USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 CYS N :NH3+ -151:sc= 0.582 (180deg=0.132) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0254 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.105 X(o=-0.11,f=0.34) USER MOD Single : A 10 ASN : amide:sc= -0.467 K(o=-0.47,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -39:sc= 0.606 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= -0.0324 (180deg=-0.225) USER MOD Single : A 36 ASN : amide:sc= -0.0138 K(o=-0.014,f=-1.3) USER MOD Single : A 37 SER OG : rot 180:sc= -0.128 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.530 0.405 1.051 1.00 72.02 N ATOM 2 CA CYS A 1 2.163 0.272 -0.256 1.00 12.22 C ATOM 3 C CYS A 1 3.323 -0.718 -0.200 1.00 52.31 C ATOM 4 O CYS A 1 3.897 -0.957 0.861 1.00 24.24 O ATOM 5 CB CYS A 1 2.662 1.633 -0.744 1.00 44.34 C ATOM 6 SG CYS A 1 3.523 2.610 0.529 1.00 3.45 S ATOM 0 H1 CYS A 1 0.526 0.647 0.928 1.00 72.02 H new ATOM 0 H2 CYS A 1 1.608 -0.494 1.568 1.00 72.02 H new ATOM 0 H3 CYS A 1 2.004 1.157 1.591 1.00 72.02 H new ATOM 0 HA CYS A 1 1.419 -0.107 -0.956 1.00 12.22 H new ATOM 0 HB2 CYS A 1 3.336 1.480 -1.587 1.00 44.34 H new ATOM 0 HB3 CYS A 1 1.813 2.207 -1.115 1.00 44.34 H new ATOM 11 N ALA A 2 3.661 -1.289 -1.351 1.00 63.32 N ATOM 12 CA ALA A 2 4.753 -2.251 -1.434 1.00 45.04 C ATOM 13 C ALA A 2 6.106 -1.557 -1.316 1.00 22.13 C ATOM 14 O ALA A 2 6.179 -0.366 -1.014 1.00 41.12 O ATOM 15 CB ALA A 2 4.671 -3.032 -2.738 1.00 2.42 C ATOM 0 H ALA A 2 3.195 -1.102 -2.239 1.00 63.32 H new ATOM 0 HA ALA A 2 4.656 -2.946 -0.600 1.00 45.04 H new ATOM 0 HB1 ALA A 2 5.493 -3.747 -2.786 1.00 2.42 H new ATOM 0 HB2 ALA A 2 3.722 -3.566 -2.783 1.00 2.42 H new ATOM 0 HB3 ALA A 2 4.739 -2.343 -3.580 1.00 2.42 H new ATOM 21 N SER A 3 7.175 -2.310 -1.554 1.00 23.10 N ATOM 22 CA SER A 3 8.526 -1.768 -1.469 1.00 43.11 C ATOM 23 C SER A 3 9.366 -2.211 -2.664 1.00 35.23 C ATOM 24 O SER A 3 8.905 -2.975 -3.512 1.00 53.14 O ATOM 25 CB SER A 3 9.196 -2.213 -0.168 1.00 3.34 C ATOM 26 OG SER A 3 10.401 -1.501 0.055 1.00 43.12 O ATOM 0 H SER A 3 7.132 -3.297 -1.807 1.00 23.10 H new ATOM 0 HA SER A 3 8.455 -0.680 -1.480 1.00 43.11 H new ATOM 0 HB2 SER A 3 8.515 -2.053 0.668 1.00 3.34 H new ATOM 0 HB3 SER A 3 9.404 -3.282 -0.210 1.00 3.34 H new ATOM 0 HG SER A 3 10.809 -1.803 0.894 1.00 43.12 H new ATOM 32 N LYS A 4 10.601 -1.726 -2.723 1.00 61.21 N ATOM 33 CA LYS A 4 11.508 -2.072 -3.812 1.00 14.43 C ATOM 34 C LYS A 4 11.731 -3.579 -3.876 1.00 72.13 C ATOM 35 O LYS A 4 11.922 -4.232 -2.851 1.00 42.04 O ATOM 36 CB LYS A 4 12.848 -1.354 -3.634 1.00 74.10 C ATOM 37 CG LYS A 4 13.672 -1.883 -2.473 1.00 15.03 C ATOM 38 CD LYS A 4 14.941 -1.072 -2.275 1.00 0.24 C ATOM 39 CE LYS A 4 15.874 -1.733 -1.272 1.00 65.55 C ATOM 40 NZ LYS A 4 17.298 -1.655 -1.704 1.00 55.22 N ATOM 0 H LYS A 4 10.998 -1.092 -2.030 1.00 61.21 H new ATOM 0 HA LYS A 4 11.052 -1.750 -4.748 1.00 14.43 H new ATOM 0 HB2 LYS A 4 13.427 -1.450 -4.553 1.00 74.10 H new ATOM 0 HB3 LYS A 4 12.663 -0.290 -3.483 1.00 74.10 H new ATOM 0 HG2 LYS A 4 13.076 -1.856 -1.561 1.00 15.03 H new ATOM 0 HG3 LYS A 4 13.930 -2.926 -2.655 1.00 15.03 H new ATOM 0 HD2 LYS A 4 15.454 -0.958 -3.230 1.00 0.24 H new ATOM 0 HD3 LYS A 4 14.684 -0.071 -1.929 1.00 0.24 H new ATOM 0 HE2 LYS A 4 15.762 -1.252 -0.300 1.00 65.55 H new ATOM 0 HE3 LYS A 4 15.590 -2.778 -1.145 1.00 65.55 H new ATOM 0 HZ1 LYS A 4 17.902 -2.116 -0.994 1.00 55.22 H new ATOM 0 HZ2 LYS A 4 17.410 -2.136 -2.619 1.00 55.22 H new ATOM 0 HZ3 LYS A 4 17.577 -0.658 -1.801 1.00 55.22 H new ATOM 54 N ASN A 5 11.706 -4.125 -5.088 1.00 2.01 N ATOM 55 CA ASN A 5 11.907 -5.556 -5.286 1.00 11.13 C ATOM 56 C ASN A 5 10.706 -6.349 -4.780 1.00 55.22 C ATOM 57 O ASN A 5 10.755 -7.574 -4.683 1.00 62.41 O ATOM 58 CB ASN A 5 13.176 -6.018 -4.567 1.00 62.11 C ATOM 59 CG ASN A 5 13.831 -7.201 -5.254 1.00 44.20 C ATOM 60 OD1 ASN A 5 13.153 -8.056 -5.823 1.00 61.21 O ATOM 61 ND2 ASN A 5 15.157 -7.254 -5.203 1.00 63.14 N ATOM 0 H ASN A 5 11.549 -3.598 -5.947 1.00 2.01 H new ATOM 0 HA ASN A 5 12.016 -5.738 -6.355 1.00 11.13 H new ATOM 0 HB2 ASN A 5 13.885 -5.191 -4.519 1.00 62.11 H new ATOM 0 HB3 ASN A 5 12.931 -6.288 -3.540 1.00 62.11 H new ATOM 0 HD21 ASN A 5 15.654 -8.026 -5.647 1.00 63.14 H new ATOM 0 HD22 ASN A 5 15.678 -6.522 -4.720 1.00 63.14 H new ATOM 68 N GLU A 6 9.627 -5.640 -4.460 1.00 45.33 N ATOM 69 CA GLU A 6 8.414 -6.278 -3.965 1.00 14.24 C ATOM 70 C GLU A 6 7.391 -6.445 -5.085 1.00 32.54 C ATOM 71 O GLU A 6 7.513 -5.836 -6.147 1.00 53.12 O ATOM 72 CB GLU A 6 7.808 -5.456 -2.825 1.00 31.23 C ATOM 73 CG GLU A 6 7.067 -6.295 -1.797 1.00 53.21 C ATOM 74 CD GLU A 6 7.309 -5.824 -0.376 1.00 73.30 C ATOM 75 OE1 GLU A 6 8.339 -6.216 0.211 1.00 64.25 O ATOM 76 OE2 GLU A 6 6.468 -5.065 0.149 1.00 21.25 O ATOM 0 H GLU A 6 9.569 -4.624 -4.535 1.00 45.33 H new ATOM 0 HA GLU A 6 8.681 -7.266 -3.590 1.00 14.24 H new ATOM 0 HB2 GLU A 6 8.603 -4.902 -2.325 1.00 31.23 H new ATOM 0 HB3 GLU A 6 7.122 -4.720 -3.244 1.00 31.23 H new ATOM 0 HG2 GLU A 6 5.998 -6.263 -2.009 1.00 53.21 H new ATOM 0 HG3 GLU A 6 7.379 -7.335 -1.889 1.00 53.21 H new ATOM 83 N ARG A 7 6.383 -7.277 -4.838 1.00 45.44 N ATOM 84 CA ARG A 7 5.340 -7.527 -5.826 1.00 4.52 C ATOM 85 C ARG A 7 4.381 -6.343 -5.914 1.00 72.43 C ATOM 86 O ARG A 7 3.922 -5.824 -4.896 1.00 65.40 O ATOM 87 CB ARG A 7 4.567 -8.798 -5.472 1.00 25.42 C ATOM 88 CG ARG A 7 3.980 -8.784 -4.070 1.00 52.42 C ATOM 89 CD ARG A 7 3.109 -10.004 -3.819 1.00 34.44 C ATOM 90 NE ARG A 7 3.271 -10.522 -2.463 1.00 34.42 N ATOM 91 CZ ARG A 7 4.325 -11.227 -2.066 1.00 74.14 C ATOM 92 NH1 ARG A 7 5.305 -11.496 -2.918 1.00 12.12 N ATOM 93 NH2 ARG A 7 4.400 -11.664 -0.816 1.00 32.12 N ATOM 0 H ARG A 7 6.267 -7.788 -3.963 1.00 45.44 H new ATOM 0 HA ARG A 7 5.817 -7.659 -6.797 1.00 4.52 H new ATOM 0 HB2 ARG A 7 3.761 -8.935 -6.193 1.00 25.42 H new ATOM 0 HB3 ARG A 7 5.232 -9.656 -5.570 1.00 25.42 H new ATOM 0 HG2 ARG A 7 4.786 -8.754 -3.337 1.00 52.42 H new ATOM 0 HG3 ARG A 7 3.389 -7.879 -3.931 1.00 52.42 H new ATOM 0 HD2 ARG A 7 2.064 -9.744 -3.985 1.00 34.44 H new ATOM 0 HD3 ARG A 7 3.361 -10.784 -4.538 1.00 34.44 H new ATOM 0 HE ARG A 7 2.534 -10.332 -1.783 1.00 34.42 H new ATOM 0 HH11 ARG A 7 5.251 -11.162 -3.880 1.00 12.12 H new ATOM 0 HH12 ARG A 7 6.113 -12.037 -2.611 1.00 12.12 H new ATOM 0 HH21 ARG A 7 3.648 -11.459 -0.158 1.00 32.12 H new ATOM 0 HH22 ARG A 7 5.210 -12.205 -0.513 1.00 32.12 H new ATOM 107 N CYS A 8 4.082 -5.921 -7.138 1.00 75.32 N ATOM 108 CA CYS A 8 3.178 -4.799 -7.361 1.00 72.20 C ATOM 109 C CYS A 8 2.116 -5.153 -8.399 1.00 25.33 C ATOM 110 O CYS A 8 2.095 -6.265 -8.926 1.00 42.52 O ATOM 111 CB CYS A 8 3.963 -3.568 -7.818 1.00 32.00 C ATOM 112 SG CYS A 8 4.522 -3.644 -9.550 1.00 41.50 S ATOM 0 H CYS A 8 4.453 -6.339 -7.991 1.00 75.32 H new ATOM 0 HA CYS A 8 2.679 -4.574 -6.419 1.00 72.20 H new ATOM 0 HB2 CYS A 8 3.340 -2.683 -7.687 1.00 32.00 H new ATOM 0 HB3 CYS A 8 4.832 -3.444 -7.172 1.00 32.00 H new ATOM 117 N GLY A 9 1.237 -4.199 -8.687 1.00 15.02 N ATOM 118 CA GLY A 9 0.185 -4.429 -9.660 1.00 13.12 C ATOM 119 C GLY A 9 0.245 -3.455 -10.820 1.00 63.31 C ATOM 120 O GLY A 9 0.850 -2.389 -10.714 1.00 22.55 O ATOM 0 H GLY A 9 1.234 -3.271 -8.264 1.00 15.02 H new ATOM 0 HA2 GLY A 9 0.263 -5.448 -10.040 1.00 13.12 H new ATOM 0 HA3 GLY A 9 -0.785 -4.345 -9.169 1.00 13.12 H new ATOM 124 N ASN A 10 -0.382 -3.823 -11.933 1.00 32.15 N ATOM 125 CA ASN A 10 -0.395 -2.975 -13.119 1.00 10.22 C ATOM 126 C ASN A 10 -1.500 -3.401 -14.081 1.00 21.44 C ATOM 127 O ASN A 10 -1.444 -4.482 -14.666 1.00 31.52 O ATOM 128 CB ASN A 10 0.961 -3.030 -13.825 1.00 50.04 C ATOM 129 CG ASN A 10 1.090 -1.980 -14.912 1.00 11.12 C ATOM 130 OD1 ASN A 10 0.107 -1.614 -15.557 1.00 63.41 O ATOM 131 ND2 ASN A 10 2.306 -1.489 -15.119 1.00 65.40 N ATOM 0 H ASN A 10 -0.888 -4.703 -12.038 1.00 32.15 H new ATOM 0 HA ASN A 10 -0.590 -1.951 -12.801 1.00 10.22 H new ATOM 0 HB2 ASN A 10 1.755 -2.889 -13.092 1.00 50.04 H new ATOM 0 HB3 ASN A 10 1.101 -4.019 -14.261 1.00 50.04 H new ATOM 0 HD21 ASN A 10 2.454 -0.779 -15.836 1.00 65.40 H new ATOM 0 HD22 ASN A 10 3.092 -1.822 -14.561 1.00 65.40 H new ATOM 138 N ALA A 11 -2.503 -2.544 -14.239 1.00 3.30 N ATOM 139 CA ALA A 11 -3.619 -2.830 -15.131 1.00 70.13 C ATOM 140 C ALA A 11 -3.138 -3.034 -16.564 1.00 53.21 C ATOM 141 O ALA A 11 -3.703 -3.834 -17.311 1.00 42.25 O ATOM 142 CB ALA A 11 -4.644 -1.707 -15.071 1.00 72.42 C ATOM 0 H ALA A 11 -2.565 -1.645 -13.760 1.00 3.30 H new ATOM 0 HA ALA A 11 -4.090 -3.755 -14.798 1.00 70.13 H new ATOM 0 HB1 ALA A 11 -5.472 -1.934 -15.742 1.00 72.42 H new ATOM 0 HB2 ALA A 11 -5.019 -1.611 -14.052 1.00 72.42 H new ATOM 0 HB3 ALA A 11 -4.176 -0.771 -15.376 1.00 72.42 H new ATOM 148 N LEU A 12 -2.094 -2.305 -16.942 1.00 25.43 N ATOM 149 CA LEU A 12 -1.537 -2.406 -18.286 1.00 43.23 C ATOM 150 C LEU A 12 -1.064 -3.827 -18.575 1.00 41.12 C ATOM 151 O LEU A 12 -0.915 -4.219 -19.733 1.00 22.22 O ATOM 152 CB LEU A 12 -0.374 -1.426 -18.453 1.00 12.43 C ATOM 153 CG LEU A 12 -0.134 -0.903 -19.870 1.00 34.14 C ATOM 154 CD1 LEU A 12 -1.023 0.298 -20.153 1.00 50.11 C ATOM 155 CD2 LEU A 12 1.331 -0.542 -20.064 1.00 61.31 C ATOM 0 H LEU A 12 -1.616 -1.637 -16.337 1.00 25.43 H new ATOM 0 HA LEU A 12 -2.323 -2.153 -18.997 1.00 43.23 H new ATOM 0 HB2 LEU A 12 -0.547 -0.573 -17.797 1.00 12.43 H new ATOM 0 HB3 LEU A 12 0.538 -1.913 -18.108 1.00 12.43 H new ATOM 0 HG LEU A 12 -0.389 -1.693 -20.577 1.00 34.14 H new ATOM 0 HD11 LEU A 12 -0.839 0.657 -21.166 1.00 50.11 H new ATOM 0 HD12 LEU A 12 -2.069 0.007 -20.056 1.00 50.11 H new ATOM 0 HD13 LEU A 12 -0.799 1.092 -19.441 1.00 50.11 H new ATOM 0 HD21 LEU A 12 1.483 -0.172 -21.078 1.00 61.31 H new ATOM 0 HD22 LEU A 12 1.613 0.231 -19.349 1.00 61.31 H new ATOM 0 HD23 LEU A 12 1.948 -1.426 -19.904 1.00 61.31 H new ATOM 167 N TYR A 13 -0.832 -4.594 -17.516 1.00 62.21 N ATOM 168 CA TYR A 13 -0.376 -5.972 -17.656 1.00 22.12 C ATOM 169 C TYR A 13 -1.431 -6.949 -17.147 1.00 21.44 C ATOM 170 O TYR A 13 -1.141 -8.119 -16.897 1.00 14.34 O ATOM 171 CB TYR A 13 0.935 -6.177 -16.895 1.00 20.34 C ATOM 172 CG TYR A 13 2.165 -5.835 -17.704 1.00 63.54 C ATOM 173 CD1 TYR A 13 2.626 -4.527 -17.785 1.00 61.04 C ATOM 174 CD2 TYR A 13 2.866 -6.820 -18.389 1.00 64.31 C ATOM 175 CE1 TYR A 13 3.749 -4.210 -18.525 1.00 3.25 C ATOM 176 CE2 TYR A 13 3.991 -6.512 -19.129 1.00 63.54 C ATOM 177 CZ TYR A 13 4.429 -5.206 -19.194 1.00 53.13 C ATOM 178 OH TYR A 13 5.548 -4.895 -19.932 1.00 30.02 O ATOM 0 H TYR A 13 -0.952 -4.285 -16.551 1.00 62.21 H new ATOM 0 HA TYR A 13 -0.208 -6.167 -18.715 1.00 22.12 H new ATOM 0 HB2 TYR A 13 0.922 -5.564 -15.994 1.00 20.34 H new ATOM 0 HB3 TYR A 13 1.000 -7.216 -16.573 1.00 20.34 H new ATOM 0 HD1 TYR A 13 2.098 -3.745 -17.261 1.00 61.04 H new ATOM 0 HD2 TYR A 13 2.525 -7.844 -18.342 1.00 64.31 H new ATOM 0 HE1 TYR A 13 4.092 -3.188 -18.579 1.00 3.25 H new ATOM 0 HE2 TYR A 13 4.525 -7.290 -19.654 1.00 63.54 H new ATOM 0 HH TYR A 13 5.909 -5.710 -20.339 1.00 30.02 H new ATOM 188 N GLY A 14 -2.658 -6.460 -16.996 1.00 0.11 N ATOM 189 CA GLY A 14 -3.739 -7.302 -16.518 1.00 0.00 C ATOM 190 C GLY A 14 -3.431 -7.935 -15.176 1.00 1.15 C ATOM 191 O GLY A 14 -3.935 -9.013 -14.858 1.00 3.22 O ATOM 0 H GLY A 14 -2.923 -5.496 -17.196 1.00 0.11 H new ATOM 0 HA2 GLY A 14 -4.649 -6.708 -16.436 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.935 -8.086 -17.249 1.00 0.00 H new ATOM 195 N THR A 15 -2.599 -7.265 -14.384 1.00 41.10 N ATOM 196 CA THR A 15 -2.222 -7.769 -13.070 1.00 23.32 C ATOM 197 C THR A 15 -2.796 -6.896 -11.960 1.00 70.11 C ATOM 198 O THR A 15 -2.577 -5.685 -11.932 1.00 45.01 O ATOM 199 CB THR A 15 -0.691 -7.838 -12.913 1.00 21.53 C ATOM 200 OG1 THR A 15 -0.143 -6.516 -12.869 1.00 63.32 O ATOM 201 CG2 THR A 15 -0.064 -8.615 -14.060 1.00 63.53 C ATOM 0 H THR A 15 -2.174 -6.371 -14.631 1.00 41.10 H new ATOM 0 HA THR A 15 -2.635 -8.775 -12.987 1.00 23.32 H new ATOM 0 HB THR A 15 -0.466 -8.355 -11.980 1.00 21.53 H new ATOM 0 HG1 THR A 15 -0.614 -5.945 -13.511 1.00 63.32 H new ATOM 0 HG21 THR A 15 1.017 -8.650 -13.927 1.00 63.53 H new ATOM 0 HG22 THR A 15 -0.461 -9.630 -14.072 1.00 63.53 H new ATOM 0 HG23 THR A 15 -0.298 -8.123 -15.004 1.00 63.53 H new ATOM 209 N LYS A 16 -3.532 -7.518 -11.046 1.00 34.14 N ATOM 210 CA LYS A 16 -4.138 -6.798 -9.931 1.00 65.41 C ATOM 211 C LYS A 16 -3.262 -6.890 -8.685 1.00 53.42 C ATOM 212 O LYS A 16 -3.254 -7.907 -7.994 1.00 22.12 O ATOM 213 CB LYS A 16 -5.530 -7.359 -9.631 1.00 42.54 C ATOM 214 CG LYS A 16 -5.550 -8.864 -9.432 1.00 62.22 C ATOM 215 CD LYS A 16 -6.448 -9.549 -10.448 1.00 72.24 C ATOM 216 CE LYS A 16 -7.195 -10.721 -9.831 1.00 75.31 C ATOM 217 NZ LYS A 16 -8.533 -10.917 -10.456 1.00 20.33 N ATOM 0 H LYS A 16 -3.724 -8.520 -11.055 1.00 34.14 H new ATOM 0 HA LYS A 16 -4.229 -5.749 -10.214 1.00 65.41 H new ATOM 0 HB2 LYS A 16 -5.921 -6.877 -8.735 1.00 42.54 H new ATOM 0 HB3 LYS A 16 -6.201 -7.100 -10.450 1.00 42.54 H new ATOM 0 HG2 LYS A 16 -4.537 -9.257 -9.517 1.00 62.22 H new ATOM 0 HG3 LYS A 16 -5.897 -9.094 -8.425 1.00 62.22 H new ATOM 0 HD2 LYS A 16 -7.163 -8.829 -10.846 1.00 72.24 H new ATOM 0 HD3 LYS A 16 -5.848 -9.900 -11.287 1.00 72.24 H new ATOM 0 HE2 LYS A 16 -6.604 -11.630 -9.946 1.00 75.31 H new ATOM 0 HE3 LYS A 16 -7.315 -10.552 -8.761 1.00 75.31 H new ATOM 0 HZ1 LYS A 16 -9.010 -11.725 -10.008 1.00 20.33 H new ATOM 0 HZ2 LYS A 16 -9.107 -10.060 -10.324 1.00 20.33 H new ATOM 0 HZ3 LYS A 16 -8.417 -11.103 -11.473 1.00 20.33 H new ATOM 231 N GLY A 17 -2.527 -5.818 -8.404 1.00 14.32 N ATOM 232 CA GLY A 17 -1.660 -5.798 -7.240 1.00 52.54 C ATOM 233 C GLY A 17 -1.569 -4.423 -6.609 1.00 13.52 C ATOM 234 O GLY A 17 -2.097 -3.440 -7.130 1.00 73.23 O ATOM 0 H GLY A 17 -2.516 -4.964 -8.961 1.00 14.32 H new ATOM 0 HA2 GLY A 17 -2.031 -6.509 -6.502 1.00 52.54 H new ATOM 0 HA3 GLY A 17 -0.662 -6.129 -7.528 1.00 52.54 H new ATOM 238 N PRO A 18 -0.887 -4.340 -5.457 1.00 62.11 N ATOM 239 CA PRO A 18 -0.714 -3.080 -4.728 1.00 64.11 C ATOM 240 C PRO A 18 0.209 -2.110 -5.458 1.00 22.20 C ATOM 241 O PRO A 18 0.619 -2.361 -6.591 1.00 30.25 O ATOM 242 CB PRO A 18 -0.086 -3.520 -3.403 1.00 34.30 C ATOM 243 CG PRO A 18 0.601 -4.804 -3.717 1.00 73.32 C ATOM 244 CD PRO A 18 -0.231 -5.470 -4.778 1.00 73.30 C ATOM 0 HA PRO A 18 -1.656 -2.544 -4.612 1.00 64.11 H new ATOM 0 HB2 PRO A 18 0.618 -2.775 -3.032 1.00 34.30 H new ATOM 0 HB3 PRO A 18 -0.844 -3.655 -2.631 1.00 34.30 H new ATOM 0 HG2 PRO A 18 1.616 -4.627 -4.071 1.00 73.32 H new ATOM 0 HG3 PRO A 18 0.678 -5.433 -2.830 1.00 73.32 H new ATOM 0 HD2 PRO A 18 0.384 -6.050 -5.466 1.00 73.30 H new ATOM 0 HD3 PRO A 18 -0.959 -6.156 -4.346 1.00 73.30 H new ATOM 252 N GLY A 19 0.533 -1.000 -4.801 1.00 22.50 N ATOM 253 CA GLY A 19 1.406 -0.010 -5.403 1.00 40.24 C ATOM 254 C GLY A 19 2.667 0.221 -4.594 1.00 71.21 C ATOM 255 O GLY A 19 2.626 0.258 -3.364 1.00 11.10 O ATOM 0 H GLY A 19 0.206 -0.769 -3.863 1.00 22.50 H new ATOM 0 HA2 GLY A 19 1.677 -0.333 -6.408 1.00 40.24 H new ATOM 0 HA3 GLY A 19 0.866 0.931 -5.505 1.00 40.24 H new ATOM 259 N CYS A 20 3.792 0.374 -5.285 1.00 14.31 N ATOM 260 CA CYS A 20 5.071 0.600 -4.624 1.00 10.25 C ATOM 261 C CYS A 20 5.112 1.981 -3.976 1.00 43.42 C ATOM 262 O CYS A 20 4.726 2.978 -4.588 1.00 21.10 O ATOM 263 CB CYS A 20 6.219 0.460 -5.626 1.00 34.14 C ATOM 264 SG CYS A 20 6.096 -1.010 -6.695 1.00 43.31 S ATOM 0 H CYS A 20 3.843 0.345 -6.303 1.00 14.31 H new ATOM 0 HA CYS A 20 5.186 -0.152 -3.843 1.00 10.25 H new ATOM 0 HB2 CYS A 20 6.251 1.351 -6.253 1.00 34.14 H new ATOM 0 HB3 CYS A 20 7.161 0.421 -5.080 1.00 34.14 H new ATOM 269 N CYS A 21 5.584 2.033 -2.735 1.00 13.01 N ATOM 270 CA CYS A 21 5.676 3.291 -2.003 1.00 61.42 C ATOM 271 C CYS A 21 6.401 4.349 -2.830 1.00 14.00 C ATOM 272 O CYS A 21 6.022 5.519 -2.828 1.00 11.55 O ATOM 273 CB CYS A 21 6.404 3.079 -0.674 1.00 43.23 C ATOM 274 SG CYS A 21 5.430 2.176 0.572 1.00 70.31 S ATOM 0 H CYS A 21 5.909 1.218 -2.215 1.00 13.01 H new ATOM 0 HA CYS A 21 4.664 3.642 -1.803 1.00 61.42 H new ATOM 0 HB2 CYS A 21 7.329 2.534 -0.862 1.00 43.23 H new ATOM 0 HB3 CYS A 21 6.684 4.050 -0.266 1.00 43.23 H new ATOM 279 N ASN A 22 7.445 3.928 -3.536 1.00 75.35 N ATOM 280 CA ASN A 22 8.223 4.839 -4.368 1.00 34.11 C ATOM 281 C ASN A 22 9.078 4.067 -5.368 1.00 74.21 C ATOM 282 O ASN A 22 9.938 3.275 -4.985 1.00 11.44 O ATOM 283 CB ASN A 22 9.114 5.724 -3.495 1.00 12.34 C ATOM 284 CG ASN A 22 9.680 6.907 -4.258 1.00 35.45 C ATOM 285 OD1 ASN A 22 8.937 7.692 -4.847 1.00 30.11 O ATOM 286 ND2 ASN A 22 11.001 7.038 -4.250 1.00 31.03 N ATOM 0 H ASN A 22 7.772 2.962 -3.549 1.00 75.35 H new ATOM 0 HA ASN A 22 7.527 5.469 -4.922 1.00 34.11 H new ATOM 0 HB2 ASN A 22 8.538 6.086 -2.643 1.00 12.34 H new ATOM 0 HB3 ASN A 22 9.934 5.127 -3.095 1.00 12.34 H new ATOM 0 HD21 ASN A 22 11.440 7.814 -4.746 1.00 31.03 H new ATOM 0 HD22 ASN A 22 11.577 6.363 -3.748 1.00 31.03 H new ATOM 293 N GLY A 23 8.834 4.304 -6.654 1.00 24.23 N ATOM 294 CA GLY A 23 9.590 3.624 -7.689 1.00 62.23 C ATOM 295 C GLY A 23 8.707 3.113 -8.811 1.00 4.42 C ATOM 296 O GLY A 23 7.505 2.924 -8.628 1.00 33.03 O ATOM 0 H GLY A 23 8.127 4.954 -6.997 1.00 24.23 H new ATOM 0 HA2 GLY A 23 10.334 4.307 -8.099 1.00 62.23 H new ATOM 0 HA3 GLY A 23 10.133 2.788 -7.248 1.00 62.23 H new ATOM 300 N LYS A 24 9.304 2.891 -9.977 1.00 2.11 N ATOM 301 CA LYS A 24 8.565 2.400 -11.134 1.00 2.01 C ATOM 302 C LYS A 24 8.469 0.878 -11.112 1.00 34.12 C ATOM 303 O LYS A 24 9.405 0.192 -10.700 1.00 12.10 O ATOM 304 CB LYS A 24 9.239 2.860 -12.428 1.00 44.14 C ATOM 305 CG LYS A 24 8.960 4.312 -12.777 1.00 22.11 C ATOM 306 CD LYS A 24 10.060 5.229 -12.269 1.00 20.14 C ATOM 307 CE LYS A 24 9.861 6.658 -12.749 1.00 54.12 C ATOM 308 NZ LYS A 24 11.133 7.432 -12.732 1.00 31.25 N ATOM 0 H LYS A 24 10.298 3.043 -10.146 1.00 2.11 H new ATOM 0 HA LYS A 24 7.556 2.811 -11.091 1.00 2.01 H new ATOM 0 HB2 LYS A 24 10.316 2.717 -12.337 1.00 44.14 H new ATOM 0 HB3 LYS A 24 8.902 2.227 -13.248 1.00 44.14 H new ATOM 0 HG2 LYS A 24 8.869 4.416 -13.858 1.00 22.11 H new ATOM 0 HG3 LYS A 24 8.005 4.614 -12.346 1.00 22.11 H new ATOM 0 HD2 LYS A 24 10.077 5.209 -11.179 1.00 20.14 H new ATOM 0 HD3 LYS A 24 11.028 4.861 -12.610 1.00 20.14 H new ATOM 0 HE2 LYS A 24 9.456 6.648 -13.761 1.00 54.12 H new ATOM 0 HE3 LYS A 24 9.126 7.154 -12.116 1.00 54.12 H new ATOM 0 HZ1 LYS A 24 10.955 8.401 -13.066 1.00 31.25 H new ATOM 0 HZ2 LYS A 24 11.507 7.464 -11.762 1.00 31.25 H new ATOM 0 HZ3 LYS A 24 11.827 6.973 -13.356 1.00 31.25 H new ATOM 322 N CYS A 25 7.332 0.355 -11.559 1.00 14.24 N ATOM 323 CA CYS A 25 7.113 -1.086 -11.591 1.00 54.23 C ATOM 324 C CYS A 25 7.633 -1.686 -12.894 1.00 45.32 C ATOM 325 O CYS A 25 7.488 -1.093 -13.964 1.00 31.31 O ATOM 326 CB CYS A 25 5.624 -1.400 -11.432 1.00 31.35 C ATOM 327 SG CYS A 25 5.085 -1.590 -9.702 1.00 5.55 S ATOM 0 H CYS A 25 6.548 0.908 -11.904 1.00 14.24 H new ATOM 0 HA CYS A 25 7.663 -1.530 -10.761 1.00 54.23 H new ATOM 0 HB2 CYS A 25 5.044 -0.603 -11.897 1.00 31.35 H new ATOM 0 HB3 CYS A 25 5.397 -2.317 -11.975 1.00 31.35 H new ATOM 332 N ILE A 26 8.240 -2.864 -12.796 1.00 3.44 N ATOM 333 CA ILE A 26 8.781 -3.544 -13.966 1.00 2.03 C ATOM 334 C ILE A 26 8.173 -4.934 -14.123 1.00 45.34 C ATOM 335 O ILE A 26 8.498 -5.854 -13.373 1.00 24.31 O ATOM 336 CB ILE A 26 10.314 -3.672 -13.884 1.00 33.42 C ATOM 337 CG1 ILE A 26 10.839 -4.518 -15.046 1.00 3.31 C ATOM 338 CG2 ILE A 26 10.724 -4.281 -12.551 1.00 72.01 C ATOM 339 CD1 ILE A 26 12.299 -4.273 -15.360 1.00 14.33 C ATOM 0 H ILE A 26 8.369 -3.367 -11.918 1.00 3.44 H new ATOM 0 HA ILE A 26 8.522 -2.936 -14.833 1.00 2.03 H new ATOM 0 HB ILE A 26 10.752 -2.676 -13.956 1.00 33.42 H new ATOM 0 HG12 ILE A 26 10.698 -5.573 -14.810 1.00 3.31 H new ATOM 0 HG13 ILE A 26 10.244 -4.309 -15.935 1.00 3.31 H new ATOM 0 HG21 ILE A 26 11.810 -4.365 -12.508 1.00 72.01 H new ATOM 0 HG22 ILE A 26 10.377 -3.644 -11.738 1.00 72.01 H new ATOM 0 HG23 ILE A 26 10.279 -5.271 -12.451 1.00 72.01 H new ATOM 0 HD11 ILE A 26 12.603 -4.906 -16.194 1.00 14.33 H new ATOM 0 HD12 ILE A 26 12.443 -3.226 -15.628 1.00 14.33 H new ATOM 0 HD13 ILE A 26 12.904 -4.510 -14.485 1.00 14.33 H new ATOM 351 N CYS A 27 7.290 -5.079 -15.106 1.00 25.34 N ATOM 352 CA CYS A 27 6.637 -6.357 -15.364 1.00 44.33 C ATOM 353 C CYS A 27 7.374 -7.134 -16.451 1.00 62.12 C ATOM 354 O CYS A 27 7.923 -6.548 -17.385 1.00 14.14 O ATOM 355 CB CYS A 27 5.182 -6.134 -15.779 1.00 34.20 C ATOM 356 SG CYS A 27 4.052 -7.473 -15.276 1.00 45.44 S ATOM 0 H CYS A 27 7.011 -4.328 -15.737 1.00 25.34 H new ATOM 0 HA CYS A 27 6.660 -6.942 -14.444 1.00 44.33 H new ATOM 0 HB2 CYS A 27 4.832 -5.196 -15.348 1.00 34.20 H new ATOM 0 HB3 CYS A 27 5.137 -6.023 -16.862 1.00 34.20 H new ATOM 361 N ARG A 28 7.382 -8.457 -16.323 1.00 11.12 N ATOM 362 CA ARG A 28 8.052 -9.315 -17.293 1.00 13.22 C ATOM 363 C ARG A 28 7.129 -10.441 -17.751 1.00 43.40 C ATOM 364 O ARG A 28 6.185 -10.809 -17.051 1.00 43.02 O ATOM 365 CB ARG A 28 9.330 -9.901 -16.690 1.00 74.32 C ATOM 366 CG ARG A 28 10.150 -10.716 -17.677 1.00 1.21 C ATOM 367 CD ARG A 28 11.633 -10.669 -17.341 1.00 55.42 C ATOM 368 NE ARG A 28 12.468 -10.831 -18.528 1.00 71.00 N ATOM 369 CZ ARG A 28 12.623 -9.889 -19.452 1.00 24.22 C ATOM 370 NH1 ARG A 28 12.004 -8.724 -19.326 1.00 53.11 N ATOM 371 NH2 ARG A 28 13.401 -10.112 -20.504 1.00 34.10 N ATOM 0 H ARG A 28 6.932 -8.958 -15.557 1.00 11.12 H new ATOM 0 HA ARG A 28 8.313 -8.708 -18.160 1.00 13.22 H new ATOM 0 HB2 ARG A 28 9.945 -9.089 -16.303 1.00 74.32 H new ATOM 0 HB3 ARG A 28 9.065 -10.532 -15.842 1.00 74.32 H new ATOM 0 HG2 ARG A 28 9.807 -11.751 -17.670 1.00 1.21 H new ATOM 0 HG3 ARG A 28 9.992 -10.334 -18.686 1.00 1.21 H new ATOM 0 HD2 ARG A 28 11.866 -9.719 -16.861 1.00 55.42 H new ATOM 0 HD3 ARG A 28 11.867 -11.455 -16.623 1.00 55.42 H new ATOM 0 HE ARG A 28 12.959 -11.716 -18.655 1.00 71.00 H new ATOM 0 HH11 ARG A 28 11.407 -8.549 -18.518 1.00 53.11 H new ATOM 0 HH12 ARG A 28 12.125 -8.003 -20.037 1.00 53.11 H new ATOM 0 HH21 ARG A 28 13.880 -11.007 -20.603 1.00 34.10 H new ATOM 0 HH22 ARG A 28 13.520 -9.388 -21.213 1.00 34.10 H new ATOM 385 N THR A 29 7.408 -10.984 -18.932 1.00 25.11 N ATOM 386 CA THR A 29 6.604 -12.066 -19.485 1.00 32.23 C ATOM 387 C THR A 29 7.468 -13.053 -20.261 1.00 24.24 C ATOM 388 O THR A 29 7.669 -12.904 -21.466 1.00 5.20 O ATOM 389 CB THR A 29 5.500 -11.527 -20.414 1.00 31.21 C ATOM 390 OG1 THR A 29 5.912 -10.285 -20.996 1.00 23.44 O ATOM 391 CG2 THR A 29 4.199 -11.328 -19.650 1.00 63.34 C ATOM 0 H THR A 29 8.185 -10.692 -19.524 1.00 25.11 H new ATOM 0 HA THR A 29 6.141 -12.578 -18.641 1.00 32.23 H new ATOM 0 HB THR A 29 5.331 -12.259 -21.204 1.00 31.21 H new ATOM 0 HG1 THR A 29 5.205 -9.950 -21.587 1.00 23.44 H new ATOM 0 HG21 THR A 29 3.434 -10.947 -20.327 1.00 63.34 H new ATOM 0 HG22 THR A 29 3.872 -12.281 -19.233 1.00 63.34 H new ATOM 0 HG23 THR A 29 4.357 -10.614 -18.842 1.00 63.34 H new ATOM 399 N VAL A 30 7.978 -14.063 -19.562 1.00 72.02 N ATOM 400 CA VAL A 30 8.820 -15.076 -20.187 1.00 32.45 C ATOM 401 C VAL A 30 8.547 -16.456 -19.598 1.00 61.22 C ATOM 402 O VAL A 30 8.466 -16.635 -18.383 1.00 33.12 O ATOM 403 CB VAL A 30 10.315 -14.745 -20.019 1.00 34.22 C ATOM 404 CG1 VAL A 30 11.161 -15.619 -20.932 1.00 21.12 C ATOM 405 CG2 VAL A 30 10.567 -13.271 -20.294 1.00 43.41 C ATOM 0 H VAL A 30 7.823 -14.201 -18.563 1.00 72.02 H new ATOM 0 HA VAL A 30 8.574 -15.082 -21.249 1.00 32.45 H new ATOM 0 HB VAL A 30 10.603 -14.953 -18.988 1.00 34.22 H new ATOM 0 HG11 VAL A 30 12.214 -15.371 -20.800 1.00 21.12 H new ATOM 0 HG12 VAL A 30 11.001 -16.668 -20.682 1.00 21.12 H new ATOM 0 HG13 VAL A 30 10.875 -15.445 -21.969 1.00 21.12 H new ATOM 0 HG21 VAL A 30 11.628 -13.054 -20.171 1.00 43.41 H new ATOM 0 HG22 VAL A 30 10.264 -13.034 -21.314 1.00 43.41 H new ATOM 0 HG23 VAL A 30 9.990 -12.666 -19.595 1.00 43.41 H new ATOM 415 N PRO A 31 8.403 -17.457 -20.479 1.00 75.13 N ATOM 416 CA PRO A 31 8.138 -18.840 -20.070 1.00 53.43 C ATOM 417 C PRO A 31 9.075 -19.306 -18.961 1.00 51.24 C ATOM 418 O PRO A 31 8.700 -20.124 -18.122 1.00 74.50 O ATOM 419 CB PRO A 31 8.384 -19.642 -21.351 1.00 13.43 C ATOM 420 CG PRO A 31 8.129 -18.677 -22.457 1.00 10.32 C ATOM 421 CD PRO A 31 8.487 -17.316 -21.943 1.00 20.23 C ATOM 0 HA PRO A 31 7.134 -18.959 -19.662 1.00 53.43 H new ATOM 0 HB2 PRO A 31 9.403 -20.026 -21.388 1.00 13.43 H new ATOM 0 HB3 PRO A 31 7.717 -20.502 -21.414 1.00 13.43 H new ATOM 0 HG2 PRO A 31 8.727 -18.928 -23.333 1.00 10.32 H new ATOM 0 HG3 PRO A 31 7.084 -18.710 -22.764 1.00 10.32 H new ATOM 0 HD2 PRO A 31 9.487 -17.020 -22.259 1.00 20.23 H new ATOM 0 HD3 PRO A 31 7.798 -16.556 -22.311 1.00 20.23 H new ATOM 429 N ARG A 32 10.295 -18.779 -18.964 1.00 21.30 N ATOM 430 CA ARG A 32 11.286 -19.143 -17.958 1.00 40.52 C ATOM 431 C ARG A 32 10.954 -18.505 -16.612 1.00 52.44 C ATOM 432 O ARG A 32 11.584 -17.530 -16.203 1.00 0.45 O ATOM 433 CB ARG A 32 12.683 -18.711 -18.408 1.00 52.34 C ATOM 434 CG ARG A 32 13.783 -19.091 -17.431 1.00 33.32 C ATOM 435 CD ARG A 32 14.913 -19.835 -18.125 1.00 53.14 C ATOM 436 NE ARG A 32 15.628 -20.721 -17.211 1.00 42.12 N ATOM 437 CZ ARG A 32 16.532 -20.298 -16.334 1.00 54.32 C ATOM 438 NH1 ARG A 32 16.828 -19.008 -16.253 1.00 0.03 N ATOM 439 NH2 ARG A 32 17.140 -21.165 -15.536 1.00 23.42 N ATOM 0 H ARG A 32 10.621 -18.099 -19.651 1.00 21.30 H new ATOM 0 HA ARG A 32 11.268 -20.227 -17.842 1.00 40.52 H new ATOM 0 HB2 ARG A 32 12.898 -19.161 -19.377 1.00 52.34 H new ATOM 0 HB3 ARG A 32 12.692 -17.630 -18.549 1.00 52.34 H new ATOM 0 HG2 ARG A 32 14.176 -18.192 -16.956 1.00 33.32 H new ATOM 0 HG3 ARG A 32 13.368 -19.714 -16.639 1.00 33.32 H new ATOM 0 HD2 ARG A 32 14.509 -20.418 -18.953 1.00 53.14 H new ATOM 0 HD3 ARG A 32 15.611 -19.116 -18.553 1.00 53.14 H new ATOM 0 HE ARG A 32 15.422 -21.719 -17.248 1.00 42.12 H new ATOM 0 HH11 ARG A 32 16.361 -18.338 -16.865 1.00 0.03 H new ATOM 0 HH12 ARG A 32 17.522 -18.685 -15.579 1.00 0.03 H new ATOM 0 HH21 ARG A 32 16.914 -22.158 -15.595 1.00 23.42 H new ATOM 0 HH22 ARG A 32 17.834 -20.839 -14.863 1.00 23.42 H new ATOM 453 N LYS A 33 9.959 -19.061 -15.929 1.00 64.21 N ATOM 454 CA LYS A 33 9.543 -18.549 -14.629 1.00 53.43 C ATOM 455 C LYS A 33 9.279 -17.048 -14.695 1.00 41.45 C ATOM 456 O LYS A 33 9.768 -16.284 -13.864 1.00 23.42 O ATOM 457 CB LYS A 33 10.612 -18.843 -13.575 1.00 61.31 C ATOM 458 CG LYS A 33 10.566 -20.265 -13.043 1.00 62.32 C ATOM 459 CD LYS A 33 11.720 -20.543 -12.094 1.00 14.03 C ATOM 460 CE LYS A 33 12.162 -21.997 -12.164 1.00 13.42 C ATOM 461 NZ LYS A 33 12.838 -22.309 -13.453 1.00 75.24 N ATOM 0 H LYS A 33 9.425 -19.867 -16.255 1.00 64.21 H new ATOM 0 HA LYS A 33 8.617 -19.052 -14.348 1.00 53.43 H new ATOM 0 HB2 LYS A 33 11.596 -18.657 -14.006 1.00 61.31 H new ATOM 0 HB3 LYS A 33 10.491 -18.149 -12.743 1.00 61.31 H new ATOM 0 HG2 LYS A 33 9.621 -20.431 -12.526 1.00 62.32 H new ATOM 0 HG3 LYS A 33 10.601 -20.967 -13.876 1.00 62.32 H new ATOM 0 HD2 LYS A 33 12.560 -19.894 -12.341 1.00 14.03 H new ATOM 0 HD3 LYS A 33 11.420 -20.302 -11.074 1.00 14.03 H new ATOM 0 HE2 LYS A 33 12.840 -22.211 -11.337 1.00 13.42 H new ATOM 0 HE3 LYS A 33 11.295 -22.646 -12.042 1.00 13.42 H new ATOM 0 HZ1 LYS A 33 13.412 -23.170 -13.345 1.00 75.24 H new ATOM 0 HZ2 LYS A 33 12.123 -22.461 -14.192 1.00 75.24 H new ATOM 0 HZ3 LYS A 33 13.453 -21.515 -13.724 1.00 75.24 H new ATOM 475 N GLY A 34 8.501 -16.631 -15.690 1.00 30.00 N ATOM 476 CA GLY A 34 8.185 -15.223 -15.845 1.00 30.12 C ATOM 477 C GLY A 34 6.736 -14.993 -16.227 1.00 3.31 C ATOM 478 O GLY A 34 6.445 -14.270 -17.180 1.00 45.21 O ATOM 0 H GLY A 34 8.084 -17.243 -16.391 1.00 30.00 H new ATOM 0 HA2 GLY A 34 8.399 -14.701 -14.912 1.00 30.12 H new ATOM 0 HA3 GLY A 34 8.832 -14.790 -16.608 1.00 30.12 H new ATOM 482 N VAL A 35 5.824 -15.610 -15.483 1.00 1.03 N ATOM 483 CA VAL A 35 4.398 -15.469 -15.749 1.00 34.11 C ATOM 484 C VAL A 35 3.866 -14.146 -15.209 1.00 71.04 C ATOM 485 O VAL A 35 3.240 -14.102 -14.151 1.00 64.21 O ATOM 486 CB VAL A 35 3.593 -16.625 -15.125 1.00 64.44 C ATOM 487 CG1 VAL A 35 2.102 -16.413 -15.335 1.00 51.23 C ATOM 488 CG2 VAL A 35 4.038 -17.958 -15.709 1.00 33.10 C ATOM 0 H VAL A 35 6.048 -16.213 -14.691 1.00 1.03 H new ATOM 0 HA VAL A 35 4.275 -15.493 -16.832 1.00 34.11 H new ATOM 0 HB VAL A 35 3.785 -16.641 -14.052 1.00 64.44 H new ATOM 0 HG11 VAL A 35 1.550 -17.240 -14.887 1.00 51.23 H new ATOM 0 HG12 VAL A 35 1.798 -15.477 -14.866 1.00 51.23 H new ATOM 0 HG13 VAL A 35 1.887 -16.370 -16.403 1.00 51.23 H new ATOM 0 HG21 VAL A 35 3.460 -18.764 -15.258 1.00 33.10 H new ATOM 0 HG22 VAL A 35 3.877 -17.955 -16.787 1.00 33.10 H new ATOM 0 HG23 VAL A 35 5.097 -18.111 -15.501 1.00 33.10 H new ATOM 498 N ASN A 36 4.119 -13.069 -15.945 1.00 41.35 N ATOM 499 CA ASN A 36 3.666 -11.743 -15.541 1.00 12.21 C ATOM 500 C ASN A 36 4.281 -11.342 -14.203 1.00 72.34 C ATOM 501 O ASN A 36 3.570 -11.118 -13.224 1.00 31.22 O ATOM 502 CB ASN A 36 2.139 -11.711 -15.443 1.00 2.11 C ATOM 503 CG ASN A 36 1.468 -12.085 -16.750 1.00 60.42 C ATOM 504 OD1 ASN A 36 1.488 -13.246 -17.161 1.00 12.21 O ATOM 505 ND2 ASN A 36 0.870 -11.101 -17.411 1.00 74.10 N ATOM 0 H ASN A 36 4.635 -13.088 -16.824 1.00 41.35 H new ATOM 0 HA ASN A 36 3.990 -11.029 -16.298 1.00 12.21 H new ATOM 0 HB2 ASN A 36 1.813 -12.397 -14.661 1.00 2.11 H new ATOM 0 HB3 ASN A 36 1.818 -10.713 -15.145 1.00 2.11 H new ATOM 0 HD21 ASN A 36 0.402 -11.292 -18.297 1.00 74.10 H new ATOM 0 HD22 ASN A 36 0.878 -10.154 -17.033 1.00 74.10 H new ATOM 512 N SER A 37 5.607 -11.254 -14.171 1.00 13.32 N ATOM 513 CA SER A 37 6.318 -10.883 -12.953 1.00 63.31 C ATOM 514 C SER A 37 6.527 -9.374 -12.884 1.00 2.41 C ATOM 515 O SER A 37 7.415 -8.827 -13.539 1.00 61.01 O ATOM 516 CB SER A 37 7.668 -11.600 -12.888 1.00 45.22 C ATOM 517 OG SER A 37 8.514 -11.008 -11.917 1.00 50.34 O ATOM 0 H SER A 37 6.210 -11.434 -14.974 1.00 13.32 H new ATOM 0 HA SER A 37 5.711 -11.187 -12.100 1.00 63.31 H new ATOM 0 HB2 SER A 37 7.513 -12.652 -12.647 1.00 45.22 H new ATOM 0 HB3 SER A 37 8.150 -11.564 -13.865 1.00 45.22 H new ATOM 0 HG SER A 37 9.370 -11.485 -11.894 1.00 50.34 H new ATOM 523 N CYS A 38 5.702 -8.705 -12.085 1.00 44.42 N ATOM 524 CA CYS A 38 5.794 -7.258 -11.929 1.00 22.01 C ATOM 525 C CYS A 38 6.348 -6.893 -10.554 1.00 74.53 C ATOM 526 O CYS A 38 5.636 -6.953 -9.552 1.00 12.34 O ATOM 527 CB CYS A 38 4.420 -6.615 -12.125 1.00 10.34 C ATOM 528 SG CYS A 38 3.463 -7.313 -13.508 1.00 54.54 S ATOM 0 H CYS A 38 4.962 -9.142 -11.535 1.00 44.42 H new ATOM 0 HA CYS A 38 6.477 -6.878 -12.689 1.00 22.01 H new ATOM 0 HB2 CYS A 38 3.844 -6.726 -11.206 1.00 10.34 H new ATOM 0 HB3 CYS A 38 4.551 -5.546 -12.291 1.00 10.34 H new ATOM 533 N ARG A 39 7.621 -6.516 -10.516 1.00 64.34 N ATOM 534 CA ARG A 39 8.271 -6.143 -9.266 1.00 12.04 C ATOM 535 C ARG A 39 8.556 -4.644 -9.227 1.00 71.52 C ATOM 536 O ARG A 39 8.544 -3.973 -10.259 1.00 50.41 O ATOM 537 CB ARG A 39 9.573 -6.925 -9.089 1.00 64.52 C ATOM 538 CG ARG A 39 9.396 -8.432 -9.184 1.00 24.14 C ATOM 539 CD ARG A 39 8.451 -8.950 -8.111 1.00 70.20 C ATOM 540 NE ARG A 39 7.271 -9.592 -8.685 1.00 3.02 N ATOM 541 CZ ARG A 39 7.265 -10.836 -9.151 1.00 11.11 C ATOM 542 NH1 ARG A 39 8.369 -11.568 -9.111 1.00 24.12 N ATOM 543 NH2 ARG A 39 6.152 -11.350 -9.658 1.00 54.12 N ATOM 0 H ARG A 39 8.223 -6.461 -11.337 1.00 64.34 H new ATOM 0 HA ARG A 39 7.594 -6.388 -8.447 1.00 12.04 H new ATOM 0 HB2 ARG A 39 10.286 -6.603 -9.848 1.00 64.52 H new ATOM 0 HB3 ARG A 39 10.006 -6.679 -8.119 1.00 64.52 H new ATOM 0 HG2 ARG A 39 9.008 -8.693 -10.169 1.00 24.14 H new ATOM 0 HG3 ARG A 39 10.365 -8.920 -9.084 1.00 24.14 H new ATOM 0 HD2 ARG A 39 8.979 -9.662 -7.476 1.00 70.20 H new ATOM 0 HD3 ARG A 39 8.140 -8.123 -7.472 1.00 70.20 H new ATOM 0 HE ARG A 39 6.404 -9.056 -8.730 1.00 3.02 H new ATOM 0 HH11 ARG A 39 9.227 -11.177 -8.722 1.00 24.12 H new ATOM 0 HH12 ARG A 39 8.361 -12.523 -9.470 1.00 24.12 H new ATOM 0 HH21 ARG A 39 5.300 -10.790 -9.690 1.00 54.12 H new ATOM 0 HH22 ARG A 39 6.148 -12.305 -10.016 1.00 54.12 H new ATOM 557 N CYS A 40 8.811 -4.127 -8.030 1.00 45.44 N ATOM 558 CA CYS A 40 9.099 -2.708 -7.856 1.00 54.00 C ATOM 559 C CYS A 40 10.552 -2.400 -8.205 1.00 30.31 C ATOM 560 O CYS A 40 11.453 -3.180 -7.897 1.00 41.30 O ATOM 561 CB CYS A 40 8.807 -2.280 -6.416 1.00 72.43 C ATOM 562 SG CYS A 40 7.078 -2.533 -5.902 1.00 15.42 S ATOM 0 H CYS A 40 8.824 -4.669 -7.166 1.00 45.44 H new ATOM 0 HA CYS A 40 8.455 -2.147 -8.533 1.00 54.00 H new ATOM 0 HB2 CYS A 40 9.460 -2.836 -5.743 1.00 72.43 H new ATOM 0 HB3 CYS A 40 9.058 -1.225 -6.304 1.00 72.43 H new ATOM 567 N MET A 41 10.771 -1.259 -8.849 1.00 1.40 N ATOM 568 CA MET A 41 12.115 -0.847 -9.238 1.00 71.14 C ATOM 569 C MET A 41 12.252 0.671 -9.195 1.00 4.53 C ATOM 570 O MET A 41 11.567 1.389 -9.925 1.00 63.50 O ATOM 571 CB MET A 41 12.442 -1.360 -10.642 1.00 72.31 C ATOM 572 CG MET A 41 13.775 -0.862 -11.176 1.00 53.53 C ATOM 573 SD MET A 41 14.800 -2.190 -11.836 1.00 75.22 S ATOM 574 CE MET A 41 16.416 -1.420 -11.802 1.00 1.30 C ATOM 0 H MET A 41 10.036 -0.603 -9.113 1.00 1.40 H new ATOM 0 HA MET A 41 12.820 -1.278 -8.527 1.00 71.14 H new ATOM 0 HB2 MET A 41 12.449 -2.450 -10.629 1.00 72.31 H new ATOM 0 HB3 MET A 41 11.649 -1.055 -11.325 1.00 72.31 H new ATOM 0 HG2 MET A 41 13.596 -0.124 -11.958 1.00 53.53 H new ATOM 0 HG3 MET A 41 14.315 -0.355 -10.377 1.00 53.53 H new ATOM 0 HE1 MET A 41 17.160 -2.120 -12.182 1.00 1.30 H new ATOM 0 HE2 MET A 41 16.406 -0.526 -12.426 1.00 1.30 H new ATOM 0 HE3 MET A 41 16.666 -1.145 -10.777 1.00 1.30 H new