USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 18 ASN : amide:sc= -0.385 K(o=1,f=-6.5!) USER MOD Set 1.2: A 21 TYR OH : rot 179:sc= 1.39 USER MOD Single : A 1 GLY N :NH3+ -156:sc= -3.09! (180deg=-4.26!) USER MOD Single : A 2 ASN : amide:sc= -0.176 K(o=-0.18,f=-0.75) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.14 X(o=-1.1,f=-1.1) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.782 K(o=-0.78,f=-0.26) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.077 10.703 2.701 1.00 1.00 N ATOM 2 CA GLY A 1 6.489 9.309 2.710 1.00 1.00 C ATOM 3 C GLY A 1 6.733 8.818 4.138 1.00 1.00 C ATOM 4 O GLY A 1 7.117 7.668 4.346 1.00 1.00 O ATOM 0 H1 GLY A 1 5.541 10.901 1.832 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.476 10.893 3.529 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.918 11.314 2.736 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.721 8.696 2.237 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.398 9.191 2.121 1.00 1.00 H new ATOM 10 N ASN A 2 6.501 9.715 5.086 1.00 1.00 N ATOM 11 CA ASN A 2 6.691 9.387 6.488 1.00 1.00 C ATOM 12 C ASN A 2 5.515 8.536 6.973 1.00 1.00 C ATOM 13 O ASN A 2 5.528 8.035 8.096 1.00 1.00 O ATOM 14 CB ASN A 2 6.744 10.652 7.347 1.00 1.00 C ATOM 15 CG ASN A 2 5.466 11.477 7.187 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.309 12.252 6.258 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.564 11.269 8.142 1.00 1.00 N ATOM 0 H ASN A 2 6.183 10.668 4.910 1.00 1.00 H new ATOM 0 HA ASN A 2 7.633 8.846 6.583 1.00 1.00 H new ATOM 0 HB2 ASN A 2 6.877 10.380 8.394 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.607 11.253 7.062 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.677 11.773 8.124 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.759 10.606 8.892 1.00 1.00 H new ATOM 24 N ASP A 3 4.527 8.398 6.101 1.00 1.00 N ATOM 25 CA ASP A 3 3.346 7.615 6.425 1.00 1.00 C ATOM 26 C ASP A 3 3.166 6.514 5.379 1.00 1.00 C ATOM 27 O ASP A 3 3.514 6.697 4.214 1.00 1.00 O ATOM 28 CB ASP A 3 2.089 8.487 6.415 1.00 1.00 C ATOM 29 CG ASP A 3 2.005 9.513 7.547 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.205 9.095 8.708 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.742 10.692 7.225 1.00 1.00 O ATOM 0 H ASP A 3 4.520 8.815 5.170 1.00 1.00 H new ATOM 0 HA ASP A 3 3.484 7.192 7.420 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.038 9.014 5.462 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.215 7.838 6.467 1.00 1.00 H new ATOM 36 N TYR A 4 2.623 5.394 5.833 1.00 1.00 N ATOM 37 CA TYR A 4 2.393 4.262 4.951 1.00 1.00 C ATOM 38 C TYR A 4 1.567 3.181 5.651 1.00 1.00 C ATOM 39 O TYR A 4 0.881 3.457 6.633 1.00 1.00 O ATOM 40 CB TYR A 4 3.775 3.697 4.620 1.00 1.00 C ATOM 41 CG TYR A 4 4.749 3.704 5.799 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.685 2.708 6.753 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.693 4.705 5.910 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.602 2.714 7.863 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.610 4.711 7.021 1.00 1.00 C ATOM 46 CZ TYR A 4 6.519 3.715 7.943 1.00 1.00 C ATOM 47 OH TYR A 4 7.384 3.721 8.991 1.00 1.00 O ATOM 0 H TYR A 4 2.336 5.246 6.800 1.00 1.00 H new ATOM 0 HA TYR A 4 1.845 4.574 4.062 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.662 2.674 4.262 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.206 4.275 3.802 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.947 1.924 6.667 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.744 5.484 5.164 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.562 1.940 8.616 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.353 5.489 7.120 1.00 1.00 H new ATOM 0 HH TYR A 4 7.982 4.494 8.917 1.00 1.00 H new ATOM 57 N GLU A 5 1.661 1.972 5.117 1.00 1.00 N ATOM 58 CA GLU A 5 0.932 0.847 5.678 1.00 1.00 C ATOM 59 C GLU A 5 1.397 -0.461 5.035 1.00 1.00 C ATOM 60 O GLU A 5 0.687 -1.041 4.215 1.00 1.00 O ATOM 61 CB GLU A 5 -0.577 1.034 5.510 1.00 1.00 C ATOM 62 CG GLU A 5 -1.229 1.444 6.832 1.00 1.00 C ATOM 63 CD GLU A 5 -1.780 0.224 7.573 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.983 -0.713 7.796 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.986 0.255 7.900 1.00 1.00 O ATOM 0 H GLU A 5 2.231 1.747 4.302 1.00 1.00 H new ATOM 0 HA GLU A 5 1.143 0.799 6.746 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.771 1.794 4.754 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.024 0.107 5.152 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.498 1.955 7.459 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.035 2.152 6.640 1.00 1.00 H new ATOM 72 N ASP A 6 2.587 -0.888 5.432 1.00 1.00 N ATOM 73 CA ASP A 6 3.156 -2.117 4.905 1.00 1.00 C ATOM 74 C ASP A 6 2.428 -3.314 5.519 1.00 1.00 C ATOM 75 O ASP A 6 2.660 -3.659 6.677 1.00 1.00 O ATOM 76 CB ASP A 6 4.640 -2.233 5.258 1.00 1.00 C ATOM 77 CG ASP A 6 5.577 -1.380 4.400 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.429 -1.446 3.161 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.420 -0.682 5.004 1.00 1.00 O ATOM 0 H ASP A 6 3.173 -0.405 6.113 1.00 1.00 H new ATOM 0 HA ASP A 6 3.044 -2.103 3.821 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.773 -1.953 6.303 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.939 -3.277 5.168 1.00 1.00 H new ATOM 84 N ARG A 7 1.563 -3.916 4.716 1.00 1.00 N ATOM 85 CA ARG A 7 0.801 -5.068 5.166 1.00 1.00 C ATOM 86 C ARG A 7 0.188 -5.800 3.970 1.00 1.00 C ATOM 87 O ARG A 7 0.635 -6.887 3.607 1.00 1.00 O ATOM 88 CB ARG A 7 -0.316 -4.649 6.125 1.00 1.00 C ATOM 89 CG ARG A 7 -0.071 -5.207 7.528 1.00 1.00 C ATOM 90 CD ARG A 7 -1.000 -4.548 8.550 1.00 1.00 C ATOM 91 NE ARG A 7 -0.461 -3.228 8.947 1.00 1.00 N ATOM 92 CZ ARG A 7 0.476 -3.052 9.889 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.999 -4.112 10.521 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.891 -1.816 10.199 1.00 1.00 N ATOM 0 H ARG A 7 1.373 -3.627 3.756 1.00 1.00 H new ATOM 0 HA ARG A 7 1.486 -5.733 5.692 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.375 -3.561 6.167 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.275 -5.006 5.750 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.231 -6.285 7.528 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.967 -5.039 7.814 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.997 -4.430 8.125 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.101 -5.187 9.427 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.825 -2.401 8.474 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.684 -5.053 10.285 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.712 -3.978 11.238 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.494 -1.009 9.718 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.604 -1.682 10.916 1.00 1.00 H new ATOM 108 N TYR A 8 -0.825 -5.173 3.389 1.00 1.00 N ATOM 109 CA TYR A 8 -1.503 -5.751 2.242 1.00 1.00 C ATOM 110 C TYR A 8 -0.607 -6.764 1.527 1.00 1.00 C ATOM 111 O TYR A 8 0.379 -6.389 0.895 1.00 1.00 O ATOM 112 CB TYR A 8 -1.793 -4.587 1.293 1.00 1.00 C ATOM 113 CG TYR A 8 -3.257 -4.486 0.859 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.820 -5.487 0.094 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.014 -3.395 1.234 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.198 -5.392 -0.314 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.392 -3.301 0.826 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.916 -4.304 0.072 1.00 1.00 C ATOM 119 OH TYR A 8 -7.217 -4.215 -0.313 1.00 1.00 O ATOM 0 H TYR A 8 -1.192 -4.271 3.692 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.408 -6.272 2.555 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.504 -3.655 1.779 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.168 -4.691 0.406 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.228 -6.341 -0.199 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.573 -2.612 1.833 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.651 -6.168 -0.913 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -5.996 -2.453 1.113 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.605 -3.386 0.036 1.00 1.00 H new ATOM 129 N TYR A 9 -0.980 -8.029 1.653 1.00 1.00 N ATOM 130 CA TYR A 9 -0.222 -9.099 1.028 1.00 1.00 C ATOM 131 C TYR A 9 0.132 -8.748 -0.419 1.00 1.00 C ATOM 132 O TYR A 9 -0.746 -8.679 -1.277 1.00 1.00 O ATOM 133 CB TYR A 9 -1.139 -10.324 1.032 1.00 1.00 C ATOM 134 CG TYR A 9 -2.619 -9.993 1.229 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.098 -9.691 2.488 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.477 -9.995 0.147 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.491 -9.380 2.673 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.870 -9.683 0.333 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.309 -9.391 1.586 1.00 1.00 C ATOM 140 OH TYR A 9 -6.625 -9.097 1.761 1.00 1.00 O ATOM 0 H TYR A 9 -1.798 -8.337 2.179 1.00 1.00 H new ATOM 0 HA TYR A 9 0.710 -9.272 1.565 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.019 -10.858 0.089 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.820 -11.001 1.824 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.427 -9.688 3.334 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.103 -10.231 -0.838 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.878 -9.143 3.653 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.552 -9.681 -0.505 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.088 -9.142 0.898 1.00 1.00 H new ATOM 150 N ARG A 10 1.420 -8.534 -0.644 1.00 1.00 N ATOM 151 CA ARG A 10 1.901 -8.191 -1.972 1.00 1.00 C ATOM 152 C ARG A 10 2.117 -9.458 -2.801 1.00 1.00 C ATOM 153 O ARG A 10 3.107 -10.165 -2.616 1.00 1.00 O ATOM 154 CB ARG A 10 3.213 -7.409 -1.897 1.00 1.00 C ATOM 155 CG ARG A 10 2.993 -6.026 -1.281 1.00 1.00 C ATOM 156 CD ARG A 10 3.328 -6.031 0.212 1.00 1.00 C ATOM 157 NE ARG A 10 3.765 -4.682 0.638 1.00 1.00 N ATOM 158 CZ ARG A 10 2.940 -3.635 0.778 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.648 -3.750 0.443 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.408 -2.473 1.254 1.00 1.00 N ATOM 0 H ARG A 10 2.145 -8.591 0.071 1.00 1.00 H new ATOM 0 HA ARG A 10 1.145 -7.566 -2.448 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.938 -7.965 -1.302 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.635 -7.303 -2.896 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.615 -5.292 -1.794 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.956 -5.721 -1.424 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.455 -6.338 0.788 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.115 -6.758 0.414 1.00 1.00 H new ATOM 0 HE ARG A 10 4.755 -4.541 0.837 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.292 -4.635 0.081 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.021 -2.953 0.550 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.392 -2.386 1.510 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.781 -1.676 1.361 1.00 1.00 H new ATOM 174 N GLU A 11 1.175 -9.707 -3.699 1.00 1.00 N ATOM 175 CA GLU A 11 1.250 -10.877 -4.558 1.00 1.00 C ATOM 176 C GLU A 11 1.468 -10.454 -6.012 1.00 1.00 C ATOM 177 O GLU A 11 2.489 -10.786 -6.613 1.00 1.00 O ATOM 178 CB GLU A 11 -0.006 -11.740 -4.420 1.00 1.00 C ATOM 179 CG GLU A 11 -0.894 -11.237 -3.281 1.00 1.00 C ATOM 180 CD GLU A 11 -0.456 -11.829 -1.940 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.654 -11.465 -1.495 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.240 -12.633 -1.391 1.00 1.00 O ATOM 0 H GLU A 11 0.356 -9.119 -3.850 1.00 1.00 H new ATOM 0 HA GLU A 11 2.102 -11.481 -4.244 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.566 -11.726 -5.355 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.279 -12.776 -4.234 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.849 -10.149 -3.234 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.932 -11.505 -3.479 1.00 1.00 H new ATOM 189 N ASN A 12 0.491 -9.728 -6.537 1.00 1.00 N ATOM 190 CA ASN A 12 0.563 -9.257 -7.909 1.00 1.00 C ATOM 191 C ASN A 12 -0.819 -8.775 -8.352 1.00 1.00 C ATOM 192 O ASN A 12 -1.049 -7.573 -8.483 1.00 1.00 O ATOM 193 CB ASN A 12 0.998 -10.379 -8.855 1.00 1.00 C ATOM 194 CG ASN A 12 0.496 -10.121 -10.277 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.620 -9.036 -10.820 1.00 1.00 O ATOM 196 ND2 ASN A 12 -0.075 -11.178 -10.849 1.00 1.00 N ATOM 0 H ASN A 12 -0.355 -9.455 -6.036 1.00 1.00 H new ATOM 0 HA ASN A 12 1.292 -8.448 -7.949 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.085 -10.457 -8.858 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.611 -11.333 -8.496 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.441 -11.108 -11.799 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -0.147 -12.058 -10.338 1.00 1.00 H new ATOM 203 N MET A 13 -1.705 -9.736 -8.569 1.00 1.00 N ATOM 204 CA MET A 13 -3.059 -9.424 -8.994 1.00 1.00 C ATOM 205 C MET A 13 -3.788 -8.593 -7.936 1.00 1.00 C ATOM 206 O MET A 13 -3.163 -8.069 -7.014 1.00 1.00 O ATOM 207 CB MET A 13 -3.828 -10.723 -9.241 1.00 1.00 C ATOM 208 CG MET A 13 -3.077 -11.628 -10.219 1.00 1.00 C ATOM 209 SD MET A 13 -4.139 -12.955 -10.763 1.00 1.00 S ATOM 210 CE MET A 13 -3.051 -13.769 -11.921 1.00 1.00 C ATOM 0 H MET A 13 -1.511 -10.731 -8.458 1.00 1.00 H new ATOM 0 HA MET A 13 -3.006 -8.841 -9.914 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.977 -11.247 -8.297 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.817 -10.494 -9.638 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.738 -11.048 -11.077 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.188 -12.037 -9.739 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.561 -14.628 -12.357 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.774 -13.072 -12.712 1.00 1.00 H new ATOM 0 HE3 MET A 13 -2.153 -14.105 -11.402 1.00 1.00 H new ATOM 220 N TYR A 14 -5.098 -8.496 -8.105 1.00 1.00 N ATOM 221 CA TYR A 14 -5.918 -7.737 -7.176 1.00 1.00 C ATOM 222 C TYR A 14 -5.851 -8.335 -5.769 1.00 1.00 C ATOM 223 O TYR A 14 -6.778 -9.017 -5.335 1.00 1.00 O ATOM 224 CB TYR A 14 -7.354 -7.846 -7.695 1.00 1.00 C ATOM 225 CG TYR A 14 -8.372 -7.043 -6.882 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.977 -6.392 -5.731 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.685 -6.969 -7.301 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.935 -5.637 -4.966 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.643 -6.214 -6.536 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.221 -5.585 -5.406 1.00 1.00 C ATOM 231 OH TYR A 14 -11.125 -4.871 -4.684 1.00 1.00 O ATOM 0 H TYR A 14 -5.612 -8.930 -8.871 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.572 -6.705 -7.114 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.382 -7.506 -8.730 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.651 -8.895 -7.695 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.949 -6.449 -5.404 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.994 -7.477 -8.202 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.639 -5.124 -4.063 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.674 -6.148 -6.852 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.003 -4.921 -5.117 1.00 1.00 H new ATOM 241 N ARG A 15 -4.744 -8.058 -5.096 1.00 1.00 N ATOM 242 CA ARG A 15 -4.543 -8.560 -3.747 1.00 1.00 C ATOM 243 C ARG A 15 -4.050 -7.438 -2.831 1.00 1.00 C ATOM 244 O ARG A 15 -3.906 -7.634 -1.625 1.00 1.00 O ATOM 245 CB ARG A 15 -3.528 -9.705 -3.731 1.00 1.00 C ATOM 246 CG ARG A 15 -4.211 -11.046 -4.006 1.00 1.00 C ATOM 247 CD ARG A 15 -4.430 -11.826 -2.707 1.00 1.00 C ATOM 248 NE ARG A 15 -4.975 -13.168 -3.009 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.640 -14.282 -2.343 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.491 -14.332 -1.656 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.455 -15.346 -2.364 1.00 1.00 N ATOM 0 H ARG A 15 -3.977 -7.492 -5.459 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.501 -8.934 -3.386 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.758 -9.524 -4.481 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.028 -9.739 -2.763 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.168 -10.876 -4.498 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.601 -11.636 -4.690 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.488 -11.920 -2.166 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.117 -11.283 -2.058 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.647 -13.251 -3.771 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.871 -13.522 -1.640 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.236 -15.180 -1.149 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.330 -15.308 -2.887 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.200 -16.194 -1.857 1.00 1.00 H new ATOM 265 N TYR A 16 -3.806 -6.286 -3.438 1.00 1.00 N ATOM 266 CA TYR A 16 -3.333 -5.132 -2.692 1.00 1.00 C ATOM 267 C TYR A 16 -3.156 -3.921 -3.610 1.00 1.00 C ATOM 268 O TYR A 16 -2.808 -4.069 -4.780 1.00 1.00 O ATOM 269 CB TYR A 16 -1.969 -5.529 -2.123 1.00 1.00 C ATOM 270 CG TYR A 16 -0.781 -5.033 -2.950 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.457 -5.660 -4.136 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.035 -3.958 -2.511 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.661 -5.194 -4.915 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.083 -3.492 -3.290 1.00 1.00 C ATOM 275 CZ TYR A 16 1.376 -4.133 -4.453 1.00 1.00 C ATOM 276 OH TYR A 16 2.432 -3.692 -5.189 1.00 1.00 O ATOM 0 H TYR A 16 -3.927 -6.127 -4.438 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.047 -4.858 -1.915 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.882 -5.137 -1.110 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.919 -6.615 -2.050 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.042 -6.500 -4.480 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.290 -3.466 -1.584 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.926 -5.676 -5.845 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.675 -2.652 -2.958 1.00 1.00 H new ATOM 0 HH TYR A 16 2.848 -2.928 -4.738 1.00 1.00 H new ATOM 286 N PRO A 17 -3.412 -2.718 -3.029 1.00 1.00 N ATOM 287 CA PRO A 17 -3.285 -1.481 -3.781 1.00 1.00 C ATOM 288 C PRO A 17 -1.814 -1.111 -3.983 1.00 1.00 C ATOM 289 O PRO A 17 -1.232 -1.409 -5.025 1.00 1.00 O ATOM 290 CB PRO A 17 -4.052 -0.448 -2.972 1.00 1.00 C ATOM 291 CG PRO A 17 -4.185 -1.028 -1.574 1.00 1.00 C ATOM 292 CD PRO A 17 -3.826 -2.504 -1.645 1.00 1.00 C ATOM 0 HA PRO A 17 -3.691 -1.558 -4.790 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.521 0.504 -2.951 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.032 -0.257 -3.410 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.525 -0.508 -0.880 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.202 -0.900 -1.203 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.024 -2.751 -0.949 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.678 -3.132 -1.385 1.00 1.00 H new ATOM 300 N ASN A 18 -1.255 -0.466 -2.969 1.00 1.00 N ATOM 301 CA ASN A 18 0.137 -0.051 -3.022 1.00 1.00 C ATOM 302 C ASN A 18 0.576 0.425 -1.636 1.00 1.00 C ATOM 303 O ASN A 18 1.350 -0.251 -0.960 1.00 1.00 O ATOM 304 CB ASN A 18 0.329 1.107 -4.003 1.00 1.00 C ATOM 305 CG ASN A 18 -1.018 1.677 -4.450 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.824 2.131 -3.654 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.217 1.628 -5.764 1.00 1.00 N ATOM 0 H ASN A 18 -1.741 -0.221 -2.106 1.00 1.00 H new ATOM 0 HA ASN A 18 0.731 -0.904 -3.350 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.922 1.892 -3.533 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.889 0.762 -4.873 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.086 1.984 -6.162 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.500 1.235 -6.374 1.00 1.00 H new ATOM 314 N GLN A 19 0.061 1.584 -1.253 1.00 1.00 N ATOM 315 CA GLN A 19 0.391 2.159 0.040 1.00 1.00 C ATOM 316 C GLN A 19 1.894 2.428 0.134 1.00 1.00 C ATOM 317 O GLN A 19 2.512 2.162 1.163 1.00 1.00 O ATOM 318 CB GLN A 19 -0.076 1.249 1.178 1.00 1.00 C ATOM 319 CG GLN A 19 -1.360 0.509 0.798 1.00 1.00 C ATOM 320 CD GLN A 19 -2.281 0.352 2.009 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.358 0.921 2.080 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.800 -0.450 2.955 1.00 1.00 N ATOM 0 H GLN A 19 -0.583 2.141 -1.816 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.134 3.109 0.139 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.706 0.528 1.416 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.247 1.843 2.076 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -1.879 1.055 0.010 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.112 -0.473 0.395 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.891 -0.895 2.832 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.341 -0.620 3.803 1.00 1.00 H new ATOM 331 N VAL A 20 2.438 2.953 -0.954 1.00 1.00 N ATOM 332 CA VAL A 20 3.857 3.261 -1.007 1.00 1.00 C ATOM 333 C VAL A 20 4.059 4.586 -1.745 1.00 1.00 C ATOM 334 O VAL A 20 4.426 4.597 -2.919 1.00 1.00 O ATOM 335 CB VAL A 20 4.621 2.099 -1.645 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.815 0.956 -0.646 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.915 1.607 -2.910 1.00 1.00 C ATOM 0 H VAL A 20 1.922 3.173 -1.806 1.00 1.00 H new ATOM 0 HA VAL A 20 4.259 3.384 -0.001 1.00 1.00 H new ATOM 0 HB VAL A 20 5.607 2.464 -1.932 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.361 0.143 -1.125 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.381 1.316 0.213 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.842 0.594 -0.314 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.479 0.781 -3.343 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.910 1.268 -2.657 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.852 2.421 -3.632 1.00 1.00 H new ATOM 347 N TYR A 21 3.811 5.671 -1.026 1.00 1.00 N ATOM 348 CA TYR A 21 3.962 6.998 -1.598 1.00 1.00 C ATOM 349 C TYR A 21 3.684 8.080 -0.552 1.00 1.00 C ATOM 350 O TYR A 21 3.344 7.773 0.589 1.00 1.00 O ATOM 351 CB TYR A 21 2.916 7.099 -2.709 1.00 1.00 C ATOM 352 CG TYR A 21 1.660 6.262 -2.460 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.015 6.331 -1.242 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.172 5.438 -3.454 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.168 5.544 -1.008 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.011 4.650 -3.219 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.622 4.742 -2.008 1.00 1.00 C ATOM 358 OH TYR A 21 -1.739 3.998 -1.786 1.00 1.00 O ATOM 0 H TYR A 21 3.507 5.658 -0.053 1.00 1.00 H new ATOM 0 HA TYR A 21 4.978 7.145 -1.965 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.627 8.143 -2.827 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.369 6.785 -3.650 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.397 6.975 -0.464 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.677 5.384 -4.407 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.683 5.590 -0.060 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.404 4.001 -3.988 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.957 3.486 -2.593 1.00 1.00 H new ATOM 368 N TYR A 22 3.839 9.325 -0.979 1.00 1.00 N ATOM 369 CA TYR A 22 3.608 10.454 -0.094 1.00 1.00 C ATOM 370 C TYR A 22 2.214 11.044 -0.310 1.00 1.00 C ATOM 371 O TYR A 22 2.065 12.256 -0.458 1.00 1.00 O ATOM 372 CB TYR A 22 4.657 11.503 -0.469 1.00 1.00 C ATOM 373 CG TYR A 22 4.939 11.593 -1.970 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.895 11.727 -2.862 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.239 11.540 -2.432 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.161 11.812 -4.274 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.505 11.625 -3.844 1.00 1.00 C ATOM 378 CZ TYR A 22 5.452 11.757 -4.696 1.00 1.00 C ATOM 379 OH TYR A 22 5.704 11.837 -6.030 1.00 1.00 O ATOM 0 H TYR A 22 4.122 9.576 -1.926 1.00 1.00 H new ATOM 0 HA TYR A 22 3.678 10.146 0.949 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.324 12.478 -0.113 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.587 11.274 0.052 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.878 11.768 -2.501 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.056 11.435 -1.734 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.353 11.917 -4.983 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.517 11.585 -4.219 1.00 1.00 H new ATOM 0 HH TYR A 22 6.670 11.785 -6.184 1.00 1.00 H new ATOM 389 N ARG A 23 1.227 10.160 -0.321 1.00 1.00 N ATOM 390 CA ARG A 23 -0.151 10.578 -0.516 1.00 1.00 C ATOM 391 C ARG A 23 -0.921 10.502 0.804 1.00 1.00 C ATOM 392 O ARG A 23 -1.726 11.380 1.108 1.00 1.00 O ATOM 393 CB ARG A 23 -0.850 9.703 -1.558 1.00 1.00 C ATOM 394 CG ARG A 23 -0.733 10.315 -2.956 1.00 1.00 C ATOM 395 CD ARG A 23 0.016 9.377 -3.904 1.00 1.00 C ATOM 396 NE ARG A 23 -0.553 8.013 -3.821 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.415 7.503 -4.712 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.448 7.983 -5.963 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.243 6.514 -4.352 1.00 1.00 N ATOM 0 H ARG A 23 1.354 9.155 -0.198 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.138 11.608 -0.873 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.409 8.706 -1.556 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.901 9.587 -1.295 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.728 10.519 -3.352 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.211 11.270 -2.896 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.055 9.748 -4.927 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.075 9.355 -3.645 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.272 7.424 -3.037 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.817 8.736 -6.237 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.104 7.595 -6.641 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -2.218 6.149 -3.400 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.899 6.126 -5.030 1.00 1.00 H new ATOM 413 N PRO A 24 -0.639 9.415 1.571 1.00 1.00 N ATOM 414 CA PRO A 24 -1.296 9.212 2.851 1.00 1.00 C ATOM 415 C PRO A 24 -0.728 10.154 3.915 1.00 1.00 C ATOM 416 O PRO A 24 -0.977 9.975 5.106 1.00 1.00 O ATOM 417 CB PRO A 24 -1.075 7.745 3.179 1.00 1.00 C ATOM 418 CG PRO A 24 0.085 7.293 2.307 1.00 1.00 C ATOM 419 CD PRO A 24 0.309 8.355 1.242 1.00 1.00 C ATOM 0 HA PRO A 24 -2.361 9.443 2.818 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.844 7.612 4.236 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.971 7.159 2.972 1.00 1.00 H new ATOM 0 HG2 PRO A 24 0.985 7.159 2.908 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.137 6.331 1.846 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.335 8.722 1.259 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.129 7.958 0.243 1.00 1.00 H new ATOM 427 N VAL A 25 0.026 11.138 3.446 1.00 1.00 N ATOM 428 CA VAL A 25 0.632 12.109 4.342 1.00 1.00 C ATOM 429 C VAL A 25 -0.350 13.258 4.581 1.00 1.00 C ATOM 430 O VAL A 25 -0.206 14.011 5.542 1.00 1.00 O ATOM 431 CB VAL A 25 1.974 12.577 3.775 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.976 11.422 3.714 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.793 13.221 2.399 1.00 1.00 C ATOM 0 H VAL A 25 0.231 11.284 2.457 1.00 1.00 H new ATOM 0 HA VAL A 25 0.844 11.656 5.310 1.00 1.00 H new ATOM 0 HB VAL A 25 2.377 13.334 4.448 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.921 11.781 3.307 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.139 11.028 4.717 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.583 10.632 3.074 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.762 13.545 2.019 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.358 12.495 1.712 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.131 14.082 2.485 1.00 1.00 H new ATOM 443 N CYS A 26 -1.325 13.355 3.690 1.00 1.00 N ATOM 444 CA CYS A 26 -2.330 14.400 3.792 1.00 1.00 C ATOM 445 C CYS A 26 -3.237 14.079 4.982 1.00 1.00 C ATOM 446 O CYS A 26 -4.261 13.401 4.750 1.00 1.00 O ATOM 447 CB CYS A 26 -3.125 14.549 2.493 1.00 1.00 C ATOM 448 SG CYS A 26 -2.010 15.049 1.131 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.885 14.519 6.098 1.00 1.00 O ATOM 0 H CYS A 26 -1.441 12.728 2.894 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.843 15.362 3.956 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.614 13.607 2.246 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.912 15.292 2.622 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.694 15.170 0.032 1.00 1.00 H new TER 455 CYS A 26