USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 10 THR OG1 : rot 174:sc= -0.0004 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -164:sc= 0.987 (180deg=0.784) USER MOD Set 2.1: A 4 THR OG1 : rot 180:sc= 0.246 USER MOD Set 2.2: A 15 THR OG1 : rot -85:sc= 0.254 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 140:sc=-0.00279 USER MOD Single : A 11 ASN : amide:sc= 0.675 K(o=0.67,f=-3.4!) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.275 (180deg=0.244) USER MOD Single : A 31 THR OG1 : rot 83:sc= 0.531 USER MOD Single : A 32 LYS NZ :NH3+ 143:sc= -1.34 (180deg=-2.85!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 -2.346 -8.796 -6.266 1.00 31.30 N ATOM 21 CA CYS A 2 -1.467 -7.684 -5.877 1.00 72.35 C ATOM 22 C CYS A 2 -2.271 -6.367 -5.774 1.00 23.41 C ATOM 23 O CYS A 2 -2.824 -5.889 -6.775 1.00 32.33 O ATOM 24 CB CYS A 2 -0.330 -7.552 -6.910 1.00 62.35 C ATOM 25 SG CYS A 2 0.636 -9.081 -7.148 1.00 13.15 S ATOM 0 HA CYS A 2 -1.037 -7.888 -4.896 1.00 72.35 H new ATOM 0 HB2 CYS A 2 -0.756 -7.250 -7.867 1.00 62.35 H new ATOM 0 HB3 CYS A 2 0.343 -6.754 -6.595 1.00 62.35 H new ATOM 30 N TYR A 3 -2.346 -5.811 -4.548 1.00 34.41 N ATOM 31 CA TYR A 3 -3.137 -4.606 -4.251 1.00 21.34 C ATOM 32 C TYR A 3 -2.478 -3.364 -4.856 1.00 22.45 C ATOM 33 O TYR A 3 -1.386 -2.974 -4.433 1.00 73.11 O ATOM 34 CB TYR A 3 -3.300 -4.424 -2.720 1.00 64.11 C ATOM 35 CG TYR A 3 -4.332 -3.356 -2.281 1.00 3.21 C ATOM 36 CD1 TYR A 3 -5.604 -3.302 -2.867 1.00 63.13 C ATOM 37 CD2 TYR A 3 -4.045 -2.421 -1.278 1.00 61.53 C ATOM 38 CE1 TYR A 3 -6.531 -2.361 -2.472 1.00 53.43 C ATOM 39 CE2 TYR A 3 -4.976 -1.484 -0.880 1.00 62.32 C ATOM 40 CZ TYR A 3 -6.215 -1.457 -1.481 1.00 71.40 C ATOM 41 OH TYR A 3 -7.147 -0.530 -1.081 1.00 4.12 O ATOM 0 H TYR A 3 -1.857 -6.188 -3.736 1.00 34.41 H new ATOM 0 HA TYR A 3 -4.123 -4.732 -4.697 1.00 21.34 H new ATOM 0 HB2 TYR A 3 -3.588 -5.382 -2.287 1.00 64.11 H new ATOM 0 HB3 TYR A 3 -2.330 -4.162 -2.298 1.00 64.11 H new ATOM 0 HD1 TYR A 3 -5.862 -4.009 -3.641 1.00 63.13 H new ATOM 0 HD2 TYR A 3 -3.074 -2.434 -0.806 1.00 61.53 H new ATOM 0 HE1 TYR A 3 -7.504 -2.332 -2.939 1.00 53.43 H new ATOM 0 HE2 TYR A 3 -4.735 -0.776 -0.101 1.00 62.32 H new ATOM 0 HH TYR A 3 -6.767 0.032 -0.373 1.00 4.12 H new ATOM 51 N THR A 4 -3.140 -2.776 -5.859 1.00 51.35 N ATOM 52 CA THR A 4 -2.733 -1.510 -6.458 1.00 10.43 C ATOM 53 C THR A 4 -3.537 -0.362 -5.821 1.00 31.13 C ATOM 54 O THR A 4 -4.773 -0.384 -5.822 1.00 21.51 O ATOM 55 CB THR A 4 -2.909 -1.527 -8.011 1.00 31.22 C ATOM 56 OG1 THR A 4 -2.185 -2.642 -8.543 1.00 21.01 O ATOM 57 CG2 THR A 4 -2.378 -0.237 -8.671 1.00 23.04 C ATOM 0 H THR A 4 -3.981 -3.173 -6.278 1.00 51.35 H new ATOM 0 HA THR A 4 -1.672 -1.355 -6.262 1.00 10.43 H new ATOM 0 HB THR A 4 -3.975 -1.602 -8.226 1.00 31.22 H new ATOM 0 HG1 THR A 4 -2.289 -2.665 -9.517 1.00 21.01 H new ATOM 0 HG21 THR A 4 -2.522 -0.295 -9.750 1.00 23.04 H new ATOM 0 HG22 THR A 4 -2.921 0.623 -8.278 1.00 23.04 H new ATOM 0 HG23 THR A 4 -1.316 -0.127 -8.452 1.00 23.04 H new ATOM 65 N PHE A 5 -2.812 0.606 -5.242 1.00 72.54 N ATOM 66 CA PHE A 5 -3.373 1.798 -4.594 1.00 51.31 C ATOM 67 C PHE A 5 -2.483 2.990 -4.943 1.00 74.14 C ATOM 68 O PHE A 5 -1.259 2.889 -4.891 1.00 74.12 O ATOM 69 CB PHE A 5 -3.449 1.591 -3.044 1.00 4.41 C ATOM 70 CG PHE A 5 -2.165 1.032 -2.387 1.00 74.20 C ATOM 71 CD1 PHE A 5 -1.830 -0.311 -2.544 1.00 53.14 C ATOM 72 CD2 PHE A 5 -1.315 1.828 -1.610 1.00 14.54 C ATOM 73 CE1 PHE A 5 -0.721 -0.852 -1.959 1.00 14.22 C ATOM 74 CE2 PHE A 5 -0.191 1.280 -1.011 1.00 11.23 C ATOM 75 CZ PHE A 5 0.106 -0.066 -1.189 1.00 43.35 C ATOM 0 H PHE A 5 -1.793 0.580 -5.211 1.00 72.54 H new ATOM 0 HA PHE A 5 -4.388 1.980 -4.949 1.00 51.31 H new ATOM 0 HB2 PHE A 5 -3.689 2.547 -2.578 1.00 4.41 H new ATOM 0 HB3 PHE A 5 -4.274 0.913 -2.825 1.00 4.41 H new ATOM 0 HD1 PHE A 5 -2.466 -0.943 -3.146 1.00 53.14 H new ATOM 0 HD2 PHE A 5 -1.536 2.877 -1.476 1.00 14.54 H new ATOM 0 HE1 PHE A 5 -0.492 -1.898 -2.101 1.00 14.22 H new ATOM 0 HE2 PHE A 5 0.454 1.900 -0.406 1.00 11.23 H new ATOM 0 HZ PHE A 5 0.982 -0.494 -0.725 1.00 43.35 H new ATOM 85 N ARG A 6 -3.102 4.124 -5.271 1.00 14.43 N ATOM 86 CA ARG A 6 -2.391 5.348 -5.659 1.00 74.43 C ATOM 87 C ARG A 6 -2.473 6.349 -4.505 1.00 21.52 C ATOM 88 O ARG A 6 -3.539 6.497 -3.893 1.00 33.23 O ATOM 89 CB ARG A 6 -3.013 5.929 -6.964 1.00 14.51 C ATOM 90 CG ARG A 6 -2.243 7.124 -7.576 1.00 51.44 C ATOM 91 CD ARG A 6 -2.865 7.627 -8.896 1.00 43.51 C ATOM 92 NE ARG A 6 -2.045 8.676 -9.529 1.00 72.13 N ATOM 93 CZ ARG A 6 -2.183 9.124 -10.792 1.00 63.00 C ATOM 94 NH1 ARG A 6 -3.118 8.635 -11.600 1.00 20.44 N ATOM 95 NH2 ARG A 6 -1.359 10.048 -11.253 1.00 61.33 N ATOM 0 H ARG A 6 -4.117 4.223 -5.276 1.00 14.43 H new ATOM 0 HA ARG A 6 -1.342 5.132 -5.862 1.00 74.43 H new ATOM 0 HB2 ARG A 6 -3.071 5.134 -7.707 1.00 14.51 H new ATOM 0 HB3 ARG A 6 -4.035 6.243 -6.753 1.00 14.51 H new ATOM 0 HG2 ARG A 6 -2.220 7.942 -6.856 1.00 51.44 H new ATOM 0 HG3 ARG A 6 -1.209 6.829 -7.756 1.00 51.44 H new ATOM 0 HD2 ARG A 6 -2.978 6.790 -9.585 1.00 43.51 H new ATOM 0 HD3 ARG A 6 -3.864 8.017 -8.701 1.00 43.51 H new ATOM 0 HE ARG A 6 -1.310 9.099 -8.962 1.00 72.13 H new ATOM 0 HH11 ARG A 6 -3.749 7.906 -11.267 1.00 20.44 H new ATOM 0 HH12 ARG A 6 -3.205 8.989 -12.553 1.00 20.44 H new ATOM 0 HH21 ARG A 6 -0.622 10.419 -10.653 1.00 61.33 H new ATOM 0 HH22 ARG A 6 -1.460 10.390 -12.209 1.00 61.33 H new ATOM 109 N SER A 7 -1.343 6.990 -4.174 1.00 23.21 N ATOM 110 CA SER A 7 -1.295 8.071 -3.182 1.00 32.14 C ATOM 111 C SER A 7 -1.204 9.401 -3.934 1.00 53.23 C ATOM 112 O SER A 7 -0.216 9.649 -4.629 1.00 45.21 O ATOM 113 CB SER A 7 -0.088 7.885 -2.225 1.00 23.31 C ATOM 114 OG SER A 7 -0.113 8.811 -1.150 1.00 51.42 O ATOM 0 H SER A 7 -0.436 6.773 -4.588 1.00 23.21 H new ATOM 0 HA SER A 7 -2.195 8.057 -2.567 1.00 32.14 H new ATOM 0 HB2 SER A 7 -0.093 6.870 -1.829 1.00 23.31 H new ATOM 0 HB3 SER A 7 0.840 8.004 -2.785 1.00 23.31 H new ATOM 0 HG SER A 7 0.163 8.361 -0.324 1.00 51.42 H new ATOM 120 N GLU A 8 -2.260 10.236 -3.814 1.00 44.53 N ATOM 121 CA GLU A 8 -2.281 11.613 -4.367 1.00 23.44 C ATOM 122 C GLU A 8 -1.119 12.440 -3.779 1.00 61.02 C ATOM 123 O GLU A 8 -0.541 13.293 -4.457 1.00 0.11 O ATOM 124 CB GLU A 8 -3.630 12.307 -4.027 1.00 10.42 C ATOM 125 CG GLU A 8 -3.830 13.703 -4.678 1.00 40.24 C ATOM 126 CD GLU A 8 -4.978 14.517 -4.049 1.00 1.40 C ATOM 127 OE1 GLU A 8 -6.138 14.068 -4.104 1.00 1.23 O ATOM 128 OE2 GLU A 8 -4.726 15.604 -3.485 1.00 73.40 O ATOM 0 H GLU A 8 -3.121 9.977 -3.332 1.00 44.53 H new ATOM 0 HA GLU A 8 -2.169 11.552 -5.450 1.00 23.44 H new ATOM 0 HB2 GLU A 8 -4.446 11.656 -4.341 1.00 10.42 H new ATOM 0 HB3 GLU A 8 -3.705 12.413 -2.945 1.00 10.42 H new ATOM 0 HG2 GLU A 8 -2.904 14.271 -4.593 1.00 40.24 H new ATOM 0 HG3 GLU A 8 -4.028 13.574 -5.742 1.00 40.24 H new ATOM 135 N CYS A 9 -0.778 12.115 -2.516 1.00 15.41 N ATOM 136 CA CYS A 9 0.248 12.792 -1.706 1.00 63.54 C ATOM 137 C CYS A 9 1.649 12.811 -2.370 1.00 1.54 C ATOM 138 O CYS A 9 2.468 13.687 -2.079 1.00 75.13 O ATOM 139 CB CYS A 9 0.352 12.065 -0.357 1.00 31.35 C ATOM 140 SG CYS A 9 -1.228 11.794 0.512 1.00 71.21 S ATOM 0 H CYS A 9 -1.226 11.347 -2.017 1.00 15.41 H new ATOM 0 HA CYS A 9 -0.061 13.831 -1.593 1.00 63.54 H new ATOM 0 HB2 CYS A 9 0.827 11.098 -0.521 1.00 31.35 H new ATOM 0 HB3 CYS A 9 1.012 12.638 0.295 1.00 31.35 H new ATOM 145 N THR A 10 1.911 11.830 -3.244 1.00 51.35 N ATOM 146 CA THR A 10 3.208 11.650 -3.917 1.00 42.12 C ATOM 147 C THR A 10 2.986 11.548 -5.433 1.00 20.53 C ATOM 148 O THR A 10 3.944 11.611 -6.208 1.00 35.30 O ATOM 149 CB THR A 10 3.918 10.355 -3.390 1.00 2.24 C ATOM 150 OG1 THR A 10 5.272 10.294 -3.858 1.00 61.55 O ATOM 151 CG2 THR A 10 3.177 9.070 -3.813 1.00 40.43 C ATOM 0 H THR A 10 1.219 11.128 -3.508 1.00 51.35 H new ATOM 0 HA THR A 10 3.846 12.507 -3.701 1.00 42.12 H new ATOM 0 HB THR A 10 3.905 10.413 -2.302 1.00 2.24 H new ATOM 0 HG1 THR A 10 5.726 9.529 -3.447 1.00 61.55 H new ATOM 0 HG21 THR A 10 3.707 8.200 -3.425 1.00 40.43 H new ATOM 0 HG22 THR A 10 2.163 9.086 -3.413 1.00 40.43 H new ATOM 0 HG23 THR A 10 3.137 9.014 -4.901 1.00 40.43 H new ATOM 159 N ASN A 11 1.692 11.353 -5.817 1.00 64.41 N ATOM 160 CA ASN A 11 1.204 11.196 -7.207 1.00 12.54 C ATOM 161 C ASN A 11 1.414 9.752 -7.753 1.00 43.30 C ATOM 162 O ASN A 11 0.629 9.299 -8.595 1.00 24.23 O ATOM 163 CB ASN A 11 1.805 12.276 -8.148 1.00 54.41 C ATOM 164 CG ASN A 11 1.254 12.260 -9.578 1.00 3.43 C ATOM 165 OD1 ASN A 11 0.074 11.993 -9.803 1.00 40.53 O ATOM 166 ND2 ASN A 11 2.099 12.546 -10.558 1.00 51.13 N ATOM 0 H ASN A 11 0.935 11.300 -5.135 1.00 64.41 H new ATOM 0 HA ASN A 11 0.126 11.355 -7.184 1.00 12.54 H new ATOM 0 HB2 ASN A 11 1.622 13.259 -7.714 1.00 54.41 H new ATOM 0 HB3 ASN A 11 2.886 12.142 -8.188 1.00 54.41 H new ATOM 0 HD21 ASN A 11 1.776 12.548 -11.526 1.00 51.13 H new ATOM 0 HD22 ASN A 11 3.072 12.764 -10.345 1.00 51.13 H new ATOM 173 N LYS A 12 2.452 9.025 -7.266 1.00 5.04 N ATOM 174 CA LYS A 12 2.745 7.639 -7.722 1.00 5.04 C ATOM 175 C LYS A 12 1.715 6.621 -7.202 1.00 71.12 C ATOM 176 O LYS A 12 1.137 6.778 -6.115 1.00 71.03 O ATOM 177 CB LYS A 12 4.186 7.157 -7.324 1.00 14.01 C ATOM 178 CG LYS A 12 5.321 7.612 -8.279 1.00 3.20 C ATOM 179 CD LYS A 12 5.698 9.102 -8.145 1.00 51.13 C ATOM 180 CE LYS A 12 6.334 9.427 -6.788 1.00 73.15 C ATOM 181 NZ LYS A 12 6.645 10.870 -6.655 1.00 52.04 N ATOM 0 H LYS A 12 3.099 9.374 -6.559 1.00 5.04 H new ATOM 0 HA LYS A 12 2.683 7.684 -8.809 1.00 5.04 H new ATOM 0 HB2 LYS A 12 4.409 7.520 -6.321 1.00 14.01 H new ATOM 0 HB3 LYS A 12 4.187 6.068 -7.276 1.00 14.01 H new ATOM 0 HG2 LYS A 12 6.207 7.006 -8.088 1.00 3.20 H new ATOM 0 HG3 LYS A 12 5.016 7.416 -9.307 1.00 3.20 H new ATOM 0 HD2 LYS A 12 6.392 9.371 -8.942 1.00 51.13 H new ATOM 0 HD3 LYS A 12 4.805 9.713 -8.280 1.00 51.13 H new ATOM 0 HE2 LYS A 12 5.657 9.126 -5.988 1.00 73.15 H new ATOM 0 HE3 LYS A 12 7.248 8.846 -6.667 1.00 73.15 H new ATOM 0 HZ1 LYS A 12 7.305 11.011 -5.864 1.00 52.04 H new ATOM 0 HZ2 LYS A 12 7.080 11.214 -7.535 1.00 52.04 H new ATOM 0 HZ3 LYS A 12 5.768 11.399 -6.473 1.00 52.04 H new ATOM 195 N GLU A 13 1.517 5.581 -8.025 1.00 3.40 N ATOM 196 CA GLU A 13 0.735 4.387 -7.684 1.00 35.43 C ATOM 197 C GLU A 13 1.680 3.294 -7.147 1.00 70.43 C ATOM 198 O GLU A 13 2.879 3.296 -7.454 1.00 33.35 O ATOM 199 CB GLU A 13 -0.053 3.880 -8.918 1.00 52.21 C ATOM 200 CG GLU A 13 0.814 3.493 -10.137 1.00 32.14 C ATOM 201 CD GLU A 13 -0.017 3.019 -11.342 1.00 51.33 C ATOM 202 OE1 GLU A 13 -0.722 3.855 -11.952 1.00 2.32 O ATOM 203 OE2 GLU A 13 0.002 1.814 -11.669 1.00 12.33 O ATOM 0 H GLU A 13 1.906 5.547 -8.967 1.00 3.40 H new ATOM 0 HA GLU A 13 0.010 4.640 -6.910 1.00 35.43 H new ATOM 0 HB2 GLU A 13 -0.643 3.013 -8.621 1.00 52.21 H new ATOM 0 HB3 GLU A 13 -0.756 4.655 -9.224 1.00 52.21 H new ATOM 0 HG2 GLU A 13 1.417 4.351 -10.434 1.00 32.14 H new ATOM 0 HG3 GLU A 13 1.506 2.702 -9.847 1.00 32.14 H new ATOM 210 N PHE A 14 1.138 2.394 -6.318 1.00 44.12 N ATOM 211 CA PHE A 14 1.892 1.300 -5.665 1.00 22.01 C ATOM 212 C PHE A 14 1.149 -0.011 -5.895 1.00 73.35 C ATOM 213 O PHE A 14 -0.060 -0.004 -6.071 1.00 60.10 O ATOM 214 CB PHE A 14 2.035 1.570 -4.142 1.00 43.41 C ATOM 215 CG PHE A 14 2.570 2.959 -3.836 1.00 5.42 C ATOM 216 CD1 PHE A 14 3.915 3.260 -4.025 1.00 73.23 C ATOM 217 CD2 PHE A 14 1.715 3.970 -3.400 1.00 14.23 C ATOM 218 CE1 PHE A 14 4.390 4.525 -3.781 1.00 41.11 C ATOM 219 CE2 PHE A 14 2.194 5.231 -3.163 1.00 14.22 C ATOM 220 CZ PHE A 14 3.526 5.507 -3.353 1.00 2.34 C ATOM 0 H PHE A 14 0.148 2.399 -6.074 1.00 44.12 H new ATOM 0 HA PHE A 14 2.892 1.242 -6.094 1.00 22.01 H new ATOM 0 HB2 PHE A 14 1.064 1.447 -3.663 1.00 43.41 H new ATOM 0 HB3 PHE A 14 2.702 0.825 -3.707 1.00 43.41 H new ATOM 0 HD1 PHE A 14 4.592 2.491 -4.367 1.00 73.23 H new ATOM 0 HD2 PHE A 14 0.667 3.757 -3.248 1.00 14.23 H new ATOM 0 HE1 PHE A 14 5.437 4.748 -3.924 1.00 41.11 H new ATOM 0 HE2 PHE A 14 1.524 6.009 -2.827 1.00 14.22 H new ATOM 0 HZ PHE A 14 3.899 6.503 -3.165 1.00 2.34 H new ATOM 230 N THR A 15 1.888 -1.116 -5.904 1.00 53.43 N ATOM 231 CA THR A 15 1.338 -2.462 -6.057 1.00 3.42 C ATOM 232 C THR A 15 2.108 -3.389 -5.107 1.00 3.14 C ATOM 233 O THR A 15 3.344 -3.414 -5.143 1.00 63.44 O ATOM 234 CB THR A 15 1.465 -2.944 -7.538 1.00 65.21 C ATOM 235 OG1 THR A 15 0.844 -1.982 -8.414 1.00 24.01 O ATOM 236 CG2 THR A 15 0.815 -4.316 -7.756 1.00 21.03 C ATOM 0 H THR A 15 2.903 -1.103 -5.804 1.00 53.43 H new ATOM 0 HA THR A 15 0.277 -2.471 -5.809 1.00 3.42 H new ATOM 0 HB THR A 15 2.528 -3.036 -7.763 1.00 65.21 H new ATOM 0 HG1 THR A 15 -0.116 -2.167 -8.475 1.00 24.01 H new ATOM 0 HG21 THR A 15 0.928 -4.610 -8.799 1.00 21.03 H new ATOM 0 HG22 THR A 15 1.299 -5.054 -7.116 1.00 21.03 H new ATOM 0 HG23 THR A 15 -0.245 -4.260 -7.507 1.00 21.03 H new ATOM 244 N VAL A 16 1.390 -4.116 -4.230 1.00 23.30 N ATOM 245 CA VAL A 16 2.011 -5.018 -3.244 1.00 23.35 C ATOM 246 C VAL A 16 1.348 -6.413 -3.295 1.00 1.51 C ATOM 247 O VAL A 16 0.129 -6.566 -3.131 1.00 4.25 O ATOM 248 CB VAL A 16 1.983 -4.388 -1.795 1.00 53.34 C ATOM 249 CG1 VAL A 16 0.546 -4.188 -1.242 1.00 10.44 C ATOM 250 CG2 VAL A 16 2.862 -5.195 -0.811 1.00 41.13 C ATOM 0 H VAL A 16 0.371 -4.095 -4.185 1.00 23.30 H new ATOM 0 HA VAL A 16 3.061 -5.149 -3.504 1.00 23.35 H new ATOM 0 HB VAL A 16 2.411 -3.390 -1.890 1.00 53.34 H new ATOM 0 HG11 VAL A 16 0.597 -3.752 -0.244 1.00 10.44 H new ATOM 0 HG12 VAL A 16 -0.008 -3.520 -1.902 1.00 10.44 H new ATOM 0 HG13 VAL A 16 0.038 -5.151 -1.191 1.00 10.44 H new ATOM 0 HG21 VAL A 16 2.820 -4.734 0.176 1.00 41.13 H new ATOM 0 HG22 VAL A 16 2.493 -6.219 -0.750 1.00 41.13 H new ATOM 0 HG23 VAL A 16 3.893 -5.201 -1.165 1.00 41.13 H new ATOM 260 N CYS A 17 2.174 -7.426 -3.576 1.00 30.24 N ATOM 261 CA CYS A 17 1.756 -8.822 -3.693 1.00 14.03 C ATOM 262 C CYS A 17 1.999 -9.522 -2.353 1.00 14.41 C ATOM 263 O CYS A 17 3.147 -9.810 -1.997 1.00 2.23 O ATOM 264 CB CYS A 17 2.546 -9.508 -4.828 1.00 4.21 C ATOM 265 SG CYS A 17 2.473 -8.619 -6.422 1.00 13.03 S ATOM 0 H CYS A 17 3.173 -7.293 -3.731 1.00 30.24 H new ATOM 0 HA CYS A 17 0.695 -8.881 -3.937 1.00 14.03 H new ATOM 0 HB2 CYS A 17 3.588 -9.605 -4.525 1.00 4.21 H new ATOM 0 HB3 CYS A 17 2.159 -10.517 -4.968 1.00 4.21 H new ATOM 270 N ARG A 18 0.916 -9.735 -1.588 1.00 61.34 N ATOM 271 CA ARG A 18 0.970 -10.396 -0.264 1.00 3.23 C ATOM 272 C ARG A 18 -0.130 -11.477 -0.178 1.00 54.14 C ATOM 273 O ARG A 18 -1.296 -11.168 -0.438 1.00 20.55 O ATOM 274 CB ARG A 18 0.789 -9.357 0.882 1.00 60.11 C ATOM 275 CG ARG A 18 1.934 -8.330 1.059 1.00 1.33 C ATOM 276 CD ARG A 18 3.263 -8.995 1.455 1.00 10.04 C ATOM 277 NE ARG A 18 4.226 -8.033 2.033 1.00 31.33 N ATOM 278 CZ ARG A 18 5.065 -8.311 3.056 1.00 10.33 C ATOM 279 NH1 ARG A 18 5.064 -9.509 3.628 1.00 62.42 N ATOM 280 NH2 ARG A 18 5.893 -7.382 3.516 1.00 43.22 N ATOM 0 H ARG A 18 -0.025 -9.455 -1.866 1.00 61.34 H new ATOM 0 HA ARG A 18 1.948 -10.864 -0.148 1.00 3.23 H new ATOM 0 HB2 ARG A 18 -0.138 -8.811 0.706 1.00 60.11 H new ATOM 0 HB3 ARG A 18 0.666 -9.899 1.820 1.00 60.11 H new ATOM 0 HG2 ARG A 18 2.070 -7.778 0.129 1.00 1.33 H new ATOM 0 HG3 ARG A 18 1.653 -7.604 1.822 1.00 1.33 H new ATOM 0 HD2 ARG A 18 3.068 -9.788 2.177 1.00 10.04 H new ATOM 0 HD3 ARG A 18 3.706 -9.465 0.577 1.00 10.04 H new ATOM 0 HE ARG A 18 4.260 -7.096 1.632 1.00 31.33 H new ATOM 0 HH11 ARG A 18 4.425 -10.232 3.296 1.00 62.42 H new ATOM 0 HH12 ARG A 18 5.702 -9.707 4.399 1.00 62.42 H new ATOM 0 HH21 ARG A 18 5.899 -6.452 3.098 1.00 43.22 H new ATOM 0 HH22 ARG A 18 6.524 -7.598 4.288 1.00 43.22 H new ATOM 294 N PRO A 19 0.213 -12.756 0.208 1.00 5.14 N ATOM 295 CA PRO A 19 -0.779 -13.864 0.318 1.00 71.10 C ATOM 296 C PRO A 19 -1.774 -13.650 1.481 1.00 2.53 C ATOM 297 O PRO A 19 -2.840 -14.274 1.521 1.00 42.32 O ATOM 298 CB PRO A 19 0.111 -15.115 0.547 1.00 35.32 C ATOM 299 CG PRO A 19 1.348 -14.578 1.202 1.00 21.03 C ATOM 300 CD PRO A 19 1.583 -13.218 0.569 1.00 22.33 C ATOM 0 HA PRO A 19 -1.414 -13.945 -0.564 1.00 71.10 H new ATOM 0 HB2 PRO A 19 -0.389 -15.847 1.181 1.00 35.32 H new ATOM 0 HB3 PRO A 19 0.344 -15.614 -0.393 1.00 35.32 H new ATOM 0 HG2 PRO A 19 1.215 -14.491 2.280 1.00 21.03 H new ATOM 0 HG3 PRO A 19 2.198 -15.240 1.038 1.00 21.03 H new ATOM 0 HD2 PRO A 19 2.067 -12.531 1.263 1.00 22.33 H new ATOM 0 HD3 PRO A 19 2.226 -13.290 -0.308 1.00 22.33 H new ATOM 308 N ASN A 20 -1.393 -12.780 2.432 1.00 44.02 N ATOM 309 CA ASN A 20 -2.262 -12.344 3.532 1.00 64.42 C ATOM 310 C ASN A 20 -2.803 -10.934 3.238 1.00 22.54 C ATOM 311 O ASN A 20 -2.010 -10.033 2.924 1.00 11.25 O ATOM 312 CB ASN A 20 -1.496 -12.319 4.881 1.00 32.43 C ATOM 313 CG ASN A 20 -1.065 -13.695 5.386 1.00 64.34 C ATOM 314 OD1 ASN A 20 -1.721 -14.702 5.129 1.00 74.44 O ATOM 315 ND2 ASN A 20 0.040 -13.744 6.110 1.00 72.11 N ATOM 0 H ASN A 20 -0.465 -12.358 2.457 1.00 44.02 H new ATOM 0 HA ASN A 20 -3.084 -13.056 3.611 1.00 64.42 H new ATOM 0 HB2 ASN A 20 -0.611 -11.692 4.771 1.00 32.43 H new ATOM 0 HB3 ASN A 20 -2.128 -11.850 5.635 1.00 32.43 H new ATOM 0 HD21 ASN A 20 0.372 -14.637 6.474 1.00 72.11 H new ATOM 0 HD22 ASN A 20 0.561 -12.889 6.305 1.00 72.11 H new ATOM 322 N PRO A 21 -4.151 -10.714 3.331 1.00 20.24 N ATOM 323 CA PRO A 21 -4.739 -9.358 3.381 1.00 60.12 C ATOM 324 C PRO A 21 -4.253 -8.602 4.642 1.00 4.52 C ATOM 325 O PRO A 21 -4.233 -7.378 4.652 1.00 65.23 O ATOM 326 CB PRO A 21 -6.273 -9.614 3.397 1.00 44.40 C ATOM 327 CG PRO A 21 -6.422 -11.034 3.861 1.00 45.45 C ATOM 328 CD PRO A 21 -5.194 -11.768 3.351 1.00 41.10 C ATOM 0 HA PRO A 21 -4.447 -8.728 2.541 1.00 60.12 H new ATOM 0 HB2 PRO A 21 -6.782 -8.923 4.069 1.00 44.40 H new ATOM 0 HB3 PRO A 21 -6.707 -9.474 2.407 1.00 44.40 H new ATOM 0 HG2 PRO A 21 -6.485 -11.085 4.948 1.00 45.45 H new ATOM 0 HG3 PRO A 21 -7.335 -11.480 3.468 1.00 45.45 H new ATOM 0 HD2 PRO A 21 -4.918 -12.594 4.006 1.00 41.10 H new ATOM 0 HD3 PRO A 21 -5.360 -12.189 2.359 1.00 41.10 H new ATOM 336 N GLU A 22 -3.865 -9.381 5.688 1.00 72.04 N ATOM 337 CA GLU A 22 -3.178 -8.884 6.902 1.00 2.13 C ATOM 338 C GLU A 22 -1.906 -8.097 6.529 1.00 42.30 C ATOM 339 O GLU A 22 -1.686 -6.989 7.014 1.00 63.34 O ATOM 340 CB GLU A 22 -2.783 -10.086 7.804 1.00 10.21 C ATOM 341 CG GLU A 22 -2.065 -9.725 9.124 1.00 2.33 C ATOM 342 CD GLU A 22 -1.439 -10.955 9.812 1.00 51.40 C ATOM 343 OE1 GLU A 22 -2.182 -11.763 10.401 1.00 43.00 O ATOM 344 OE2 GLU A 22 -0.206 -11.146 9.721 1.00 65.11 O ATOM 0 H GLU A 22 -4.026 -10.388 5.707 1.00 72.04 H new ATOM 0 HA GLU A 22 -3.860 -8.221 7.435 1.00 2.13 H new ATOM 0 HB2 GLU A 22 -3.685 -10.648 8.045 1.00 10.21 H new ATOM 0 HB3 GLU A 22 -2.137 -10.750 7.230 1.00 10.21 H new ATOM 0 HG2 GLU A 22 -1.286 -8.991 8.921 1.00 2.33 H new ATOM 0 HG3 GLU A 22 -2.776 -9.255 9.804 1.00 2.33 H new ATOM 351 N GLU A 23 -1.075 -8.708 5.665 1.00 13.33 N ATOM 352 CA GLU A 23 0.174 -8.100 5.201 1.00 45.20 C ATOM 353 C GLU A 23 -0.086 -6.971 4.203 1.00 62.32 C ATOM 354 O GLU A 23 0.618 -5.971 4.244 1.00 30.44 O ATOM 355 CB GLU A 23 1.123 -9.167 4.595 1.00 52.34 C ATOM 356 CG GLU A 23 1.865 -10.025 5.632 1.00 60.44 C ATOM 357 CD GLU A 23 2.717 -9.178 6.612 1.00 63.51 C ATOM 358 OE1 GLU A 23 3.585 -8.401 6.155 1.00 54.10 O ATOM 359 OE2 GLU A 23 2.536 -9.300 7.842 1.00 32.52 O ATOM 0 H GLU A 23 -1.254 -9.633 5.274 1.00 13.33 H new ATOM 0 HA GLU A 23 0.666 -7.664 6.070 1.00 45.20 H new ATOM 0 HB2 GLU A 23 0.543 -9.824 3.947 1.00 52.34 H new ATOM 0 HB3 GLU A 23 1.858 -8.665 3.965 1.00 52.34 H new ATOM 0 HG2 GLU A 23 1.140 -10.609 6.199 1.00 60.44 H new ATOM 0 HG3 GLU A 23 2.511 -10.734 5.115 1.00 60.44 H new ATOM 366 N VAL A 24 -1.098 -7.133 3.316 1.00 31.14 N ATOM 367 CA VAL A 24 -1.458 -6.091 2.331 1.00 11.24 C ATOM 368 C VAL A 24 -1.790 -4.771 3.036 1.00 4.35 C ATOM 369 O VAL A 24 -1.190 -3.750 2.718 1.00 55.32 O ATOM 370 CB VAL A 24 -2.665 -6.512 1.411 1.00 23.42 C ATOM 371 CG1 VAL A 24 -3.240 -5.290 0.650 1.00 3.24 C ATOM 372 CG2 VAL A 24 -2.258 -7.623 0.415 1.00 72.24 C ATOM 0 H VAL A 24 -1.675 -7.972 3.265 1.00 31.14 H new ATOM 0 HA VAL A 24 -0.585 -5.960 1.691 1.00 11.24 H new ATOM 0 HB VAL A 24 -3.443 -6.911 2.062 1.00 23.42 H new ATOM 0 HG11 VAL A 24 -4.072 -5.610 0.023 1.00 3.24 H new ATOM 0 HG12 VAL A 24 -3.591 -4.547 1.367 1.00 3.24 H new ATOM 0 HG13 VAL A 24 -2.462 -4.852 0.025 1.00 3.24 H new ATOM 0 HG21 VAL A 24 -3.115 -7.889 -0.204 1.00 72.24 H new ATOM 0 HG22 VAL A 24 -1.449 -7.263 -0.221 1.00 72.24 H new ATOM 0 HG23 VAL A 24 -1.923 -8.501 0.967 1.00 72.24 H new ATOM 382 N GLU A 25 -2.735 -4.817 3.998 1.00 43.05 N ATOM 383 CA GLU A 25 -3.199 -3.622 4.733 1.00 32.14 C ATOM 384 C GLU A 25 -2.060 -3.036 5.588 1.00 20.51 C ATOM 385 O GLU A 25 -2.008 -1.833 5.802 1.00 14.40 O ATOM 386 CB GLU A 25 -4.455 -3.961 5.598 1.00 34.23 C ATOM 387 CG GLU A 25 -4.239 -5.023 6.724 1.00 12.32 C ATOM 388 CD GLU A 25 -4.189 -4.438 8.145 1.00 5.03 C ATOM 389 OE1 GLU A 25 -3.174 -3.815 8.513 1.00 1.02 O ATOM 390 OE2 GLU A 25 -5.182 -4.566 8.896 1.00 41.23 O ATOM 0 H GLU A 25 -3.196 -5.680 4.286 1.00 43.05 H new ATOM 0 HA GLU A 25 -3.494 -2.860 4.011 1.00 32.14 H new ATOM 0 HB2 GLU A 25 -4.816 -3.041 6.057 1.00 34.23 H new ATOM 0 HB3 GLU A 25 -5.244 -4.317 4.935 1.00 34.23 H new ATOM 0 HG2 GLU A 25 -5.043 -5.757 6.674 1.00 12.32 H new ATOM 0 HG3 GLU A 25 -3.308 -5.556 6.530 1.00 12.32 H new ATOM 397 N LYS A 26 -1.154 -3.916 6.055 1.00 72.25 N ATOM 398 CA LYS A 26 0.028 -3.547 6.860 1.00 72.13 C ATOM 399 C LYS A 26 1.046 -2.732 6.034 1.00 2.42 C ATOM 400 O LYS A 26 1.603 -1.736 6.530 1.00 1.03 O ATOM 401 CB LYS A 26 0.660 -4.838 7.440 1.00 71.25 C ATOM 402 CG LYS A 26 2.054 -4.679 8.079 1.00 70.14 C ATOM 403 CD LYS A 26 2.546 -5.975 8.763 1.00 73.23 C ATOM 404 CE LYS A 26 4.065 -5.980 9.003 1.00 0.23 C ATOM 405 NZ LYS A 26 4.811 -5.968 7.715 1.00 54.55 N ATOM 0 H LYS A 26 -1.223 -4.919 5.881 1.00 72.25 H new ATOM 0 HA LYS A 26 -0.283 -2.901 7.682 1.00 72.13 H new ATOM 0 HB2 LYS A 26 -0.018 -5.245 8.190 1.00 71.25 H new ATOM 0 HB3 LYS A 26 0.730 -5.575 6.640 1.00 71.25 H new ATOM 0 HG2 LYS A 26 2.770 -4.383 7.312 1.00 70.14 H new ATOM 0 HG3 LYS A 26 2.023 -3.874 8.813 1.00 70.14 H new ATOM 0 HD2 LYS A 26 2.031 -6.096 9.716 1.00 73.23 H new ATOM 0 HD3 LYS A 26 2.277 -6.832 8.145 1.00 73.23 H new ATOM 0 HE2 LYS A 26 4.345 -5.110 9.597 1.00 0.23 H new ATOM 0 HE3 LYS A 26 4.342 -6.863 9.579 1.00 0.23 H new ATOM 0 HZ1 LYS A 26 5.833 -6.006 7.905 1.00 54.55 H new ATOM 0 HZ2 LYS A 26 4.534 -6.793 7.146 1.00 54.55 H new ATOM 0 HZ3 LYS A 26 4.588 -5.097 7.193 1.00 54.55 H new ATOM 419 N GLU A 27 1.262 -3.136 4.773 1.00 21.31 N ATOM 420 CA GLU A 27 2.169 -2.434 3.857 1.00 74.01 C ATOM 421 C GLU A 27 1.482 -1.161 3.346 1.00 42.45 C ATOM 422 O GLU A 27 2.099 -0.108 3.265 1.00 62.30 O ATOM 423 CB GLU A 27 2.566 -3.338 2.656 1.00 55.10 C ATOM 424 CG GLU A 27 3.171 -4.711 3.027 1.00 42.43 C ATOM 425 CD GLU A 27 4.400 -4.630 3.947 1.00 4.32 C ATOM 426 OE1 GLU A 27 5.521 -4.420 3.434 1.00 43.11 O ATOM 427 OE2 GLU A 27 4.260 -4.791 5.178 1.00 42.50 O ATOM 0 H GLU A 27 0.814 -3.955 4.362 1.00 21.31 H new ATOM 0 HA GLU A 27 3.079 -2.176 4.398 1.00 74.01 H new ATOM 0 HB2 GLU A 27 1.681 -3.505 2.041 1.00 55.10 H new ATOM 0 HB3 GLU A 27 3.285 -2.798 2.040 1.00 55.10 H new ATOM 0 HG2 GLU A 27 2.405 -5.313 3.515 1.00 42.43 H new ATOM 0 HG3 GLU A 27 3.450 -5.232 2.111 1.00 42.43 H new ATOM 434 N ALA A 28 0.178 -1.286 3.052 1.00 72.33 N ATOM 435 CA ALA A 28 -0.634 -0.232 2.431 1.00 25.42 C ATOM 436 C ALA A 28 -0.819 0.960 3.371 1.00 62.11 C ATOM 437 O ALA A 28 -0.714 2.103 2.938 1.00 53.15 O ATOM 438 CB ALA A 28 -2.000 -0.790 1.990 1.00 55.21 C ATOM 0 H ALA A 28 -0.349 -2.138 3.243 1.00 72.33 H new ATOM 0 HA ALA A 28 -0.100 0.121 1.549 1.00 25.42 H new ATOM 0 HB1 ALA A 28 -2.587 0.006 1.532 1.00 55.21 H new ATOM 0 HB2 ALA A 28 -1.849 -1.592 1.267 1.00 55.21 H new ATOM 0 HB3 ALA A 28 -2.531 -1.180 2.858 1.00 55.21 H new ATOM 444 N ARG A 29 -1.057 0.672 4.671 1.00 3.23 N ATOM 445 CA ARG A 29 -1.324 1.705 5.695 1.00 71.25 C ATOM 446 C ARG A 29 -0.077 2.584 5.915 1.00 71.04 C ATOM 447 O ARG A 29 -0.185 3.801 6.043 1.00 14.33 O ATOM 448 CB ARG A 29 -1.798 1.061 7.042 1.00 21.23 C ATOM 449 CG ARG A 29 -0.721 0.232 7.795 1.00 22.11 C ATOM 450 CD ARG A 29 -1.273 -0.588 8.975 1.00 2.50 C ATOM 451 NE ARG A 29 -0.192 -1.275 9.716 1.00 33.14 N ATOM 452 CZ ARG A 29 -0.336 -2.378 10.478 1.00 32.44 C ATOM 453 NH1 ARG A 29 -1.512 -2.966 10.617 1.00 50.10 N ATOM 454 NH2 ARG A 29 0.712 -2.886 11.103 1.00 32.33 N ATOM 0 H ARG A 29 -1.069 -0.280 5.038 1.00 3.23 H new ATOM 0 HA ARG A 29 -2.132 2.339 5.330 1.00 71.25 H new ATOM 0 HB2 ARG A 29 -2.149 1.855 7.702 1.00 21.23 H new ATOM 0 HB3 ARG A 29 -2.652 0.416 6.837 1.00 21.23 H new ATOM 0 HG2 ARG A 29 -0.240 -0.445 7.089 1.00 22.11 H new ATOM 0 HG3 ARG A 29 0.050 0.908 8.165 1.00 22.11 H new ATOM 0 HD2 ARG A 29 -1.818 0.070 9.652 1.00 2.50 H new ATOM 0 HD3 ARG A 29 -1.986 -1.325 8.605 1.00 2.50 H new ATOM 0 HE ARG A 29 0.745 -0.879 9.644 1.00 33.14 H new ATOM 0 HH11 ARG A 29 -2.331 -2.586 10.143 1.00 50.10 H new ATOM 0 HH12 ARG A 29 -1.600 -3.800 11.198 1.00 50.10 H new ATOM 0 HH21 ARG A 29 1.626 -2.444 11.008 1.00 32.33 H new ATOM 0 HH22 ARG A 29 0.607 -3.720 11.680 1.00 32.33 H new ATOM 468 N ARG A 30 1.109 1.946 5.937 1.00 24.53 N ATOM 469 CA ARG A 30 2.387 2.636 6.154 1.00 40.00 C ATOM 470 C ARG A 30 2.827 3.381 4.905 1.00 3.03 C ATOM 471 O ARG A 30 3.148 4.552 5.002 1.00 25.11 O ATOM 472 CB ARG A 30 3.474 1.634 6.619 1.00 50.14 C ATOM 473 CG ARG A 30 3.211 0.985 8.002 1.00 70.23 C ATOM 474 CD ARG A 30 3.338 1.961 9.197 1.00 32.12 C ATOM 475 NE ARG A 30 2.267 2.981 9.247 1.00 74.11 N ATOM 476 CZ ARG A 30 2.395 4.228 9.745 1.00 42.12 C ATOM 477 NH1 ARG A 30 3.554 4.659 10.244 1.00 44.32 N ATOM 478 NH2 ARG A 30 1.353 5.037 9.735 1.00 71.02 N ATOM 0 H ARG A 30 1.204 0.939 5.805 1.00 24.53 H new ATOM 0 HA ARG A 30 2.245 3.374 6.943 1.00 40.00 H new ATOM 0 HB2 ARG A 30 3.563 0.844 5.873 1.00 50.14 H new ATOM 0 HB3 ARG A 30 4.434 2.150 6.652 1.00 50.14 H new ATOM 0 HG2 ARG A 30 2.210 0.555 8.004 1.00 70.23 H new ATOM 0 HG3 ARG A 30 3.912 0.162 8.144 1.00 70.23 H new ATOM 0 HD2 ARG A 30 3.327 1.389 10.125 1.00 32.12 H new ATOM 0 HD3 ARG A 30 4.304 2.463 9.144 1.00 32.12 H new ATOM 0 HE ARG A 30 1.355 2.719 8.873 1.00 74.11 H new ATOM 0 HH11 ARG A 30 4.366 4.042 10.254 1.00 44.32 H new ATOM 0 HH12 ARG A 30 3.629 5.606 10.616 1.00 44.32 H new ATOM 0 HH21 ARG A 30 0.463 4.717 9.353 1.00 71.02 H new ATOM 0 HH22 ARG A 30 1.438 5.982 10.109 1.00 71.02 H new ATOM 492 N THR A 31 2.816 2.689 3.743 1.00 63.34 N ATOM 493 CA THR A 31 3.263 3.268 2.453 1.00 22.41 C ATOM 494 C THR A 31 2.439 4.525 2.111 1.00 51.54 C ATOM 495 O THR A 31 3.014 5.575 1.843 1.00 13.34 O ATOM 496 CB THR A 31 3.190 2.214 1.288 1.00 21.45 C ATOM 497 OG1 THR A 31 4.093 1.127 1.567 1.00 11.44 O ATOM 498 CG2 THR A 31 3.542 2.797 -0.096 1.00 43.44 C ATOM 0 H THR A 31 2.500 1.722 3.672 1.00 63.34 H new ATOM 0 HA THR A 31 4.308 3.558 2.563 1.00 22.41 H new ATOM 0 HB THR A 31 2.154 1.877 1.245 1.00 21.45 H new ATOM 0 HG1 THR A 31 3.660 0.490 2.173 1.00 11.44 H new ATOM 0 HG21 THR A 31 3.470 2.013 -0.850 1.00 43.44 H new ATOM 0 HG22 THR A 31 2.846 3.600 -0.340 1.00 43.44 H new ATOM 0 HG23 THR A 31 4.558 3.191 -0.077 1.00 43.44 H new ATOM 506 N LYS A 32 1.094 4.406 2.191 1.00 50.24 N ATOM 507 CA LYS A 32 0.156 5.512 1.901 1.00 20.23 C ATOM 508 C LYS A 32 0.474 6.768 2.740 1.00 64.12 C ATOM 509 O LYS A 32 0.666 7.858 2.189 1.00 42.20 O ATOM 510 CB LYS A 32 -1.334 5.057 2.139 1.00 20.03 C ATOM 511 CG LYS A 32 -2.136 4.714 0.862 1.00 44.30 C ATOM 512 CD LYS A 32 -2.337 5.930 -0.086 1.00 73.42 C ATOM 513 CE LYS A 32 -3.288 7.033 0.460 1.00 24.23 C ATOM 514 NZ LYS A 32 -2.758 7.776 1.653 1.00 20.22 N ATOM 0 H LYS A 32 0.629 3.539 2.459 1.00 50.24 H new ATOM 0 HA LYS A 32 0.280 5.775 0.850 1.00 20.23 H new ATOM 0 HB2 LYS A 32 -1.329 4.183 2.790 1.00 20.03 H new ATOM 0 HB3 LYS A 32 -1.857 5.850 2.674 1.00 20.03 H new ATOM 0 HG2 LYS A 32 -1.620 3.921 0.320 1.00 44.30 H new ATOM 0 HG3 LYS A 32 -3.111 4.321 1.149 1.00 44.30 H new ATOM 0 HD2 LYS A 32 -1.364 6.378 -0.291 1.00 73.42 H new ATOM 0 HD3 LYS A 32 -2.729 5.570 -1.037 1.00 73.42 H new ATOM 0 HE2 LYS A 32 -3.490 7.748 -0.337 1.00 24.23 H new ATOM 0 HE3 LYS A 32 -4.240 6.575 0.727 1.00 24.23 H new ATOM 0 HZ1 LYS A 32 -3.034 8.777 1.590 1.00 20.22 H new ATOM 0 HZ2 LYS A 32 -3.151 7.362 2.522 1.00 20.22 H new ATOM 0 HZ3 LYS A 32 -1.721 7.704 1.674 1.00 20.22 H new ATOM 528 N GLU A 33 0.553 6.580 4.064 1.00 1.24 N ATOM 529 CA GLU A 33 0.732 7.680 5.022 1.00 1.43 C ATOM 530 C GLU A 33 2.163 8.237 5.000 1.00 52.52 C ATOM 531 O GLU A 33 2.369 9.418 5.278 1.00 0.40 O ATOM 532 CB GLU A 33 0.333 7.219 6.446 1.00 41.33 C ATOM 533 CG GLU A 33 -1.124 6.715 6.577 1.00 10.52 C ATOM 534 CD GLU A 33 -2.159 7.571 5.823 1.00 24.52 C ATOM 535 OE1 GLU A 33 -2.514 8.665 6.310 1.00 11.12 O ATOM 536 OE2 GLU A 33 -2.605 7.158 4.718 1.00 45.21 O ATOM 0 H GLU A 33 0.495 5.661 4.502 1.00 1.24 H new ATOM 0 HA GLU A 33 0.074 8.495 4.720 1.00 1.43 H new ATOM 0 HB2 GLU A 33 1.008 6.422 6.758 1.00 41.33 H new ATOM 0 HB3 GLU A 33 0.479 8.050 7.137 1.00 41.33 H new ATOM 0 HG2 GLU A 33 -1.177 5.691 6.207 1.00 10.52 H new ATOM 0 HG3 GLU A 33 -1.393 6.686 7.633 1.00 10.52 H new ATOM 543 N GLU A 34 3.136 7.384 4.645 1.00 65.34 N ATOM 544 CA GLU A 34 4.557 7.768 4.570 1.00 22.13 C ATOM 545 C GLU A 34 4.777 8.753 3.415 1.00 2.23 C ATOM 546 O GLU A 34 5.544 9.711 3.533 1.00 72.42 O ATOM 547 CB GLU A 34 5.438 6.512 4.411 1.00 12.44 C ATOM 548 CG GLU A 34 6.953 6.771 4.472 1.00 31.44 C ATOM 549 CD GLU A 34 7.770 5.476 4.556 1.00 61.23 C ATOM 550 OE1 GLU A 34 8.082 4.883 3.503 1.00 32.54 O ATOM 551 OE2 GLU A 34 8.069 5.025 5.684 1.00 63.31 O ATOM 0 H GLU A 34 2.962 6.409 4.402 1.00 65.34 H new ATOM 0 HA GLU A 34 4.844 8.266 5.496 1.00 22.13 H new ATOM 0 HB2 GLU A 34 5.174 5.800 5.193 1.00 12.44 H new ATOM 0 HB3 GLU A 34 5.203 6.040 3.457 1.00 12.44 H new ATOM 0 HG2 GLU A 34 7.258 7.332 3.588 1.00 31.44 H new ATOM 0 HG3 GLU A 34 7.177 7.394 5.338 1.00 31.44 H new ATOM 558 N GLU A 35 4.051 8.509 2.314 1.00 52.32 N ATOM 559 CA GLU A 35 4.024 9.395 1.143 1.00 31.31 C ATOM 560 C GLU A 35 3.233 10.686 1.447 1.00 1.34 C ATOM 561 O GLU A 35 3.425 11.702 0.785 1.00 54.02 O ATOM 562 CB GLU A 35 3.391 8.652 -0.050 1.00 30.43 C ATOM 563 CG GLU A 35 4.099 7.339 -0.440 1.00 15.03 C ATOM 564 CD GLU A 35 5.566 7.503 -0.897 1.00 42.44 C ATOM 565 OE1 GLU A 35 5.805 7.788 -2.087 1.00 41.41 O ATOM 566 OE2 GLU A 35 6.486 7.351 -0.068 1.00 11.51 O ATOM 0 H GLU A 35 3.461 7.683 2.211 1.00 52.32 H new ATOM 0 HA GLU A 35 5.047 9.677 0.894 1.00 31.31 H new ATOM 0 HB2 GLU A 35 2.350 8.431 0.188 1.00 30.43 H new ATOM 0 HB3 GLU A 35 3.386 9.317 -0.914 1.00 30.43 H new ATOM 0 HG2 GLU A 35 4.073 6.662 0.414 1.00 15.03 H new ATOM 0 HG3 GLU A 35 3.535 6.863 -1.242 1.00 15.03 H new ATOM 573 N CYS A 36 2.328 10.615 2.446 1.00 73.21 N ATOM 574 CA CYS A 36 1.503 11.764 2.890 1.00 74.54 C ATOM 575 C CYS A 36 2.167 12.526 4.064 1.00 43.42 C ATOM 576 O CYS A 36 1.562 13.429 4.651 1.00 11.41 O ATOM 577 CB CYS A 36 0.085 11.267 3.252 1.00 31.44 C ATOM 578 SG CYS A 36 -0.780 10.372 1.901 1.00 61.20 S ATOM 0 H CYS A 36 2.147 9.759 2.970 1.00 73.21 H new ATOM 0 HA CYS A 36 1.423 12.479 2.071 1.00 74.54 H new ATOM 0 HB2 CYS A 36 0.155 10.610 4.119 1.00 31.44 H new ATOM 0 HB3 CYS A 36 -0.521 12.123 3.549 1.00 31.44 H new