USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 GLN : amide:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 1 GLN N :NH3+ 175:sc= -0.18 (180deg=-0.204) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0776 K(o=-0.078,f=-1.9) USER MOD Single : A 6 HIS : no HD1:sc= -0.0837 X(o=-0.084,f=-0.017) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.216 USER MOD Single : A 20 HIS : no HD1:sc= -0.52 K(o=-0.52,f=-1.6) USER MOD Single : A 21 SER OG : rot 80:sc= 0.436 USER MOD Single : A 25 THR OG1 : rot -42:sc= 0.183 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 3.933 0.249 -1.618 1.00 12.14 N ATOM 2 CA GLN A 1 2.508 -0.002 -1.801 1.00 42.24 C ATOM 3 C GLN A 1 1.897 1.011 -2.764 1.00 70.23 C ATOM 4 O GLN A 1 0.680 1.052 -2.947 1.00 2.23 O ATOM 5 CB GLN A 1 1.782 0.052 -0.457 1.00 15.45 C ATOM 6 CG GLN A 1 0.448 -0.677 -0.456 1.00 31.23 C ATOM 7 CD GLN A 1 0.585 -2.144 -0.096 1.00 42.43 C ATOM 8 OE1 GLN A 1 0.399 -2.532 1.057 1.00 34.02 O ATOM 9 NE2 GLN A 1 0.913 -2.967 -1.085 1.00 30.52 N ATOM 0 H1 GLN A 1 4.309 -0.398 -0.896 1.00 12.14 H new ATOM 0 H2 GLN A 1 4.431 0.092 -2.517 1.00 12.14 H new ATOM 0 H3 GLN A 1 4.076 1.232 -1.311 1.00 12.14 H new ATOM 0 HA GLN A 1 2.392 -0.998 -2.228 1.00 42.24 H new ATOM 0 HB2 GLN A 1 2.424 -0.381 0.311 1.00 15.45 H new ATOM 0 HB3 GLN A 1 1.617 1.094 -0.184 1.00 15.45 H new ATOM 0 HG2 GLN A 1 -0.225 -0.194 0.253 1.00 31.23 H new ATOM 0 HG3 GLN A 1 -0.010 -0.590 -1.441 1.00 31.23 H new ATOM 0 HE21 GLN A 1 1.058 -2.601 -2.026 1.00 30.52 H new ATOM 0 HE22 GLN A 1 1.020 -3.965 -0.904 1.00 30.52 H new ATOM 18 N ARG A 2 2.749 1.826 -3.378 1.00 30.25 N ATOM 19 CA ARG A 2 2.292 2.840 -4.321 1.00 22.55 C ATOM 20 C ARG A 2 1.945 2.212 -5.667 1.00 41.05 C ATOM 21 O ARG A 2 0.942 2.564 -6.288 1.00 10.54 O ATOM 22 CB ARG A 2 3.366 3.913 -4.508 1.00 13.25 C ATOM 23 CG ARG A 2 4.018 4.356 -3.208 1.00 33.43 C ATOM 24 CD ARG A 2 5.476 4.732 -3.416 1.00 41.30 C ATOM 25 NE ARG A 2 6.192 4.870 -2.150 1.00 51.55 N ATOM 26 CZ ARG A 2 6.072 5.923 -1.350 1.00 1.54 C ATOM 27 NH1 ARG A 2 5.269 6.925 -1.681 1.00 74.32 N ATOM 28 NH2 ARG A 2 6.756 5.976 -0.214 1.00 45.21 N ATOM 0 H ARG A 2 3.759 1.804 -3.239 1.00 30.25 H new ATOM 0 HA ARG A 2 1.393 3.303 -3.913 1.00 22.55 H new ATOM 0 HB2 ARG A 2 4.136 3.531 -5.179 1.00 13.25 H new ATOM 0 HB3 ARG A 2 2.920 4.780 -4.995 1.00 13.25 H new ATOM 0 HG2 ARG A 2 3.476 5.209 -2.800 1.00 33.43 H new ATOM 0 HG3 ARG A 2 3.949 3.554 -2.473 1.00 33.43 H new ATOM 0 HD2 ARG A 2 5.963 3.972 -4.027 1.00 41.30 H new ATOM 0 HD3 ARG A 2 5.533 5.670 -3.969 1.00 41.30 H new ATOM 0 HE ARG A 2 6.818 4.117 -1.865 1.00 51.55 H new ATOM 0 HH11 ARG A 2 4.741 6.889 -2.553 1.00 74.32 H new ATOM 0 HH12 ARG A 2 5.180 7.732 -1.064 1.00 74.32 H new ATOM 0 HH21 ARG A 2 7.375 5.207 0.045 1.00 45.21 H new ATOM 0 HH22 ARG A 2 6.663 6.785 0.400 1.00 45.21 H new ATOM 42 N SER A 3 2.782 1.281 -6.114 1.00 21.11 N ATOM 43 CA SER A 3 2.566 0.607 -7.389 1.00 44.32 C ATOM 44 C SER A 3 1.220 -0.110 -7.404 1.00 22.45 C ATOM 45 O SER A 3 0.511 -0.103 -8.409 1.00 24.10 O ATOM 46 CB SER A 3 3.693 -0.392 -7.659 1.00 51.01 C ATOM 47 OG SER A 3 3.676 -0.827 -9.008 1.00 20.55 O ATOM 0 H SER A 3 3.616 0.976 -5.612 1.00 21.11 H new ATOM 0 HA SER A 3 2.564 1.362 -8.175 1.00 44.32 H new ATOM 0 HB2 SER A 3 4.654 0.070 -7.435 1.00 51.01 H new ATOM 0 HB3 SER A 3 3.589 -1.250 -6.995 1.00 51.01 H new ATOM 0 HG SER A 3 4.406 -1.463 -9.156 1.00 20.55 H new ATOM 53 N ASN A 4 0.875 -0.730 -6.279 1.00 61.05 N ATOM 54 CA ASN A 4 -0.386 -1.454 -6.162 1.00 3.33 C ATOM 55 C ASN A 4 -1.537 -0.496 -5.870 1.00 32.43 C ATOM 56 O ASN A 4 -2.704 -0.831 -6.074 1.00 32.55 O ATOM 57 CB ASN A 4 -0.291 -2.508 -5.057 1.00 13.11 C ATOM 58 CG ASN A 4 0.774 -3.549 -5.341 1.00 21.14 C ATOM 59 OD1 ASN A 4 1.468 -3.482 -6.355 1.00 64.41 O ATOM 60 ND2 ASN A 4 0.908 -4.518 -4.443 1.00 33.50 N ATOM 0 H ASN A 4 1.450 -0.745 -5.437 1.00 61.05 H new ATOM 0 HA ASN A 4 -0.582 -1.950 -7.112 1.00 3.33 H new ATOM 0 HB2 ASN A 4 -0.072 -2.017 -4.109 1.00 13.11 H new ATOM 0 HB3 ASN A 4 -1.257 -3.001 -4.945 1.00 13.11 H new ATOM 0 HD21 ASN A 4 1.609 -5.247 -4.580 1.00 33.50 H new ATOM 0 HD22 ASN A 4 0.310 -4.534 -3.617 1.00 33.50 H new ATOM 67 N PHE A 5 -1.200 0.697 -5.392 1.00 35.15 N ATOM 68 CA PHE A 5 -2.206 1.703 -5.071 1.00 2.41 C ATOM 69 C PHE A 5 -2.927 2.173 -6.331 1.00 62.21 C ATOM 70 O PHE A 5 -4.137 2.399 -6.320 1.00 33.03 O ATOM 71 CB PHE A 5 -1.557 2.897 -4.367 1.00 21.24 C ATOM 72 CG PHE A 5 -2.550 3.875 -3.806 1.00 63.33 C ATOM 73 CD1 PHE A 5 -3.588 3.441 -2.998 1.00 54.21 C ATOM 74 CD2 PHE A 5 -2.444 5.227 -4.087 1.00 52.34 C ATOM 75 CE1 PHE A 5 -4.504 4.339 -2.482 1.00 23.00 C ATOM 76 CE2 PHE A 5 -3.356 6.130 -3.574 1.00 34.23 C ATOM 77 CZ PHE A 5 -4.387 5.685 -2.769 1.00 61.01 C ATOM 0 H PHE A 5 -0.239 0.991 -5.218 1.00 35.15 H new ATOM 0 HA PHE A 5 -2.937 1.249 -4.403 1.00 2.41 H new ATOM 0 HB2 PHE A 5 -0.923 2.532 -3.559 1.00 21.24 H new ATOM 0 HB3 PHE A 5 -0.907 3.415 -5.072 1.00 21.24 H new ATOM 0 HD1 PHE A 5 -3.683 2.390 -2.769 1.00 54.21 H new ATOM 0 HD2 PHE A 5 -1.639 5.580 -4.715 1.00 52.34 H new ATOM 0 HE1 PHE A 5 -5.310 3.988 -1.855 1.00 23.00 H new ATOM 0 HE2 PHE A 5 -3.263 7.182 -3.802 1.00 34.23 H new ATOM 0 HZ PHE A 5 -5.100 6.388 -2.365 1.00 61.01 H new ATOM 87 N HIS A 6 -2.174 2.318 -7.417 1.00 71.31 N ATOM 88 CA HIS A 6 -2.740 2.760 -8.686 1.00 54.14 C ATOM 89 C HIS A 6 -3.860 1.827 -9.137 1.00 31.45 C ATOM 90 O HIS A 6 -4.995 2.245 -9.366 1.00 72.31 O ATOM 91 CB HIS A 6 -1.653 2.826 -9.759 1.00 61.51 C ATOM 92 CG HIS A 6 -1.037 4.183 -9.905 1.00 65.32 C ATOM 93 ND1 HIS A 6 0.326 4.394 -9.905 1.00 40.43 N ATOM 94 CD2 HIS A 6 -1.605 5.401 -10.058 1.00 52.44 C ATOM 95 CE1 HIS A 6 0.569 5.685 -10.050 1.00 72.24 C ATOM 96 NE2 HIS A 6 -0.586 6.318 -10.146 1.00 74.01 N ATOM 0 H HIS A 6 -1.171 2.136 -7.443 1.00 71.31 H new ATOM 0 HA HIS A 6 -3.158 3.756 -8.541 1.00 54.14 H new ATOM 0 HB2 HIS A 6 -0.872 2.105 -9.518 1.00 61.51 H new ATOM 0 HB3 HIS A 6 -2.080 2.525 -10.716 1.00 61.51 H new ATOM 0 HD2 HIS A 6 -2.663 5.613 -10.103 1.00 52.44 H new ATOM 0 HE1 HIS A 6 1.546 6.144 -10.084 1.00 72.24 H new ATOM 0 HE2 HIS A 6 -0.703 7.324 -10.266 1.00 74.01 H new ATOM 104 N PRO A 7 -3.535 0.532 -9.267 1.00 73.21 N ATOM 105 CA PRO A 7 -4.500 -0.487 -9.691 1.00 62.40 C ATOM 106 C PRO A 7 -5.560 -0.759 -8.629 1.00 71.44 C ATOM 107 O PRO A 7 -6.659 -1.222 -8.939 1.00 21.11 O ATOM 108 CB PRO A 7 -3.631 -1.729 -9.909 1.00 51.35 C ATOM 109 CG PRO A 7 -2.445 -1.521 -9.032 1.00 15.42 C ATOM 110 CD PRO A 7 -2.202 -0.037 -9.010 1.00 45.03 C ATOM 0 HA PRO A 7 -5.057 -0.178 -10.576 1.00 62.40 H new ATOM 0 HB2 PRO A 7 -4.167 -2.639 -9.640 1.00 51.35 H new ATOM 0 HB3 PRO A 7 -3.338 -1.828 -10.954 1.00 51.35 H new ATOM 0 HG2 PRO A 7 -2.631 -1.901 -8.027 1.00 15.42 H new ATOM 0 HG3 PRO A 7 -1.576 -2.053 -9.418 1.00 15.42 H new ATOM 0 HD2 PRO A 7 -1.804 0.291 -8.050 1.00 45.03 H new ATOM 0 HD3 PRO A 7 -1.483 0.264 -9.772 1.00 45.03 H new ATOM 118 N LEU A 8 -5.225 -0.469 -7.377 1.00 62.12 N ATOM 119 CA LEU A 8 -6.149 -0.682 -6.269 1.00 10.12 C ATOM 120 C LEU A 8 -7.139 0.473 -6.156 1.00 74.32 C ATOM 121 O LEU A 8 -8.239 0.311 -5.628 1.00 1.04 O ATOM 122 CB LEU A 8 -5.377 -0.836 -4.957 1.00 63.14 C ATOM 123 CG LEU A 8 -6.218 -1.113 -3.711 1.00 75.13 C ATOM 124 CD1 LEU A 8 -6.774 0.184 -3.143 1.00 63.31 C ATOM 125 CD2 LEU A 8 -7.346 -2.082 -4.034 1.00 74.22 C ATOM 0 H LEU A 8 -4.320 -0.086 -7.104 1.00 62.12 H new ATOM 0 HA LEU A 8 -6.707 -1.598 -6.465 1.00 10.12 H new ATOM 0 HB2 LEU A 8 -4.660 -1.648 -5.074 1.00 63.14 H new ATOM 0 HB3 LEU A 8 -4.803 0.075 -4.788 1.00 63.14 H new ATOM 0 HG LEU A 8 -5.577 -1.570 -2.958 1.00 75.13 H new ATOM 0 HD11 LEU A 8 -7.370 -0.033 -2.257 1.00 63.31 H new ATOM 0 HD12 LEU A 8 -5.951 0.846 -2.874 1.00 63.31 H new ATOM 0 HD13 LEU A 8 -7.400 0.670 -3.891 1.00 63.31 H new ATOM 0 HD21 LEU A 8 -7.934 -2.268 -3.136 1.00 74.22 H new ATOM 0 HD22 LEU A 8 -7.986 -1.652 -4.804 1.00 74.22 H new ATOM 0 HD23 LEU A 8 -6.927 -3.022 -4.394 1.00 74.22 H new ATOM 137 N ALA A 9 -6.742 1.637 -6.659 1.00 13.24 N ATOM 138 CA ALA A 9 -7.596 2.818 -6.618 1.00 74.33 C ATOM 139 C ALA A 9 -8.902 2.577 -7.369 1.00 65.23 C ATOM 140 O ALA A 9 -9.973 2.978 -6.916 1.00 3.23 O ATOM 141 CB ALA A 9 -6.865 4.019 -7.199 1.00 63.44 C ATOM 0 H ALA A 9 -5.835 1.788 -7.100 1.00 13.24 H new ATOM 0 HA ALA A 9 -7.839 3.024 -5.576 1.00 74.33 H new ATOM 0 HB1 ALA A 9 -7.515 4.893 -7.162 1.00 63.44 H new ATOM 0 HB2 ALA A 9 -5.963 4.212 -6.618 1.00 63.44 H new ATOM 0 HB3 ALA A 9 -6.592 3.813 -8.234 1.00 63.44 H new ATOM 147 N ALA A 10 -8.804 1.920 -8.520 1.00 61.24 N ATOM 148 CA ALA A 10 -9.977 1.625 -9.333 1.00 72.44 C ATOM 149 C ALA A 10 -10.945 0.710 -8.590 1.00 5.04 C ATOM 150 O ALA A 10 -12.155 0.931 -8.601 1.00 75.42 O ATOM 151 CB ALA A 10 -9.560 0.993 -10.653 1.00 65.11 C ATOM 0 H ALA A 10 -7.924 1.582 -8.910 1.00 61.24 H new ATOM 0 HA ALA A 10 -10.490 2.564 -9.538 1.00 72.44 H new ATOM 0 HB1 ALA A 10 -10.447 0.778 -11.250 1.00 65.11 H new ATOM 0 HB2 ALA A 10 -8.914 1.681 -11.198 1.00 65.11 H new ATOM 0 HB3 ALA A 10 -9.020 0.066 -10.458 1.00 65.11 H new ATOM 157 N SER A 11 -10.402 -0.318 -7.944 1.00 52.42 N ATOM 158 CA SER A 11 -11.218 -1.269 -7.199 1.00 13.34 C ATOM 159 C SER A 11 -11.933 -0.580 -6.040 1.00 1.02 C ATOM 160 O SER A 11 -13.127 -0.784 -5.822 1.00 74.34 O ATOM 161 CB SER A 11 -10.351 -2.413 -6.670 1.00 51.21 C ATOM 162 OG SER A 11 -9.818 -3.182 -7.734 1.00 43.11 O ATOM 0 H SER A 11 -9.401 -0.513 -7.922 1.00 52.42 H new ATOM 0 HA SER A 11 -11.969 -1.675 -7.877 1.00 13.34 H new ATOM 0 HB2 SER A 11 -9.538 -2.009 -6.067 1.00 51.21 H new ATOM 0 HB3 SER A 11 -10.945 -3.052 -6.017 1.00 51.21 H new ATOM 0 HG SER A 11 -9.266 -3.906 -7.370 1.00 43.11 H new ATOM 168 N PHE A 12 -11.193 0.237 -5.298 1.00 45.33 N ATOM 169 CA PHE A 12 -11.754 0.956 -4.160 1.00 44.45 C ATOM 170 C PHE A 12 -12.696 2.062 -4.627 1.00 0.20 C ATOM 171 O PHE A 12 -13.622 2.446 -3.911 1.00 45.23 O ATOM 172 CB PHE A 12 -10.634 1.552 -3.304 1.00 52.23 C ATOM 173 CG PHE A 12 -10.117 0.611 -2.255 1.00 24.24 C ATOM 174 CD1 PHE A 12 -10.025 -0.748 -2.509 1.00 25.22 C ATOM 175 CD2 PHE A 12 -9.722 1.085 -1.014 1.00 63.21 C ATOM 176 CE1 PHE A 12 -9.549 -1.617 -1.544 1.00 53.43 C ATOM 177 CE2 PHE A 12 -9.245 0.221 -0.046 1.00 12.23 C ATOM 178 CZ PHE A 12 -9.158 -1.131 -0.312 1.00 30.22 C ATOM 0 H PHE A 12 -10.203 0.418 -5.464 1.00 45.33 H new ATOM 0 HA PHE A 12 -12.324 0.247 -3.559 1.00 44.45 H new ATOM 0 HB2 PHE A 12 -9.810 1.848 -3.953 1.00 52.23 H new ATOM 0 HB3 PHE A 12 -11.000 2.457 -2.820 1.00 52.23 H new ATOM 0 HD1 PHE A 12 -10.328 -1.133 -3.471 1.00 25.22 H new ATOM 0 HD2 PHE A 12 -9.788 2.142 -0.801 1.00 63.21 H new ATOM 0 HE1 PHE A 12 -9.483 -2.674 -1.754 1.00 53.43 H new ATOM 0 HE2 PHE A 12 -8.941 0.603 0.917 1.00 12.23 H new ATOM 0 HZ PHE A 12 -8.785 -1.808 0.442 1.00 30.22 H new ATOM 188 N ILE A 13 -12.453 2.570 -5.831 1.00 22.34 N ATOM 189 CA ILE A 13 -13.279 3.631 -6.393 1.00 32.50 C ATOM 190 C ILE A 13 -14.615 3.084 -6.885 1.00 13.33 C ATOM 191 O ILE A 13 -15.660 3.707 -6.696 1.00 53.44 O ATOM 192 CB ILE A 13 -12.567 4.340 -7.560 1.00 11.45 C ATOM 193 CG1 ILE A 13 -11.588 5.388 -7.026 1.00 40.31 C ATOM 194 CG2 ILE A 13 -13.585 4.984 -8.489 1.00 33.30 C ATOM 195 CD1 ILE A 13 -12.261 6.522 -6.284 1.00 20.41 C ATOM 0 H ILE A 13 -11.691 2.264 -6.436 1.00 22.34 H new ATOM 0 HA ILE A 13 -13.455 4.351 -5.594 1.00 32.50 H new ATOM 0 HB ILE A 13 -12.004 3.599 -8.128 1.00 11.45 H new ATOM 0 HG12 ILE A 13 -10.875 4.901 -6.360 1.00 40.31 H new ATOM 0 HG13 ILE A 13 -11.017 5.798 -7.859 1.00 40.31 H new ATOM 0 HG21 ILE A 13 -13.066 5.481 -9.309 1.00 33.30 H new ATOM 0 HG22 ILE A 13 -14.247 4.217 -8.891 1.00 33.30 H new ATOM 0 HG23 ILE A 13 -14.172 5.716 -7.934 1.00 33.30 H new ATOM 0 HD11 ILE A 13 -11.506 7.226 -5.934 1.00 20.41 H new ATOM 0 HD12 ILE A 13 -12.953 7.034 -6.952 1.00 20.41 H new ATOM 0 HD13 ILE A 13 -12.809 6.124 -5.430 1.00 20.41 H new ATOM 207 N VAL A 14 -14.575 1.914 -7.515 1.00 5.53 N ATOM 208 CA VAL A 14 -15.782 1.282 -8.031 1.00 73.22 C ATOM 209 C VAL A 14 -16.657 0.759 -6.897 1.00 40.31 C ATOM 210 O VAL A 14 -17.858 0.553 -7.071 1.00 12.14 O ATOM 211 CB VAL A 14 -15.444 0.118 -8.982 1.00 24.14 C ATOM 212 CG1 VAL A 14 -16.715 -0.545 -9.488 1.00 73.05 C ATOM 213 CG2 VAL A 14 -14.590 0.609 -10.141 1.00 62.40 C ATOM 0 H VAL A 14 -13.719 1.385 -7.680 1.00 5.53 H new ATOM 0 HA VAL A 14 -16.327 2.047 -8.584 1.00 73.22 H new ATOM 0 HB VAL A 14 -14.871 -0.626 -8.429 1.00 24.14 H new ATOM 0 HG11 VAL A 14 -16.456 -1.365 -10.158 1.00 73.05 H new ATOM 0 HG12 VAL A 14 -17.284 -0.933 -8.643 1.00 73.05 H new ATOM 0 HG13 VAL A 14 -17.318 0.187 -10.026 1.00 73.05 H new ATOM 0 HG21 VAL A 14 -14.360 -0.226 -10.803 1.00 62.40 H new ATOM 0 HG22 VAL A 14 -15.134 1.373 -10.696 1.00 62.40 H new ATOM 0 HG23 VAL A 14 -13.662 1.032 -9.756 1.00 62.40 H new ATOM 223 N ARG A 15 -16.047 0.548 -5.736 1.00 24.33 N ATOM 224 CA ARG A 15 -16.770 0.048 -4.572 1.00 43.54 C ATOM 225 C ARG A 15 -17.505 1.181 -3.862 1.00 54.13 C ATOM 226 O ARG A 15 -18.631 1.006 -3.394 1.00 21.01 O ATOM 227 CB ARG A 15 -15.806 -0.636 -3.601 1.00 41.22 C ATOM 228 CG ARG A 15 -15.634 0.109 -2.288 1.00 11.24 C ATOM 229 CD ARG A 15 -14.679 -0.619 -1.355 1.00 32.42 C ATOM 230 NE ARG A 15 -15.389 -1.378 -0.329 1.00 20.52 N ATOM 231 CZ ARG A 15 -15.879 -0.836 0.780 1.00 3.52 C ATOM 232 NH1 ARG A 15 -15.737 0.463 1.005 1.00 5.40 N ATOM 233 NH2 ARG A 15 -16.513 -1.592 1.667 1.00 64.21 N ATOM 0 H ARG A 15 -15.054 0.715 -5.576 1.00 24.33 H new ATOM 0 HA ARG A 15 -17.505 -0.680 -4.917 1.00 43.54 H new ATOM 0 HB2 ARG A 15 -16.167 -1.643 -3.393 1.00 41.22 H new ATOM 0 HB3 ARG A 15 -14.833 -0.739 -4.081 1.00 41.22 H new ATOM 0 HG2 ARG A 15 -15.258 1.113 -2.485 1.00 11.24 H new ATOM 0 HG3 ARG A 15 -16.603 0.222 -1.803 1.00 11.24 H new ATOM 0 HD2 ARG A 15 -14.050 -1.294 -1.935 1.00 32.42 H new ATOM 0 HD3 ARG A 15 -14.017 0.104 -0.878 1.00 32.42 H new ATOM 0 HE ARG A 15 -15.516 -2.380 -0.472 1.00 20.52 H new ATOM 0 HH11 ARG A 15 -15.251 1.048 0.326 1.00 5.40 H new ATOM 0 HH12 ARG A 15 -16.114 0.877 1.857 1.00 5.40 H new ATOM 0 HH21 ARG A 15 -16.625 -2.592 1.498 1.00 64.21 H new ATOM 0 HH22 ARG A 15 -16.889 -1.174 2.518 1.00 64.21 H new ATOM 247 N CYS A 16 -16.862 2.341 -3.786 1.00 73.11 N ATOM 248 CA CYS A 16 -17.455 3.502 -3.132 1.00 2.21 C ATOM 249 C CYS A 16 -18.345 4.275 -4.099 1.00 14.42 C ATOM 250 O CYS A 16 -19.372 4.829 -3.706 1.00 21.44 O ATOM 251 CB CYS A 16 -16.360 4.419 -2.584 1.00 21.41 C ATOM 252 SG CYS A 16 -15.280 3.632 -1.366 1.00 20.13 S ATOM 0 H CYS A 16 -15.931 2.502 -4.169 1.00 73.11 H new ATOM 0 HA CYS A 16 -18.070 3.148 -2.305 1.00 2.21 H new ATOM 0 HB2 CYS A 16 -15.752 4.778 -3.415 1.00 21.41 H new ATOM 0 HB3 CYS A 16 -16.827 5.293 -2.129 1.00 21.41 H new ATOM 0 HG CYS A 16 -14.339 2.978 -1.979 1.00 20.13 H new ATOM 258 N ALA A 17 -17.944 4.311 -5.365 1.00 71.33 N ATOM 259 CA ALA A 17 -18.706 5.016 -6.389 1.00 22.14 C ATOM 260 C ALA A 17 -20.093 4.406 -6.558 1.00 70.25 C ATOM 261 O ALA A 17 -21.075 5.119 -6.762 1.00 54.53 O ATOM 262 CB ALA A 17 -17.954 4.999 -7.711 1.00 52.14 C ATOM 0 H ALA A 17 -17.095 3.860 -5.707 1.00 71.33 H new ATOM 0 HA ALA A 17 -18.830 6.050 -6.068 1.00 22.14 H new ATOM 0 HB1 ALA A 17 -18.534 5.529 -8.466 1.00 52.14 H new ATOM 0 HB2 ALA A 17 -16.988 5.488 -7.586 1.00 52.14 H new ATOM 0 HB3 ALA A 17 -17.800 3.968 -8.029 1.00 52.14 H new ATOM 268 N PHE A 18 -20.166 3.082 -6.474 1.00 34.41 N ATOM 269 CA PHE A 18 -21.434 2.375 -6.620 1.00 43.30 C ATOM 270 C PHE A 18 -22.305 2.559 -5.381 1.00 22.03 C ATOM 271 O PHE A 18 -23.523 2.702 -5.482 1.00 3.32 O ATOM 272 CB PHE A 18 -21.186 0.886 -6.867 1.00 32.30 C ATOM 273 CG PHE A 18 -22.332 0.192 -7.547 1.00 11.14 C ATOM 274 CD1 PHE A 18 -23.518 -0.040 -6.870 1.00 34.25 C ATOM 275 CD2 PHE A 18 -22.223 -0.228 -8.862 1.00 43.14 C ATOM 276 CE1 PHE A 18 -24.575 -0.678 -7.492 1.00 40.11 C ATOM 277 CE2 PHE A 18 -23.276 -0.866 -9.490 1.00 40.53 C ATOM 278 CZ PHE A 18 -24.453 -1.092 -8.804 1.00 11.11 C ATOM 0 H PHE A 18 -19.363 2.477 -6.306 1.00 34.41 H new ATOM 0 HA PHE A 18 -21.960 2.796 -7.477 1.00 43.30 H new ATOM 0 HB2 PHE A 18 -20.289 0.771 -7.476 1.00 32.30 H new ATOM 0 HB3 PHE A 18 -20.989 0.396 -5.914 1.00 32.30 H new ATOM 0 HD1 PHE A 18 -23.618 0.281 -5.844 1.00 34.25 H new ATOM 0 HD2 PHE A 18 -21.305 -0.055 -9.403 1.00 43.14 H new ATOM 0 HE1 PHE A 18 -25.494 -0.852 -6.953 1.00 40.11 H new ATOM 0 HE2 PHE A 18 -23.178 -1.188 -10.516 1.00 40.53 H new ATOM 0 HZ PHE A 18 -25.277 -1.592 -9.292 1.00 11.11 H new ATOM 288 N GLU A 19 -21.670 2.553 -4.212 1.00 74.25 N ATOM 289 CA GLU A 19 -22.388 2.717 -2.954 1.00 4.24 C ATOM 290 C GLU A 19 -22.728 4.184 -2.709 1.00 51.51 C ATOM 291 O GLU A 19 -23.702 4.502 -2.026 1.00 75.11 O ATOM 292 CB GLU A 19 -21.553 2.175 -1.791 1.00 53.31 C ATOM 293 CG GLU A 19 -22.028 2.650 -0.428 1.00 34.41 C ATOM 294 CD GLU A 19 -21.859 1.595 0.648 1.00 3.04 C ATOM 295 OE1 GLU A 19 -20.737 1.468 1.182 1.00 65.12 O ATOM 296 OE2 GLU A 19 -22.847 0.897 0.957 1.00 0.11 O ATOM 0 H GLU A 19 -20.662 2.437 -4.111 1.00 74.25 H new ATOM 0 HA GLU A 19 -23.318 2.152 -3.019 1.00 4.24 H new ATOM 0 HB2 GLU A 19 -21.576 1.086 -1.815 1.00 53.31 H new ATOM 0 HB3 GLU A 19 -20.514 2.475 -1.929 1.00 53.31 H new ATOM 0 HG2 GLU A 19 -21.473 3.544 -0.145 1.00 34.41 H new ATOM 0 HG3 GLU A 19 -23.078 2.934 -0.492 1.00 34.41 H new ATOM 303 N HIS A 20 -21.918 5.076 -3.271 1.00 62.44 N ATOM 304 CA HIS A 20 -22.132 6.510 -3.115 1.00 34.10 C ATOM 305 C HIS A 20 -23.364 6.963 -3.894 1.00 4.12 C ATOM 306 O HIS A 20 -24.101 7.844 -3.451 1.00 45.11 O ATOM 307 CB HIS A 20 -20.902 7.285 -3.587 1.00 11.53 C ATOM 308 CG HIS A 20 -20.992 8.760 -3.339 1.00 31.22 C ATOM 309 ND1 HIS A 20 -21.866 9.585 -4.015 1.00 33.43 N ATOM 310 CD2 HIS A 20 -20.312 9.557 -2.482 1.00 21.53 C ATOM 311 CE1 HIS A 20 -21.719 10.825 -3.585 1.00 43.23 C ATOM 312 NE2 HIS A 20 -20.782 10.835 -2.654 1.00 43.24 N ATOM 0 H HIS A 20 -21.107 4.830 -3.839 1.00 62.44 H new ATOM 0 HA HIS A 20 -22.297 6.715 -2.057 1.00 34.10 H new ATOM 0 HB2 HIS A 20 -20.020 6.893 -3.081 1.00 11.53 H new ATOM 0 HB3 HIS A 20 -20.761 7.112 -4.654 1.00 11.53 H new ATOM 0 HD2 HIS A 20 -19.543 9.245 -1.791 1.00 21.53 H new ATOM 0 HE1 HIS A 20 -22.271 11.685 -3.935 1.00 43.23 H new ATOM 0 HE2 HIS A 20 -20.460 11.659 -2.146 1.00 43.24 H new ATOM 320 N SER A 21 -23.579 6.356 -5.056 1.00 73.52 N ATOM 321 CA SER A 21 -24.719 6.700 -5.899 1.00 25.12 C ATOM 322 C SER A 21 -25.971 5.954 -5.450 1.00 15.22 C ATOM 323 O SER A 21 -27.082 6.480 -5.530 1.00 21.32 O ATOM 324 CB SER A 21 -24.414 6.374 -7.362 1.00 53.03 C ATOM 325 OG SER A 21 -23.205 6.983 -7.780 1.00 25.25 O ATOM 0 H SER A 21 -22.979 5.624 -5.436 1.00 73.52 H new ATOM 0 HA SER A 21 -24.901 7.770 -5.803 1.00 25.12 H new ATOM 0 HB2 SER A 21 -24.344 5.294 -7.490 1.00 53.03 H new ATOM 0 HB3 SER A 21 -25.234 6.717 -7.993 1.00 53.03 H new ATOM 0 HG SER A 21 -22.445 6.446 -7.473 1.00 25.25 H new ATOM 331 N ARG A 22 -25.784 4.726 -4.977 1.00 51.23 N ATOM 332 CA ARG A 22 -26.898 3.907 -4.516 1.00 73.34 C ATOM 333 C ARG A 22 -27.684 4.623 -3.422 1.00 53.44 C ATOM 334 O ARG A 22 -28.915 4.598 -3.410 1.00 71.13 O ATOM 335 CB ARG A 22 -26.389 2.562 -3.995 1.00 64.23 C ATOM 336 CG ARG A 22 -27.397 1.433 -4.134 1.00 12.24 C ATOM 337 CD ARG A 22 -26.901 0.158 -3.471 1.00 23.13 C ATOM 338 NE ARG A 22 -27.912 -0.896 -3.485 1.00 2.23 N ATOM 339 CZ ARG A 22 -28.979 -0.901 -2.693 1.00 64.21 C ATOM 340 NH1 ARG A 22 -29.172 0.086 -1.830 1.00 15.14 N ATOM 341 NH2 ARG A 22 -29.854 -1.895 -2.765 1.00 34.42 N ATOM 0 H ARG A 22 -24.871 4.277 -4.903 1.00 51.23 H new ATOM 0 HA ARG A 22 -27.562 3.734 -5.363 1.00 73.34 H new ATOM 0 HB2 ARG A 22 -25.480 2.294 -4.533 1.00 64.23 H new ATOM 0 HB3 ARG A 22 -26.118 2.668 -2.945 1.00 64.23 H new ATOM 0 HG2 ARG A 22 -28.344 1.733 -3.686 1.00 12.24 H new ATOM 0 HG3 ARG A 22 -27.590 1.244 -5.190 1.00 12.24 H new ATOM 0 HD2 ARG A 22 -26.005 -0.192 -3.984 1.00 23.13 H new ATOM 0 HD3 ARG A 22 -26.615 0.373 -2.441 1.00 23.13 H new ATOM 0 HE ARG A 22 -27.793 -1.670 -4.138 1.00 2.23 H new ATOM 0 HH11 ARG A 22 -28.501 0.852 -1.773 1.00 15.14 H new ATOM 0 HH12 ARG A 22 -29.992 0.080 -1.223 1.00 15.14 H new ATOM 0 HH21 ARG A 22 -29.708 -2.656 -3.428 1.00 34.42 H new ATOM 0 HH22 ARG A 22 -30.673 -1.899 -2.157 1.00 34.42 H new ATOM 355 N ARG A 23 -26.965 5.261 -2.505 1.00 44.31 N ATOM 356 CA ARG A 23 -27.594 5.983 -1.406 1.00 53.32 C ATOM 357 C ARG A 23 -28.540 7.059 -1.933 1.00 65.02 C ATOM 358 O ARG A 23 -29.517 7.417 -1.276 1.00 53.23 O ATOM 359 CB ARG A 23 -26.530 6.619 -0.509 1.00 53.15 C ATOM 360 CG ARG A 23 -27.035 7.815 0.281 1.00 54.11 C ATOM 361 CD ARG A 23 -26.281 7.976 1.591 1.00 21.34 C ATOM 362 NE ARG A 23 -26.679 9.184 2.308 1.00 52.53 N ATOM 363 CZ ARG A 23 -26.349 10.411 1.919 1.00 11.24 C ATOM 364 NH1 ARG A 23 -25.620 10.591 0.827 1.00 64.51 N ATOM 365 NH2 ARG A 23 -26.750 11.462 2.624 1.00 25.32 N ATOM 0 H ARG A 23 -25.945 5.293 -2.501 1.00 44.31 H new ATOM 0 HA ARG A 23 -28.173 5.269 -0.820 1.00 53.32 H new ATOM 0 HB2 ARG A 23 -26.156 5.867 0.186 1.00 53.15 H new ATOM 0 HB3 ARG A 23 -25.687 6.931 -1.125 1.00 53.15 H new ATOM 0 HG2 ARG A 23 -26.925 8.720 -0.317 1.00 54.11 H new ATOM 0 HG3 ARG A 23 -28.099 7.695 0.485 1.00 54.11 H new ATOM 0 HD2 ARG A 23 -26.460 7.105 2.221 1.00 21.34 H new ATOM 0 HD3 ARG A 23 -25.210 8.010 1.391 1.00 21.34 H new ATOM 0 HE ARG A 23 -27.241 9.080 3.153 1.00 52.53 H new ATOM 0 HH11 ARG A 23 -25.310 9.786 0.282 1.00 64.51 H new ATOM 0 HH12 ARG A 23 -25.369 11.534 0.531 1.00 64.51 H new ATOM 0 HH21 ARG A 23 -27.312 11.328 3.465 1.00 25.32 H new ATOM 0 HH22 ARG A 23 -26.496 12.404 2.325 1.00 25.32 H new ATOM 379 N PHE A 24 -28.241 7.571 -3.123 1.00 23.33 N ATOM 380 CA PHE A 24 -29.063 8.607 -3.738 1.00 25.44 C ATOM 381 C PHE A 24 -30.273 7.996 -4.439 1.00 4.14 C ATOM 382 O PHE A 24 -31.377 8.538 -4.382 1.00 41.34 O ATOM 383 CB PHE A 24 -28.235 9.417 -4.737 1.00 52.33 C ATOM 384 CG PHE A 24 -28.898 10.695 -5.168 1.00 30.45 C ATOM 385 CD1 PHE A 24 -29.979 10.672 -6.034 1.00 63.14 C ATOM 386 CD2 PHE A 24 -28.441 11.918 -4.705 1.00 22.13 C ATOM 387 CE1 PHE A 24 -30.590 11.846 -6.432 1.00 62.14 C ATOM 388 CE2 PHE A 24 -29.048 13.095 -5.099 1.00 13.31 C ATOM 389 CZ PHE A 24 -30.125 13.059 -5.963 1.00 61.12 C ATOM 0 H PHE A 24 -27.436 7.285 -3.680 1.00 23.33 H new ATOM 0 HA PHE A 24 -29.419 9.270 -2.950 1.00 25.44 H new ATOM 0 HB2 PHE A 24 -27.269 9.651 -4.291 1.00 52.33 H new ATOM 0 HB3 PHE A 24 -28.040 8.804 -5.617 1.00 52.33 H new ATOM 0 HD1 PHE A 24 -30.348 9.726 -6.402 1.00 63.14 H new ATOM 0 HD2 PHE A 24 -27.600 11.952 -4.028 1.00 22.13 H new ATOM 0 HE1 PHE A 24 -31.431 11.815 -7.109 1.00 62.14 H new ATOM 0 HE2 PHE A 24 -28.681 14.042 -4.732 1.00 13.31 H new ATOM 0 HZ PHE A 24 -30.602 13.977 -6.271 1.00 61.12 H new ATOM 399 N THR A 25 -30.057 6.863 -5.100 1.00 43.32 N ATOM 400 CA THR A 25 -31.127 6.179 -5.814 1.00 14.01 C ATOM 401 C THR A 25 -31.884 5.230 -4.892 1.00 22.23 C ATOM 402 O THR A 25 -32.826 4.558 -5.313 1.00 0.01 O ATOM 403 CB THR A 25 -30.583 5.384 -7.016 1.00 21.14 C ATOM 404 OG1 THR A 25 -31.644 5.095 -7.933 1.00 45.32 O ATOM 405 CG2 THR A 25 -29.935 4.086 -6.557 1.00 11.11 C ATOM 0 H THR A 25 -29.150 6.400 -5.155 1.00 43.32 H new ATOM 0 HA THR A 25 -31.808 6.950 -6.176 1.00 14.01 H new ATOM 0 HB THR A 25 -29.828 5.992 -7.515 1.00 21.14 H new ATOM 0 HG1 THR A 25 -32.442 4.823 -7.434 1.00 45.32 H new ATOM 0 HG21 THR A 25 -29.558 3.541 -7.423 1.00 11.11 H new ATOM 0 HG22 THR A 25 -29.109 4.310 -5.882 1.00 11.11 H new ATOM 0 HG23 THR A 25 -30.673 3.475 -6.037 1.00 11.11 H new TER 413 THR A 25