USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ -155:sc=-8.77e-05 (180deg=0) USER MOD Set 1.2: A 5 GLN : amide:sc= -0.0392 K(o=-0.039,f=-0.56) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00307 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0228 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.164 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.883 -7.248 -7.786 1.00 0.00 N ATOM 2 CA GLU A 1 -10.900 -6.139 -6.795 1.00 0.00 C ATOM 3 C GLU A 1 -11.597 -6.563 -5.506 1.00 0.00 C ATOM 4 O GLU A 1 -12.809 -6.403 -5.363 1.00 0.00 O ATOM 5 CB GLU A 1 -11.620 -4.941 -7.419 1.00 0.00 C ATOM 6 CG GLU A 1 -10.862 -3.631 -7.268 1.00 0.00 C ATOM 7 CD GLU A 1 -9.943 -3.351 -8.440 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.352 -4.314 -8.974 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.812 -2.170 -8.823 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.085 -7.117 -8.440 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.778 -8.156 -7.289 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.774 -7.248 -8.322 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.875 -5.869 -6.539 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.783 -5.137 -8.479 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.603 -4.838 -6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.575 -2.813 -7.166 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.275 -3.659 -6.350 1.00 0.00 H new ATOM 18 N THR A 2 -10.823 -7.104 -4.570 1.00 0.00 N ATOM 19 CA THR A 2 -11.368 -7.551 -3.292 1.00 0.00 C ATOM 20 C THR A 2 -10.789 -6.737 -2.140 1.00 0.00 C ATOM 21 O THR A 2 -10.110 -5.733 -2.356 1.00 0.00 O ATOM 22 CB THR A 2 -11.073 -9.037 -3.080 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.731 -9.228 -2.671 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.299 -9.878 -4.319 1.00 0.00 C ATOM 0 H THR A 2 -9.818 -7.243 -4.672 1.00 0.00 H new ATOM 0 HA THR A 2 -12.447 -7.401 -3.313 1.00 0.00 H new ATOM 0 HB THR A 2 -11.772 -9.361 -2.309 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.562 -10.184 -2.539 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.071 -10.921 -4.098 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.340 -9.793 -4.632 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.649 -9.527 -5.121 1.00 0.00 H new ATOM 32 N ARG A 3 -11.063 -7.176 -0.917 1.00 0.00 N ATOM 33 CA ARG A 3 -10.569 -6.488 0.270 1.00 0.00 C ATOM 34 C ARG A 3 -9.056 -6.642 0.396 1.00 0.00 C ATOM 35 O ARG A 3 -8.373 -5.757 0.910 1.00 0.00 O ATOM 36 CB ARG A 3 -11.257 -7.030 1.524 1.00 0.00 C ATOM 37 CG ARG A 3 -11.560 -5.961 2.561 1.00 0.00 C ATOM 38 CD ARG A 3 -11.385 -6.490 3.976 1.00 0.00 C ATOM 39 NE ARG A 3 -11.644 -5.462 4.981 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.231 -5.540 6.245 1.00 0.00 C ATOM 41 NH1 ARG A 3 -10.541 -6.594 6.662 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.509 -4.560 7.094 1.00 0.00 N ATOM 0 H ARG A 3 -11.624 -8.005 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.801 -5.428 0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.188 -7.519 1.235 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.623 -7.793 1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.901 -5.106 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.581 -5.604 2.429 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.061 -7.331 4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.370 -6.869 4.098 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.172 -4.636 4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.324 -7.351 6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.228 -6.648 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.039 -3.747 6.779 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.193 -4.619 8.062 1.00 0.00 H new ATOM 56 N GLU A 4 -8.540 -7.771 -0.079 1.00 0.00 N ATOM 57 CA GLU A 4 -7.108 -8.041 -0.021 1.00 0.00 C ATOM 58 C GLU A 4 -6.352 -7.174 -1.022 1.00 0.00 C ATOM 59 O GLU A 4 -5.237 -6.725 -0.753 1.00 0.00 O ATOM 60 CB GLU A 4 -6.834 -9.522 -0.294 1.00 0.00 C ATOM 61 CG GLU A 4 -6.429 -10.303 0.945 1.00 0.00 C ATOM 62 CD GLU A 4 -7.580 -11.090 1.541 1.00 0.00 C ATOM 63 OE1 GLU A 4 -8.714 -10.565 1.554 1.00 0.00 O ATOM 64 OE2 GLU A 4 -7.349 -12.230 1.994 1.00 0.00 O ATOM 0 H GLU A 4 -9.092 -8.514 -0.508 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.756 -7.796 0.981 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.727 -9.975 -0.723 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.044 -9.605 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.620 -10.987 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.039 -9.613 1.694 1.00 0.00 H new ATOM 71 N GLN A 5 -6.965 -6.941 -2.178 1.00 0.00 N ATOM 72 CA GLN A 5 -6.350 -6.126 -3.219 1.00 0.00 C ATOM 73 C GLN A 5 -6.265 -4.667 -2.787 1.00 0.00 C ATOM 74 O GLN A 5 -5.315 -3.962 -3.128 1.00 0.00 O ATOM 75 CB GLN A 5 -7.145 -6.239 -4.522 1.00 0.00 C ATOM 76 CG GLN A 5 -7.094 -7.621 -5.149 1.00 0.00 C ATOM 77 CD GLN A 5 -7.678 -7.648 -6.548 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.544 -6.688 -7.307 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.330 -8.751 -6.897 1.00 0.00 N ATOM 0 H GLN A 5 -7.887 -7.305 -2.417 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.339 -6.497 -3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.185 -5.976 -4.327 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.761 -5.511 -5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.059 -7.962 -5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.639 -8.323 -4.518 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.417 -9.523 -6.236 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.744 -8.826 -7.826 1.00 0.00 H new ATOM 88 N ARG A 6 -7.263 -4.220 -2.032 1.00 0.00 N ATOM 89 CA ARG A 6 -7.301 -2.846 -1.551 1.00 0.00 C ATOM 90 C ARG A 6 -6.148 -2.579 -0.591 1.00 0.00 C ATOM 91 O ARG A 6 -5.519 -1.522 -0.635 1.00 0.00 O ATOM 92 CB ARG A 6 -8.634 -2.567 -0.857 1.00 0.00 C ATOM 93 CG ARG A 6 -9.126 -1.138 -1.029 1.00 0.00 C ATOM 94 CD ARG A 6 -8.965 -0.329 0.248 1.00 0.00 C ATOM 95 NE ARG A 6 -8.118 0.844 0.050 1.00 0.00 N ATOM 96 CZ ARG A 6 -8.446 1.872 -0.729 1.00 0.00 C ATOM 97 NH1 ARG A 6 -9.599 1.874 -1.387 1.00 0.00 N ATOM 98 NH2 ARG A 6 -7.619 2.902 -0.851 1.00 0.00 N ATOM 0 H ARG A 6 -8.056 -4.791 -1.740 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.199 -2.180 -2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.387 -3.251 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.531 -2.781 0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.573 -0.658 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.175 -1.148 -1.324 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.946 -0.012 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.534 -0.960 1.025 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.223 0.877 0.537 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.239 1.085 -1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.845 2.665 -1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.732 2.906 -0.348 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.870 3.690 -1.448 1.00 0.00 H new ATOM 112 N ALA A 7 -5.877 -3.548 0.275 1.00 0.00 N ATOM 113 CA ALA A 7 -4.798 -3.427 1.248 1.00 0.00 C ATOM 114 C ALA A 7 -3.460 -3.188 0.557 1.00 0.00 C ATOM 115 O ALA A 7 -2.570 -2.544 1.111 1.00 0.00 O ATOM 116 CB ALA A 7 -4.732 -4.672 2.119 1.00 0.00 C ATOM 0 H ALA A 7 -6.391 -4.428 0.323 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.007 -2.565 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.922 -4.568 2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.677 -4.796 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.550 -5.545 1.492 1.00 0.00 H new ATOM 122 N ILE A 8 -3.326 -3.714 -0.657 1.00 0.00 N ATOM 123 CA ILE A 8 -2.096 -3.559 -1.425 1.00 0.00 C ATOM 124 C ILE A 8 -1.963 -2.144 -1.974 1.00 0.00 C ATOM 125 O ILE A 8 -0.970 -1.460 -1.729 1.00 0.00 O ATOM 126 CB ILE A 8 -2.039 -4.559 -2.596 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.287 -5.982 -2.092 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.699 -4.468 -3.308 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.720 -6.941 -3.180 1.00 0.00 C ATOM 0 H ILE A 8 -4.054 -4.251 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.270 -3.758 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.823 -4.305 -3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.375 -6.359 -1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.052 -5.956 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.676 -5.181 -4.132 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.561 -3.459 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.102 -4.699 -2.606 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.878 -7.931 -2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.649 -6.587 -3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.946 -6.997 -3.945 1.00 0.00 H new ATOM 141 N ARG A 9 -2.973 -1.714 -2.721 1.00 0.00 N ATOM 142 CA ARG A 9 -2.979 -0.380 -3.315 1.00 0.00 C ATOM 143 C ARG A 9 -2.726 0.696 -2.262 1.00 0.00 C ATOM 144 O ARG A 9 -1.961 1.633 -2.490 1.00 0.00 O ATOM 145 CB ARG A 9 -4.313 -0.121 -4.021 1.00 0.00 C ATOM 146 CG ARG A 9 -4.179 0.068 -5.523 1.00 0.00 C ATOM 147 CD ARG A 9 -5.114 1.151 -6.037 1.00 0.00 C ATOM 148 NE ARG A 9 -6.509 0.716 -6.039 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.545 1.548 -6.107 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.350 2.858 -6.178 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.781 1.067 -6.104 1.00 0.00 N ATOM 0 H ARG A 9 -3.801 -2.271 -2.931 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.172 -0.334 -4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.986 -0.956 -3.827 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.776 0.767 -3.591 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.149 0.330 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.397 -0.872 -6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.013 2.041 -5.416 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.821 1.433 -7.048 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.700 -0.285 -5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.401 3.233 -6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.149 3.490 -6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.936 0.060 -6.050 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.576 1.704 -6.156 1.00 0.00 H new ATOM 165 N LEU A 10 -3.373 0.554 -1.112 1.00 0.00 N ATOM 166 CA LEU A 10 -3.218 1.513 -0.025 1.00 0.00 C ATOM 167 C LEU A 10 -1.874 1.332 0.674 1.00 0.00 C ATOM 168 O LEU A 10 -1.319 2.282 1.227 1.00 0.00 O ATOM 169 CB LEU A 10 -4.358 1.366 0.985 1.00 0.00 C ATOM 170 CG LEU A 10 -4.405 0.027 1.723 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.413 0.017 2.878 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.814 -0.251 2.225 1.00 0.00 C ATOM 0 H LEU A 10 -4.010 -0.216 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.252 2.515 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.275 2.166 1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.305 1.509 0.464 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.124 -0.762 1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.461 -0.944 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.405 0.173 2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.662 0.815 3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.832 -1.207 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.120 0.542 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.501 -0.287 1.380 1.00 0.00 H new ATOM 184 N ALA A 11 -1.357 0.107 0.647 1.00 0.00 N ATOM 185 CA ALA A 11 -0.079 -0.196 1.279 1.00 0.00 C ATOM 186 C ALA A 11 1.067 0.529 0.580 1.00 0.00 C ATOM 187 O ALA A 11 2.071 0.872 1.203 1.00 0.00 O ATOM 188 CB ALA A 11 0.166 -1.698 1.278 1.00 0.00 C ATOM 0 H ALA A 11 -1.804 -0.691 0.194 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.120 0.155 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.124 -1.911 1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.631 -2.197 1.829 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.181 -2.064 0.251 1.00 0.00 H new ATOM 194 N ARG A 12 0.909 0.758 -0.720 1.00 0.00 N ATOM 195 CA ARG A 12 1.931 1.442 -1.505 1.00 0.00 C ATOM 196 C ARG A 12 1.515 2.879 -1.805 1.00 0.00 C ATOM 197 O ARG A 12 1.582 3.330 -2.949 1.00 0.00 O ATOM 198 CB ARG A 12 2.189 0.685 -2.811 1.00 0.00 C ATOM 199 CG ARG A 12 3.658 0.619 -3.194 1.00 0.00 C ATOM 200 CD ARG A 12 4.421 -0.355 -2.312 1.00 0.00 C ATOM 201 NE ARG A 12 3.769 -1.661 -2.248 1.00 0.00 N ATOM 202 CZ ARG A 12 4.005 -2.563 -1.298 1.00 0.00 C ATOM 203 NH1 ARG A 12 4.876 -2.306 -0.330 1.00 0.00 N ATOM 204 NH2 ARG A 12 3.368 -3.726 -1.315 1.00 0.00 N ATOM 0 H ARG A 12 0.084 0.480 -1.252 1.00 0.00 H new ATOM 0 HA ARG A 12 2.851 1.466 -0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.801 -0.329 -2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.633 1.166 -3.616 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.750 0.315 -4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.102 1.611 -3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.434 -0.474 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.507 0.057 -1.307 1.00 0.00 H new ATOM 0 HE ARG A 12 3.093 -1.896 -2.975 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.369 -1.413 -0.311 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.052 -3.001 0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.697 -3.929 -2.056 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.549 -4.417 -0.587 1.00 0.00 H new ATOM 218 N MET A 13 1.084 3.593 -0.770 1.00 0.00 N ATOM 219 CA MET A 13 0.658 4.979 -0.924 1.00 0.00 C ATOM 220 C MET A 13 0.958 5.785 0.336 1.00 0.00 C ATOM 221 O MET A 13 1.783 6.698 0.318 1.00 0.00 O ATOM 222 CB MET A 13 -0.838 5.043 -1.237 1.00 0.00 C ATOM 223 CG MET A 13 -1.235 6.254 -2.067 1.00 0.00 C ATOM 224 SD MET A 13 -2.779 7.002 -1.512 1.00 0.00 S ATOM 225 CE MET A 13 -2.295 8.723 -1.392 1.00 0.00 C ATOM 0 H MET A 13 1.021 3.235 0.183 1.00 0.00 H new ATOM 0 HA MET A 13 1.216 5.413 -1.754 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.128 4.137 -1.769 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.396 5.056 -0.301 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.439 6.997 -2.022 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.335 5.957 -3.111 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.145 9.318 -1.059 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.480 8.823 -0.676 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.965 9.077 -2.369 1.00 0.00 H new ATOM 235 N SER A 14 0.282 5.444 1.429 1.00 0.00 N ATOM 236 CA SER A 14 0.477 6.138 2.696 1.00 0.00 C ATOM 237 C SER A 14 1.339 5.310 3.644 1.00 0.00 C ATOM 238 O SER A 14 1.884 4.275 3.260 1.00 0.00 O ATOM 239 CB SER A 14 -0.875 6.443 3.347 1.00 0.00 C ATOM 240 OG SER A 14 -1.896 5.617 2.815 1.00 0.00 O ATOM 0 H SER A 14 -0.405 4.691 1.462 1.00 0.00 H new ATOM 0 HA SER A 14 0.994 7.076 2.493 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.806 6.292 4.424 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.131 7.491 3.188 1.00 0.00 H new ATOM 0 HG SER A 14 -2.749 5.830 3.249 1.00 0.00 H new ATOM 246 N ALA A 15 1.460 5.774 4.885 1.00 0.00 N ATOM 247 CA ALA A 15 2.260 5.078 5.887 1.00 0.00 C ATOM 248 C ALA A 15 3.713 4.968 5.451 1.00 0.00 C ATOM 249 O ALA A 15 4.460 4.114 5.931 1.00 0.00 O ATOM 250 CB ALA A 15 1.687 3.701 6.148 1.00 0.00 C ATOM 0 H ALA A 15 1.014 6.628 5.220 1.00 0.00 H new ATOM 0 HA ALA A 15 2.227 5.659 6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.292 3.191 6.897 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.664 3.796 6.511 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.692 3.124 5.223 1.00 0.00 H new ATOM 256 N TYR A 16 4.098 5.838 4.537 1.00 0.00 N ATOM 257 CA TYR A 16 5.454 5.862 4.011 1.00 0.00 C ATOM 258 C TYR A 16 5.641 7.060 3.078 1.00 0.00 C ATOM 259 O TYR A 16 4.931 8.059 3.194 1.00 0.00 O ATOM 260 CB TYR A 16 5.750 4.554 3.280 1.00 0.00 C ATOM 261 CG TYR A 16 7.028 3.887 3.735 1.00 0.00 C ATOM 262 CD1 TYR A 16 8.218 4.599 3.823 1.00 0.00 C ATOM 263 CD2 TYR A 16 7.042 2.544 4.081 1.00 0.00 C ATOM 264 CE1 TYR A 16 9.386 3.989 4.241 1.00 0.00 C ATOM 265 CE2 TYR A 16 8.204 1.926 4.501 1.00 0.00 C ATOM 266 CZ TYR A 16 9.373 2.652 4.578 1.00 0.00 C ATOM 267 OH TYR A 16 10.532 2.040 4.996 1.00 0.00 O ATOM 0 H TYR A 16 3.483 6.547 4.138 1.00 0.00 H new ATOM 0 HA TYR A 16 6.156 5.964 4.839 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.917 3.867 3.429 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.813 4.751 2.210 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.231 5.647 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.128 1.971 4.021 1.00 0.00 H new ATOM 0 HE1 TYR A 16 10.303 4.556 4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.196 0.879 4.768 1.00 0.00 H new ATOM 0 HH TYR A 16 10.351 1.098 5.196 1.00 0.00 H new ATOM 277 N ALA A 17 6.593 6.959 2.153 1.00 0.00 N ATOM 278 CA ALA A 17 6.859 8.037 1.206 1.00 0.00 C ATOM 279 C ALA A 17 7.508 9.231 1.902 1.00 0.00 C ATOM 280 O ALA A 17 6.922 10.311 1.984 1.00 0.00 O ATOM 281 CB ALA A 17 5.574 8.456 0.499 1.00 0.00 C ATOM 0 H ALA A 17 7.192 6.141 2.040 1.00 0.00 H new ATOM 0 HA ALA A 17 7.559 7.666 0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.791 9.261 -0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.162 7.604 -0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.850 8.803 1.236 1.00 0.00 H new ATOM 287 N ALA A 18 8.724 9.027 2.398 1.00 0.00 N ATOM 288 CA ALA A 18 9.458 10.081 3.083 1.00 0.00 C ATOM 289 C ALA A 18 10.666 10.523 2.264 1.00 0.00 C ATOM 290 O ALA A 18 10.702 11.638 1.745 1.00 0.00 O ATOM 291 CB ALA A 18 9.894 9.611 4.463 1.00 0.00 C ATOM 0 H ALA A 18 9.222 8.139 2.337 1.00 0.00 H new ATOM 0 HA ALA A 18 8.795 10.938 3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.442 10.410 4.963 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.015 9.349 5.053 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.538 8.737 4.363 1.00 0.00 H new ATOM 297 N ARG A 19 11.650 9.638 2.150 1.00 0.00 N ATOM 298 CA ARG A 19 12.859 9.930 1.393 1.00 0.00 C ATOM 299 C ARG A 19 12.908 9.103 0.112 1.00 0.00 C ATOM 300 O ARG A 19 13.981 8.711 -0.346 1.00 0.00 O ATOM 301 CB ARG A 19 14.105 9.654 2.239 1.00 0.00 C ATOM 302 CG ARG A 19 13.928 8.537 3.257 1.00 0.00 C ATOM 303 CD ARG A 19 15.159 8.383 4.136 1.00 0.00 C ATOM 304 NE ARG A 19 15.428 9.588 4.916 1.00 0.00 N ATOM 305 CZ ARG A 19 14.702 9.971 5.964 1.00 0.00 C ATOM 306 NH1 ARG A 19 13.657 9.251 6.354 1.00 0.00 N ATOM 307 NH2 ARG A 19 15.019 11.078 6.622 1.00 0.00 N ATOM 0 H ARG A 19 11.633 8.710 2.574 1.00 0.00 H new ATOM 0 HA ARG A 19 12.841 10.987 1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.932 9.400 1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 19 14.385 10.568 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.059 8.746 3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.730 7.599 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.020 7.538 4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 19 16.023 8.154 3.513 1.00 0.00 H new ATOM 0 HE ARG A 19 16.219 10.171 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.407 8.400 5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.104 9.549 7.158 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.819 11.636 6.325 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.462 11.371 7.425 1.00 0.00 H new ATOM 321 N ARG A 20 11.737 8.841 -0.460 1.00 0.00 N ATOM 322 CA ARG A 20 11.644 8.060 -1.687 1.00 0.00 C ATOM 323 C ARG A 20 12.217 6.660 -1.487 1.00 0.00 C ATOM 324 O ARG A 20 13.392 6.416 -1.759 1.00 0.00 O ATOM 325 CB ARG A 20 12.382 8.771 -2.823 1.00 0.00 C ATOM 326 CG ARG A 20 12.380 7.999 -4.132 1.00 0.00 C ATOM 327 CD ARG A 20 12.697 8.903 -5.313 1.00 0.00 C ATOM 328 NE ARG A 20 12.416 8.253 -6.591 1.00 0.00 N ATOM 329 CZ ARG A 20 12.851 8.706 -7.764 1.00 0.00 C ATOM 330 NH1 ARG A 20 13.589 9.807 -7.825 1.00 0.00 N ATOM 331 NH2 ARG A 20 12.548 8.056 -8.880 1.00 0.00 N ATOM 0 H ARG A 20 10.840 9.158 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 20 10.591 7.965 -1.950 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.925 9.747 -2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 20 13.413 8.949 -2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 20 13.113 7.194 -4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.405 7.534 -4.280 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.111 9.819 -5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.747 9.192 -5.277 1.00 0.00 H new ATOM 0 HE ARG A 20 11.853 7.402 -6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.825 10.310 -6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.920 10.150 -8.727 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.981 7.209 -8.839 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.882 8.403 -9.779 1.00 0.00 H new ATOM 345 N LEU A 21 11.378 5.745 -1.010 1.00 0.00 N ATOM 346 CA LEU A 21 11.803 4.370 -0.775 1.00 0.00 C ATOM 347 C LEU A 21 10.609 3.419 -0.795 1.00 0.00 C ATOM 348 O LEU A 21 10.586 2.422 -0.074 1.00 0.00 O ATOM 349 CB LEU A 21 12.535 4.261 0.565 1.00 0.00 C ATOM 350 CG LEU A 21 11.651 4.421 1.804 1.00 0.00 C ATOM 351 CD1 LEU A 21 12.398 3.979 3.054 1.00 0.00 C ATOM 352 CD2 LEU A 21 11.184 5.862 1.941 1.00 0.00 C ATOM 0 H LEU A 21 10.402 5.931 -0.779 1.00 0.00 H new ATOM 0 HA LEU A 21 12.484 4.085 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.029 3.291 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.318 5.019 0.596 1.00 0.00 H new ATOM 0 HG LEU A 21 10.774 3.785 1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.754 4.100 3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.683 2.931 2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.293 4.589 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.556 5.958 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.050 6.518 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.611 6.144 1.058 1.00 0.00 H new ATOM 364 N ALA A 22 9.621 3.734 -1.626 1.00 0.00 N ATOM 365 CA ALA A 22 8.427 2.906 -1.738 1.00 0.00 C ATOM 366 C ALA A 22 8.199 2.462 -3.179 1.00 0.00 C ATOM 367 O ALA A 22 7.060 2.350 -3.632 1.00 0.00 O ATOM 368 CB ALA A 22 7.212 3.660 -1.219 1.00 0.00 C ATOM 0 H ALA A 22 9.624 4.555 -2.231 1.00 0.00 H new ATOM 0 HA ALA A 22 8.576 2.014 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.327 3.030 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.366 3.922 -0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.071 4.569 -1.804 1.00 0.00 H new ATOM 374 N ASN A 23 9.290 2.211 -3.896 1.00 0.00 N ATOM 375 CA ASN A 23 9.208 1.778 -5.285 1.00 0.00 C ATOM 376 C ASN A 23 10.562 1.279 -5.780 1.00 0.00 C ATOM 377 O ASN A 23 10.624 0.770 -6.918 1.00 0.00 O ATOM 378 CB ASN A 23 8.717 2.927 -6.170 1.00 0.00 C ATOM 379 CG ASN A 23 7.630 2.491 -7.131 1.00 0.00 C ATOM 380 OD1 ASN A 23 6.469 2.875 -6.989 1.00 0.00 O ATOM 381 ND2 ASN A 23 8.000 1.682 -8.118 1.00 0.00 N ATOM 382 OXT ASN A 23 11.549 1.403 -5.025 1.00 0.00 O ATOM 0 H ASN A 23 10.241 2.300 -3.537 1.00 0.00 H new ATOM 0 HA ASN A 23 8.496 0.955 -5.343 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.339 3.732 -5.540 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.557 3.332 -6.735 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.311 1.355 -8.795 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.973 1.388 -8.199 1.00 0.00 H new TER 389 ASN A 23