USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 265 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 31 TYR OH : rot 180:sc= -2.5! USER MOD Set 1.2: A 33 ASN : amide:sc= -3.86! C(o=-6.4!,f=-6.1!) USER MOD Set 2.1: A 20 CYS SG : rot 45:sc= -26.2! USER MOD Set 2.2: A 39 CYS SG : rot -10:sc= -41.7! USER MOD Set 2.3: A 49 THR OG1 : rot 169:sc= 0.675 USER MOD Single : A 1 GLU N :NH3+ -132:sc= -1.53 (180deg=-4.65!) USER MOD Single : A 4 SER OG : rot -59:sc= 1.15 USER MOD Single : A 10 ASN : amide:sc= -23.4! C(o=-23!,f=-27!) USER MOD Single : A 12 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0309) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -85:sc= -3.69! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 165:sc= -0.972 (180deg=-1.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -22.9! C(o=-30!,f=-23!) USER MOD Single : A 44 HIS : no HE2:sc= -47.4! C(o=-47!,f=-55!) USER MOD Single : A 45 LYS NZ :NH3+ -157:sc= -0.0637 (180deg=-0.386) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.321 -3.285 -3.592 1.00 0.00 N ATOM 2 CA GLU A 1 8.152 -4.206 -2.836 1.00 0.00 C ATOM 3 C GLU A 1 9.402 -4.573 -3.638 1.00 0.00 C ATOM 4 O GLU A 1 9.332 -5.364 -4.577 1.00 0.00 O ATOM 5 CB GLU A 1 7.367 -5.459 -2.444 1.00 0.00 C ATOM 6 CG GLU A 1 6.979 -6.273 -3.680 1.00 0.00 C ATOM 7 CD GLU A 1 6.015 -7.404 -3.313 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.425 -8.382 -2.669 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.802 -7.240 -3.719 1.00 0.00 O ATOM 0 H1 GLU A 1 7.045 -2.488 -2.984 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.854 -2.928 -4.410 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.468 -3.779 -3.923 1.00 0.00 H new ATOM 0 HA GLU A 1 8.465 -3.710 -1.917 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.968 -6.074 -1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.469 -5.173 -1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.514 -5.620 -4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.875 -6.689 -4.141 1.00 0.00 H new ATOM 15 N CYS A 2 10.518 -3.980 -3.238 1.00 0.00 N ATOM 16 CA CYS A 2 11.782 -4.234 -3.908 1.00 0.00 C ATOM 17 C CYS A 2 12.593 -5.207 -3.051 1.00 0.00 C ATOM 18 O CYS A 2 13.822 -5.163 -3.048 1.00 0.00 O ATOM 19 CB CYS A 2 12.549 -2.938 -4.180 1.00 0.00 C ATOM 20 SG CYS A 2 11.633 -1.697 -5.164 1.00 0.00 S ATOM 0 H CYS A 2 10.573 -3.325 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 2 11.595 -4.680 -4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.828 -2.491 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.475 -3.183 -4.701 1.00 0.00 H new ATOM 24 N GLU A 3 11.872 -6.064 -2.342 1.00 0.00 N ATOM 25 CA GLU A 3 12.510 -7.046 -1.482 1.00 0.00 C ATOM 26 C GLU A 3 12.979 -6.390 -0.183 1.00 0.00 C ATOM 27 O GLU A 3 14.179 -6.309 0.078 1.00 0.00 O ATOM 28 CB GLU A 3 13.673 -7.733 -2.202 1.00 0.00 C ATOM 29 CG GLU A 3 13.430 -9.238 -2.323 1.00 0.00 C ATOM 30 CD GLU A 3 14.690 -9.960 -2.806 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.707 -10.499 -3.923 1.00 0.00 O ATOM 32 OE2 GLU A 3 15.678 -9.946 -1.976 1.00 0.00 O ATOM 0 H GLU A 3 10.853 -6.098 -2.346 1.00 0.00 H new ATOM 0 HA GLU A 3 11.777 -7.813 -1.233 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.798 -7.300 -3.195 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.600 -7.553 -1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.124 -9.639 -1.357 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.611 -9.423 -3.018 1.00 0.00 H new ATOM 38 N SER A 4 12.010 -5.936 0.598 1.00 0.00 N ATOM 39 CA SER A 4 12.309 -5.289 1.864 1.00 0.00 C ATOM 40 C SER A 4 11.035 -5.162 2.701 1.00 0.00 C ATOM 41 O SER A 4 10.860 -4.186 3.428 1.00 0.00 O ATOM 42 CB SER A 4 12.939 -3.913 1.643 1.00 0.00 C ATOM 43 OG SER A 4 13.072 -3.185 2.861 1.00 0.00 O ATOM 0 H SER A 4 11.016 -6.004 0.378 1.00 0.00 H new ATOM 0 HA SER A 4 13.029 -5.906 2.402 1.00 0.00 H new ATOM 0 HB2 SER A 4 13.920 -4.033 1.183 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.327 -3.342 0.944 1.00 0.00 H new ATOM 0 HG SER A 4 12.189 -3.064 3.268 1.00 0.00 H new ATOM 48 N GLY A 5 10.177 -6.163 2.571 1.00 0.00 N ATOM 49 CA GLY A 5 8.924 -6.177 3.308 1.00 0.00 C ATOM 50 C GLY A 5 8.138 -4.885 3.073 1.00 0.00 C ATOM 51 O GLY A 5 8.603 -3.990 2.370 1.00 0.00 O ATOM 0 H GLY A 5 10.325 -6.971 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.325 -7.033 2.998 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.125 -6.297 4.373 1.00 0.00 H new ATOM 55 N PRO A 6 6.928 -4.829 3.692 1.00 0.00 N ATOM 56 CA PRO A 6 6.073 -3.662 3.557 1.00 0.00 C ATOM 57 C PRO A 6 6.597 -2.498 4.401 1.00 0.00 C ATOM 58 O PRO A 6 7.578 -2.646 5.127 1.00 0.00 O ATOM 59 CB PRO A 6 4.693 -4.134 3.988 1.00 0.00 C ATOM 60 CG PRO A 6 4.919 -5.408 4.785 1.00 0.00 C ATOM 61 CD PRO A 6 6.345 -5.870 4.531 1.00 0.00 C ATOM 0 HA PRO A 6 6.047 -3.275 2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.193 -3.378 4.593 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.057 -4.322 3.123 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.760 -5.227 5.848 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.209 -6.178 4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.897 -5.982 5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.364 -6.838 4.031 1.00 0.00 H new ATOM 66 N CYS A 7 5.918 -1.366 4.276 1.00 0.00 N ATOM 67 CA CYS A 7 6.303 -0.178 5.018 1.00 0.00 C ATOM 68 C CYS A 7 7.513 0.451 4.324 1.00 0.00 C ATOM 69 O CYS A 7 8.411 0.970 4.984 1.00 0.00 O ATOM 70 CB CYS A 7 6.590 -0.497 6.487 1.00 0.00 C ATOM 71 SG CYS A 7 5.163 -0.281 7.612 1.00 0.00 S ATOM 0 H CYS A 7 5.104 -1.247 3.672 1.00 0.00 H new ATOM 0 HA CYS A 7 5.478 0.534 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.939 -1.527 6.559 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.405 0.140 6.830 1.00 0.00 H new ATOM 75 N CYS A 8 7.496 0.384 3.001 1.00 0.00 N ATOM 76 CA CYS A 8 8.580 0.940 2.209 1.00 0.00 C ATOM 77 C CYS A 8 8.055 1.209 0.797 1.00 0.00 C ATOM 78 O CYS A 8 8.778 1.028 -0.182 1.00 0.00 O ATOM 79 CB CYS A 8 9.802 0.020 2.198 1.00 0.00 C ATOM 80 SG CYS A 8 9.454 -1.713 1.726 1.00 0.00 S ATOM 0 H CYS A 8 6.748 -0.047 2.457 1.00 0.00 H new ATOM 0 HA CYS A 8 8.916 1.876 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.540 0.428 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.254 0.028 3.190 1.00 0.00 H new ATOM 84 N ARG A 9 6.803 1.636 0.737 1.00 0.00 N ATOM 85 CA ARG A 9 6.173 1.932 -0.538 1.00 0.00 C ATOM 86 C ARG A 9 7.124 1.600 -1.689 1.00 0.00 C ATOM 87 O ARG A 9 8.127 2.284 -1.888 1.00 0.00 O ATOM 88 CB ARG A 9 5.772 3.406 -0.626 1.00 0.00 C ATOM 89 CG ARG A 9 6.347 4.056 -1.886 1.00 0.00 C ATOM 90 CD ARG A 9 7.691 4.726 -1.592 1.00 0.00 C ATOM 91 NE ARG A 9 7.471 6.041 -0.950 1.00 0.00 N ATOM 92 CZ ARG A 9 8.059 7.188 -1.352 1.00 0.00 C ATOM 93 NH1 ARG A 9 8.910 7.191 -2.401 1.00 0.00 N ATOM 94 NH2 ARG A 9 7.791 8.306 -0.704 1.00 0.00 N ATOM 0 H ARG A 9 6.207 1.784 1.551 1.00 0.00 H new ATOM 0 HA ARG A 9 5.275 1.318 -0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.685 3.491 -0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.129 3.937 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.475 3.302 -2.663 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.645 4.795 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.289 4.089 -0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.253 4.853 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 9 6.835 6.084 -0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.113 6.322 -2.896 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.350 8.062 -2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.148 8.295 0.088 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.227 9.181 -0.995 1.00 0.00 H new ATOM 104 N ASN A 10 6.776 0.549 -2.418 1.00 0.00 N ATOM 105 CA ASN A 10 7.587 0.118 -3.545 1.00 0.00 C ATOM 106 C ASN A 10 8.960 -0.327 -3.038 1.00 0.00 C ATOM 107 O ASN A 10 9.476 -1.361 -3.460 1.00 0.00 O ATOM 108 CB ASN A 10 7.799 1.260 -4.540 1.00 0.00 C ATOM 109 CG ASN A 10 8.954 2.163 -4.102 1.00 0.00 C ATOM 110 OD1 ASN A 10 10.045 1.713 -3.792 1.00 0.00 O ATOM 111 ND2 ASN A 10 8.653 3.459 -4.092 1.00 0.00 N ATOM 0 H ASN A 10 5.944 -0.016 -2.250 1.00 0.00 H new ATOM 0 HA ASN A 10 7.066 -0.701 -4.041 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.007 0.851 -5.529 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.885 1.848 -4.624 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.356 4.144 -3.813 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.720 3.768 -4.363 1.00 0.00 H new ATOM 117 N CYS A 11 9.513 0.474 -2.140 1.00 0.00 N ATOM 118 CA CYS A 11 10.816 0.174 -1.570 1.00 0.00 C ATOM 119 C CYS A 11 11.466 1.491 -1.141 1.00 0.00 C ATOM 120 O CYS A 11 12.637 1.731 -1.428 1.00 0.00 O ATOM 121 CB CYS A 11 11.697 -0.603 -2.552 1.00 0.00 C ATOM 122 SG CYS A 11 11.692 0.042 -4.265 1.00 0.00 S ATOM 0 H CYS A 11 9.083 1.331 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 11 10.696 -0.472 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.722 -0.599 -2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.368 -1.642 -2.569 1.00 0.00 H new ATOM 126 N LYS A 12 10.677 2.308 -0.458 1.00 0.00 N ATOM 127 CA LYS A 12 11.161 3.594 0.014 1.00 0.00 C ATOM 128 C LYS A 12 10.400 3.985 1.283 1.00 0.00 C ATOM 129 O LYS A 12 10.965 4.605 2.183 1.00 0.00 O ATOM 130 CB LYS A 12 11.080 4.640 -1.099 1.00 0.00 C ATOM 131 CG LYS A 12 12.278 5.590 -1.047 1.00 0.00 C ATOM 132 CD LYS A 12 13.197 5.380 -2.252 1.00 0.00 C ATOM 133 CE LYS A 12 13.809 6.704 -2.714 1.00 0.00 C ATOM 134 NZ LYS A 12 12.807 7.512 -3.444 1.00 0.00 N ATOM 0 H LYS A 12 9.706 2.104 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 12 12.216 3.529 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.047 4.143 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.156 5.209 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.928 6.622 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.837 5.426 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.991 4.680 -1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.633 4.931 -3.070 1.00 0.00 H new ATOM 0 HE2 LYS A 12 14.177 7.262 -1.853 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.667 6.510 -3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.282 8.304 -3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.329 6.917 -4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.105 7.884 -2.773 1.00 0.00 H new ATOM 143 N PHE A 13 9.131 3.607 1.314 1.00 0.00 N ATOM 144 CA PHE A 13 8.288 3.911 2.457 1.00 0.00 C ATOM 145 C PHE A 13 7.622 5.279 2.298 1.00 0.00 C ATOM 146 O PHE A 13 8.305 6.297 2.198 1.00 0.00 O ATOM 147 CB PHE A 13 9.195 3.937 3.688 1.00 0.00 C ATOM 148 CG PHE A 13 8.493 3.535 4.987 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.135 3.524 5.051 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.228 3.188 6.077 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.484 3.151 6.257 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.577 2.815 7.283 1.00 0.00 C ATOM 153 CZ PHE A 13 7.218 2.804 7.347 1.00 0.00 C ATOM 0 H PHE A 13 8.666 3.093 0.566 1.00 0.00 H new ATOM 0 HA PHE A 13 7.501 3.163 2.549 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.038 3.266 3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.604 4.941 3.804 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.551 3.799 4.185 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.307 3.196 6.026 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.405 3.143 6.308 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.161 2.540 8.149 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.723 2.520 8.264 1.00 0.00 H new ATOM 162 N LEU A 14 6.297 5.259 2.282 1.00 0.00 N ATOM 163 CA LEU A 14 5.532 6.486 2.138 1.00 0.00 C ATOM 164 C LEU A 14 5.167 7.020 3.525 1.00 0.00 C ATOM 165 O LEU A 14 5.589 8.111 3.904 1.00 0.00 O ATOM 166 CB LEU A 14 4.323 6.259 1.228 1.00 0.00 C ATOM 167 CG LEU A 14 3.791 7.496 0.499 1.00 0.00 C ATOM 168 CD1 LEU A 14 2.930 8.353 1.430 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.933 8.298 -0.125 1.00 0.00 C ATOM 0 H LEU A 14 5.734 4.413 2.366 1.00 0.00 H new ATOM 0 HA LEU A 14 6.131 7.254 1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.589 5.509 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.515 5.840 1.828 1.00 0.00 H new ATOM 0 HG LEU A 14 3.149 7.162 -0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.565 9.225 0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.083 7.766 1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.528 8.679 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.527 9.171 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.620 8.622 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.467 7.674 -0.841 1.00 0.00 H new ATOM 180 N LYS A 15 4.386 6.226 4.242 1.00 0.00 N ATOM 181 CA LYS A 15 3.959 6.605 5.578 1.00 0.00 C ATOM 182 C LYS A 15 2.794 5.711 6.010 1.00 0.00 C ATOM 183 O LYS A 15 1.652 5.941 5.615 1.00 0.00 O ATOM 184 CB LYS A 15 3.640 8.101 5.635 1.00 0.00 C ATOM 185 CG LYS A 15 2.387 8.425 4.820 1.00 0.00 C ATOM 186 CD LYS A 15 2.581 9.703 4.001 1.00 0.00 C ATOM 187 CE LYS A 15 2.249 10.944 4.833 1.00 0.00 C ATOM 188 NZ LYS A 15 1.875 12.073 3.953 1.00 0.00 N ATOM 0 H LYS A 15 4.038 5.322 3.923 1.00 0.00 H new ATOM 0 HA LYS A 15 4.765 6.447 6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.493 8.406 6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.486 8.672 5.251 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.157 7.593 4.154 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.534 8.543 5.489 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.611 9.761 3.650 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.944 9.673 3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.430 10.722 5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.109 11.220 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.653 12.907 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.668 12.295 3.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.041 11.812 3.389 1.00 0.00 H new ATOM 197 N GLU A 16 3.124 4.712 6.815 1.00 0.00 N ATOM 198 CA GLU A 16 2.120 3.783 7.304 1.00 0.00 C ATOM 199 C GLU A 16 0.737 4.167 6.773 1.00 0.00 C ATOM 200 O GLU A 16 -0.031 4.838 7.461 1.00 0.00 O ATOM 201 CB GLU A 16 2.124 3.726 8.833 1.00 0.00 C ATOM 202 CG GLU A 16 3.054 2.622 9.339 1.00 0.00 C ATOM 203 CD GLU A 16 2.966 2.485 10.860 1.00 0.00 C ATOM 204 OE1 GLU A 16 2.104 1.751 11.367 1.00 0.00 O ATOM 205 OE2 GLU A 16 3.833 3.174 11.521 1.00 0.00 O ATOM 0 H GLU A 16 4.072 4.526 7.141 1.00 0.00 H new ATOM 0 HA GLU A 16 2.365 2.787 6.935 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.443 4.688 9.235 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.112 3.548 9.196 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.789 1.675 8.869 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.081 2.845 9.049 1.00 0.00 H new ATOM 211 N GLY A 17 0.463 3.726 5.554 1.00 0.00 N ATOM 212 CA GLY A 17 -0.814 4.015 4.924 1.00 0.00 C ATOM 213 C GLY A 17 -0.618 4.493 3.483 1.00 0.00 C ATOM 214 O GLY A 17 -0.275 5.651 3.250 1.00 0.00 O ATOM 0 H GLY A 17 1.103 3.171 4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.439 3.122 4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.341 4.779 5.496 1.00 0.00 H new ATOM 218 N THR A 18 -0.843 3.575 2.553 1.00 0.00 N ATOM 219 CA THR A 18 -0.695 3.887 1.142 1.00 0.00 C ATOM 220 C THR A 18 -1.250 2.749 0.284 1.00 0.00 C ATOM 221 O THR A 18 -0.507 1.860 -0.129 1.00 0.00 O ATOM 222 CB THR A 18 0.782 4.186 0.876 1.00 0.00 C ATOM 223 OG1 THR A 18 1.376 4.180 2.171 1.00 0.00 O ATOM 224 CG2 THR A 18 1.008 5.611 0.368 1.00 0.00 C ATOM 0 H THR A 18 -1.127 2.615 2.750 1.00 0.00 H new ATOM 0 HA THR A 18 -1.273 4.769 0.869 1.00 0.00 H new ATOM 0 HB THR A 18 1.171 3.475 0.147 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.270 5.063 2.584 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.072 5.771 0.195 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.463 5.755 -0.565 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.650 6.323 1.111 1.00 0.00 H new ATOM 232 N ILE A 19 -2.550 2.813 0.040 1.00 0.00 N ATOM 233 CA ILE A 19 -3.213 1.799 -0.762 1.00 0.00 C ATOM 234 C ILE A 19 -2.249 1.298 -1.840 1.00 0.00 C ATOM 235 O ILE A 19 -1.165 1.851 -2.014 1.00 0.00 O ATOM 236 CB ILE A 19 -4.534 2.335 -1.319 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.593 1.231 -1.372 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.327 2.996 -2.682 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.433 1.339 -2.646 1.00 0.00 C ATOM 0 H ILE A 19 -3.163 3.552 0.384 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.479 0.940 -0.146 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.903 3.105 -0.642 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.109 0.255 -1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.241 1.301 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.281 3.368 -3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.628 3.826 -2.581 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.924 2.265 -3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.178 0.543 -2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.935 2.306 -2.670 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.786 1.244 -3.518 1.00 0.00 H new ATOM 250 N CYS A 20 -2.680 0.256 -2.536 1.00 0.00 N ATOM 251 CA CYS A 20 -1.869 -0.325 -3.592 1.00 0.00 C ATOM 252 C CYS A 20 -2.655 -0.241 -4.903 1.00 0.00 C ATOM 253 O CYS A 20 -2.120 -0.531 -5.972 1.00 0.00 O ATOM 254 CB CYS A 20 -1.460 -1.762 -3.264 1.00 0.00 C ATOM 255 SG CYS A 20 -0.203 -2.476 -4.387 1.00 0.00 S ATOM 0 H CYS A 20 -3.580 -0.201 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.939 0.235 -3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.075 -1.792 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.349 -2.393 -3.288 1.00 0.00 H new ATOM 0 HG CYS A 20 0.745 -1.609 -4.584 1.00 0.00 H new ATOM 259 N LYS A 21 -3.913 0.157 -4.777 1.00 0.00 N ATOM 260 CA LYS A 21 -4.778 0.283 -5.938 1.00 0.00 C ATOM 261 C LYS A 21 -5.771 1.424 -5.707 1.00 0.00 C ATOM 262 O LYS A 21 -5.493 2.573 -6.047 1.00 0.00 O ATOM 263 CB LYS A 21 -5.443 -1.057 -6.259 1.00 0.00 C ATOM 264 CG LYS A 21 -4.663 -1.813 -7.335 1.00 0.00 C ATOM 265 CD LYS A 21 -4.037 -3.088 -6.766 1.00 0.00 C ATOM 266 CE LYS A 21 -4.065 -4.219 -7.795 1.00 0.00 C ATOM 267 NZ LYS A 21 -3.119 -3.940 -8.898 1.00 0.00 N ATOM 0 H LYS A 21 -4.354 0.396 -3.889 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.195 0.542 -6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.503 -1.663 -5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.465 -0.888 -6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.328 -2.067 -8.160 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.882 -1.171 -7.742 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.008 -2.890 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.577 -3.394 -5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.805 -5.162 -7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.074 -4.332 -8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.151 -4.718 -9.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.385 -3.051 -9.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.155 -3.855 -8.516 1.00 0.00 H new ATOM 276 N ARG A 22 -6.910 1.067 -5.131 1.00 0.00 N ATOM 277 CA ARG A 22 -7.946 2.046 -4.850 1.00 0.00 C ATOM 278 C ARG A 22 -9.321 1.484 -5.217 1.00 0.00 C ATOM 279 O ARG A 22 -9.844 1.767 -6.294 1.00 0.00 O ATOM 280 CB ARG A 22 -7.706 3.340 -5.631 1.00 0.00 C ATOM 281 CG ARG A 22 -8.979 4.187 -5.693 1.00 0.00 C ATOM 282 CD ARG A 22 -9.957 3.788 -4.585 1.00 0.00 C ATOM 283 NE ARG A 22 -9.924 4.789 -3.495 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.325 6.071 -3.633 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.793 6.519 -4.817 1.00 0.00 N ATOM 286 NH2 ARG A 22 -10.252 6.879 -2.592 1.00 0.00 N ATOM 0 H ARG A 22 -7.138 0.113 -4.851 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.914 2.267 -3.783 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.907 3.912 -5.158 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.373 3.103 -6.641 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.723 5.242 -5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.455 4.063 -6.666 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.966 3.712 -4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.695 2.805 -4.195 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.577 4.492 -2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.846 5.888 -5.616 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.094 7.489 -4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.897 6.532 -1.701 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.551 7.850 -2.679 1.00 0.00 H new ATOM 296 N ALA A 23 -9.867 0.698 -4.302 1.00 0.00 N ATOM 297 CA ALA A 23 -11.170 0.093 -4.516 1.00 0.00 C ATOM 298 C ALA A 23 -12.206 0.798 -3.637 1.00 0.00 C ATOM 299 O ALA A 23 -12.338 2.020 -3.689 1.00 0.00 O ATOM 300 CB ALA A 23 -11.090 -1.408 -4.231 1.00 0.00 C ATOM 0 H ALA A 23 -9.430 0.466 -3.410 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.482 0.212 -5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.068 -1.861 -4.392 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.363 -1.867 -4.900 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.782 -1.566 -3.197 1.00 0.00 H new ATOM 306 N ARG A 24 -12.912 -0.001 -2.852 1.00 0.00 N ATOM 307 CA ARG A 24 -13.932 0.532 -1.964 1.00 0.00 C ATOM 308 C ARG A 24 -14.320 1.949 -2.392 1.00 0.00 C ATOM 309 O ARG A 24 -15.324 2.141 -3.076 1.00 0.00 O ATOM 310 CB ARG A 24 -13.439 0.561 -0.516 1.00 0.00 C ATOM 311 CG ARG A 24 -14.435 1.291 0.387 1.00 0.00 C ATOM 312 CD ARG A 24 -13.742 2.393 1.190 1.00 0.00 C ATOM 313 NE ARG A 24 -12.319 2.046 1.404 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.856 1.390 2.489 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.700 1.004 3.469 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.564 1.131 2.577 1.00 0.00 N ATOM 0 H ARG A 24 -12.798 -1.014 -2.812 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.802 -0.121 -2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.296 -0.458 -0.156 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.469 1.056 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.231 1.724 -0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.903 0.580 1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.817 3.342 0.660 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.241 2.523 2.150 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.647 2.320 0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.697 1.208 3.393 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.341 0.509 4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.933 1.426 1.832 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.197 0.636 3.390 1.00 0.00 H new ATOM 326 N GLY A 25 -13.503 2.904 -1.971 1.00 0.00 N ATOM 327 CA GLY A 25 -13.749 4.298 -2.302 1.00 0.00 C ATOM 328 C GLY A 25 -12.608 5.188 -1.807 1.00 0.00 C ATOM 329 O GLY A 25 -12.396 6.280 -2.332 1.00 0.00 O ATOM 0 H GLY A 25 -12.671 2.740 -1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.857 4.406 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.688 4.622 -1.854 1.00 0.00 H new ATOM 333 N ASP A 26 -11.903 4.688 -0.803 1.00 0.00 N ATOM 334 CA ASP A 26 -10.789 5.425 -0.232 1.00 0.00 C ATOM 335 C ASP A 26 -9.485 4.685 -0.534 1.00 0.00 C ATOM 336 O ASP A 26 -9.235 3.611 0.011 1.00 0.00 O ATOM 337 CB ASP A 26 -10.925 5.540 1.289 1.00 0.00 C ATOM 338 CG ASP A 26 -11.033 6.969 1.822 1.00 0.00 C ATOM 339 OD1 ASP A 26 -10.020 7.612 2.136 1.00 0.00 O ATOM 340 OD2 ASP A 26 -12.236 7.428 1.912 1.00 0.00 O ATOM 0 H ASP A 26 -12.082 3.782 -0.370 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.786 6.423 -0.671 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.808 4.984 1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.064 5.059 1.753 1.00 0.00 H new ATOM 345 N ASP A 27 -8.687 5.288 -1.404 1.00 0.00 N ATOM 346 CA ASP A 27 -7.415 4.699 -1.786 1.00 0.00 C ATOM 347 C ASP A 27 -6.277 5.613 -1.326 1.00 0.00 C ATOM 348 O ASP A 27 -6.517 6.643 -0.700 1.00 0.00 O ATOM 349 CB ASP A 27 -7.313 4.546 -3.305 1.00 0.00 C ATOM 350 CG ASP A 27 -6.880 5.807 -4.055 1.00 0.00 C ATOM 351 OD1 ASP A 27 -5.933 5.780 -4.855 1.00 0.00 O ATOM 352 OD2 ASP A 27 -7.569 6.864 -3.788 1.00 0.00 O ATOM 0 H ASP A 27 -8.897 6.178 -1.855 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.344 3.717 -1.319 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.605 3.748 -3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.282 4.228 -3.689 1.00 0.00 H new ATOM 357 N MET A 28 -5.061 5.201 -1.656 1.00 0.00 N ATOM 358 CA MET A 28 -3.885 5.969 -1.285 1.00 0.00 C ATOM 359 C MET A 28 -2.812 5.890 -2.373 1.00 0.00 C ATOM 360 O MET A 28 -2.958 6.486 -3.439 1.00 0.00 O ATOM 361 CB MET A 28 -3.319 5.432 0.031 1.00 0.00 C ATOM 362 CG MET A 28 -4.335 5.577 1.165 1.00 0.00 C ATOM 363 SD MET A 28 -3.896 6.959 2.206 1.00 0.00 S ATOM 364 CE MET A 28 -4.522 8.305 1.215 1.00 0.00 C ATOM 0 H MET A 28 -4.865 4.346 -2.176 1.00 0.00 H new ATOM 0 HA MET A 28 -4.178 7.012 -1.166 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.048 4.383 -0.087 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.406 5.971 0.285 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.333 5.724 0.753 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.366 4.662 1.756 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.575 9.209 1.821 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.856 8.474 0.369 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.518 8.055 0.849 1.00 0.00 H new ATOM 372 N ASP A 29 -1.758 5.148 -2.066 1.00 0.00 N ATOM 373 CA ASP A 29 -0.661 4.982 -3.005 1.00 0.00 C ATOM 374 C ASP A 29 -0.074 3.578 -2.854 1.00 0.00 C ATOM 375 O ASP A 29 -0.507 2.645 -3.529 1.00 0.00 O ATOM 376 CB ASP A 29 0.456 5.992 -2.731 1.00 0.00 C ATOM 377 CG ASP A 29 0.996 6.711 -3.969 1.00 0.00 C ATOM 378 OD1 ASP A 29 0.282 6.886 -4.968 1.00 0.00 O ATOM 379 OD2 ASP A 29 2.221 7.102 -3.880 1.00 0.00 O ATOM 0 H ASP A 29 -1.640 4.655 -1.181 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.052 5.139 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.086 6.739 -2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.281 5.475 -2.241 1.00 0.00 H new ATOM 384 N ASP A 30 0.902 3.470 -1.964 1.00 0.00 N ATOM 385 CA ASP A 30 1.552 2.194 -1.716 1.00 0.00 C ATOM 386 C ASP A 30 2.139 2.192 -0.304 1.00 0.00 C ATOM 387 O ASP A 30 3.144 2.851 -0.044 1.00 0.00 O ATOM 388 CB ASP A 30 2.696 1.959 -2.704 1.00 0.00 C ATOM 389 CG ASP A 30 2.405 2.383 -4.144 1.00 0.00 C ATOM 390 OD1 ASP A 30 1.771 3.419 -4.389 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.865 1.588 -5.051 1.00 0.00 O ATOM 0 H ASP A 30 1.258 4.246 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 30 0.807 1.407 -1.832 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.575 2.499 -2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.949 0.899 -2.698 1.00 0.00 H new ATOM 396 N TYR A 31 1.485 1.444 0.574 1.00 0.00 N ATOM 397 CA TYR A 31 1.929 1.348 1.953 1.00 0.00 C ATOM 398 C TYR A 31 2.383 -0.076 2.284 1.00 0.00 C ATOM 399 O TYR A 31 2.295 -0.971 1.445 1.00 0.00 O ATOM 400 CB TYR A 31 0.713 1.694 2.813 1.00 0.00 C ATOM 401 CG TYR A 31 0.189 0.527 3.652 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.491 -0.509 3.045 1.00 0.00 C ATOM 403 CD2 TYR A 31 0.397 0.509 5.016 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.983 -1.608 3.834 1.00 0.00 C ATOM 405 CE2 TYR A 31 -0.095 -0.590 5.805 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.761 -1.594 5.175 1.00 0.00 C ATOM 407 OH TYR A 31 -1.226 -2.632 5.922 1.00 0.00 O ATOM 0 H TYR A 31 0.651 0.899 0.356 1.00 0.00 H new ATOM 0 HA TYR A 31 2.772 2.016 2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.974 2.517 3.478 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.088 2.050 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.654 -0.495 1.977 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.929 1.320 5.492 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.516 -2.425 3.371 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.061 -0.616 6.873 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.993 -2.488 6.863 1.00 0.00 H new ATOM 416 N CYS A 32 2.859 -0.241 3.510 1.00 0.00 N ATOM 417 CA CYS A 32 3.328 -1.540 3.963 1.00 0.00 C ATOM 418 C CYS A 32 2.155 -2.521 3.901 1.00 0.00 C ATOM 419 O CYS A 32 1.346 -2.471 2.975 1.00 0.00 O ATOM 420 CB CYS A 32 3.937 -1.465 5.364 1.00 0.00 C ATOM 421 SG CYS A 32 3.583 0.084 6.273 1.00 0.00 S ATOM 0 H CYS A 32 2.930 0.504 4.204 1.00 0.00 H new ATOM 0 HA CYS A 32 4.128 -1.889 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.568 -2.306 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.018 -1.583 5.282 1.00 0.00 H new ATOM 425 N ASN A 33 2.100 -3.390 4.899 1.00 0.00 N ATOM 426 CA ASN A 33 1.040 -4.381 4.971 1.00 0.00 C ATOM 427 C ASN A 33 1.572 -5.643 5.655 1.00 0.00 C ATOM 428 O ASN A 33 0.963 -6.707 5.561 1.00 0.00 O ATOM 429 CB ASN A 33 0.555 -4.771 3.574 1.00 0.00 C ATOM 430 CG ASN A 33 -0.590 -5.783 3.652 1.00 0.00 C ATOM 431 OD1 ASN A 33 -1.436 -5.736 4.531 1.00 0.00 O ATOM 432 ND2 ASN A 33 -0.570 -6.698 2.688 1.00 0.00 N ATOM 0 H ASN A 33 2.773 -3.429 5.665 1.00 0.00 H new ATOM 0 HA ASN A 33 0.212 -3.948 5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.222 -3.881 3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.381 -5.195 3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.292 -7.418 2.653 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.167 -6.680 1.983 1.00 0.00 H new ATOM 438 N GLY A 34 2.701 -5.480 6.328 1.00 0.00 N ATOM 439 CA GLY A 34 3.322 -6.592 7.026 1.00 0.00 C ATOM 440 C GLY A 34 3.774 -7.675 6.044 1.00 0.00 C ATOM 441 O GLY A 34 4.564 -8.548 6.398 1.00 0.00 O ATOM 0 H GLY A 34 3.202 -4.595 6.405 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.179 -6.234 7.597 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.617 -7.016 7.741 1.00 0.00 H new ATOM 445 N LYS A 35 3.253 -7.581 4.830 1.00 0.00 N ATOM 446 CA LYS A 35 3.593 -8.541 3.794 1.00 0.00 C ATOM 447 C LYS A 35 4.727 -7.977 2.934 1.00 0.00 C ATOM 448 O LYS A 35 5.843 -8.494 2.955 1.00 0.00 O ATOM 449 CB LYS A 35 2.349 -8.928 2.992 1.00 0.00 C ATOM 450 CG LYS A 35 2.023 -10.412 3.167 1.00 0.00 C ATOM 451 CD LYS A 35 2.876 -11.275 2.234 1.00 0.00 C ATOM 452 CE LYS A 35 2.728 -12.759 2.570 1.00 0.00 C ATOM 453 NZ LYS A 35 4.045 -13.352 2.890 1.00 0.00 N ATOM 0 H LYS A 35 2.598 -6.855 4.540 1.00 0.00 H new ATOM 0 HA LYS A 35 3.958 -9.467 4.239 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.501 -8.325 3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.510 -8.710 1.936 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.198 -10.707 4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.966 -10.583 2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.579 -11.102 1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.923 -10.982 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.053 -12.880 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.281 -13.286 1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.926 -14.360 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.679 -13.253 2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.458 -12.860 3.708 1.00 0.00 H new ATOM 462 N THR A 36 4.401 -6.924 2.199 1.00 0.00 N ATOM 463 CA THR A 36 5.379 -6.284 1.333 1.00 0.00 C ATOM 464 C THR A 36 4.995 -4.824 1.085 1.00 0.00 C ATOM 465 O THR A 36 3.814 -4.482 1.077 1.00 0.00 O ATOM 466 CB THR A 36 5.487 -7.111 0.050 1.00 0.00 C ATOM 467 OG1 THR A 36 4.134 -7.312 -0.349 1.00 0.00 O ATOM 468 CG2 THR A 36 6.013 -8.525 0.308 1.00 0.00 C ATOM 0 H THR A 36 3.474 -6.498 2.185 1.00 0.00 H new ATOM 0 HA THR A 36 6.363 -6.254 1.801 1.00 0.00 H new ATOM 0 HB THR A 36 6.144 -6.602 -0.656 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.111 -7.839 -1.175 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.070 -9.069 -0.635 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.005 -8.468 0.755 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.338 -9.046 0.987 1.00 0.00 H new ATOM 476 N CYS A 37 6.017 -4.004 0.888 1.00 0.00 N ATOM 477 CA CYS A 37 5.803 -2.588 0.639 1.00 0.00 C ATOM 478 C CYS A 37 5.541 -2.397 -0.856 1.00 0.00 C ATOM 479 O CYS A 37 6.193 -1.580 -1.504 1.00 0.00 O ATOM 480 CB CYS A 37 6.982 -1.743 1.125 1.00 0.00 C ATOM 481 SG CYS A 37 8.578 -2.117 0.312 1.00 0.00 S ATOM 0 H CYS A 37 6.995 -4.293 0.896 1.00 0.00 H new ATOM 0 HA CYS A 37 4.937 -2.244 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.747 -0.691 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.095 -1.886 2.200 1.00 0.00 H new ATOM 485 N ASP A 38 4.586 -3.165 -1.359 1.00 0.00 N ATOM 486 CA ASP A 38 4.230 -3.089 -2.767 1.00 0.00 C ATOM 487 C ASP A 38 3.007 -2.186 -2.931 1.00 0.00 C ATOM 488 O ASP A 38 2.469 -2.057 -4.030 1.00 0.00 O ATOM 489 CB ASP A 38 3.875 -4.471 -3.319 1.00 0.00 C ATOM 490 CG ASP A 38 3.967 -4.603 -4.840 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.456 -5.614 -5.365 1.00 0.00 O ATOM 492 OD2 ASP A 38 3.504 -3.598 -5.504 1.00 0.00 O ATOM 0 H ASP A 38 4.048 -3.842 -0.818 1.00 0.00 H new ATOM 0 HA ASP A 38 5.087 -2.692 -3.311 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.537 -5.208 -2.865 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.860 -4.720 -3.009 1.00 0.00 H new ATOM 497 N CYS A 39 2.602 -1.583 -1.823 1.00 0.00 N ATOM 498 CA CYS A 39 1.453 -0.695 -1.831 1.00 0.00 C ATOM 499 C CYS A 39 0.223 -1.497 -1.399 1.00 0.00 C ATOM 500 O CYS A 39 -0.893 -1.209 -1.829 1.00 0.00 O ATOM 501 CB CYS A 39 1.254 -0.039 -3.199 1.00 0.00 C ATOM 502 SG CYS A 39 0.512 -1.126 -4.471 1.00 0.00 S ATOM 0 H CYS A 39 3.050 -1.692 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 39 1.618 0.123 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.620 0.839 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.220 0.314 -3.561 1.00 0.00 H new ATOM 0 HG CYS A 39 0.479 -2.349 -4.031 1.00 0.00 H new ATOM 506 N PRO A 40 0.476 -2.513 -0.531 1.00 0.00 N ATOM 507 CA PRO A 40 -0.597 -3.358 -0.035 1.00 0.00 C ATOM 508 C PRO A 40 -1.434 -2.624 1.014 1.00 0.00 C ATOM 509 O PRO A 40 -1.405 -2.973 2.193 1.00 0.00 O ATOM 510 CB PRO A 40 0.097 -4.592 0.516 1.00 0.00 C ATOM 511 CG PRO A 40 1.548 -4.193 0.733 1.00 0.00 C ATOM 512 CD PRO A 40 1.784 -2.883 0.000 1.00 0.00 C ATOM 0 HA PRO A 40 -1.310 -3.632 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.363 -4.914 1.450 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.022 -5.426 -0.181 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.758 -4.079 1.797 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.217 -4.967 0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.169 -2.117 0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.516 -3.003 -0.799 1.00 0.00 H new ATOM 517 N ARG A 41 -2.161 -1.619 0.548 1.00 0.00 N ATOM 518 CA ARG A 41 -3.004 -0.833 1.431 1.00 0.00 C ATOM 519 C ARG A 41 -4.330 -0.501 0.744 1.00 0.00 C ATOM 520 O ARG A 41 -4.864 0.595 0.911 1.00 0.00 O ATOM 521 CB ARG A 41 -2.311 0.469 1.841 1.00 0.00 C ATOM 522 CG ARG A 41 -3.314 1.463 2.431 1.00 0.00 C ATOM 523 CD ARG A 41 -2.843 1.970 3.796 1.00 0.00 C ATOM 524 NE ARG A 41 -3.828 1.604 4.838 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.675 2.479 5.420 1.00 0.00 C ATOM 526 NH1 ARG A 41 -4.665 3.781 5.066 1.00 0.00 N ATOM 527 NH2 ARG A 41 -5.513 2.042 6.342 1.00 0.00 N ATOM 0 H ARG A 41 -2.183 -1.331 -0.430 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.192 -1.428 2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.532 0.255 2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.821 0.913 0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.441 2.305 1.750 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.288 0.985 2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.870 1.541 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.716 3.052 3.767 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.869 0.629 5.135 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.014 4.111 4.353 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.309 4.435 5.511 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.514 1.056 6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.160 2.690 6.792 1.00 0.00 H new ATOM 537 N ASN A 42 -4.824 -1.466 -0.017 1.00 0.00 N ATOM 538 CA ASN A 42 -6.077 -1.291 -0.731 1.00 0.00 C ATOM 539 C ASN A 42 -7.137 -2.214 -0.126 1.00 0.00 C ATOM 540 O ASN A 42 -7.723 -3.037 -0.828 1.00 0.00 O ATOM 541 CB ASN A 42 -5.923 -1.653 -2.209 1.00 0.00 C ATOM 542 CG ASN A 42 -4.725 -2.579 -2.427 1.00 0.00 C ATOM 543 OD1 ASN A 42 -3.649 -2.246 -1.718 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -4.773 -3.532 -3.187 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.378 -2.373 -0.155 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.372 -0.245 -0.644 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.832 -2.139 -2.564 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.796 -0.745 -2.798 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.631 -3.732 -3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.955 -4.129 -3.308 1.00 0.00 H new ATOM 550 N PRO A 43 -7.358 -2.040 1.205 1.00 0.00 N ATOM 551 CA PRO A 43 -8.337 -2.847 1.912 1.00 0.00 C ATOM 552 C PRO A 43 -9.762 -2.396 1.581 1.00 0.00 C ATOM 553 O PRO A 43 -10.706 -2.737 2.293 1.00 0.00 O ATOM 554 CB PRO A 43 -7.990 -2.688 3.384 1.00 0.00 C ATOM 555 CG PRO A 43 -7.129 -1.439 3.475 1.00 0.00 C ATOM 556 CD PRO A 43 -6.684 -1.075 2.068 1.00 0.00 C ATOM 0 HA PRO A 43 -8.306 -3.897 1.621 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.891 -2.587 3.989 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.453 -3.561 3.755 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.692 -0.619 3.921 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.264 -1.617 4.115 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.966 -0.053 1.815 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.601 -1.141 1.966 1.00 0.00 H new ATOM 561 N HIS A 44 -9.872 -1.636 0.503 1.00 0.00 N ATOM 562 CA HIS A 44 -11.164 -1.133 0.069 1.00 0.00 C ATOM 563 C HIS A 44 -12.043 -2.302 -0.384 1.00 0.00 C ATOM 564 O HIS A 44 -11.936 -3.405 0.149 1.00 0.00 O ATOM 565 CB HIS A 44 -10.998 -0.064 -1.013 1.00 0.00 C ATOM 566 CG HIS A 44 -9.717 0.729 -0.900 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.792 0.520 0.108 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.218 1.731 -1.679 1.00 0.00 C ATOM 569 CE1 HIS A 44 -7.786 1.364 -0.065 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.052 2.114 -1.173 1.00 0.00 N ATOM 0 H HIS A 44 -9.087 -1.356 -0.084 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.667 -0.645 0.904 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.032 -0.543 -1.991 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.844 0.622 -0.965 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -8.872 -0.168 0.857 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.691 2.143 -2.558 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.910 1.444 0.561 1.00 0.00 H new ATOM 577 N LYS A 45 -12.891 -2.019 -1.361 1.00 0.00 N ATOM 578 CA LYS A 45 -13.787 -3.032 -1.891 1.00 0.00 C ATOM 579 C LYS A 45 -13.269 -4.418 -1.504 1.00 0.00 C ATOM 580 O LYS A 45 -13.939 -5.157 -0.784 1.00 0.00 O ATOM 581 CB LYS A 45 -13.977 -2.845 -3.398 1.00 0.00 C ATOM 582 CG LYS A 45 -14.826 -1.607 -3.693 1.00 0.00 C ATOM 583 CD LYS A 45 -15.797 -1.870 -4.845 1.00 0.00 C ATOM 584 CE LYS A 45 -15.101 -1.707 -6.198 1.00 0.00 C ATOM 585 NZ LYS A 45 -14.772 -0.285 -6.445 1.00 0.00 N ATOM 0 H LYS A 45 -12.977 -1.102 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.780 -2.929 -1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.005 -2.748 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.456 -3.728 -3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -15.383 -1.323 -2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -14.177 -0.768 -3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -16.203 -2.878 -4.760 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.639 -1.181 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.190 -2.306 -6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.747 -2.080 -6.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -14.672 -0.124 -7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.534 0.317 -6.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.879 -0.047 -5.968 1.00 0.00 H new ATOM 594 N GLY A 46 -12.080 -4.730 -2.000 1.00 0.00 N ATOM 595 CA GLY A 46 -11.463 -6.014 -1.715 1.00 0.00 C ATOM 596 C GLY A 46 -10.158 -6.181 -2.495 1.00 0.00 C ATOM 597 O GLY A 46 -9.837 -7.279 -2.947 1.00 0.00 O ATOM 0 H GLY A 46 -11.528 -4.115 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.265 -6.097 -0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.152 -6.818 -1.975 1.00 0.00 H new ATOM 601 N PRO A 47 -9.422 -5.046 -2.634 1.00 0.00 N ATOM 602 CA PRO A 47 -8.158 -5.055 -3.351 1.00 0.00 C ATOM 603 C PRO A 47 -7.058 -5.710 -2.515 1.00 0.00 C ATOM 604 O PRO A 47 -7.004 -6.933 -2.400 1.00 0.00 O ATOM 605 CB PRO A 47 -7.876 -3.597 -3.670 1.00 0.00 C ATOM 606 CG PRO A 47 -8.745 -2.787 -2.722 1.00 0.00 C ATOM 607 CD PRO A 47 -9.771 -3.728 -2.112 1.00 0.00 C ATOM 0 HA PRO A 47 -8.197 -5.647 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.821 -3.363 -3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.116 -3.371 -4.709 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.136 -2.329 -1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.240 -1.977 -3.257 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.727 -3.709 -1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.785 -3.446 -2.395 1.00 0.00 H new ATOM 612 N ALA A 48 -6.206 -4.864 -1.951 1.00 0.00 N ATOM 613 CA ALA A 48 -5.109 -5.345 -1.129 1.00 0.00 C ATOM 614 C ALA A 48 -4.027 -5.943 -2.029 1.00 0.00 C ATOM 615 O ALA A 48 -4.332 -6.567 -3.045 1.00 0.00 O ATOM 616 CB ALA A 48 -5.640 -6.352 -0.107 1.00 0.00 C ATOM 0 H ALA A 48 -6.254 -3.850 -2.048 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.658 -4.524 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.817 -6.713 0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.384 -5.869 0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.098 -7.192 -0.628 1.00 0.00 H new ATOM 622 N THR A 49 -2.782 -5.733 -1.624 1.00 0.00 N ATOM 623 CA THR A 49 -1.652 -6.244 -2.381 1.00 0.00 C ATOM 624 C THR A 49 -0.664 -6.952 -1.452 1.00 0.00 C ATOM 625 O THR A 49 -1.058 -7.798 -0.651 1.00 0.00 O ATOM 626 CB THR A 49 -1.032 -5.076 -3.151 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.439 -5.294 -4.499 1.00 0.00 O ATOM 628 CG2 THR A 49 0.496 -5.156 -3.205 1.00 0.00 C ATOM 0 H THR A 49 -2.532 -5.216 -0.781 1.00 0.00 H new ATOM 0 HA THR A 49 -1.968 -6.997 -3.103 1.00 0.00 H new ATOM 0 HB THR A 49 -1.330 -4.136 -2.687 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.241 -4.497 -5.034 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.885 -4.304 -3.762 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.897 -5.141 -2.192 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.795 -6.080 -3.700 1.00 0.00 H new TER 636 THR A 49