USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 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 GLY N :NH3+ -128:sc= 0.0887 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.156 K(o=0.16,f=-1.4) USER MOD Single : A 9 ASN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.97 X(o=-0.97,f=-1.4) USER MOD Single : A 14 HIS : no HD1:sc= -0.141 X(o=-0.14,f=-0.16) USER MOD Single : A 17 SER OG : rot 62:sc= 0.49 USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0.748 (180deg=0.689) USER MOD Single : A 32 THR OG1 : rot -110:sc= 0.354 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= -0.227 (180deg=-0.843) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.656 1.565 3.638 1.00 0.00 N ATOM 2 CA GLY A 1 -9.277 1.039 3.794 1.00 0.00 C ATOM 3 C GLY A 1 -8.332 2.113 4.269 1.00 0.00 C ATOM 4 O GLY A 1 -8.773 3.096 4.857 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.321 0.955 4.155 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.704 2.531 4.019 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.911 1.578 2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.279 0.213 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.928 0.639 2.842 1.00 0.00 H new ATOM 10 N PHE A 2 -7.043 1.933 4.018 1.00 0.00 N ATOM 11 CA PHE A 2 -6.051 2.914 4.434 1.00 0.00 C ATOM 12 C PHE A 2 -5.920 4.016 3.390 1.00 0.00 C ATOM 13 O PHE A 2 -6.264 5.165 3.645 1.00 0.00 O ATOM 14 CB PHE A 2 -4.692 2.244 4.669 1.00 0.00 C ATOM 15 CG PHE A 2 -3.609 3.208 5.072 1.00 0.00 C ATOM 16 CD1 PHE A 2 -3.598 3.768 6.339 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.608 3.560 4.178 1.00 0.00 C ATOM 18 CE1 PHE A 2 -2.608 4.661 6.708 1.00 0.00 C ATOM 19 CE2 PHE A 2 -1.618 4.451 4.542 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.618 5.002 5.809 1.00 0.00 C ATOM 0 H PHE A 2 -6.661 1.122 3.531 1.00 0.00 H new ATOM 0 HA PHE A 2 -6.385 3.358 5.372 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.799 1.485 5.444 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.388 1.728 3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.371 3.505 7.046 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.603 3.132 3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -2.610 5.091 7.699 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.844 4.717 3.837 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.844 5.699 6.096 1.00 0.00 H new ATOM 30 N GLY A 3 -5.435 3.654 2.210 1.00 0.00 N ATOM 31 CA GLY A 3 -5.265 4.632 1.157 1.00 0.00 C ATOM 32 C GLY A 3 -6.155 4.364 -0.036 1.00 0.00 C ATOM 33 O GLY A 3 -7.203 4.991 -0.193 1.00 0.00 O ATOM 0 H GLY A 3 -5.157 2.704 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.481 5.625 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.224 4.636 0.835 1.00 0.00 H new ATOM 37 N CYS A 4 -5.734 3.432 -0.882 1.00 0.00 N ATOM 38 CA CYS A 4 -6.484 3.071 -2.079 1.00 0.00 C ATOM 39 C CYS A 4 -7.883 2.567 -1.721 1.00 0.00 C ATOM 40 O CYS A 4 -8.112 2.086 -0.608 1.00 0.00 O ATOM 41 CB CYS A 4 -5.715 2.007 -2.860 1.00 0.00 C ATOM 42 SG CYS A 4 -4.209 1.438 -2.012 1.00 0.00 S ATOM 0 H CYS A 4 -4.868 2.907 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.602 3.959 -2.700 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.369 1.153 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.444 2.408 -3.837 1.00 0.00 H new ATOM 47 N PRO A 5 -8.841 2.660 -2.660 1.00 0.00 N ATOM 48 CA PRO A 5 -8.622 3.203 -4.009 1.00 0.00 C ATOM 49 C PRO A 5 -8.573 4.731 -4.051 1.00 0.00 C ATOM 50 O PRO A 5 -8.524 5.323 -5.124 1.00 0.00 O ATOM 51 CB PRO A 5 -9.837 2.704 -4.805 1.00 0.00 C ATOM 52 CG PRO A 5 -10.600 1.806 -3.883 1.00 0.00 C ATOM 53 CD PRO A 5 -10.226 2.220 -2.491 1.00 0.00 C ATOM 0 HA PRO A 5 -7.659 2.879 -4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.455 3.539 -5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.522 2.167 -5.700 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.674 1.905 -4.043 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.346 0.761 -4.060 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.865 3.021 -2.119 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.307 1.394 -1.785 1.00 0.00 H new ATOM 61 N PHE A 6 -8.590 5.361 -2.886 1.00 0.00 N ATOM 62 CA PHE A 6 -8.546 6.814 -2.809 1.00 0.00 C ATOM 63 C PHE A 6 -7.102 7.319 -2.840 1.00 0.00 C ATOM 64 O PHE A 6 -6.622 7.788 -3.867 1.00 0.00 O ATOM 65 CB PHE A 6 -9.255 7.297 -1.539 1.00 0.00 C ATOM 66 CG PHE A 6 -9.441 8.788 -1.474 1.00 0.00 C ATOM 67 CD1 PHE A 6 -10.169 9.453 -2.448 1.00 0.00 C ATOM 68 CD2 PHE A 6 -8.893 9.522 -0.435 1.00 0.00 C ATOM 69 CE1 PHE A 6 -10.345 10.822 -2.388 1.00 0.00 C ATOM 70 CE2 PHE A 6 -9.064 10.892 -0.370 1.00 0.00 C ATOM 71 CZ PHE A 6 -9.791 11.543 -1.348 1.00 0.00 C ATOM 0 H PHE A 6 -8.634 4.890 -1.982 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.064 7.220 -3.678 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.231 6.816 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.682 6.974 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.604 8.894 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.325 9.018 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.915 11.328 -3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.630 11.453 0.444 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.926 12.613 -1.300 1.00 0.00 H new ATOM 81 N ASN A 7 -6.410 7.191 -1.718 1.00 0.00 N ATOM 82 CA ASN A 7 -5.027 7.647 -1.609 1.00 0.00 C ATOM 83 C ASN A 7 -4.058 6.488 -1.820 1.00 0.00 C ATOM 84 O ASN A 7 -3.355 6.059 -0.896 1.00 0.00 O ATOM 85 CB ASN A 7 -4.795 8.300 -0.244 1.00 0.00 C ATOM 86 CG ASN A 7 -5.117 9.786 -0.242 1.00 0.00 C ATOM 87 OD1 ASN A 7 -5.692 10.311 -1.194 1.00 0.00 O ATOM 88 ND2 ASN A 7 -4.761 10.468 0.834 1.00 0.00 N ATOM 0 H ASN A 7 -6.783 6.774 -0.865 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.843 8.387 -2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.410 7.798 0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.755 8.157 0.050 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.962 11.466 0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.285 9.996 1.603 1.00 0.00 H new ATOM 95 N GLU A 8 -4.022 5.986 -3.045 1.00 0.00 N ATOM 96 CA GLU A 8 -3.154 4.871 -3.402 1.00 0.00 C ATOM 97 C GLU A 8 -1.683 5.237 -3.218 1.00 0.00 C ATOM 98 O GLU A 8 -0.905 4.465 -2.648 1.00 0.00 O ATOM 99 CB GLU A 8 -3.428 4.425 -4.844 1.00 0.00 C ATOM 100 CG GLU A 8 -4.162 5.459 -5.695 1.00 0.00 C ATOM 101 CD GLU A 8 -3.269 6.597 -6.148 1.00 0.00 C ATOM 102 OE1 GLU A 8 -3.007 7.510 -5.334 1.00 0.00 O ATOM 103 OE2 GLU A 8 -2.811 6.571 -7.303 1.00 0.00 O ATOM 0 H GLU A 8 -4.590 6.337 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.374 4.039 -2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.479 4.185 -5.324 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.015 3.507 -4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.585 4.966 -6.570 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.997 5.865 -5.123 1.00 0.00 H new ATOM 110 N ASN A 9 -1.316 6.421 -3.684 1.00 0.00 N ATOM 111 CA ASN A 9 0.052 6.907 -3.573 1.00 0.00 C ATOM 112 C ASN A 9 0.436 7.100 -2.117 1.00 0.00 C ATOM 113 O ASN A 9 1.585 6.893 -1.743 1.00 0.00 O ATOM 114 CB ASN A 9 0.224 8.219 -4.341 1.00 0.00 C ATOM 115 CG ASN A 9 0.648 7.998 -5.780 1.00 0.00 C ATOM 116 OD1 ASN A 9 1.839 7.971 -6.088 1.00 0.00 O ATOM 117 ND2 ASN A 9 -0.319 7.827 -6.668 1.00 0.00 N ATOM 0 H ASN A 9 -1.953 7.069 -4.147 1.00 0.00 H new ATOM 0 HA ASN A 9 0.712 6.158 -4.011 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.715 8.772 -4.323 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.968 8.836 -3.837 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.088 7.666 -7.648 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.295 7.857 -6.372 1.00 0.00 H new ATOM 124 N GLU A 10 -0.534 7.477 -1.290 1.00 0.00 N ATOM 125 CA GLU A 10 -0.285 7.679 0.133 1.00 0.00 C ATOM 126 C GLU A 10 0.012 6.340 0.790 1.00 0.00 C ATOM 127 O GLU A 10 0.927 6.223 1.606 1.00 0.00 O ATOM 128 CB GLU A 10 -1.480 8.354 0.798 1.00 0.00 C ATOM 129 CG GLU A 10 -1.211 8.819 2.218 1.00 0.00 C ATOM 130 CD GLU A 10 -2.352 9.641 2.775 1.00 0.00 C ATOM 131 OE1 GLU A 10 -3.490 9.130 2.800 1.00 0.00 O ATOM 132 OE2 GLU A 10 -2.117 10.803 3.161 1.00 0.00 O ATOM 0 H GLU A 10 -1.497 7.648 -1.580 1.00 0.00 H new ATOM 0 HA GLU A 10 0.578 8.334 0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.782 9.211 0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.319 7.659 0.806 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.044 7.952 2.857 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.296 9.410 2.238 1.00 0.00 H new ATOM 139 N CYS A 11 -0.761 5.325 0.420 1.00 0.00 N ATOM 140 CA CYS A 11 -0.549 3.983 0.939 1.00 0.00 C ATOM 141 C CYS A 11 0.849 3.518 0.554 1.00 0.00 C ATOM 142 O CYS A 11 1.595 2.979 1.378 1.00 0.00 O ATOM 143 CB CYS A 11 -1.605 3.022 0.383 1.00 0.00 C ATOM 144 SG CYS A 11 -1.245 1.258 0.671 1.00 0.00 S ATOM 0 H CYS A 11 -1.538 5.408 -0.236 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.642 3.994 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.569 3.262 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.703 3.190 -0.690 1.00 0.00 H new ATOM 149 N HIS A 12 1.205 3.768 -0.703 1.00 0.00 N ATOM 150 CA HIS A 12 2.519 3.404 -1.216 1.00 0.00 C ATOM 151 C HIS A 12 3.604 4.209 -0.503 1.00 0.00 C ATOM 152 O HIS A 12 4.655 3.673 -0.162 1.00 0.00 O ATOM 153 CB HIS A 12 2.587 3.638 -2.732 1.00 0.00 C ATOM 154 CG HIS A 12 3.792 3.027 -3.388 1.00 0.00 C ATOM 155 ND1 HIS A 12 3.713 2.050 -4.356 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.112 3.265 -3.209 1.00 0.00 C ATOM 157 CE1 HIS A 12 4.933 1.714 -4.740 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.801 2.436 -4.058 1.00 0.00 N ATOM 0 H HIS A 12 0.599 4.223 -1.386 1.00 0.00 H new ATOM 0 HA HIS A 12 2.687 2.344 -1.024 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.688 3.230 -3.194 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.585 4.711 -2.925 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.545 3.978 -2.523 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.178 0.973 -5.487 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.816 2.386 -4.147 1.00 0.00 H new ATOM 167 N ALA A 13 3.341 5.498 -0.288 1.00 0.00 N ATOM 168 CA ALA A 13 4.284 6.373 0.398 1.00 0.00 C ATOM 169 C ALA A 13 4.540 5.855 1.804 1.00 0.00 C ATOM 170 O ALA A 13 5.684 5.777 2.248 1.00 0.00 O ATOM 171 CB ALA A 13 3.762 7.802 0.440 1.00 0.00 C ATOM 0 H ALA A 13 2.479 5.958 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 13 5.224 6.375 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.482 8.437 0.956 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.620 8.167 -0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.810 7.826 0.971 1.00 0.00 H new ATOM 177 N HIS A 14 3.460 5.500 2.496 1.00 0.00 N ATOM 178 CA HIS A 14 3.562 4.948 3.841 1.00 0.00 C ATOM 179 C HIS A 14 4.442 3.712 3.808 1.00 0.00 C ATOM 180 O HIS A 14 5.354 3.557 4.617 1.00 0.00 O ATOM 181 CB HIS A 14 2.180 4.565 4.376 1.00 0.00 C ATOM 182 CG HIS A 14 2.203 4.020 5.777 1.00 0.00 C ATOM 183 ND1 HIS A 14 1.185 3.253 6.307 1.00 0.00 N ATOM 184 CD2 HIS A 14 3.138 4.121 6.754 1.00 0.00 C ATOM 185 CE1 HIS A 14 1.493 2.910 7.545 1.00 0.00 C ATOM 186 NE2 HIS A 14 2.672 3.424 7.838 1.00 0.00 N ATOM 0 H HIS A 14 2.506 5.585 2.146 1.00 0.00 H new ATOM 0 HA HIS A 14 3.995 5.704 4.497 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.533 5.442 4.348 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.737 3.821 3.714 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.076 4.652 6.690 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.883 2.311 8.205 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.159 3.319 8.728 1.00 0.00 H new ATOM 195 N CYS A 15 4.135 2.836 2.869 1.00 0.00 N ATOM 196 CA CYS A 15 4.885 1.603 2.682 1.00 0.00 C ATOM 197 C CYS A 15 6.370 1.904 2.493 1.00 0.00 C ATOM 198 O CYS A 15 7.240 1.236 3.055 1.00 0.00 O ATOM 199 CB CYS A 15 4.326 0.837 1.480 1.00 0.00 C ATOM 200 SG CYS A 15 5.171 -0.733 1.123 1.00 0.00 S ATOM 0 H CYS A 15 3.361 2.957 2.215 1.00 0.00 H new ATOM 0 HA CYS A 15 4.780 0.982 3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.269 0.634 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.387 1.476 0.599 1.00 0.00 H new ATOM 205 N LEU A 16 6.643 2.947 1.732 1.00 0.00 N ATOM 206 CA LEU A 16 8.006 3.379 1.467 1.00 0.00 C ATOM 207 C LEU A 16 8.699 3.804 2.758 1.00 0.00 C ATOM 208 O LEU A 16 9.913 3.652 2.906 1.00 0.00 O ATOM 209 CB LEU A 16 8.001 4.551 0.488 1.00 0.00 C ATOM 210 CG LEU A 16 8.119 4.179 -0.989 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.800 5.382 -1.863 1.00 0.00 C ATOM 212 CD2 LEU A 16 9.511 3.652 -1.297 1.00 0.00 C ATOM 0 H LEU A 16 5.929 3.519 1.280 1.00 0.00 H new ATOM 0 HA LEU A 16 8.551 2.540 1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.079 5.115 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.825 5.218 0.743 1.00 0.00 H new ATOM 0 HG LEU A 16 7.398 3.391 -1.206 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.888 5.103 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.783 5.719 -1.661 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.500 6.188 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.576 3.392 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.250 4.419 -1.066 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.707 2.766 -0.693 1.00 0.00 H new ATOM 224 N SER A 17 7.910 4.317 3.691 1.00 0.00 N ATOM 225 CA SER A 17 8.430 4.789 4.965 1.00 0.00 C ATOM 226 C SER A 17 8.679 3.644 5.949 1.00 0.00 C ATOM 227 O SER A 17 9.340 3.838 6.966 1.00 0.00 O ATOM 228 CB SER A 17 7.462 5.797 5.586 1.00 0.00 C ATOM 229 OG SER A 17 6.914 6.658 4.602 1.00 0.00 O ATOM 0 H SER A 17 6.900 4.417 3.588 1.00 0.00 H new ATOM 0 HA SER A 17 9.388 5.268 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.658 5.266 6.096 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.983 6.388 6.340 1.00 0.00 H new ATOM 0 HG SER A 17 6.403 6.130 3.953 1.00 0.00 H new ATOM 235 N ILE A 18 8.166 2.447 5.661 1.00 0.00 N ATOM 236 CA ILE A 18 8.370 1.333 6.578 1.00 0.00 C ATOM 237 C ILE A 18 9.442 0.383 6.056 1.00 0.00 C ATOM 238 O ILE A 18 9.417 -0.816 6.327 1.00 0.00 O ATOM 239 CB ILE A 18 7.065 0.557 6.891 1.00 0.00 C ATOM 240 CG1 ILE A 18 6.280 0.244 5.618 1.00 0.00 C ATOM 241 CG2 ILE A 18 6.204 1.349 7.868 1.00 0.00 C ATOM 242 CD1 ILE A 18 5.043 -0.600 5.853 1.00 0.00 C ATOM 0 H ILE A 18 7.623 2.230 4.825 1.00 0.00 H new ATOM 0 HA ILE A 18 8.710 1.771 7.517 1.00 0.00 H new ATOM 0 HB ILE A 18 7.341 -0.392 7.350 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.985 1.181 5.145 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.934 -0.275 4.917 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.290 0.794 8.080 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.756 1.507 8.794 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.949 2.314 7.429 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.539 -0.780 4.903 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.332 -1.553 6.297 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.367 -0.075 6.528 1.00 0.00 H new ATOM 254 N GLY A 19 10.376 0.927 5.288 1.00 0.00 N ATOM 255 CA GLY A 19 11.471 0.132 4.764 1.00 0.00 C ATOM 256 C GLY A 19 11.195 -0.445 3.391 1.00 0.00 C ATOM 257 O GLY A 19 12.107 -0.569 2.573 1.00 0.00 O ATOM 0 H GLY A 19 10.395 1.910 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.368 0.750 4.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.682 -0.683 5.456 1.00 0.00 H new ATOM 261 N ARG A 20 9.941 -0.775 3.127 1.00 0.00 N ATOM 262 CA ARG A 20 9.558 -1.361 1.845 1.00 0.00 C ATOM 263 C ARG A 20 9.674 -0.330 0.724 1.00 0.00 C ATOM 264 O ARG A 20 9.715 0.873 0.974 1.00 0.00 O ATOM 265 CB ARG A 20 8.133 -1.918 1.906 1.00 0.00 C ATOM 266 CG ARG A 20 7.965 -3.110 2.842 1.00 0.00 C ATOM 267 CD ARG A 20 7.730 -2.668 4.277 1.00 0.00 C ATOM 268 NE ARG A 20 7.131 -3.721 5.093 1.00 0.00 N ATOM 269 CZ ARG A 20 7.341 -3.870 6.400 1.00 0.00 C ATOM 270 NH1 ARG A 20 8.127 -3.021 7.055 1.00 0.00 N ATOM 271 NH2 ARG A 20 6.749 -4.857 7.057 1.00 0.00 N ATOM 0 H ARG A 20 9.168 -0.649 3.781 1.00 0.00 H new ATOM 0 HA ARG A 20 10.242 -2.183 1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.458 -1.123 2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.827 -2.213 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.126 -3.720 2.507 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.855 -3.738 2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.678 -2.364 4.720 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.080 -1.793 4.283 1.00 0.00 H new ATOM 0 HE ARG A 20 6.511 -4.386 4.631 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.573 -2.251 6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.284 -3.140 8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.133 -5.502 6.562 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.909 -4.972 8.058 1.00 0.00 H new ATOM 285 N LYS A 21 9.782 -0.802 -0.511 1.00 0.00 N ATOM 286 CA LYS A 21 9.900 0.099 -1.652 1.00 0.00 C ATOM 287 C LYS A 21 8.614 0.143 -2.465 1.00 0.00 C ATOM 288 O LYS A 21 8.268 1.166 -3.061 1.00 0.00 O ATOM 289 CB LYS A 21 11.085 -0.299 -2.535 1.00 0.00 C ATOM 290 CG LYS A 21 12.218 0.719 -2.516 1.00 0.00 C ATOM 291 CD LYS A 21 13.434 0.213 -1.747 1.00 0.00 C ATOM 292 CE LYS A 21 13.118 -0.061 -0.282 1.00 0.00 C ATOM 293 NZ LYS A 21 12.648 1.156 0.441 1.00 0.00 N ATOM 0 H LYS A 21 9.790 -1.794 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 21 10.079 1.102 -1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.468 -1.265 -2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.738 -0.428 -3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.510 0.955 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.864 1.646 -2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.802 -0.700 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.235 0.950 -1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.353 -0.835 -0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.008 -0.451 0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.544 0.940 1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.341 1.922 0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.730 1.456 0.055 1.00 0.00 H new ATOM 307 N PHE A 22 7.907 -0.967 -2.486 1.00 0.00 N ATOM 308 CA PHE A 22 6.656 -1.050 -3.222 1.00 0.00 C ATOM 309 C PHE A 22 5.581 -1.663 -2.351 1.00 0.00 C ATOM 310 O PHE A 22 5.865 -2.478 -1.469 1.00 0.00 O ATOM 311 CB PHE A 22 6.787 -1.873 -4.506 1.00 0.00 C ATOM 312 CG PHE A 22 8.151 -1.841 -5.138 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.528 -0.781 -5.948 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.054 -2.873 -4.930 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.778 -0.750 -6.537 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.306 -2.846 -5.515 1.00 0.00 C ATOM 317 CZ PHE A 22 10.668 -1.783 -6.320 1.00 0.00 C ATOM 0 H PHE A 22 8.174 -1.825 -2.004 1.00 0.00 H new ATOM 0 HA PHE A 22 6.385 -0.032 -3.501 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.528 -2.909 -4.285 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.058 -1.510 -5.230 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.837 0.030 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.776 -3.708 -4.304 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.058 0.082 -7.166 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.001 -3.655 -5.343 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.645 -1.760 -6.779 1.00 0.00 H new ATOM 327 N GLY A 23 4.354 -1.286 -2.632 1.00 0.00 N ATOM 328 CA GLY A 23 3.224 -1.775 -1.879 1.00 0.00 C ATOM 329 C GLY A 23 1.989 -0.945 -2.137 1.00 0.00 C ATOM 330 O GLY A 23 2.093 0.232 -2.494 1.00 0.00 O ATOM 0 H GLY A 23 4.114 -0.638 -3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.029 -2.813 -2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.459 -1.759 -0.815 1.00 0.00 H new ATOM 334 N PHE A 24 0.832 -1.564 -1.980 1.00 0.00 N ATOM 335 CA PHE A 24 -0.448 -0.905 -2.187 1.00 0.00 C ATOM 336 C PHE A 24 -1.554 -1.813 -1.683 1.00 0.00 C ATOM 337 O PHE A 24 -1.280 -2.898 -1.180 1.00 0.00 O ATOM 338 CB PHE A 24 -0.674 -0.560 -3.668 1.00 0.00 C ATOM 339 CG PHE A 24 -0.536 -1.731 -4.609 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.693 -2.045 -5.170 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.635 -2.510 -4.935 1.00 0.00 C ATOM 342 CE1 PHE A 24 0.822 -3.115 -6.035 1.00 0.00 C ATOM 343 CE2 PHE A 24 -1.510 -3.582 -5.799 1.00 0.00 C ATOM 344 CZ PHE A 24 -0.281 -3.884 -6.350 1.00 0.00 C ATOM 0 H PHE A 24 0.752 -2.543 -1.704 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.453 0.033 -1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.671 -0.134 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.037 0.212 -3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.559 -1.447 -4.928 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.600 -2.277 -4.509 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.785 -3.350 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.374 -4.183 -6.043 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.182 -4.720 -7.026 1.00 0.00 H new ATOM 354 N CYS A 25 -2.791 -1.380 -1.806 1.00 0.00 N ATOM 355 CA CYS A 25 -3.912 -2.181 -1.351 1.00 0.00 C ATOM 356 C CYS A 25 -4.126 -3.378 -2.263 1.00 0.00 C ATOM 357 O CYS A 25 -4.476 -3.226 -3.435 1.00 0.00 O ATOM 358 CB CYS A 25 -5.178 -1.332 -1.286 1.00 0.00 C ATOM 359 SG CYS A 25 -4.930 0.291 -0.502 1.00 0.00 S ATOM 0 H CYS A 25 -3.047 -0.482 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.685 -2.550 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.557 -1.183 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.944 -1.879 -0.735 1.00 0.00 H new ATOM 364 N ALA A 26 -3.899 -4.563 -1.719 1.00 0.00 N ATOM 365 CA ALA A 26 -4.068 -5.795 -2.474 1.00 0.00 C ATOM 366 C ALA A 26 -5.547 -6.074 -2.718 1.00 0.00 C ATOM 367 O ALA A 26 -6.227 -6.663 -1.878 1.00 0.00 O ATOM 368 CB ALA A 26 -3.416 -6.957 -1.741 1.00 0.00 C ATOM 0 H ALA A 26 -3.596 -4.698 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.579 -5.680 -3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.550 -7.872 -2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.351 -6.758 -1.618 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.878 -7.074 -0.761 1.00 0.00 H new ATOM 374 N GLY A 27 -6.038 -5.634 -3.866 1.00 0.00 N ATOM 375 CA GLY A 27 -7.429 -5.836 -4.207 1.00 0.00 C ATOM 376 C GLY A 27 -8.170 -4.522 -4.366 1.00 0.00 C ATOM 377 O GLY A 27 -8.199 -3.713 -3.436 1.00 0.00 O ATOM 0 H GLY A 27 -5.494 -5.138 -4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.496 -6.405 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.910 -6.432 -3.431 1.00 0.00 H new ATOM 381 N PRO A 28 -8.785 -4.288 -5.538 1.00 0.00 N ATOM 382 CA PRO A 28 -9.525 -3.051 -5.830 1.00 0.00 C ATOM 383 C PRO A 28 -10.578 -2.727 -4.772 1.00 0.00 C ATOM 384 O PRO A 28 -10.598 -1.630 -4.221 1.00 0.00 O ATOM 385 CB PRO A 28 -10.195 -3.329 -7.186 1.00 0.00 C ATOM 386 CG PRO A 28 -10.050 -4.797 -7.414 1.00 0.00 C ATOM 387 CD PRO A 28 -8.808 -5.210 -6.681 1.00 0.00 C ATOM 0 HA PRO A 28 -8.861 -2.187 -5.840 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -11.245 -3.037 -7.171 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.717 -2.760 -7.983 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.920 -5.337 -7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -9.967 -5.020 -8.478 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.854 -6.251 -6.361 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.918 -5.107 -7.302 1.00 0.00 H new ATOM 395 N LEU A 29 -11.437 -3.694 -4.477 1.00 0.00 N ATOM 396 CA LEU A 29 -12.489 -3.499 -3.488 1.00 0.00 C ATOM 397 C LEU A 29 -12.085 -4.101 -2.146 1.00 0.00 C ATOM 398 O LEU A 29 -12.930 -4.490 -1.344 1.00 0.00 O ATOM 399 CB LEU A 29 -13.803 -4.114 -3.976 1.00 0.00 C ATOM 400 CG LEU A 29 -14.398 -3.465 -5.228 1.00 0.00 C ATOM 401 CD1 LEU A 29 -15.677 -4.176 -5.641 1.00 0.00 C ATOM 402 CD2 LEU A 29 -14.665 -1.986 -4.987 1.00 0.00 C ATOM 0 H LEU A 29 -11.426 -4.619 -4.907 1.00 0.00 H new ATOM 0 HA LEU A 29 -12.637 -2.428 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.638 -5.172 -4.178 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -14.536 -4.053 -3.171 1.00 0.00 H new ATOM 0 HG LEU A 29 -13.676 -3.557 -6.039 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -16.086 -3.701 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.459 -5.222 -5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -16.405 -4.115 -4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -15.088 -1.541 -5.888 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -15.368 -1.873 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -13.730 -1.483 -4.738 1.00 0.00 H new ATOM 414 N ARG A 30 -10.784 -4.186 -1.918 1.00 0.00 N ATOM 415 CA ARG A 30 -10.259 -4.729 -0.675 1.00 0.00 C ATOM 416 C ARG A 30 -9.767 -3.596 0.221 1.00 0.00 C ATOM 417 O ARG A 30 -9.954 -3.622 1.438 1.00 0.00 O ATOM 418 CB ARG A 30 -9.133 -5.717 -0.966 1.00 0.00 C ATOM 419 CG ARG A 30 -8.526 -6.336 0.279 1.00 0.00 C ATOM 420 CD ARG A 30 -9.552 -7.108 1.091 1.00 0.00 C ATOM 421 NE ARG A 30 -9.053 -7.413 2.432 1.00 0.00 N ATOM 422 CZ ARG A 30 -9.082 -8.624 2.987 1.00 0.00 C ATOM 423 NH1 ARG A 30 -9.597 -9.653 2.321 1.00 0.00 N ATOM 424 NH2 ARG A 30 -8.592 -8.803 4.210 1.00 0.00 N ATOM 0 H ARG A 30 -10.069 -3.885 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.054 -5.262 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.516 -6.512 -1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.349 -5.206 -1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.714 -7.004 -0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.090 -5.552 0.898 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.471 -6.526 1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.803 -8.035 0.575 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.657 -6.648 2.978 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.972 -9.517 1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.618 -10.579 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.195 -8.014 4.721 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.613 -9.729 4.637 1.00 0.00 H new ATOM 438 N ALA A 31 -9.118 -2.613 -0.407 1.00 0.00 N ATOM 439 CA ALA A 31 -8.599 -1.429 0.282 1.00 0.00 C ATOM 440 C ALA A 31 -7.648 -1.778 1.434 1.00 0.00 C ATOM 441 O ALA A 31 -7.428 -0.966 2.335 1.00 0.00 O ATOM 442 CB ALA A 31 -9.752 -0.569 0.783 1.00 0.00 C ATOM 0 H ALA A 31 -8.937 -2.616 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.013 -0.867 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -9.356 0.309 1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.363 -0.252 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -10.363 -1.147 1.476 1.00 0.00 H new ATOM 448 N THR A 32 -7.084 -2.976 1.399 1.00 0.00 N ATOM 449 CA THR A 32 -6.156 -3.414 2.429 1.00 0.00 C ATOM 450 C THR A 32 -4.730 -3.326 1.902 1.00 0.00 C ATOM 451 O THR A 32 -4.340 -4.090 1.021 1.00 0.00 O ATOM 452 CB THR A 32 -6.460 -4.855 2.879 1.00 0.00 C ATOM 453 OG1 THR A 32 -7.866 -4.996 3.137 1.00 0.00 O ATOM 454 CG2 THR A 32 -5.673 -5.213 4.133 1.00 0.00 C ATOM 0 H THR A 32 -7.254 -3.664 0.665 1.00 0.00 H new ATOM 0 HA THR A 32 -6.270 -2.760 3.293 1.00 0.00 H new ATOM 0 HB THR A 32 -6.162 -5.533 2.079 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.013 -5.102 4.100 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.906 -6.236 4.429 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.606 -5.129 3.929 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.943 -4.531 4.939 1.00 0.00 H new ATOM 462 N CYS A 33 -3.968 -2.377 2.425 1.00 0.00 N ATOM 463 CA CYS A 33 -2.593 -2.175 1.985 1.00 0.00 C ATOM 464 C CYS A 33 -1.708 -3.368 2.300 1.00 0.00 C ATOM 465 O CYS A 33 -1.772 -3.951 3.382 1.00 0.00 O ATOM 466 CB CYS A 33 -1.994 -0.923 2.624 1.00 0.00 C ATOM 467 SG CYS A 33 -2.664 0.649 1.991 1.00 0.00 S ATOM 0 H CYS A 33 -4.277 -1.734 3.154 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.630 -2.053 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.160 -0.966 3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.915 -0.932 2.467 1.00 0.00 H new ATOM 472 N THR A 34 -0.909 -3.729 1.321 1.00 0.00 N ATOM 473 CA THR A 34 0.037 -4.823 1.431 1.00 0.00 C ATOM 474 C THR A 34 1.288 -4.489 0.620 1.00 0.00 C ATOM 475 O THR A 34 1.198 -4.108 -0.549 1.00 0.00 O ATOM 476 CB THR A 34 -0.570 -6.146 0.927 1.00 0.00 C ATOM 477 OG1 THR A 34 -1.917 -6.272 1.401 1.00 0.00 O ATOM 478 CG2 THR A 34 0.250 -7.336 1.402 1.00 0.00 C ATOM 0 H THR A 34 -0.896 -3.266 0.412 1.00 0.00 H new ATOM 0 HA THR A 34 0.293 -4.951 2.483 1.00 0.00 H new ATOM 0 HB THR A 34 -0.563 -6.133 -0.163 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.300 -7.114 1.077 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.199 -8.258 1.033 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.268 -7.251 1.022 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.269 -7.353 2.492 1.00 0.00 H new ATOM 486 N CYS A 35 2.446 -4.604 1.243 1.00 0.00 N ATOM 487 CA CYS A 35 3.696 -4.295 0.567 1.00 0.00 C ATOM 488 C CYS A 35 4.283 -5.534 -0.101 1.00 0.00 C ATOM 489 O CYS A 35 3.888 -6.662 0.200 1.00 0.00 O ATOM 490 CB CYS A 35 4.693 -3.694 1.556 1.00 0.00 C ATOM 491 SG CYS A 35 4.171 -2.092 2.249 1.00 0.00 S ATOM 0 H CYS A 35 2.549 -4.907 2.211 1.00 0.00 H new ATOM 0 HA CYS A 35 3.490 -3.563 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.849 -4.399 2.373 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.654 -3.567 1.057 1.00 0.00 H new ATOM 496 N GLY A 36 5.230 -5.309 -1.011 1.00 0.00 N ATOM 497 CA GLY A 36 5.866 -6.400 -1.734 1.00 0.00 C ATOM 498 C GLY A 36 6.670 -7.320 -0.838 1.00 0.00 C ATOM 499 O GLY A 36 6.935 -8.469 -1.186 1.00 0.00 O ATOM 0 H GLY A 36 5.571 -4.381 -1.262 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.101 -6.982 -2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.521 -5.986 -2.501 1.00 0.00 H new ATOM 503 N LYS A 37 7.081 -6.802 0.304 1.00 0.00 N ATOM 504 CA LYS A 37 7.852 -7.581 1.259 1.00 0.00 C ATOM 505 C LYS A 37 7.179 -7.555 2.623 1.00 0.00 C ATOM 506 O LYS A 37 7.843 -7.395 3.646 1.00 0.00 O ATOM 507 CB LYS A 37 9.286 -7.057 1.358 1.00 0.00 C ATOM 508 CG LYS A 37 10.166 -7.496 0.200 1.00 0.00 C ATOM 509 CD LYS A 37 11.639 -7.465 0.573 1.00 0.00 C ATOM 510 CE LYS A 37 12.481 -8.245 -0.425 1.00 0.00 C ATOM 511 NZ LYS A 37 12.042 -9.665 -0.532 1.00 0.00 N ATOM 0 H LYS A 37 6.894 -5.842 0.595 1.00 0.00 H new ATOM 0 HA LYS A 37 7.893 -8.612 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.266 -5.968 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.728 -7.402 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.889 -8.505 -0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.993 -6.844 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.984 -6.432 0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.772 -7.885 1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.416 -7.770 -1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.528 -8.210 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.828 -10.245 -0.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.754 -10.011 0.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.237 -9.731 -1.188 1.00 0.00 H new ATOM 525 N GLN A 38 5.855 -7.707 2.606 1.00 0.00 N ATOM 526 CA GLN A 38 5.046 -7.708 3.822 1.00 0.00 C ATOM 527 C GLN A 38 5.190 -6.385 4.564 1.00 0.00 C ATOM 528 O GLN A 38 5.419 -5.353 3.895 1.00 0.00 O ATOM 529 CB GLN A 38 5.428 -8.880 4.736 1.00 0.00 C ATOM 530 CG GLN A 38 5.064 -10.242 4.166 1.00 0.00 C ATOM 531 CD GLN A 38 5.422 -11.387 5.096 1.00 0.00 C ATOM 532 OE1 GLN A 38 6.392 -11.320 5.847 1.00 0.00 O ATOM 533 NE2 GLN A 38 4.637 -12.453 5.050 1.00 0.00 N ATOM 534 OXT GLN A 38 5.073 -6.377 5.804 1.00 0.00 O ATOM 0 H GLN A 38 5.315 -7.833 1.750 1.00 0.00 H new ATOM 0 HA GLN A 38 4.003 -7.830 3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 38 6.501 -8.849 4.923 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.933 -8.755 5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.994 -10.270 3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.576 -10.380 3.214 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.840 -12.473 4.413 1.00 0.00 H new ATOM 0 HE22 GLN A 38 4.829 -13.254 5.651 1.00 0.00 H new TER 543 GLN A 38