USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 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 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.0936 K(o=-0.094,f=-1) USER MOD Single : A 1 ASN N :NH3+ -165:sc= -0.0206 (180deg=-0.278) USER MOD Single : A 5 SER OG : rot 180:sc= 0.0699 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0565 (180deg=-0.535) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 9.609 5.428 3.721 1.00 0.00 N ATOM 2 CA ASN A 1 8.869 6.676 3.575 1.00 0.00 C ATOM 3 C ASN A 1 8.367 6.834 2.143 1.00 0.00 C ATOM 4 O ASN A 1 7.326 7.447 1.903 1.00 0.00 O ATOM 5 CB ASN A 1 9.765 7.862 3.935 1.00 0.00 C ATOM 6 CG ASN A 1 8.994 8.869 4.783 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.770 8.955 4.691 1.00 0.00 O ATOM 8 ND2 ASN A 1 9.646 9.641 5.611 1.00 0.00 N ATOM 0 H1 ASN A 1 9.724 5.208 4.731 1.00 0.00 H new ATOM 0 H2 ASN A 1 9.086 4.658 3.257 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.546 5.526 3.280 1.00 0.00 H new ATOM 0 HA ASN A 1 8.014 6.650 4.250 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.641 7.512 4.481 1.00 0.00 H new ATOM 0 HB3 ASN A 1 10.126 8.343 3.026 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.140 10.317 6.183 1.00 0.00 H new ATOM 0 HD22 ASN A 1 10.661 9.568 5.685 1.00 0.00 H new ATOM 15 N LEU A 2 9.116 6.278 1.194 1.00 0.00 N ATOM 16 CA LEU A 2 8.743 6.361 -0.214 1.00 0.00 C ATOM 17 C LEU A 2 8.157 5.031 -0.680 1.00 0.00 C ATOM 18 O LEU A 2 8.757 3.975 -0.482 1.00 0.00 O ATOM 19 CB LEU A 2 9.970 6.716 -1.068 1.00 0.00 C ATOM 20 CG LEU A 2 9.576 6.830 -2.553 1.00 0.00 C ATOM 21 CD1 LEU A 2 8.544 7.946 -2.734 1.00 0.00 C ATOM 22 CD2 LEU A 2 10.819 7.154 -3.391 1.00 0.00 C ATOM 0 H LEU A 2 9.981 5.768 1.374 1.00 0.00 H new ATOM 0 HA LEU A 2 7.992 7.142 -0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.399 7.658 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.739 5.953 -0.947 1.00 0.00 H new ATOM 0 HG LEU A 2 9.147 5.883 -2.880 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.270 8.021 -3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.656 7.720 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.970 8.893 -2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.539 7.234 -4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.247 8.099 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.555 6.359 -3.272 1.00 0.00 H new ATOM 34 N CYS A 3 6.985 5.094 -1.299 1.00 0.00 N ATOM 35 CA CYS A 3 6.326 3.889 -1.789 1.00 0.00 C ATOM 36 C CYS A 3 6.749 3.598 -3.228 1.00 0.00 C ATOM 37 O CYS A 3 5.915 3.304 -4.083 1.00 0.00 O ATOM 38 CB CYS A 3 4.807 4.067 -1.730 1.00 0.00 C ATOM 39 SG CYS A 3 4.309 4.451 -0.034 1.00 0.00 S ATOM 0 H CYS A 3 6.474 5.959 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 3 6.620 3.051 -1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.498 4.868 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.310 3.158 -2.069 1.00 0.00 H new ATOM 44 N ALA A 4 8.053 3.686 -3.488 1.00 0.00 N ATOM 45 CA ALA A 4 8.581 3.428 -4.826 1.00 0.00 C ATOM 46 C ALA A 4 8.561 1.933 -5.132 1.00 0.00 C ATOM 47 O ALA A 4 8.720 1.521 -6.281 1.00 0.00 O ATOM 48 CB ALA A 4 10.015 3.954 -4.937 1.00 0.00 C ATOM 0 H ALA A 4 8.759 3.932 -2.794 1.00 0.00 H new ATOM 0 HA ALA A 4 7.949 3.945 -5.548 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.399 3.756 -5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.024 5.028 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.644 3.453 -4.202 1.00 0.00 H new ATOM 54 N SER A 5 8.373 1.126 -4.093 1.00 0.00 N ATOM 55 CA SER A 5 8.341 -0.324 -4.256 1.00 0.00 C ATOM 56 C SER A 5 6.906 -0.838 -4.236 1.00 0.00 C ATOM 57 O SER A 5 6.138 -0.524 -3.326 1.00 0.00 O ATOM 58 CB SER A 5 9.136 -0.990 -3.133 1.00 0.00 C ATOM 59 OG SER A 5 8.984 -2.401 -3.224 1.00 0.00 O ATOM 0 H SER A 5 8.241 1.448 -3.134 1.00 0.00 H new ATOM 0 HA SER A 5 8.788 -0.571 -5.219 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.189 -0.720 -3.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.785 -0.636 -2.164 1.00 0.00 H new ATOM 0 HG SER A 5 9.494 -2.832 -2.506 1.00 0.00 H new ATOM 65 N LEU A 6 6.554 -1.628 -5.246 1.00 0.00 N ATOM 66 CA LEU A 6 5.210 -2.189 -5.342 1.00 0.00 C ATOM 67 C LEU A 6 4.901 -3.043 -4.120 1.00 0.00 C ATOM 68 O LEU A 6 3.743 -3.345 -3.834 1.00 0.00 O ATOM 69 CB LEU A 6 5.089 -3.040 -6.610 1.00 0.00 C ATOM 70 CG LEU A 6 6.119 -4.173 -6.569 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.434 -5.489 -6.188 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.767 -4.319 -7.947 1.00 0.00 C ATOM 0 H LEU A 6 7.178 -1.894 -6.007 1.00 0.00 H new ATOM 0 HA LEU A 6 4.494 -1.368 -5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.083 -3.452 -6.689 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.250 -2.421 -7.492 1.00 0.00 H new ATOM 0 HG LEU A 6 6.881 -3.938 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.173 -6.290 -6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.973 -5.388 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.668 -5.727 -6.926 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.501 -5.125 -7.921 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.001 -4.550 -8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.262 -3.386 -8.217 1.00 0.00 H new ATOM 84 N ARG A 7 5.946 -3.432 -3.400 1.00 0.00 N ATOM 85 CA ARG A 7 5.776 -4.253 -2.209 1.00 0.00 C ATOM 86 C ARG A 7 4.928 -3.516 -1.181 1.00 0.00 C ATOM 87 O ARG A 7 4.092 -4.114 -0.506 1.00 0.00 O ATOM 88 CB ARG A 7 7.140 -4.588 -1.603 1.00 0.00 C ATOM 89 CG ARG A 7 6.967 -5.603 -0.471 1.00 0.00 C ATOM 90 CD ARG A 7 8.343 -6.076 0.006 1.00 0.00 C ATOM 91 NE ARG A 7 9.027 -6.799 -1.062 1.00 0.00 N ATOM 92 CZ ARG A 7 10.281 -7.218 -0.916 1.00 0.00 C ATOM 93 NH1 ARG A 7 10.922 -6.987 0.197 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.872 -7.859 -1.887 1.00 0.00 N ATOM 0 H ARG A 7 6.914 -3.194 -3.618 1.00 0.00 H new ATOM 0 HA ARG A 7 5.272 -5.177 -2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.800 -4.993 -2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.612 -3.682 -1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.419 -5.151 0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.378 -6.453 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.942 -5.220 0.317 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.232 -6.721 0.878 1.00 0.00 H new ATOM 0 HE ARG A 7 8.535 -6.986 -1.935 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.461 -6.485 0.956 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.884 -7.309 0.308 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.372 -8.039 -2.758 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.834 -8.180 -1.775 1.00 0.00 H new ATOM 108 N ALA A 8 5.155 -2.215 -1.056 1.00 0.00 N ATOM 109 CA ALA A 8 4.407 -1.416 -0.098 1.00 0.00 C ATOM 110 C ALA A 8 2.912 -1.450 -0.411 1.00 0.00 C ATOM 111 O ALA A 8 2.087 -1.727 0.458 1.00 0.00 O ATOM 112 CB ALA A 8 4.904 0.028 -0.155 1.00 0.00 C ATOM 0 H ALA A 8 5.844 -1.696 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 8 4.561 -1.829 0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.347 0.633 0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.965 0.058 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.754 0.425 -1.159 1.00 0.00 H new ATOM 118 N ARG A 9 2.566 -1.202 -1.659 1.00 0.00 N ATOM 119 CA ARG A 9 1.164 -1.205 -2.050 1.00 0.00 C ATOM 120 C ARG A 9 0.540 -2.561 -1.762 1.00 0.00 C ATOM 121 O ARG A 9 -0.621 -2.651 -1.366 1.00 0.00 O ATOM 122 CB ARG A 9 1.029 -0.876 -3.540 1.00 0.00 C ATOM 123 CG ARG A 9 1.380 0.597 -3.768 1.00 0.00 C ATOM 124 CD ARG A 9 1.335 0.910 -5.264 1.00 0.00 C ATOM 125 NE ARG A 9 2.414 0.220 -5.959 1.00 0.00 N ATOM 126 CZ ARG A 9 2.541 0.299 -7.280 1.00 0.00 C ATOM 127 NH1 ARG A 9 1.698 1.013 -7.976 1.00 0.00 N ATOM 128 NH2 ARG A 9 3.510 -0.333 -7.882 1.00 0.00 N ATOM 0 H ARG A 9 3.223 -0.998 -2.412 1.00 0.00 H new ATOM 0 HA ARG A 9 0.641 -0.445 -1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.690 -1.514 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.012 -1.076 -3.877 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.678 1.236 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.373 0.810 -3.371 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.374 0.605 -5.677 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.422 1.985 -5.420 1.00 0.00 H new ATOM 0 HE ARG A 9 3.083 -0.333 -5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.942 1.511 -7.506 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.796 1.073 -8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.171 -0.889 -7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.607 -0.272 -8.896 1.00 0.00 H new ATOM 142 N HIS A 10 1.318 -3.612 -1.957 1.00 0.00 N ATOM 143 CA HIS A 10 0.833 -4.959 -1.714 1.00 0.00 C ATOM 144 C HIS A 10 0.404 -5.126 -0.263 1.00 0.00 C ATOM 145 O HIS A 10 -0.634 -5.730 0.016 1.00 0.00 O ATOM 146 CB HIS A 10 1.933 -5.975 -2.021 1.00 0.00 C ATOM 147 CG HIS A 10 1.399 -7.366 -1.819 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.498 -7.946 -2.699 1.00 0.00 N ATOM 149 CD2 HIS A 10 1.628 -8.307 -0.844 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.221 -9.182 -2.242 1.00 0.00 C ATOM 151 NE2 HIS A 10 0.884 -9.454 -1.115 1.00 0.00 N ATOM 0 H HIS A 10 2.284 -3.559 -2.281 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.025 -5.129 -2.364 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.280 -5.852 -3.047 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.792 -5.805 -1.371 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.285 -8.177 0.004 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.455 -9.870 -2.728 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.853 -10.316 -0.570 1.00 0.00 H new ATOM 160 N THR A 11 1.214 -4.606 0.656 1.00 0.00 N ATOM 161 CA THR A 11 0.912 -4.728 2.079 1.00 0.00 C ATOM 162 C THR A 11 0.708 -3.374 2.734 1.00 0.00 C ATOM 163 O THR A 11 -0.343 -3.110 3.313 1.00 0.00 O ATOM 164 CB THR A 11 2.065 -5.434 2.796 1.00 0.00 C ATOM 165 OG1 THR A 11 2.252 -6.728 2.246 1.00 0.00 O ATOM 166 CG2 THR A 11 1.752 -5.552 4.293 1.00 0.00 C ATOM 0 H THR A 11 2.075 -4.102 0.444 1.00 0.00 H new ATOM 0 HA THR A 11 -0.011 -5.302 2.162 1.00 0.00 H new ATOM 0 HB THR A 11 2.977 -4.851 2.664 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.992 -7.175 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.576 -6.055 4.798 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.620 -4.556 4.717 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.837 -6.128 4.429 1.00 0.00 H new ATOM 174 N ILE A 12 1.732 -2.530 2.673 1.00 0.00 N ATOM 175 CA ILE A 12 1.655 -1.225 3.315 1.00 0.00 C ATOM 176 C ILE A 12 0.373 -0.497 2.885 1.00 0.00 C ATOM 177 O ILE A 12 0.250 -0.087 1.730 1.00 0.00 O ATOM 178 CB ILE A 12 2.890 -0.384 2.946 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.180 -1.106 3.382 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.824 0.986 3.611 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.399 -1.014 4.905 1.00 0.00 C ATOM 0 H ILE A 12 2.612 -2.722 2.193 1.00 0.00 H new ATOM 0 HA ILE A 12 1.632 -1.365 4.396 1.00 0.00 H new ATOM 0 HB ILE A 12 2.900 -0.253 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.129 -2.153 3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.034 -0.669 2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.706 1.566 3.338 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.928 1.510 3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.791 0.864 4.694 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.318 -1.535 5.173 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.476 0.033 5.199 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.557 -1.475 5.422 1.00 0.00 H new ATOM 193 N PRO A 13 -0.589 -0.323 3.778 1.00 0.00 N ATOM 194 CA PRO A 13 -1.862 0.374 3.434 1.00 0.00 C ATOM 195 C PRO A 13 -1.681 1.886 3.352 1.00 0.00 C ATOM 196 O PRO A 13 -2.443 2.574 2.689 1.00 0.00 O ATOM 197 CB PRO A 13 -2.814 -0.024 4.563 1.00 0.00 C ATOM 198 CG PRO A 13 -1.941 -0.285 5.743 1.00 0.00 C ATOM 199 CD PRO A 13 -0.586 -0.755 5.197 1.00 0.00 C ATOM 0 HA PRO A 13 -2.238 0.090 2.451 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.530 0.771 4.772 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.390 -0.910 4.297 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.824 0.617 6.344 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.382 -1.044 6.389 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.241 -0.306 5.747 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.477 -1.836 5.283 1.00 0.00 H new ATOM 207 N GLN A 14 -0.650 2.389 4.014 1.00 0.00 N ATOM 208 CA GLN A 14 -0.369 3.815 4.000 1.00 0.00 C ATOM 209 C GLN A 14 -0.071 4.299 2.584 1.00 0.00 C ATOM 210 O GLN A 14 -0.445 5.408 2.203 1.00 0.00 O ATOM 211 CB GLN A 14 0.811 4.125 4.922 1.00 0.00 C ATOM 212 CG GLN A 14 1.117 5.619 4.862 1.00 0.00 C ATOM 213 CD GLN A 14 2.103 5.996 5.960 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.750 6.720 6.893 1.00 0.00 O ATOM 215 NE2 GLN A 14 3.321 5.536 5.909 1.00 0.00 N ATOM 0 H GLN A 14 0.003 1.833 4.565 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.253 4.342 4.360 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.576 3.831 5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.686 3.550 4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.532 5.874 3.887 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.197 6.192 4.977 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.608 4.937 5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.987 5.775 6.643 1.00 0.00 H new ATOM 224 N CYS A 15 0.609 3.461 1.814 1.00 0.00 N ATOM 225 CA CYS A 15 0.969 3.803 0.445 1.00 0.00 C ATOM 226 C CYS A 15 -0.280 4.004 -0.416 1.00 0.00 C ATOM 227 O CYS A 15 -0.188 4.453 -1.559 1.00 0.00 O ATOM 228 CB CYS A 15 1.845 2.698 -0.152 1.00 0.00 C ATOM 229 SG CYS A 15 3.474 2.739 0.637 1.00 0.00 S ATOM 0 H CYS A 15 0.923 2.538 2.115 1.00 0.00 H new ATOM 0 HA CYS A 15 1.527 4.739 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.378 1.725 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.945 2.838 -1.228 1.00 0.00 H new ATOM 234 N ARG A 16 -1.445 3.672 0.135 1.00 0.00 N ATOM 235 CA ARG A 16 -2.688 3.830 -0.609 1.00 0.00 C ATOM 236 C ARG A 16 -2.886 5.291 -1.003 1.00 0.00 C ATOM 237 O ARG A 16 -3.447 5.589 -2.059 1.00 0.00 O ATOM 238 CB ARG A 16 -3.876 3.374 0.249 1.00 0.00 C ATOM 239 CG ARG A 16 -4.129 4.381 1.380 1.00 0.00 C ATOM 240 CD ARG A 16 -5.142 3.802 2.375 1.00 0.00 C ATOM 241 NE ARG A 16 -5.370 4.742 3.466 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.233 5.745 3.338 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.891 5.901 2.224 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.417 6.576 4.327 1.00 0.00 N ATOM 0 H ARG A 16 -1.553 3.298 1.078 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.632 3.218 -1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.768 3.281 -0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.674 2.388 0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.194 4.610 1.891 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.505 5.318 0.968 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.082 3.590 1.866 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.773 2.856 2.771 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.859 4.628 4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.744 5.253 1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.553 6.671 2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.899 6.456 5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.079 7.346 4.230 1.00 0.00 H new ATOM 258 N LYS A 17 -2.424 6.198 -0.146 1.00 0.00 N ATOM 259 CA LYS A 17 -2.561 7.626 -0.415 1.00 0.00 C ATOM 260 C LYS A 17 -1.777 8.018 -1.662 1.00 0.00 C ATOM 261 O LYS A 17 -2.242 8.819 -2.473 1.00 0.00 O ATOM 262 CB LYS A 17 -2.064 8.443 0.781 1.00 0.00 C ATOM 263 CG LYS A 17 -3.026 8.268 1.959 1.00 0.00 C ATOM 264 CD LYS A 17 -2.535 9.098 3.148 1.00 0.00 C ATOM 265 CE LYS A 17 -3.481 8.902 4.335 1.00 0.00 C ATOM 266 NZ LYS A 17 -4.840 9.397 3.974 1.00 0.00 N ATOM 0 H LYS A 17 -1.956 5.973 0.732 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.617 7.838 -0.582 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.063 8.119 1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.993 9.496 0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.030 8.582 1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.089 7.216 2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.524 8.797 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.491 10.152 2.875 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.527 7.847 4.607 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.106 9.440 5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.400 9.535 4.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.757 10.301 3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.312 8.700 3.364 1.00 0.00 H new ATOM 280 N PHE A 18 -0.588 7.443 -1.811 1.00 0.00 N ATOM 281 CA PHE A 18 0.250 7.735 -2.967 1.00 0.00 C ATOM 282 C PHE A 18 -0.429 7.262 -4.247 1.00 0.00 C ATOM 283 O PHE A 18 -0.367 7.931 -5.278 1.00 0.00 O ATOM 284 CB PHE A 18 1.606 7.045 -2.817 1.00 0.00 C ATOM 285 CG PHE A 18 2.473 7.852 -1.884 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.354 7.694 -0.498 1.00 0.00 C ATOM 287 CD2 PHE A 18 3.394 8.765 -2.408 1.00 0.00 C ATOM 288 CE1 PHE A 18 3.159 8.449 0.363 1.00 0.00 C ATOM 289 CE2 PHE A 18 4.200 9.518 -1.548 1.00 0.00 C ATOM 290 CZ PHE A 18 4.080 9.361 -0.163 1.00 0.00 C ATOM 0 H PHE A 18 -0.186 6.777 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 18 0.400 8.813 -3.025 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.473 6.036 -2.427 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.088 6.950 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.642 6.990 -0.093 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.483 8.889 -3.477 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.069 8.327 1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.914 10.220 -1.953 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.700 9.945 0.501 1.00 0.00 H new ATOM 300 N GLY A 19 -1.077 6.104 -4.170 1.00 0.00 N ATOM 301 CA GLY A 19 -1.770 5.549 -5.328 1.00 0.00 C ATOM 302 C GLY A 19 -2.664 4.381 -4.923 1.00 0.00 C ATOM 303 O GLY A 19 -2.548 3.849 -3.820 1.00 0.00 O ATOM 0 H GLY A 19 -1.137 5.535 -3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.372 6.324 -5.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.041 5.215 -6.066 1.00 0.00 H new ATOM 307 N ARG A 20 -3.557 3.987 -5.827 1.00 0.00 N ATOM 308 CA ARG A 20 -4.466 2.879 -5.558 1.00 0.00 C ATOM 309 C ARG A 20 -4.742 2.090 -6.834 1.00 0.00 C ATOM 310 O ARG A 20 -5.002 2.669 -7.890 1.00 0.00 O ATOM 311 CB ARG A 20 -5.783 3.410 -4.983 1.00 0.00 C ATOM 312 CG ARG A 20 -6.721 2.238 -4.674 1.00 0.00 C ATOM 313 CD ARG A 20 -7.972 2.757 -3.966 1.00 0.00 C ATOM 314 NE ARG A 20 -8.903 1.662 -3.721 1.00 0.00 N ATOM 315 CZ ARG A 20 -8.746 0.846 -2.682 1.00 0.00 C ATOM 316 NH1 ARG A 20 -7.747 1.019 -1.862 1.00 0.00 N ATOM 317 NH2 ARG A 20 -9.591 -0.128 -2.485 1.00 0.00 N ATOM 0 H ARG A 20 -3.670 4.416 -6.746 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.996 2.216 -4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.590 3.983 -4.076 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.255 4.088 -5.694 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.998 1.728 -5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.212 1.507 -4.046 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.696 3.227 -3.022 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.452 3.523 -4.575 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.688 1.519 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.086 1.780 -2.017 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.627 0.393 -1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.372 -0.264 -3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.471 -0.754 -1.689 1.00 0.00 H new ATOM 331 N ARG A 21 -4.686 0.767 -6.730 1.00 0.00 N ATOM 332 CA ARG A 21 -4.936 -0.092 -7.881 1.00 0.00 C ATOM 333 C ARG A 21 -4.186 0.422 -9.107 1.00 0.00 C ATOM 334 O ARG A 21 -4.478 0.028 -10.235 1.00 0.00 O ATOM 335 CB ARG A 21 -6.437 -0.137 -8.179 1.00 0.00 C ATOM 336 CG ARG A 21 -7.098 -1.229 -7.333 1.00 0.00 C ATOM 337 CD ARG A 21 -7.054 -2.561 -8.086 1.00 0.00 C ATOM 338 NE ARG A 21 -7.602 -3.627 -7.254 1.00 0.00 N ATOM 339 CZ ARG A 21 -7.736 -4.862 -7.722 1.00 0.00 C ATOM 340 NH1 ARG A 21 -7.381 -5.137 -8.947 1.00 0.00 N ATOM 341 NH2 ARG A 21 -8.224 -5.800 -6.958 1.00 0.00 N ATOM 0 H ARG A 21 -4.471 0.269 -5.866 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.581 -1.096 -7.648 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.890 0.830 -7.961 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.602 -0.334 -9.238 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.583 -1.323 -6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.131 -0.958 -7.114 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.624 -2.483 -9.012 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.027 -2.797 -8.363 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.887 -3.420 -6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.001 -4.403 -9.545 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.484 -6.086 -9.307 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.503 -5.585 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.327 -6.749 -7.318 1.00 0.00 H new TER 355 ARG A 21