USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 10:sc= -0.127 USER MOD Set 1.2: A 50 CYS SG : rot -61:sc= 0.453 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.128 K(o=0.44,f=-1.5!) USER MOD Set 1.4: A 60 CYS SG : rot 139:sc= 0.242 USER MOD Set 2.1: A 23 THR OG1 : rot 150:sc= -0.142 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.155 X(o=-0.3,f=-0.51) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.21 USER MOD Set 3.2: A 24 CYS SG : rot -56:sc= -0.258 USER MOD Set 3.3: A 26 SER OG : rot 97:sc= 0.0336 USER MOD Set 3.4: A 29 HIS : no HE2:sc= -3.38 X(o=-3.7,f=-3.4) USER MOD Set 3.5: A 34 CYS SG : rot 73:sc= -0.3 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.187 K(o=-0.19,f=-2!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0109 K(o=-0.011,f=-0.72) USER MOD Single : A 51 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.22) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -1.36 K(o=-1.4,f=-2.7) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 10.341 2.492 -2.528 1.00 51.53 N ATOM 33 CA ALA A 17 10.788 2.953 -3.838 1.00 0.51 C ATOM 34 C ALA A 17 11.605 4.236 -3.718 1.00 64.01 C ATOM 35 O ALA A 17 11.723 4.999 -4.678 1.00 31.44 O ATOM 36 CB ALA A 17 9.595 3.168 -4.757 1.00 53.41 C ATOM 0 HA ALA A 17 11.429 2.184 -4.268 1.00 0.51 H new ATOM 0 HB1 ALA A 17 9.943 3.512 -5.731 1.00 53.41 H new ATOM 0 HB2 ALA A 17 9.054 2.230 -4.876 1.00 53.41 H new ATOM 0 HB3 ALA A 17 8.932 3.917 -4.324 1.00 53.41 H new ATOM 42 N ARG A 18 12.167 4.467 -2.536 1.00 65.13 N ATOM 43 CA ARG A 18 12.971 5.658 -2.293 1.00 2.31 C ATOM 44 C ARG A 18 14.041 5.822 -3.369 1.00 20.23 C ATOM 45 O ARG A 18 14.716 4.861 -3.739 1.00 53.13 O ATOM 46 CB ARG A 18 13.627 5.583 -0.913 1.00 62.04 C ATOM 47 CG ARG A 18 13.021 6.538 0.102 1.00 4.20 C ATOM 48 CD ARG A 18 13.646 7.921 0.007 1.00 72.53 C ATOM 49 NE ARG A 18 12.657 8.946 -0.318 1.00 42.34 N ATOM 50 CZ ARG A 18 12.970 10.129 -0.837 1.00 11.30 C ATOM 51 NH1 ARG A 18 14.235 10.434 -1.087 1.00 55.40 N ATOM 52 NH2 ARG A 18 12.014 11.010 -1.106 1.00 4.23 N ATOM 0 H ARG A 18 12.080 3.845 -1.732 1.00 65.13 H new ATOM 0 HA ARG A 18 12.311 6.525 -2.328 1.00 2.31 H new ATOM 0 HB2 ARG A 18 13.544 4.564 -0.535 1.00 62.04 H new ATOM 0 HB3 ARG A 18 14.691 5.800 -1.013 1.00 62.04 H new ATOM 0 HG2 ARG A 18 11.946 6.611 -0.062 1.00 4.20 H new ATOM 0 HG3 ARG A 18 13.164 6.141 1.107 1.00 4.20 H new ATOM 0 HD2 ARG A 18 14.127 8.168 0.954 1.00 72.53 H new ATOM 0 HD3 ARG A 18 14.426 7.915 -0.754 1.00 72.53 H new ATOM 0 HE ARG A 18 11.674 8.743 -0.137 1.00 42.34 H new ATOM 0 HH11 ARG A 18 14.972 9.760 -0.881 1.00 55.40 H new ATOM 0 HH12 ARG A 18 14.471 11.343 -1.485 1.00 55.40 H new ATOM 0 HH21 ARG A 18 11.039 10.779 -0.914 1.00 4.23 H new ATOM 0 HH22 ARG A 18 12.254 11.918 -1.504 1.00 4.23 H new ATOM 66 N GLY A 19 14.189 7.045 -3.868 1.00 3.04 N ATOM 67 CA GLY A 19 15.177 7.312 -4.896 1.00 65.43 C ATOM 68 C GLY A 19 14.581 7.304 -6.290 1.00 70.34 C ATOM 69 O GLY A 19 15.141 7.890 -7.217 1.00 53.54 O ATOM 0 H GLY A 19 13.642 7.856 -3.578 1.00 3.04 H new ATOM 0 HA2 GLY A 19 15.640 8.281 -4.708 1.00 65.43 H new ATOM 0 HA3 GLY A 19 15.968 6.564 -4.838 1.00 65.43 H new ATOM 73 N LEU A 20 13.441 6.638 -6.441 1.00 35.04 N ATOM 74 CA LEU A 20 12.767 6.555 -7.732 1.00 5.31 C ATOM 75 C LEU A 20 11.500 7.405 -7.741 1.00 3.52 C ATOM 76 O LEU A 20 10.632 7.198 -6.896 1.00 13.14 O ATOM 77 CB LEU A 20 12.422 5.100 -8.056 1.00 41.24 C ATOM 78 CG LEU A 20 13.345 4.399 -9.054 1.00 43.01 C ATOM 79 CD1 LEU A 20 13.834 3.075 -8.489 1.00 52.52 C ATOM 80 CD2 LEU A 20 12.630 4.183 -10.380 1.00 24.13 C ATOM 0 H LEU A 20 12.964 6.147 -5.685 1.00 35.04 H new ATOM 0 HA LEU A 20 13.445 6.940 -8.494 1.00 5.31 H new ATOM 0 HB2 LEU A 20 12.425 4.531 -7.126 1.00 41.24 H new ATOM 0 HB3 LEU A 20 11.405 5.067 -8.447 1.00 41.24 H new ATOM 0 HG LEU A 20 14.211 5.038 -9.230 1.00 43.01 H new ATOM 0 HD11 LEU A 20 14.489 2.590 -9.213 1.00 52.52 H new ATOM 0 HD12 LEU A 20 14.384 3.255 -7.565 1.00 52.52 H new ATOM 0 HD13 LEU A 20 12.980 2.429 -8.284 1.00 52.52 H new ATOM 0 HD21 LEU A 20 13.301 3.683 -11.078 1.00 24.13 H new ATOM 0 HD22 LEU A 20 11.747 3.565 -10.221 1.00 24.13 H new ATOM 0 HD23 LEU A 20 12.329 5.146 -10.792 1.00 24.13 H new ATOM 92 N CYS A 21 11.424 8.329 -8.687 1.00 32.31 N ATOM 93 CA CYS A 21 10.261 9.195 -8.794 1.00 0.31 C ATOM 94 C CYS A 21 9.090 8.365 -9.324 1.00 51.41 C ATOM 95 O CYS A 21 9.257 7.421 -10.097 1.00 53.20 O ATOM 96 CB CYS A 21 10.544 10.413 -9.676 1.00 34.24 C ATOM 97 SG CYS A 21 9.159 11.604 -9.557 1.00 62.45 S ATOM 0 H CYS A 21 12.148 8.497 -9.386 1.00 32.31 H new ATOM 0 HA CYS A 21 10.007 9.591 -7.811 1.00 0.31 H new ATOM 0 HB2 CYS A 21 11.473 10.890 -9.365 1.00 34.24 H new ATOM 0 HB3 CYS A 21 10.678 10.100 -10.711 1.00 34.24 H new ATOM 0 HG CYS A 21 8.745 11.667 -8.326 1.00 62.45 H new ATOM 102 N TYR A 22 7.894 8.740 -8.888 1.00 34.13 N ATOM 103 CA TYR A 22 6.679 8.048 -9.299 1.00 23.51 C ATOM 104 C TYR A 22 5.788 8.962 -10.136 1.00 11.11 C ATOM 105 O TYR A 22 4.962 8.495 -10.921 1.00 61.14 O ATOM 106 CB TYR A 22 5.910 7.550 -8.075 1.00 11.12 C ATOM 107 CG TYR A 22 4.438 7.321 -8.335 1.00 44.31 C ATOM 108 CD1 TYR A 22 4.015 6.353 -9.236 1.00 65.31 C ATOM 109 CD2 TYR A 22 3.470 8.074 -7.680 1.00 43.41 C ATOM 110 CE1 TYR A 22 2.671 6.140 -9.479 1.00 51.21 C ATOM 111 CE2 TYR A 22 2.125 7.867 -7.914 1.00 44.55 C ATOM 112 CZ TYR A 22 1.731 6.900 -8.815 1.00 24.12 C ATOM 113 OH TYR A 22 0.391 6.691 -9.052 1.00 40.14 O ATOM 0 H TYR A 22 7.739 9.520 -8.249 1.00 34.13 H new ATOM 0 HA TYR A 22 6.968 7.193 -9.910 1.00 23.51 H new ATOM 0 HB2 TYR A 22 6.358 6.619 -7.729 1.00 11.12 H new ATOM 0 HB3 TYR A 22 6.019 8.275 -7.268 1.00 11.12 H new ATOM 0 HD1 TYR A 22 4.749 5.756 -9.756 1.00 65.31 H new ATOM 0 HD2 TYR A 22 3.775 8.834 -6.976 1.00 43.41 H new ATOM 0 HE1 TYR A 22 2.359 5.384 -10.184 1.00 51.21 H new ATOM 0 HE2 TYR A 22 1.386 8.459 -7.395 1.00 44.55 H new ATOM 0 HH TYR A 22 -0.138 7.307 -8.504 1.00 40.14 H new ATOM 123 N THR A 23 5.962 10.268 -9.961 1.00 63.31 N ATOM 124 CA THR A 23 5.175 11.249 -10.699 1.00 14.04 C ATOM 125 C THR A 23 5.503 11.212 -12.187 1.00 11.40 C ATOM 126 O THR A 23 4.588 11.268 -13.007 1.00 1.40 O ATOM 127 CB THR A 23 5.414 12.675 -10.168 1.00 0.54 C ATOM 128 OG1 THR A 23 5.213 12.710 -8.750 1.00 62.54 O ATOM 129 CG2 THR A 23 4.480 13.668 -10.843 1.00 13.21 C ATOM 0 H THR A 23 6.641 10.671 -9.315 1.00 63.31 H new ATOM 0 HA THR A 23 4.127 10.986 -10.555 1.00 14.04 H new ATOM 0 HB THR A 23 6.442 12.956 -10.396 1.00 0.54 H new ATOM 0 HG1 THR A 23 5.787 13.399 -8.355 1.00 62.54 H new ATOM 0 HG21 THR A 23 4.668 14.668 -10.452 1.00 13.21 H new ATOM 0 HG22 THR A 23 4.657 13.660 -11.919 1.00 13.21 H new ATOM 0 HG23 THR A 23 3.446 13.388 -10.643 1.00 13.21 H new ATOM 137 N CYS A 24 6.787 11.118 -12.501 1.00 11.32 N ATOM 138 CA CYS A 24 7.217 11.074 -13.888 1.00 40.21 C ATOM 139 C CYS A 24 7.777 9.679 -14.173 1.00 23.14 C ATOM 140 O CYS A 24 7.603 9.114 -15.252 1.00 51.33 O ATOM 141 CB CYS A 24 8.236 12.172 -14.200 1.00 53.13 C ATOM 142 SG CYS A 24 9.785 11.871 -13.270 1.00 72.32 S ATOM 0 H CYS A 24 7.543 11.071 -11.818 1.00 11.32 H new ATOM 0 HA CYS A 24 6.365 11.264 -14.541 1.00 40.21 H new ATOM 0 HB2 CYS A 24 8.443 12.194 -15.270 1.00 53.13 H new ATOM 0 HB3 CYS A 24 7.826 13.146 -13.934 1.00 53.13 H new ATOM 0 HG CYS A 24 9.520 11.788 -12.000 1.00 72.32 H new ATOM 147 N GLY A 25 8.459 9.131 -13.171 1.00 70.51 N ATOM 148 CA GLY A 25 9.044 7.810 -13.307 1.00 30.23 C ATOM 149 C GLY A 25 10.530 7.862 -13.603 1.00 24.44 C ATOM 150 O GLY A 25 11.051 7.028 -14.345 1.00 14.35 O ATOM 0 H GLY A 25 8.616 9.579 -12.268 1.00 70.51 H new ATOM 0 HA2 GLY A 25 8.879 7.247 -12.389 1.00 30.23 H new ATOM 0 HA3 GLY A 25 8.536 7.271 -14.107 1.00 30.23 H new ATOM 154 N SER A 26 11.213 8.843 -13.024 1.00 71.42 N ATOM 155 CA SER A 26 12.647 9.005 -13.235 1.00 24.45 C ATOM 156 C SER A 26 13.429 8.569 -11.999 1.00 72.13 C ATOM 157 O SER A 26 13.326 9.164 -10.927 1.00 14.51 O ATOM 158 CB SER A 26 12.974 10.459 -13.573 1.00 53.15 C ATOM 159 OG SER A 26 12.658 10.754 -14.923 1.00 22.43 O ATOM 0 H SER A 26 10.797 9.538 -12.405 1.00 71.42 H new ATOM 0 HA SER A 26 12.940 8.372 -14.072 1.00 24.45 H new ATOM 0 HB2 SER A 26 12.416 11.123 -12.913 1.00 53.15 H new ATOM 0 HB3 SER A 26 14.033 10.648 -13.395 1.00 53.15 H new ATOM 0 HG SER A 26 11.774 11.176 -14.968 1.00 22.43 H new ATOM 165 N PRO A 27 14.231 7.505 -12.152 1.00 21.31 N ATOM 166 CA PRO A 27 15.046 6.965 -11.061 1.00 44.43 C ATOM 167 C PRO A 27 16.192 7.896 -10.679 1.00 10.42 C ATOM 168 O PRO A 27 17.252 7.880 -11.304 1.00 53.20 O ATOM 169 CB PRO A 27 15.591 5.657 -11.639 1.00 5.03 C ATOM 170 CG PRO A 27 15.583 5.861 -13.114 1.00 44.31 C ATOM 171 CD PRO A 27 14.402 6.746 -13.403 1.00 54.24 C ATOM 0 HA PRO A 27 14.468 6.835 -10.146 1.00 44.43 H new ATOM 0 HB2 PRO A 27 16.597 5.452 -11.273 1.00 5.03 H new ATOM 0 HB3 PRO A 27 14.969 4.809 -11.354 1.00 5.03 H new ATOM 0 HG2 PRO A 27 16.510 6.326 -13.449 1.00 44.31 H new ATOM 0 HG3 PRO A 27 15.496 4.910 -13.639 1.00 44.31 H new ATOM 0 HD2 PRO A 27 14.591 7.405 -14.250 1.00 54.24 H new ATOM 0 HD3 PRO A 27 13.513 6.164 -13.645 1.00 54.24 H new ATOM 179 N GLY A 28 15.972 8.706 -9.649 1.00 15.42 N ATOM 180 CA GLY A 28 16.996 9.633 -9.202 1.00 12.15 C ATOM 181 C GLY A 28 16.453 10.684 -8.254 1.00 0.21 C ATOM 182 O GLY A 28 17.189 11.228 -7.430 1.00 1.24 O ATOM 0 H GLY A 28 15.103 8.737 -9.116 1.00 15.42 H new ATOM 0 HA2 GLY A 28 17.793 9.078 -8.707 1.00 12.15 H new ATOM 0 HA3 GLY A 28 17.440 10.124 -10.068 1.00 12.15 H new ATOM 186 N HIS A 29 15.161 10.973 -8.371 1.00 30.13 N ATOM 187 CA HIS A 29 14.520 11.968 -7.519 1.00 34.55 C ATOM 188 C HIS A 29 13.121 11.513 -7.111 1.00 70.02 C ATOM 189 O HIS A 29 12.706 10.396 -7.418 1.00 60.35 O ATOM 190 CB HIS A 29 14.441 13.314 -8.239 1.00 23.13 C ATOM 191 CG HIS A 29 13.553 13.297 -9.445 1.00 21.34 C ATOM 192 ND1 HIS A 29 14.034 13.212 -10.734 1.00 45.32 N ATOM 193 CD2 HIS A 29 12.204 13.352 -9.552 1.00 44.14 C ATOM 194 CE1 HIS A 29 13.023 13.218 -11.583 1.00 35.13 C ATOM 195 NE2 HIS A 29 11.900 13.301 -10.891 1.00 53.43 N ATOM 0 H HIS A 29 14.538 10.532 -9.047 1.00 30.13 H new ATOM 0 HA HIS A 29 15.124 12.082 -6.619 1.00 34.55 H new ATOM 0 HB2 HIS A 29 14.078 14.069 -7.542 1.00 23.13 H new ATOM 0 HB3 HIS A 29 15.444 13.615 -8.541 1.00 23.13 H new ATOM 0 HD1 HIS A 29 15.019 13.153 -10.992 1.00 45.32 H new ATOM 0 HD2 HIS A 29 11.499 13.423 -8.737 1.00 44.14 H new ATOM 0 HE1 HIS A 29 13.100 13.164 -12.659 1.00 35.13 H new ATOM 203 N TYR A 30 12.400 12.386 -6.416 1.00 52.24 N ATOM 204 CA TYR A 30 11.050 12.074 -5.963 1.00 63.54 C ATOM 205 C TYR A 30 10.075 13.184 -6.347 1.00 11.51 C ATOM 206 O TYR A 30 10.469 14.196 -6.927 1.00 43.00 O ATOM 207 CB TYR A 30 11.033 11.865 -4.449 1.00 12.21 C ATOM 208 CG TYR A 30 10.679 10.453 -4.036 1.00 73.32 C ATOM 209 CD1 TYR A 30 11.482 9.380 -4.403 1.00 14.52 C ATOM 210 CD2 TYR A 30 9.542 10.194 -3.281 1.00 13.45 C ATOM 211 CE1 TYR A 30 11.163 8.089 -4.028 1.00 15.30 C ATOM 212 CE2 TYR A 30 9.216 8.907 -2.900 1.00 24.30 C ATOM 213 CZ TYR A 30 10.029 7.858 -3.277 1.00 62.01 C ATOM 214 OH TYR A 30 9.707 6.574 -2.901 1.00 65.42 O ATOM 0 H TYR A 30 12.728 13.316 -6.154 1.00 52.24 H new ATOM 0 HA TYR A 30 10.734 11.153 -6.453 1.00 63.54 H new ATOM 0 HB2 TYR A 30 12.013 12.118 -4.045 1.00 12.21 H new ATOM 0 HB3 TYR A 30 10.317 12.555 -4.003 1.00 12.21 H new ATOM 0 HD1 TYR A 30 12.370 9.558 -4.991 1.00 14.52 H new ATOM 0 HD2 TYR A 30 8.902 11.013 -2.987 1.00 13.45 H new ATOM 0 HE1 TYR A 30 11.798 7.266 -4.321 1.00 15.30 H new ATOM 0 HE2 TYR A 30 8.330 8.723 -2.311 1.00 24.30 H new ATOM 0 HH TYR A 30 8.880 6.585 -2.376 1.00 65.42 H new ATOM 224 N GLN A 31 8.804 12.987 -6.015 1.00 51.10 N ATOM 225 CA GLN A 31 7.773 13.971 -6.324 1.00 20.14 C ATOM 226 C GLN A 31 8.180 15.357 -5.835 1.00 32.11 C ATOM 227 O GLN A 31 8.008 16.350 -6.541 1.00 11.33 O ATOM 228 CB GLN A 31 6.443 13.564 -5.688 1.00 2.22 C ATOM 229 CG GLN A 31 5.358 14.621 -5.816 1.00 11.41 C ATOM 230 CD GLN A 31 4.056 14.061 -6.352 1.00 3.11 C ATOM 231 OE1 GLN A 31 3.523 14.545 -7.350 1.00 74.33 O ATOM 232 NE2 GLN A 31 3.537 13.033 -5.691 1.00 2.22 N ATOM 0 H GLN A 31 8.463 12.156 -5.532 1.00 51.10 H new ATOM 0 HA GLN A 31 7.654 14.008 -7.407 1.00 20.14 H new ATOM 0 HB2 GLN A 31 6.096 12.641 -6.152 1.00 2.22 H new ATOM 0 HB3 GLN A 31 6.606 13.349 -4.632 1.00 2.22 H new ATOM 0 HG2 GLN A 31 5.180 15.073 -4.840 1.00 11.41 H new ATOM 0 HG3 GLN A 31 5.706 15.415 -6.476 1.00 11.41 H new ATOM 0 HE21 GLN A 31 4.013 12.663 -4.868 1.00 2.22 H new ATOM 0 HE22 GLN A 31 2.663 12.613 -6.006 1.00 2.22 H new ATOM 241 N ALA A 32 8.720 15.416 -4.622 1.00 14.15 N ATOM 242 CA ALA A 32 9.153 16.681 -4.039 1.00 45.52 C ATOM 243 C ALA A 32 10.201 17.359 -4.916 1.00 35.33 C ATOM 244 O ALA A 32 10.363 18.578 -4.872 1.00 24.13 O ATOM 245 CB ALA A 32 9.701 16.456 -2.638 1.00 13.45 C ATOM 0 H ALA A 32 8.868 14.603 -4.024 1.00 14.15 H new ATOM 0 HA ALA A 32 8.287 17.340 -3.977 1.00 45.52 H new ATOM 0 HB1 ALA A 32 10.020 17.408 -2.215 1.00 13.45 H new ATOM 0 HB2 ALA A 32 8.924 16.022 -2.009 1.00 13.45 H new ATOM 0 HB3 ALA A 32 10.552 15.776 -2.685 1.00 13.45 H new ATOM 251 N GLN A 33 10.907 16.562 -5.711 1.00 4.32 N ATOM 252 CA GLN A 33 11.940 17.086 -6.596 1.00 31.12 C ATOM 253 C GLN A 33 11.655 16.710 -8.047 1.00 3.42 C ATOM 254 O GLN A 33 12.592 16.604 -8.836 1.00 5.34 O ATOM 255 CB GLN A 33 13.313 16.559 -6.180 1.00 42.44 C ATOM 256 CG GLN A 33 13.787 17.090 -4.837 1.00 41.52 C ATOM 257 CD GLN A 33 13.510 16.127 -3.699 1.00 51.43 C ATOM 258 OE1 GLN A 33 12.888 15.082 -3.892 1.00 42.24 O ATOM 259 NE2 GLN A 33 13.970 16.477 -2.503 1.00 24.03 N ATOM 0 H GLN A 33 10.782 15.551 -5.760 1.00 4.32 H new ATOM 0 HA GLN A 33 11.937 18.173 -6.514 1.00 31.12 H new ATOM 0 HB2 GLN A 33 13.278 15.470 -6.139 1.00 42.44 H new ATOM 0 HB3 GLN A 33 14.042 16.826 -6.945 1.00 42.44 H new ATOM 0 HG2 GLN A 33 14.857 17.290 -4.887 1.00 41.52 H new ATOM 0 HG3 GLN A 33 13.294 18.041 -4.632 1.00 41.52 H new ATOM 0 HE21 GLN A 33 14.481 17.353 -2.389 1.00 24.03 H new ATOM 0 HE22 GLN A 33 13.813 15.870 -1.698 1.00 24.03 H new ATOM 268 N CYS A 34 10.383 16.519 -8.362 1.00 62.24 N ATOM 269 CA CYS A 34 9.994 16.156 -9.715 1.00 35.43 C ATOM 270 C CYS A 34 9.946 17.431 -10.559 1.00 50.14 C ATOM 271 O CYS A 34 9.261 18.408 -10.255 1.00 32.40 O ATOM 272 CB CYS A 34 8.660 15.406 -9.739 1.00 54.20 C ATOM 273 SG CYS A 34 8.362 14.711 -11.405 1.00 52.15 S ATOM 0 H CYS A 34 9.608 16.609 -7.705 1.00 62.24 H new ATOM 0 HA CYS A 34 10.729 15.470 -10.135 1.00 35.43 H new ATOM 0 HB2 CYS A 34 8.670 14.606 -8.999 1.00 54.20 H new ATOM 0 HB3 CYS A 34 7.849 16.081 -9.467 1.00 54.20 H new ATOM 0 HG CYS A 34 9.154 13.699 -11.601 1.00 52.15 H new ATOM 278 N PRO A 35 10.709 17.411 -11.662 1.00 4.43 N ATOM 279 CA PRO A 35 10.790 18.541 -12.592 1.00 32.42 C ATOM 280 C PRO A 35 9.496 18.743 -13.372 1.00 20.32 C ATOM 281 O PRO A 35 9.304 19.770 -14.023 1.00 51.42 O ATOM 282 CB PRO A 35 11.927 18.144 -13.535 1.00 72.33 C ATOM 283 CG PRO A 35 11.960 16.656 -13.485 1.00 32.42 C ATOM 284 CD PRO A 35 11.552 16.280 -12.087 1.00 71.32 C ATOM 0 HA PRO A 35 10.959 19.485 -12.073 1.00 32.42 H new ATOM 0 HB2 PRO A 35 11.744 18.502 -14.548 1.00 72.33 H new ATOM 0 HB3 PRO A 35 12.876 18.572 -13.212 1.00 72.33 H new ATOM 0 HG2 PRO A 35 11.279 16.226 -14.219 1.00 32.42 H new ATOM 0 HG3 PRO A 35 12.957 16.280 -13.715 1.00 32.42 H new ATOM 0 HD2 PRO A 35 11.002 15.339 -12.068 1.00 71.32 H new ATOM 0 HD3 PRO A 35 12.417 16.156 -11.435 1.00 71.32 H new ATOM 292 N LYS A 36 8.608 17.757 -13.302 1.00 64.14 N ATOM 293 CA LYS A 36 7.331 17.825 -14.001 1.00 34.41 C ATOM 294 C LYS A 36 6.216 18.261 -13.055 1.00 21.11 C ATOM 295 O LYS A 36 5.057 18.374 -13.455 1.00 72.32 O ATOM 296 CB LYS A 36 6.989 16.468 -14.618 1.00 20.14 C ATOM 297 CG LYS A 36 6.536 16.553 -16.066 1.00 54.34 C ATOM 298 CD LYS A 36 5.984 15.226 -16.556 1.00 71.32 C ATOM 299 CE LYS A 36 5.582 15.297 -18.021 1.00 64.22 C ATOM 300 NZ LYS A 36 5.614 13.957 -18.672 1.00 33.41 N ATOM 0 H LYS A 36 8.750 16.900 -12.767 1.00 64.14 H new ATOM 0 HA LYS A 36 7.420 18.565 -14.796 1.00 34.41 H new ATOM 0 HB2 LYS A 36 7.864 15.820 -14.557 1.00 20.14 H new ATOM 0 HB3 LYS A 36 6.203 15.998 -14.027 1.00 20.14 H new ATOM 0 HG2 LYS A 36 5.772 17.324 -16.165 1.00 54.34 H new ATOM 0 HG3 LYS A 36 7.375 16.853 -16.694 1.00 54.34 H new ATOM 0 HD2 LYS A 36 6.734 14.447 -16.421 1.00 71.32 H new ATOM 0 HD3 LYS A 36 5.120 14.945 -15.954 1.00 71.32 H new ATOM 0 HE2 LYS A 36 4.579 15.716 -18.102 1.00 64.22 H new ATOM 0 HE3 LYS A 36 6.254 15.973 -18.549 1.00 64.22 H new ATOM 0 HZ1 LYS A 36 5.334 14.049 -19.669 1.00 33.41 H new ATOM 0 HZ2 LYS A 36 6.577 13.567 -18.617 1.00 33.41 H new ATOM 0 HZ3 LYS A 36 4.954 13.318 -18.184 1.00 33.41 H new ATOM 314 N LYS A 37 6.574 18.504 -11.799 1.00 73.11 N ATOM 315 CA LYS A 37 5.605 18.930 -10.796 1.00 51.11 C ATOM 316 C LYS A 37 5.368 20.436 -10.872 1.00 3.33 C ATOM 317 O LYS A 37 6.226 21.229 -10.483 1.00 5.24 O ATOM 318 CB LYS A 37 6.090 18.550 -9.395 1.00 3.33 C ATOM 319 CG LYS A 37 5.102 17.696 -8.620 1.00 25.23 C ATOM 320 CD LYS A 37 4.065 18.549 -7.909 1.00 35.14 C ATOM 321 CE LYS A 37 3.363 17.770 -6.807 1.00 25.51 C ATOM 322 NZ LYS A 37 2.591 18.664 -5.901 1.00 72.13 N ATOM 0 H LYS A 37 7.529 18.413 -11.451 1.00 73.11 H new ATOM 0 HA LYS A 37 4.663 18.421 -10.999 1.00 51.11 H new ATOM 0 HB2 LYS A 37 7.034 18.012 -9.480 1.00 3.33 H new ATOM 0 HB3 LYS A 37 6.292 19.460 -8.830 1.00 3.33 H new ATOM 0 HG2 LYS A 37 4.603 17.007 -9.301 1.00 25.23 H new ATOM 0 HG3 LYS A 37 5.638 17.090 -7.890 1.00 25.23 H new ATOM 0 HD2 LYS A 37 4.546 19.430 -7.484 1.00 35.14 H new ATOM 0 HD3 LYS A 37 3.329 18.905 -8.630 1.00 35.14 H new ATOM 0 HE2 LYS A 37 2.691 17.036 -7.252 1.00 25.51 H new ATOM 0 HE3 LYS A 37 4.101 17.216 -6.228 1.00 25.51 H new ATOM 0 HZ1 LYS A 37 2.128 18.095 -5.164 1.00 72.13 H new ATOM 0 HZ2 LYS A 37 3.236 19.348 -5.456 1.00 72.13 H new ATOM 0 HZ3 LYS A 37 1.869 19.174 -6.449 1.00 72.13 H new ATOM 464 N ARG A 46 -4.912 22.743 5.435 1.00 0.44 N ATOM 465 CA ARG A 46 -3.693 23.429 5.022 1.00 4.35 C ATOM 466 C ARG A 46 -4.009 24.561 4.049 1.00 23.24 C ATOM 467 O ARG A 46 -5.145 24.658 3.587 1.00 14.42 O ATOM 468 CB ARG A 46 -2.722 22.440 4.372 1.00 13.34 C ATOM 469 CG ARG A 46 -1.266 22.867 4.464 1.00 64.42 C ATOM 470 CD ARG A 46 -0.326 21.700 4.205 1.00 63.12 C ATOM 471 NE ARG A 46 -0.096 21.489 2.778 1.00 11.40 N ATOM 472 CZ ARG A 46 0.711 22.248 2.044 1.00 1.43 C ATOM 473 NH1 ARG A 46 1.360 23.261 2.600 1.00 52.34 N ATOM 474 NH2 ARG A 46 0.869 21.992 0.751 1.00 52.40 N ATOM 0 HA ARG A 46 -3.227 23.856 5.910 1.00 4.35 H new ATOM 0 HB2 ARG A 46 -2.837 21.466 4.847 1.00 13.34 H new ATOM 0 HB3 ARG A 46 -2.990 22.317 3.323 1.00 13.34 H new ATOM 0 HG2 ARG A 46 -1.072 23.659 3.741 1.00 64.42 H new ATOM 0 HG3 ARG A 46 -1.069 23.282 5.453 1.00 64.42 H new ATOM 0 HD2 ARG A 46 0.626 21.884 4.702 1.00 63.12 H new ATOM 0 HD3 ARG A 46 -0.744 20.794 4.643 1.00 63.12 H new ATOM 0 HE ARG A 46 -0.581 20.717 2.320 1.00 11.40 H new ATOM 0 HH11 ARG A 46 1.241 23.459 3.593 1.00 52.34 H new ATOM 0 HH12 ARG A 46 1.979 23.842 2.035 1.00 52.34 H new ATOM 0 HH21 ARG A 46 0.371 21.213 0.321 1.00 52.40 H new ATOM 0 HH22 ARG A 46 1.488 22.575 0.188 1.00 52.40 H new ATOM 488 N CYS A 47 -3.010 25.383 3.764 1.00 4.33 N ATOM 489 CA CYS A 47 -3.195 26.498 2.851 1.00 3.23 C ATOM 490 C CYS A 47 -2.213 26.334 1.688 1.00 74.41 C ATOM 491 O CYS A 47 -0.995 26.346 1.858 1.00 61.32 O ATOM 492 CB CYS A 47 -3.022 27.843 3.559 1.00 70.13 C ATOM 493 SG CYS A 47 -3.370 29.211 2.394 1.00 35.24 S ATOM 0 H CYS A 47 -2.069 25.299 4.149 1.00 4.33 H new ATOM 0 HA CYS A 47 -4.215 26.493 2.467 1.00 3.23 H new ATOM 0 HB2 CYS A 47 -3.695 27.902 4.414 1.00 70.13 H new ATOM 0 HB3 CYS A 47 -2.007 27.932 3.945 1.00 70.13 H new ATOM 0 HG CYS A 47 -3.884 28.730 1.301 1.00 35.24 H new ATOM 498 N GLN A 48 -2.778 26.179 0.495 1.00 50.01 N ATOM 499 CA GLN A 48 -1.978 26.011 -0.712 1.00 50.14 C ATOM 500 C GLN A 48 -1.765 27.347 -1.416 1.00 72.40 C ATOM 501 O GLN A 48 -1.630 27.403 -2.639 1.00 44.31 O ATOM 502 CB GLN A 48 -2.653 25.022 -1.664 1.00 22.32 C ATOM 503 CG GLN A 48 -1.726 23.923 -2.158 1.00 33.00 C ATOM 504 CD GLN A 48 -0.769 24.406 -3.229 1.00 25.42 C ATOM 505 OE1 GLN A 48 -1.161 25.118 -4.154 1.00 74.42 O ATOM 506 NE2 GLN A 48 0.496 24.020 -3.112 1.00 5.44 N ATOM 0 H GLN A 48 -3.786 26.166 0.339 1.00 50.01 H new ATOM 0 HA GLN A 48 -1.005 25.617 -0.419 1.00 50.14 H new ATOM 0 HB2 GLN A 48 -3.505 24.567 -1.158 1.00 22.32 H new ATOM 0 HB3 GLN A 48 -3.046 25.567 -2.522 1.00 22.32 H new ATOM 0 HG2 GLN A 48 -1.155 23.529 -1.317 1.00 33.00 H new ATOM 0 HG3 GLN A 48 -2.322 23.100 -2.553 1.00 33.00 H new ATOM 0 HE21 GLN A 48 0.779 23.430 -2.330 1.00 5.44 H new ATOM 0 HE22 GLN A 48 1.185 24.314 -3.804 1.00 5.44 H new ATOM 515 N LEU A 49 -1.738 28.423 -0.636 1.00 4.03 N ATOM 516 CA LEU A 49 -1.543 29.761 -1.185 1.00 2.12 C ATOM 517 C LEU A 49 -0.401 30.478 -0.474 1.00 42.45 C ATOM 518 O LEU A 49 0.330 31.231 -1.117 1.00 41.12 O ATOM 519 CB LEU A 49 -2.830 30.577 -1.060 1.00 2.22 C ATOM 520 CG LEU A 49 -3.419 31.107 -2.368 1.00 1.24 C ATOM 521 CD1 LEU A 49 -4.939 31.062 -2.326 1.00 50.25 C ATOM 522 CD2 LEU A 49 -2.932 32.524 -2.636 1.00 23.00 C ATOM 0 H LEU A 49 -1.849 28.395 0.378 1.00 4.03 H new ATOM 0 HA LEU A 49 -1.285 29.662 -2.239 1.00 2.12 H new ATOM 0 HB2 LEU A 49 -3.582 29.959 -0.570 1.00 2.22 H new ATOM 0 HB3 LEU A 49 -2.637 31.424 -0.402 1.00 2.22 H new ATOM 0 HG LEU A 49 -3.080 30.467 -3.183 1.00 1.24 H new ATOM 0 HD11 LEU A 49 -5.340 31.443 -3.265 1.00 50.25 H new ATOM 0 HD12 LEU A 49 -5.269 30.033 -2.181 1.00 50.25 H new ATOM 0 HD13 LEU A 49 -5.299 31.678 -1.501 1.00 50.25 H new ATOM 0 HD21 LEU A 49 -3.361 32.885 -3.571 1.00 23.00 H new ATOM 0 HD22 LEU A 49 -3.241 33.176 -1.819 1.00 23.00 H new ATOM 0 HD23 LEU A 49 -1.845 32.527 -2.711 1.00 23.00 H new ATOM 534 N CYS A 50 -0.271 30.232 0.821 1.00 53.01 N ATOM 535 CA CYS A 50 0.784 30.859 1.601 1.00 64.42 C ATOM 536 C CYS A 50 1.494 29.772 2.410 1.00 33.42 C ATOM 537 O CYS A 50 2.242 30.042 3.348 1.00 50.21 O ATOM 538 CB CYS A 50 0.239 31.975 2.495 1.00 4.52 C ATOM 539 SG CYS A 50 -0.528 31.256 3.993 1.00 35.41 S ATOM 0 H CYS A 50 -0.879 29.607 1.351 1.00 53.01 H new ATOM 0 HA CYS A 50 1.500 31.337 0.932 1.00 64.42 H new ATOM 0 HB2 CYS A 50 1.045 32.652 2.778 1.00 4.52 H new ATOM 0 HB3 CYS A 50 -0.496 32.565 1.947 1.00 4.52 H new ATOM 0 HG CYS A 50 -1.524 30.495 3.648 1.00 35.41 H new ATOM 544 N ASN A 51 1.238 28.526 2.024 1.00 35.22 N ATOM 545 CA ASN A 51 1.837 27.380 2.696 1.00 21.13 C ATOM 546 C ASN A 51 1.449 27.350 4.172 1.00 50.01 C ATOM 547 O ASN A 51 2.113 26.711 4.986 1.00 1.34 O ATOM 548 CB ASN A 51 3.360 27.420 2.559 1.00 2.10 C ATOM 549 CG ASN A 51 3.806 27.960 1.213 1.00 35.43 C ATOM 550 OD1 ASN A 51 3.350 27.501 0.166 1.00 13.00 O ATOM 551 ND2 ASN A 51 4.699 28.941 1.236 1.00 54.51 N ATOM 0 H ASN A 51 0.620 28.285 1.249 1.00 35.22 H new ATOM 0 HA ASN A 51 1.460 26.475 2.221 1.00 21.13 H new ATOM 0 HB2 ASN A 51 3.777 28.040 3.352 1.00 2.10 H new ATOM 0 HB3 ASN A 51 3.761 26.416 2.695 1.00 2.10 H new ATOM 0 HD21 ASN A 51 5.035 29.346 0.362 1.00 54.51 H new ATOM 0 HD22 ASN A 51 5.050 29.291 2.128 1.00 54.51 H new ATOM 558 N GLY A 52 0.367 28.046 4.508 1.00 54.33 N ATOM 559 CA GLY A 52 -0.091 28.086 5.884 1.00 55.24 C ATOM 560 C GLY A 52 -0.535 26.728 6.387 1.00 23.24 C ATOM 561 O GLY A 52 -0.812 25.826 5.596 1.00 64.44 O ATOM 0 H GLY A 52 -0.200 28.583 3.852 1.00 54.33 H new ATOM 0 HA2 GLY A 52 0.711 28.461 6.520 1.00 55.24 H new ATOM 0 HA3 GLY A 52 -0.919 28.790 5.968 1.00 55.24 H new ATOM 565 N MET A 53 -0.603 26.579 7.706 1.00 71.22 N ATOM 566 CA MET A 53 -1.018 25.320 8.312 1.00 4.45 C ATOM 567 C MET A 53 -2.131 25.545 9.330 1.00 54.44 C ATOM 568 O MET A 53 -1.870 25.864 10.489 1.00 50.45 O ATOM 569 CB MET A 53 0.175 24.637 8.986 1.00 54.11 C ATOM 570 CG MET A 53 -0.035 23.153 9.234 1.00 32.44 C ATOM 571 SD MET A 53 0.634 22.612 10.819 1.00 11.24 S ATOM 572 CE MET A 53 0.292 20.855 10.750 1.00 42.13 C ATOM 0 H MET A 53 -0.376 27.315 8.375 1.00 71.22 H new ATOM 0 HA MET A 53 -1.400 24.674 7.521 1.00 4.45 H new ATOM 0 HB2 MET A 53 1.059 24.771 8.363 1.00 54.11 H new ATOM 0 HB3 MET A 53 0.376 25.131 9.937 1.00 54.11 H new ATOM 0 HG2 MET A 53 -1.101 22.930 9.199 1.00 32.44 H new ATOM 0 HG3 MET A 53 0.436 22.584 8.432 1.00 32.44 H new ATOM 0 HE1 MET A 53 0.649 20.379 11.663 1.00 42.13 H new ATOM 0 HE2 MET A 53 -0.782 20.697 10.654 1.00 42.13 H new ATOM 0 HE3 MET A 53 0.801 20.419 9.891 1.00 42.13 H new ATOM 582 N GLY A 54 -3.374 25.379 8.888 1.00 73.10 N ATOM 583 CA GLY A 54 -4.507 25.571 9.774 1.00 22.32 C ATOM 584 C GLY A 54 -5.732 26.087 9.044 1.00 13.43 C ATOM 585 O GLY A 54 -6.797 25.470 9.090 1.00 72.01 O ATOM 0 H GLY A 54 -3.616 25.115 7.933 1.00 73.10 H new ATOM 0 HA2 GLY A 54 -4.749 24.626 10.260 1.00 22.32 H new ATOM 0 HA3 GLY A 54 -4.234 26.274 10.561 1.00 22.32 H new ATOM 589 N HIS A 55 -5.582 27.223 8.370 1.00 25.51 N ATOM 590 CA HIS A 55 -6.685 27.823 7.628 1.00 32.34 C ATOM 591 C HIS A 55 -6.765 27.251 6.216 1.00 52.35 C ATOM 592 O HIS A 55 -6.042 26.316 5.872 1.00 54.01 O ATOM 593 CB HIS A 55 -6.521 29.341 7.568 1.00 55.12 C ATOM 594 CG HIS A 55 -5.240 29.781 6.929 1.00 30.14 C ATOM 595 ND1 HIS A 55 -4.021 29.723 7.571 1.00 74.22 N ATOM 596 CD2 HIS A 55 -4.992 30.284 5.697 1.00 14.30 C ATOM 597 CE1 HIS A 55 -3.079 30.175 6.763 1.00 40.32 C ATOM 598 NE2 HIS A 55 -3.641 30.522 5.619 1.00 32.54 N ATOM 0 H HIS A 55 -4.708 27.746 8.322 1.00 25.51 H new ATOM 0 HA HIS A 55 -7.612 27.586 8.149 1.00 32.34 H new ATOM 0 HB2 HIS A 55 -7.358 29.767 7.015 1.00 55.12 H new ATOM 0 HB3 HIS A 55 -6.570 29.744 8.580 1.00 55.12 H new ATOM 0 HD1 HIS A 55 -3.870 29.384 8.521 1.00 74.22 H new ATOM 0 HD2 HIS A 55 -5.720 30.465 4.920 1.00 14.30 H new ATOM 0 HE1 HIS A 55 -2.027 30.248 6.998 1.00 40.32 H new ATOM 606 N ASN A 56 -7.649 27.819 5.401 1.00 13.44 N ATOM 607 CA ASN A 56 -7.824 27.365 4.026 1.00 41.33 C ATOM 608 C ASN A 56 -7.482 28.477 3.039 1.00 44.50 C ATOM 609 O ASN A 56 -7.635 29.660 3.342 1.00 61.51 O ATOM 610 CB ASN A 56 -9.261 26.894 3.802 1.00 30.31 C ATOM 611 CG ASN A 56 -9.493 26.398 2.388 1.00 24.12 C ATOM 612 OD1 ASN A 56 -8.596 25.835 1.760 1.00 41.12 O ATOM 613 ND2 ASN A 56 -10.702 26.605 1.879 1.00 71.25 N ATOM 0 H ASN A 56 -8.255 28.594 5.669 1.00 13.44 H new ATOM 0 HA ASN A 56 -7.144 26.530 3.856 1.00 41.33 H new ATOM 0 HB2 ASN A 56 -9.493 26.095 4.507 1.00 30.31 H new ATOM 0 HB3 ASN A 56 -9.947 27.715 4.013 1.00 30.31 H new ATOM 0 HD21 ASN A 56 -10.917 26.293 0.932 1.00 71.25 H new ATOM 0 HD22 ASN A 56 -11.416 27.076 2.435 1.00 71.25 H new ATOM 620 N ALA A 57 -7.016 28.087 1.856 1.00 14.10 N ATOM 621 CA ALA A 57 -6.655 29.050 0.823 1.00 21.11 C ATOM 622 C ALA A 57 -7.835 29.951 0.475 1.00 72.13 C ATOM 623 O ALA A 57 -7.665 31.143 0.217 1.00 22.52 O ATOM 624 CB ALA A 57 -6.155 28.328 -0.419 1.00 30.30 C ATOM 0 H ALA A 57 -6.880 27.112 1.590 1.00 14.10 H new ATOM 0 HA ALA A 57 -5.854 29.679 1.211 1.00 21.11 H new ATOM 0 HB1 ALA A 57 -5.889 29.059 -1.182 1.00 30.30 H new ATOM 0 HB2 ALA A 57 -5.278 27.733 -0.165 1.00 30.30 H new ATOM 0 HB3 ALA A 57 -6.939 27.674 -0.800 1.00 30.30 H new ATOM 630 N LYS A 58 -9.032 29.374 0.468 1.00 63.10 N ATOM 631 CA LYS A 58 -10.241 30.124 0.151 1.00 21.13 C ATOM 632 C LYS A 58 -10.474 31.236 1.169 1.00 52.35 C ATOM 633 O LYS A 58 -11.165 32.214 0.886 1.00 63.34 O ATOM 634 CB LYS A 58 -11.453 29.189 0.118 1.00 5.42 C ATOM 635 CG LYS A 58 -11.300 28.031 -0.855 1.00 70.34 C ATOM 636 CD LYS A 58 -11.701 28.432 -2.265 1.00 60.01 C ATOM 637 CE LYS A 58 -11.028 27.552 -3.307 1.00 70.24 C ATOM 638 NZ LYS A 58 -11.880 27.374 -4.516 1.00 53.51 N ATOM 0 H LYS A 58 -9.190 28.389 0.678 1.00 63.10 H new ATOM 0 HA LYS A 58 -10.110 30.575 -0.832 1.00 21.13 H new ATOM 0 HB2 LYS A 58 -11.623 28.792 1.119 1.00 5.42 H new ATOM 0 HB3 LYS A 58 -12.339 29.765 -0.151 1.00 5.42 H new ATOM 0 HG2 LYS A 58 -10.266 27.687 -0.854 1.00 70.34 H new ATOM 0 HG3 LYS A 58 -11.915 27.193 -0.525 1.00 70.34 H new ATOM 0 HD2 LYS A 58 -12.783 28.360 -2.371 1.00 60.01 H new ATOM 0 HD3 LYS A 58 -11.432 29.474 -2.439 1.00 60.01 H new ATOM 0 HE2 LYS A 58 -10.075 27.995 -3.596 1.00 70.24 H new ATOM 0 HE3 LYS A 58 -10.807 26.577 -2.872 1.00 70.24 H new ATOM 0 HZ1 LYS A 58 -11.386 26.768 -5.202 1.00 53.51 H new ATOM 0 HZ2 LYS A 58 -12.779 26.928 -4.244 1.00 53.51 H new ATOM 0 HZ3 LYS A 58 -12.070 28.301 -4.946 1.00 53.51 H new ATOM 652 N GLN A 59 -9.891 31.081 2.353 1.00 4.32 N ATOM 653 CA GLN A 59 -10.034 32.073 3.412 1.00 65.43 C ATOM 654 C GLN A 59 -8.689 32.706 3.750 1.00 15.24 C ATOM 655 O GLN A 59 -8.564 33.324 4.806 1.00 43.12 O ATOM 656 CB GLN A 59 -10.639 31.431 4.662 1.00 61.35 C ATOM 657 CG GLN A 59 -11.459 32.396 5.503 1.00 15.53 C ATOM 658 CD GLN A 59 -12.935 32.049 5.519 1.00 50.43 C ATOM 659 OE1 GLN A 59 -13.603 32.083 4.486 1.00 54.35 O ATOM 660 NE2 GLN A 59 -13.451 31.710 6.695 1.00 54.55 N ATOM 0 H GLN A 59 -9.315 30.277 2.603 1.00 4.32 H new ATOM 0 HA GLN A 59 -10.703 32.856 3.055 1.00 65.43 H new ATOM 0 HB2 GLN A 59 -11.271 30.595 4.362 1.00 61.35 H new ATOM 0 HB3 GLN A 59 -9.836 31.020 5.274 1.00 61.35 H new ATOM 0 HG2 GLN A 59 -11.079 32.395 6.524 1.00 15.53 H new ATOM 0 HG3 GLN A 59 -11.332 33.407 5.116 1.00 15.53 H new ATOM 0 HE21 GLN A 59 -12.860 31.695 7.526 1.00 54.55 H new ATOM 0 HE22 GLN A 59 -14.438 31.464 6.767 1.00 54.55 H new ATOM 669 N CYS A 60 -7.723 32.539 2.859 1.00 52.22 N ATOM 670 CA CYS A 60 -6.399 33.098 3.076 1.00 33.35 C ATOM 671 C CYS A 60 -6.374 34.514 2.494 1.00 4.45 C ATOM 672 O CYS A 60 -6.906 34.786 1.419 1.00 63.51 O ATOM 673 CB CYS A 60 -5.306 32.213 2.474 1.00 52.52 C ATOM 674 SG CYS A 60 -3.656 32.890 2.886 1.00 73.52 S ATOM 0 H CYS A 60 -7.831 32.024 1.985 1.00 52.22 H new ATOM 0 HA CYS A 60 -6.190 33.142 4.145 1.00 33.35 H new ATOM 0 HB2 CYS A 60 -5.397 31.197 2.857 1.00 52.52 H new ATOM 0 HB3 CYS A 60 -5.426 32.158 1.392 1.00 52.52 H new ATOM 0 HG CYS A 60 -2.851 31.916 3.190 1.00 73.52 H new