOM 88 CA ASN A 7 -6.281 3.498 -4.040 1.00 0.00 C ATOM 89 C ASN A 7 -6.017 3.423 -2.560 1.00 0.00 C ATOM 90 O ASN A 7 -4.909 3.676 -2.094 1.00 0.00 O ATOM 91 CB ASN A 7 -6.688 4.945 -4.431 1.00 0.00 C ATOM 92 CG ASN A 7 -5.489 5.907 -4.373 1.00 0.00 C ATOM 93 OD1 ASN A 7 -5.370 6.710 -3.440 1.00 0.00 O ATOM 94 ND2 ASN A 7 -4.590 5.804 -5.397 1.00 0.00 N ATOM 0 H ASN A 7 -8.261 2.976 -4.338 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.385 3.244 -4.606 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.107 4.946 -5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.471 5.297 -3.759 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.769 6.409 -5.418 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.740 5.122 -6.141 1.00 0.00 H new ATOM 101 N PHE A 8 -7.067 3.040 -1.805 1.00 0.00 N ATOM 102 CA PHE A 8 -7.064 2.897 -0.368 1.00 0.00 C ATOM 103 C PHE A 8 -6.575 1.522 0.005 1.00 0.00 C ATOM 104 O PHE A 8 -6.250 1.271 1.163 1.00 0.00 O ATOM 105 CB PHE A 8 -8.476 3.081 0.238 1.00 0.00 C ATOM 106 CG PHE A 8 -9.012 4.437 -0.138 1.00 0.00 C ATOM 107 CD1 PHE A 8 -8.489 5.600 0.455 1.00 0.00 C ATOM 108 CD2 PHE A 8 -10.019 4.565 -1.111 1.00 0.00 C ATOM 109 CE1 PHE A 8 -8.963 6.864 0.084 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.494 5.827 -1.485 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.966 6.978 -0.888 1.00 0.00 C ATOM 0 H PHE A 8 -7.973 2.816 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.407 3.671 0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.144 2.301 -0.126 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.433 2.983 1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.715 5.517 1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.430 3.680 -1.574 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.556 7.751 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.268 5.913 -2.234 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.331 7.953 -1.176 1.00 0.00 H new ATOM 121 N GLY A 9 -6.492 0.602 -0.986 1.00 0.00 N ATOM 122 CA GLY A 9 -5.904 -0.706 -0.823 1.00 0.00 C ATOM 123 C GLY A 9 -4.442 -0.627 -1.155 1.00 0.00 C ATOM 124 O GLY A 9 -3.629 -1.361 -0.599 1.00 0.00 O ATOM 0 H GLY A 9 -6.844 0.772 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.040 -1.055 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.400 -1.426 -1.474 1.00 0.00 H new ATOM 128 N HIS A 10 -4.086 0.290 -2.089 1.00 0.00 N ATOM 129 CA HIS A 10 -2.742 0.480 -2.579 1.00 0.00 C ATOM 130 C HIS A 10 -2.011 1.508 -1.746 1.00 0.00 C ATOM 131 O HIS A 10 -0.884 1.870 -2.071 1.00 0.00 O ATOM 132 CB HIS A 10 -2.767 0.964 -4.053 1.00 0.00 C ATOM 133 CG HIS A 10 -1.429 0.970 -4.746 1.00 0.00 C ATOM 134 ND1 HIS A 10 -0.746 -0.168 -5.117 1.00 0.00 N ATOM 135 CD2 HIS A 10 -0.634 2.013 -5.108 1.00 0.00 C ATOM 136 CE1 HIS A 10 0.421 0.241 -5.677 1.00 0.00 C ATOM 137 NE2 HIS A 10 0.535 1.556 -5.691 1.00 0.00 N ATOM 0 H HIS A 10 -4.760 0.923 -2.519 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.226 -0.478 -2.513 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.448 0.327 -4.617 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.178 1.973 -4.081 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.881 3.054 -4.961 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.170 -0.432 -6.066 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.311 2.111 -6.051 1.00 0.00 H new ATOM 145 N ILE A 11 -2.628 2.001 -0.642 1.00 0.00 N ATOM 146 CA ILE A 11 -2.121 3.093 0.166 1.00 0.00 C ATOM 147 C ILE A 11 -0.888 2.681 0.942 1.00 0.00 C ATOM 148 O ILE A 11 0.000 3.495 1.192 1.00 0.00 O ATOM 149 CB ILE A 11 -3.209 3.661 1.086 1.00 0.00 C ATOM 150 CG1 ILE A 11 -2.877 5.070 1.640 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.567 2.673 2.221 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.840 6.166 0.570 1.00 0.00 C ATOM 0 H ILE A 11 -3.512 1.627 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.822 3.893 -0.512 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.092 3.789 0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.618 5.337 2.394 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.910 5.034 2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.341 3.109 2.853 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.933 1.741 1.790 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.680 2.471 2.821 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.601 7.122 1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.079 5.924 -0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.813 6.233 0.083 1.00 0.00 H new ATOM 164 N GLN A 12 -0.800 1.376 1.298 1.00 0.00 N ATOM 165 CA GLN A 12 0.290 0.781 2.031 1.00 0.00 C ATOM 166 C GLN A 12 1.466 0.612 1.108 1.00 0.00 C ATOM 167 O GLN A 12 2.613 0.769 1.517 1.00 0.00 O ATOM 168 CB GLN A 12 -0.145 -0.598 2.599 1.00 0.00 C ATOM 169 CG GLN A 12 0.755 -1.213 3.696 1.00 0.00 C ATOM 170 CD GLN A 12 2.085 -1.775 3.169 1.00 0.00 C ATOM 171 OE1 GLN A 12 3.158 -1.384 3.643 1.00 0.00 O ATOM 172 NE2 GLN A 12 2.000 -2.716 2.180 1.00 0.00 N ATOM 0 H GLN A 12 -1.528 0.701 1.062 1.00 0.00 H new ATOM 0 HA GLN A 12 0.570 1.427 2.863 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.153 -0.497 3.003 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.203 -1.304 1.771 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.966 -0.452 4.448 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.207 -2.012 4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.087 -3.002 1.825 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.849 -3.132 1.797 1.00 0.00 H new ATOM 181 N VAL A 13 1.183 0.303 -0.181 1.00 0.00 N ATOM 182 CA VAL A 13 2.154 -0.062 -1.188 1.00 0.00 C ATOM 183 C VAL A 13 2.941 1.144 -1.645 1.00 0.00 C ATOM 184 O VAL A 13 4.065 1.016 -2.123 1.00 0.00 O ATOM 185 CB VAL A 13 1.502 -0.768 -2.375 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.563 -1.319 -3.356 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.607 -1.916 -1.855 1.00 0.00 C ATOM 0 H VAL A 13 0.228 0.308 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 13 2.846 -0.767 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 13 0.895 -0.045 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.065 -1.815 -4.189 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.171 -0.497 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.202 -2.034 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.139 -2.423 -2.699 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.215 -2.627 -1.296 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.166 -1.508 -1.203 1.00 0.00 H new ATOM 197 N LYS A 14 2.385 2.360 -1.454 1.00 0.00 N ATOM 198 CA LYS A 14 3.045 3.611 -1.773 1.00 0.00 C ATOM 199 C LYS A 14 4.190 3.859 -0.825 1.00 0.00 C ATOM 200 O LYS A 14 5.260 4.299 -1.239 1.00 0.00 O ATOM 201 CB LYS A 14 2.097 4.827 -1.675 1.00 0.00 C ATOM 202 CG LYS A 14 0.948 4.790 -2.692 1.00 0.00 C ATOM 203 CD LYS A 14 0.012 6.002 -2.562 1.00 0.00 C ATOM 204 CE LYS A 14 -1.207 5.962 -3.496 1.00 0.00 C ATOM 205 NZ LYS A 14 -2.111 4.838 -3.160 1.00 0.00 N ATOM 0 H LYS A 14 1.450 2.484 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 14 3.393 3.511 -2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.680 4.873 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.674 5.740 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.360 4.759 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.373 3.874 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.337 6.068 -1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.581 6.909 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.753 6.903 -3.425 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.872 5.865 -4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.897 4.809 -3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.583 3.943 -3.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.489 4.971 -2.200 1.00 0.00 H new ATOM 219 N VAL A 15 3.975 3.556 0.477 1.00 0.00 N ATOM 220 CA VAL A 15 4.931 3.742 1.545 1.00 0.00 C ATOM 221 C VAL A 15 5.986 2.663 1.459 1.00 0.00 C ATOM 222 O VAL A 15 7.165 2.911 1.709 1.00 0.00 O ATOM 223 CB VAL A 15 4.256 3.695 2.915 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.271 4.006 4.037 1.00 0.00 C ATOM 225 CG2 VAL A 15 3.089 4.708 2.932 1.00 0.00 C ATOM 0 H VAL A 15 3.092 3.162 0.803 1.00 0.00 H new ATOM 0 HA VAL A 15 5.387 4.725 1.431 1.00 0.00 H new ATOM 0 HB VAL A 15 3.868 2.692 3.095 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.768 3.967 5.003 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.074 3.269 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.688 5.002 3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.600 4.683 3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.474 5.710 2.745 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.369 4.446 2.157 1.00 0.00 H new ATOM 235 N PHE A 16 5.564 1.434 1.073 1.00 0.00 N ATOM 236 CA PHE A 16 6.389 0.252 0.996 1.00 0.00 C ATOM 237 C PHE A 16 7.401 0.383 -0.117 1.00 0.00 C ATOM 238 O PHE A 16 8.575 0.081 0.078 1.00 0.00 O ATOM 239 CB PHE A 16 5.515 -1.009 0.752 1.00 0.00 C ATOM 240 CG PHE A 16 6.295 -2.287 0.926 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.617 -2.752 2.212 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.724 -3.023 -0.193 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.355 -3.931 2.378 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.461 -4.202 -0.029 1.00 0.00 C ATOM 245 CZ PHE A 16 7.779 -4.656 1.257 1.00 0.00 C ATOM 0 H PHE A 16 4.597 1.256 0.801 1.00 0.00 H new ATOM 0 HA PHE A 16 6.913 0.146 1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.672 -1.003 1.443 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.101 -0.972 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.293 -2.196 3.079 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.483 -2.676 -1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.597 -4.281 3.371 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.784 -4.761 -0.894 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.350 -5.564 1.384 1.00 0.00 H new ATOM 255 N ASN A 17 6.953 0.847 -1.308 1.00 0.00 N ATOM 256 CA ASN A 17 7.752 0.935 -2.508 1.00 0.00 C ATOM 257 C ASN A 17 8.668 2.137 -2.454 1.00 0.00 C ATOM 258 O ASN A 17 9.655 2.196 -3.182 1.00 0.00 O ATOM 259 CB ASN A 17 6.847 1.025 -3.770 1.00 0.00 C ATOM 260 CG ASN A 17 7.625 0.735 -5.063 1.00 0.00 C ATOM 261 OD1 ASN A 17 7.955 1.653 -5.823 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.914 -0.580 -5.300 1.00 0.00 N ATOM 0 H ASN A 17 5.996 1.174 -1.442 1.00 0.00 H new ATOM 0 HA ASN A 17 8.357 0.030 -2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.024 0.316 -3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.406 2.020 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.428 -0.846 -6.140 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.616 -1.295 -4.637 1.00 0.00 H new ATOM 269 N HIS A 18 8.369 3.119 -1.570 1.00 0.00 N ATOM 270 CA HIS A 18 9.192 4.289 -1.365 1.00 0.00 C ATOM 271 C HIS A 18 10.418 3.921 -0.567 1.00 0.00 C ATOM 272 O HIS A 18 11.530 4.320 -0.912 1.00 0.00 O ATOM 273 CB HIS A 18 8.434 5.413 -0.627 1.00 0.00 C ATOM 274 CG HIS A 18 9.229 6.685 -0.519 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.360 7.617 -1.525 1.00 0.00 N ATOM 276 CD2 HIS A 18 10.019 7.121 0.497 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.210 8.570 -1.064 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.637 8.311 0.158 1.00 0.00 N ATOM 0 H HIS A 18 7.535 3.101 -0.983 1.00 0.00 H new ATOM 0 HA HIS A 18 9.474 4.660 -2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.500 5.618 -1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.170 5.070 0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.147 6.609 1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.503 9.440 -1.632 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.279 8.865 0.725 1.00 0.00 H new ATOM 286 N GLY A 19 10.230 3.134 0.519 1.00 0.00 N ATOM 287 CA GLY A 19 11.287 2.751 1.428 1.00 0.00 C ATOM 288 C GLY A 19 12.127 1.633 0.874 1.00 0.00 C ATOM 289 O GLY A 19 13.281 1.470 1.263 1.00 0.00 O ATOM 0 H GLY A 19 9.319 2.752 0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.921 3.614 1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.853 2.442 2.379 1.00 0.00 H new ATOM 293 N GLU A 20 11.553 0.840 -0.060 1.00 0.00 N ATOM 294 CA GLU A 20 12.214 -0.260 -0.721 1.00 0.00 C ATOM 295 C GLU A 20 13.062 0.302 -1.828 1.00 0.00 C ATOM 296 O GLU A 20 14.271 0.075 -1.866 1.00 0.00 O ATOM 297 CB GLU A 20 11.182 -1.248 -1.322 1.00 0.00 C ATOM 298 CG GLU A 20 11.791 -2.473 -2.032 1.00 0.00 C ATOM 299 CD GLU A 20 10.699 -3.380 -2.604 1.00 0.00 C ATOM 300 OE1 GLU A 20 9.494 -3.026 -2.506 1.00 0.00 O ATOM 301 OE2 GLU A 20 11.068 -4.450 -3.158 1.00 0.00 O ATOM 0 H GLU A 20 10.589 0.969 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 20 12.822 -0.802 0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.528 -1.598 -0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.556 -0.709 -2.033 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.449 -2.141 -2.835 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.404 -3.037 -1.329 1.00 0.00 H new ATOM 308 N HIS A 21 12.407 1.060 -2.740 1.00 0.00 N ATOM 309 CA HIS A 21 12.943 1.703 -3.910 1.00 0.00 C ATOM 310 C HIS A 21 13.306 0.722 -4.995 1.00 0.00 C ATOM 311 O HIS A 21 13.754 -0.395 -4.741 1.00 0.00 O ATOM 312 CB HIS A 21 14.075 2.710 -3.605 1.00 0.00 C ATOM 313 CG HIS A 21 14.463 3.628 -4.739 1.00 0.00 C ATOM 314 ND1 HIS A 21 15.760 4.035 -4.972 1.00 0.00 N ATOM 315 CD2 HIS A 21 13.702 4.289 -5.658 1.00 0.00 C ATOM 316 CE1 HIS A 21 15.720 4.901 -6.016 1.00 0.00 C ATOM 317 NE2 HIS A 21 14.495 5.086 -6.465 1.00 0.00 N ATOM 0 H HIS A 21 11.407 1.237 -2.645 1.00 0.00 H new ATOM 0 HA HIS A 21 12.127 2.309 -4.305 1.00 0.00 H new ATOM 0 HB2 HIS A 21 13.772 3.322 -2.755 1.00 0.00 H new ATOM 0 HB3 HIS A 21 14.959 2.151 -3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 21 12.629 4.202 -5.744 1.00 0.00 H new ATOM 0 HE1 HIS A 21 16.592 5.383 -6.431 1.00 0.00 H new ATOM 0 HE2 HIS A 21 14.197 5.684 -7.236 1.00 0.00 H new ATOM 325 N ILE A 22 13.079 1.142 -6.258 1.00 0.00 N ATOM 326 CA ILE A 22 13.273 0.329 -7.436 1.00 0.00 C ATOM 327 C ILE A 22 14.638 0.656 -7.957 1.00 0.00 C ATOM 328 O ILE A 22 15.484 -0.221 -8.127 1.00 0.00 O ATOM 329 CB ILE A 22 12.199 0.567 -8.498 1.00 0.00 C ATOM 330 CG1 ILE A 22 10.794 0.317 -7.886 1.00 0.00 C ATOM 331 CG2 ILE A 22 12.471 -0.342 -9.720 1.00 0.00 C ATOM 332 CD1 ILE A 22 9.632 0.582 -8.850 1.00 0.00 C ATOM 0 H ILE A 22 12.748 2.083 -6.472 1.00 0.00 H new ATOM 0 HA ILE A 22 13.188 -0.727 -7.180 1.00 0.00 H new ATOM 0 HB ILE A 22 12.229 1.602 -8.840 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.738 -0.716 -7.543 1.00 0.00 H new ATOM 0 HG13 ILE A 22 10.675 0.951 -7.008 1.00 0.00 H new ATOM 0 HG21 ILE A 22 11.705 -0.172 -10.477 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.451 -0.109 -10.136 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.448 -1.386 -9.409 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.687 0.384 -8.344 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.658 1.622 -9.174 1.00 0.00 H new ATOM 0 HD13 ILE A 22 9.723 -0.071 -9.718 1.00 0.00 H new ATOM 344 N HIS A 23 14.840 1.964 -8.204 1.00 0.00 N ATOM 345 CA HIS A 23 16.045 2.581 -8.708 1.00 0.00 C ATOM 346 C HIS A 23 16.219 2.252 -10.173 1.00 0.00 C ATOM 347 O HIS A 23 15.244 1.986 -10.875 1.00 0.00 O ATOM 348 CB HIS A 23 17.316 2.286 -7.861 1.00 0.00 C ATOM 349 CG HIS A 23 18.457 3.248 -8.074 1.00 0.00 C ATOM 350 ND1 HIS A 23 19.777 2.938 -7.833 1.00 0.00 N ATOM 351 CD2 HIS A 23 18.451 4.546 -8.485 1.00 0.00 C ATOM 352 CE1 HIS A 23 20.499 4.052 -8.115 1.00 0.00 C ATOM 353 NE2 HIS A 23 19.738 5.052 -8.515 1.00 0.00 N ATOM 0 H HIS A 23 14.104 2.651 -8.040 1.00 0.00 H new ATOM 0 HA HIS A 23 15.918 3.659 -8.610 1.00 0.00 H new ATOM 0 HB2 HIS A 23 17.043 2.297 -6.806 1.00 0.00 H new ATOM 0 HB3 HIS A 23 17.662 1.278 -8.090 1.00 0.00 H new ATOM 0 HD2 HIS A 23 17.565 5.103 -8.751 1.00 0.00 H new ATOM 0 HE1 HIS A 23 21.573 4.113 -8.022 1.00 0.00 H new ATOM 0 HE2 HIS A 23 20.033 5.990 -8.786 1.00 0.00 H new ATOM 361 N HIS A 24 17.479 2.280 -10.664 1.00 0.00 N ATOM 362 CA HIS A 24 17.814 1.989 -12.032 1.00 0.00 C ATOM 363 C HIS A 24 18.103 0.476 -12.103 1.00 0.00 C ATOM 364 O HIS A 24 19.015 -0.019 -11.432 1.00 0.00 O ATOM 365 CB HIS A 24 19.065 2.775 -12.492 1.00 0.00 C ATOM 366 CG HIS A 24 19.398 2.610 -13.952 1.00 0.00 C ATOM 367 ND1 HIS A 24 20.057 1.525 -14.492 1.00 0.00 N ATOM 368 CD2 HIS A 24 19.123 3.433 -15.001 1.00 0.00 C ATOM 369 CE1 HIS A 24 20.147 1.746 -15.828 1.00 0.00 C ATOM 370 NE2 HIS A 24 19.595 2.891 -16.183 1.00 0.00 N ATOM 0 H HIS A 24 18.290 2.513 -10.091 1.00 0.00 H new ATOM 0 HA HIS A 24 16.993 2.281 -12.686 1.00 0.00 H new ATOM 0 HB2 HIS A 24 18.911 3.834 -12.284 1.00 0.00 H new ATOM 0 HB3 HIS A 24 19.920 2.454 -11.898 1.00 0.00 H new ATOM 0 HD2 HIS A 24 18.607 4.379 -14.921 1.00 0.00 H new ATOM 0 HE1 HIS A 24 20.616 1.063 -16.521 1.00 0.00 H new ATOM 0 HE2 HIS A 24 19.531 3.288 -17.120 1.00 0.00 H new HETATM 378 N NH2 A 25 17.299 -0.257 -12.932 1.00 0.00 N TER 381 NH2 A 25