Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 4.04 47 13.3 0.55 0 6.2 0.14 4 86.8 5.60 2 4.23 46 12.2 0.68 3 6.7 0.34 1 85.7 10.50 3 4.29 50 13.6 0.69 1 6.3 0.21 1 84.4 5.52 4 4.31 49 13.2 0.77 0 6.2 0.13 1 97.3 6.10 5 4.61 56 14.6 0.75 0 7.0 0.19 1 79.3 5.47 6 4.75 53 14.2 0.54 0 6.9 0.16 2 107.9 7.25 7 4.79 50 14.6 0.55 1 7.3 0.30 1 91.8 5.34 8 4.93 50 13.7 0.66 1 7.1 0.20 3 106.3 7.36 9 4.98 55 14.7 0.55 0 6.8 0.20 0 93.3 4.99 10 5.05 49 13.9 0.56 0 7.5 0.17 5 115.6 7.80 11 5.10 56 15.6 0.54 1 7.6 0.25 1 117.8 7.53 12 5.15 60 15.6 0.55 1 6.9 0.21 8 136.6 7.91 13 5.21 55 15.2 0.77 1 8.1 0.36 2 99.0 5.49 14 5.34 60 15.9 0.65 0 7.7 0.18 2 111.2 6.97 15 5.39 46 13.8 0.77 0 8.0 0.18 4 112.6 8.69 16 5.43 56 15.8 0.70 0 7.7 0.20 7 121.8 6.56 17 5.47 55 15.5 0.69 2 9.2 0.29 2 95.5 7.39 18 5.53 49 14.6 0.69 5 8.7 0.33 0 96.8 4.52 19 5.66 61 16.6 0.67 1 8.3 0.21 3 125.4 6.85 20 5.66 56 15.0 0.75 1 8.1 0.21 0 111.1 4.70 Ave 5.00 53 14.6 0.65 1 7.4 0.22 2 103.8 6.63 +/- 0.48 5 1.1 0.08 1 0.8 0.06 2 14.9 1.46 Min 4.04 46 12.2 0.54 0 6.2 0.13 0 79.3 4.52 Max 5.66 61 16.6 0.77 5 9.2 0.36 8 136.6 10.50 Constraints violated in 1 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ILE 219 - HB ILE 219 3.52 2 0.03 0.19 + * Upper HN GLN 254 - HB3 GLN 254 3.42 2 0.02 0.13 * + Upper HN THR 230 - HB3 GLN 233 3.76 2 0.01 0.12 + * Upper HN ILE 224 - HB ILE 224 3.08 1 0.02 0.28 * Upper HB ILE 224 - HN GLU- 225 4.35 1 0.02 0.13 * Upper HN VAL 182 - HB VAL 182 3.11 1 0.01 0.19 * Upper HN VAL 151 - HB VAL 151 3.30 6 0.04 0.18 ++ + * + + Upper HB VAL 151 - HN ASP- 152 3.42 6 0.04 0.15 ++ + * + + Upper HB2 GLU- 190 - HN LYS+ 191 3.61 11 0.09 0.30 + *++ +++ ++ ++ Upper HN GLU- 190 - HB2 GLU- 190 3.42 2 0.03 0.13 * + Upper HB3 GLU- 190 - HN LYS+ 191 3.61 1 0.01 0.12 * Upper HN GLU- 190 - HB3 GLU- 190 3.42 15 0.18 0.31 + +++* ++++ +++ + ++ Upper HA SER 242 - HB3 LEU 245 3.89 3 0.04 0.15 + +* Upper HB2 LEU 189 - HN GLU- 190 3.92 1 0.05 0.46 * Upper HA1 GLY 188 - HB2 LEU 189 5.64 7 0.05 0.19 +* + +++ + Upper HN LEU 164 - HB3 LEU 164 3.52 13 0.11 0.16 +++++++ + * + +++ Upper HB2 LEU 164 - HN LYS+ 165 4.04 1 0.05 0.12 * Upper HB ILE 247 - HN THR 248 3.70 9 0.11 0.54 + ++ + + +*++ Upper HB ILE 136 - HN SER 137 3.21 16 0.34 0.55 +++ +*+++++++ ++++ Upper HA VAL 234 - HB3 MET 237 4.26 6 0.07 0.23 + * + + + + Upper HB3 MET 237 - HN MET 238 3.98 1 0.01 0.20 * Upper HN LYS+ 191 - HB3 LYS+ 191 3.36 5 0.04 0.12 + + + * + Upper HB2 LYS+ 191 - HN GLN 192 4.01 9 0.11 0.24 + + + ++ + + * + Upper HB2 ARG+ 177 - HN ASP- 178 3.83 9 0.10 0.29 + + + + + ++ * + Upper HB3 ARG+ 177 - HN ASP- 178 3.83 2 0.02 0.14 * + Upper HB3 ARG+ 183 - HN VAL 184 3.55 4 0.06 0.27 + + * + Upper HB2 ARG+ 183 - HN VAL 184 3.55 6 0.13 0.54 + +*+ ++ Upper HA ARG+ 183 - HB VAL 184 3.73 20 0.28 0.30 ++++++++++++++++*+++ Upper HN VAL 214 - HB VAL 214 2.90 1 0.01 0.14 * Upper HB VAL 226 - HN ALA 227 4.48 5 0.06 0.15 ++++* Upper HN GLU- 156 - HB3 GLU- 156 3.39 2 0.02 0.15 * + Upper HN GLU- 156 - HB2 GLU- 156 3.39 16 0.12 0.18 +++ + +++ ++ ++*++++ Upper HN GLY 179 - HB THR 180 3.55 19 0.27 0.32 +++++++++++++ ++++*+ Upper HB THR 180 - HN SER 181 3.45 20 0.45 0.64 +++++++++++++*++++++ Upper HN GLU- 225 - HB2 GLU- 225 3.36 6 0.06 0.19 ++ + +* + Upper HN GLU- 225 - HB3 GLU- 225 3.36 9 0.09 0.22 + + + *++ + + + Upper HB3 GLU- 225 - HN ALA 227 3.70 4 0.04 0.26 + + +* Upper HA PHE 174 - HA LEU 200 3.83 2 0.03 0.18 + * Upper HA2 GLY 188 - HB2 LEU 189 5.64 2 0.03 0.13 + * Upper HB3 GLN 254 - HN ARG+ 255 4.07 2 0.03 0.20 * + Upper HN LEU 211 - HB2 LEU 211 3.86 5 0.07 0.19 + + + * + Upper HA VAL 234 - HB2 MET 237 4.26 6 0.06 0.30 + + *++ + Upper HA MET 237 - HN VAL 239 3.89 18 0.18 0.26 +++++++ +++++++++*+ Upper HA GLU- 220 - HA GLU- 225 3.11 2 0.05 0.15 * + Upper HA THR 235 - HN ASP- 236 3.45 14 0.12 0.16 +++ +* + ++ ++++++ Upper HA VAL 218 - HN GLU- 220 4.17 10 0.10 0.23 + + +* + ++++ + Upper HA PRO 193 - HN GLY 194 3.05 2 0.05 0.47 * + Upper QB SER 135 - HN SER 137 4.08 14 0.21 0.37 + ++*+++++++++ + Upper HN ILE 136 - HB ILE 136 3.24 9 0.15 0.34 + +++++*+ + Upper HB3 LEU 164 - HN LYS+ 165 4.04 17 0.13 0.23 ++++++ ++* ++++++ ++ Upper HB2 ARG+ 162 - HN LEU 163 3.92 6 0.05 0.21 ++ + + *+ Upper HB3 ARG+ 162 - HN LEU 163 3.92 1 0.03 0.14 * Upper HA VAL 221 - HA ILE 247 2.99 2 0.04 0.15 + * Upper HA GLU- 156 - HN THR 157 2.99 2 0.02 0.17 + * Upper HA ASP- 236 - HB VAL 239 3.21 1 0.01 0.11 * Upper HA VAL 218 - HN LYS+ 250 4.29 9 0.13 0.45 +++++ + + +* Upper HN LEU 164 - HA1 GLY 173 4.63 13 0.13 0.28 + +++ ++++ + ++*+ Upper HA GLN 254 - HN ARG+ 255 2.71 2 0.04 0.35 + * Upper QB SER 208 - HA THR 209 4.36 3 0.02 0.17 * ++ Upper HG2 GLU- 220 - HB THR 248 4.85 2 0.02 0.16 + * Upper HN GLU- 217 - HB3 LYS+ 250 5.50 5 0.05 0.33 + ++ + * Upper HN LEU 163 - HB2 LEU 245 5.50 4 0.06 0.24 ++ *+ Upper HB2 LEU 172 - QE PHE 174 7.62 1 0.01 0.11 * Upper HB3 ASP- 216 - HB VAL 249 5.00 1 0.01 0.12 * Upper HB ILE 138 - HD3 PRO 139 4.69 1 0.02 0.12 * Upper HB ILE 197 - HA ASN 215 5.47 1 0.02 0.11 * Upper HA GLU- 156 - HG3 GLU- 156 4.04 1 0.02 0.13 * Upper HG3 GLU- 190 - HN LYS+ 191 4.91 1 0.04 0.15 * Upper HG2 GLU- 190 - HN LYS+ 191 4.91 10 0.11 0.28 +++ ++ + +++* Upper HB3 LYS+ 165 - HN GLY 173 4.26 4 0.04 0.16 + * ++ Upper HB3 ARG+ 183 - HN GLU- 190 5.38 1 0.02 0.12 * Upper HN MET 237 - HG3 MET 237 4.42 2 0.02 0.18 * + Upper HB2 GLN 192 - HD3 PRO 193 4.14 18 0.16 0.21 +++++++*++ ++++++++ Upper HB3 GLU- 156 - HE1 HIS+ 158 5.22 2 0.04 0.12 *+ Upper HB THR 180 - HN GLN 192 5.10 1 0.01 0.13 * Upper HA2 GLY 173 - HB VAL 201 4.72 5 0.06 0.16 + + + *+ Upper HB2 LEU 200 - HB3 GLU- 207 7.22 3 0.05 0.13 + * + Upper HA MET 237 - HG2 MET 237 3.76 1 0.02 0.31 * Upper HA SER 242 - HG LEU 245 4.04 19 0.23 0.55 +++++ ++++++++*+++++ Upper HG LEU 245 - HN ILE 246 4.54 3 0.05 0.14 +* + Upper HB THR 235 - HG3 MET 238 5.50 1 0.01 0.19 * Upper HA VAL 234 - HG2 MET 237 4.85 2 0.03 0.16 + * Upper HA ILE 219 - HB THR 248 4.66 7 0.11 0.43 + + ++ + +* Upper HA ALA 227 - QG LYS+ 229 6.38 1 0.01 0.13 * Upper HA LYS+ 229 - HD2 LYS+ 229 4.76 1 0.01 0.15 * Upper HN LYS+ 229 - HD2 LYS+ 229 5.50 1 0.01 0.10 * Upper HA LYS+ 229 - HD3 LYS+ 229 4.76 2 0.02 0.22 + * Upper HN LYS+ 229 - HD3 LYS+ 229 5.50 2 0.03 0.32 * + Upper HB THR 209 - HG LEU 211 3.89 3 0.04 0.22 + *+ Upper HN ILE 136 - HG12 ILE 136 4.29 1 0.01 0.10 * Upper HA LEU 189 - HG LEU 189 4.01 2 0.01 0.15 + * Upper HN GLU- 217 - HB2 LYS+ 250 5.50 5 0.06 0.45 +++ + * Upper HN ARG+ 159 - HD2 PRO 251 5.50 8 0.09 0.30 +++ ++ +* + Upper HA PHE 174 - HG LEU 200 5.50 1 0.04 0.21 * Upper HG LEU 200 - HN ALA 206 5.50 7 0.09 0.30 + +++ * + + Upper HB2 LEU 163 - HG LEU 245 4.60 3 0.05 0.24 +* + Upper HB3 LEU 163 - HG LEU 245 4.60 5 0.05 0.28 + + + * + Upper HB THR 235 - HG2 MET 238 5.50 6 0.09 0.45 + + *++ + Upper QE PHE 174 - QD1 ILE 219 8.65 9 0.08 0.21 + + + +++* ++ Upper QD1 ILE 224 - HG3 MET 238 5.07 11 0.11 0.31 + + +++ + +++ +* Upper HB2 MET 237 - QD1 LEU 245 9.67 2 0.02 0.26 + * Upper HB3 MET 237 - QD1 LEU 245 9.67 2 0.01 0.11 * + Upper HA PHE 174 - QG2 ILE 247 5.88 5 0.07 0.22 + * +++ Upper QD1 ILE 197 - HN ALA 213 5.19 1 0.02 0.15 * Upper QD1 ILE 224 - HN GLU- 225 5.50 2 0.02 0.16 + * Upper HA VAL 226 - QE MET 237 4.51 1 0.01 0.10 * Upper HN VAL 221 - QE MET 237 4.85 3 0.05 0.16 + * + Upper HB THR 235 - QE MET 238 4.85 2 0.02 0.15 + * Upper QE MET 238 - HB ILE 247 3.55 6 0.06 0.22 ++ + + *+ Upper QG2 THR 209 - QG2 ILE 219 5.54 20 0.43 0.66 +++++++*++++++++++++ Upper QD1 LEU 200 - HA PRO 202 4.95 9 0.11 0.27 ++ + + +*+++ Upper HA ALA 206 - QG2 THR 209 4.48 1 0.03 0.13 * Upper HB2 HIS+ 158 - QG2 THR 248 5.04 1 0.01 0.12 * Upper HE1 HIS+ 158 - QG2 THR 248 6.28 3 0.04 0.37 + * + Upper QD1 ILE 224 - HA MET 238 4.30 2 0.02 0.15 * + Upper QD2 LEU 200 - HA ALA 206 4.79 5 0.04 0.17 ++ + * + Upper HN ILE 153 - HB ILE 153 3.33 1 0.01 0.16 * Upper HN ARG+ 183 - HB3 ARG+ 183 3.52 3 0.04 0.22 + * + Upper HN GLN 192 - HB2 GLN 192 3.58 1 0.01 0.19 * Upper HN LEU 189 - HB3 LEU 189 3.24 7 0.06 0.18 ++ + ++* + Upper HN LEU 189 - HB2 LEU 189 3.24 3 0.03 0.13 + + * Upper HN PHE 196 - HB3 PHE 196 3.73 2 0.03 0.13 * + Upper HN LYS+ 170 - HB3 LYS+ 170 3.86 3 0.04 0.21 + + * Upper HN ARG+ 183 - HB2 ARG+ 183 3.52 1 0.01 0.10 * Upper HN ILE 247 - HB ILE 247 3.55 9 0.07 0.22 + + ++ + + * ++ Upper HA LYS+ 132 - HN ALA 133 3.48 1 0.01 0.14 * Upper HA ILE 136 - HN SER 137 2.71 11 0.40 0.77 ++++ + *+++++ Upper HA SER 137 - HN ILE 138 3.14 1 0.02 0.34 * Upper HN ASP- 169 - HN LYS+ 170 3.73 2 0.03 0.29 * + Upper HB2 LEU 172 - HN GLY 173 4.17 2 0.02 0.12 + * Upper HN SER 181 - HN GLN 192 4.04 1 0.01 0.10 * Upper HA ALA 240 - HN SER 242 3.61 14 0.13 0.22 ++++++++++ ++ +* Upper HA ASP- 236 - HN ALA 240 4.51 1 0.03 0.11 * Upper HA VAL 214 - HN ASN 215 2.99 20 0.53 0.62 +*++++++++++++++++++ Upper HN LEU 211 - HN LEU 212 3.64 1 0.01 0.14 * Upper HN THR 209 - HN LEU 211 5.28 1 0.02 0.12 * Upper HB3 PRO 193 - HN GLY 194 3.64 11 0.09 0.20 ++ ++ + ++ * + ++ Upper HN GLN 254 - HN ARG+ 255 4.48 1 0.01 0.19 * Upper HN ARG+ 143 - HN GLN 144 3.73 2 0.03 0.33 * + Upper HB2 GLN 254 - HN ARG+ 255 4.07 2 0.02 0.16 + * Upper HA SER 242 - HN ASN 244 4.48 2 0.05 0.13 + * Upper HB ILE 219 - HN GLU- 220 3.55 5 0.06 0.29 + + *+ + Upper HN GLU- 217 - HA LYS+ 250 5.34 7 0.06 0.21 + ++ + + *+ Upper HB2 LEU 212 - HN ALA 213 4.23 12 0.14 0.44 + + + + ++++*++ + Upper HB3 LEU 189 - HN GLU- 190 3.92 12 0.22 0.38 +++*+ +++ +++ + Upper HB2 TYR 175 - HN ILE 176 4.04 2 0.04 0.20 * + Upper HA ARG+ 143 - HN GLN 144 2.86 2 0.03 0.28 + * Upper HA ASN 222 - HN ILE 224 4.57 7 0.05 0.21 +++ + +* + Upper HN SER 181 - HN GLY 194 5.22 7 0.09 0.19 ++ + * + ++ Upper HN SER 168 - HN ASP- 169 4.48 1 0.01 0.12 * Upper HB2 HIS+ 158 - HN ARG+ 159 4.17 2 0.02 0.15 * + Upper HN LEU 200 - HG LEU 200 4.14 17 0.21 0.37 +++++++++ + ++++*++ Upper HN LEU 189 - HG LEU 189 4.01 12 0.10 0.21 *++++ +++ +++ + Upper HN VAL 161 - HB ILE 247 5.50 17 0.21 0.35 +++++++ ++*++++ ++ + Upper HB2 LYS+ 165 - HN GLY 173 4.26 8 0.08 0.20 ++*+ ++ ++ Upper QG2 ILE 148 - HN ILE 149 4.23 1 0.01 0.10 * Upper HN VAL 218 - QG2 ILE 219 6.53 3 0.04 0.18 + + * Upper HN TYR 175 - QB ALA 206 4.14 16 0.17 0.30 + +++ ++++*+++++++ Upper HD2 HIS+ 158 - HA LYS+ 250 4.07 6 0.10 0.47 + * ++ + + Upper HD2 HIS+ 158 - QB ARG+ 159 6.04 9 0.07 0.19 ++ + ++ ++ *+ Upper HB3 HIS+ 166 - HD2 HIS+ 166 3.67 16 0.20 0.32 +++++++++ +* ++++ + Upper QD PHE 174 - HN ARG+ 199 6.44 5 0.06 0.16 ++ + * + Upper HZ PHE 174 - HG LEU 245 3.95 12 0.13 0.23 *++ + ++++ ++ ++ Upper HE1 HIS+ 166 - HA ASN 244 4.17 7 0.09 0.21 + + + + +* + Upper HN VAL 151 - QB ASP- 152 4.80 6 0.04 0.15 +* + + + + Upper QQG VAL 154 - HN ASP- 216 8.09 2 0.03 0.13 * + Upper QG GLU- 156 - HD2 HIS+ 158 5.57 1 0.01 0.22 * Upper HD2 HIS+ 158 - QQD LEU 212 7.51 1 0.01 0.12 * Upper HE1 HIS+ 158 - QQD LEU 211 6.95 10 0.09 0.23 +++ ++* ++ ++ Upper HE1 HIS+ 158 - QQD LEU 212 7.14 15 0.19 0.53 + +++ +++++++++ *+ Upper QB ARG+ 159 - QG LYS+ 250 6.17 16 0.20 0.50 +++++ ++ +++++ +++* Upper HN VAL 161 - QG1 ILE 247 6.38 1 0.01 0.19 * Upper QB LEU 163 - HN LYS+ 165 4.33 1 0.02 0.25 * Upper QB LYS+ 165 - QB PHE 174 6.51 9 0.10 0.25 + ++ + *+ +++ Upper QG LYS+ 165 - QB PHE 174 5.08 5 0.07 0.34 ++ + + * Upper QE PHE 174 - QG1 ILE 219 8.01 6 0.05 0.20 *+ + + + + Upper HN ARG+ 177 - QB ARG+ 199 6.38 2 0.06 0.37 * + Upper HA ASP- 178 - QQG VAL 182 7.41 1 0.01 0.13 * Upper QA GLY 179 - HN GLY 194 5.51 9 0.09 0.20 +++ ++* + ++ Upper QA GLY 188 - QB LEU 189 4.22 7 0.06 0.19 ++ + +*+ + Upper HB2 LEU 200 - HB2 GLU- 207 7.22 1 0.01 0.14 * Upper HG LEU 200 - QQG VAL 214 6.10 2 0.04 0.20 + * Upper HN ALA 206 - QQD LEU 211 8.10 17 0.24 0.56 + +++++++*+ +++ ++++ Upper QG2 THR 209 - QG1 ILE 219 5.21 12 0.13 0.28 + +++ * +++ + + ++ Upper HB VAL 221 - QA GLY 223 5.45 18 0.26 0.41 ++*+ ++++++++++++ ++ Upper QG2 VAL 221 - HB2 MET 237 7.66 1 0.01 0.11 * Upper QB LYS+ 229 - HN GLN 233 5.79 2 0.03 0.23 * + Upper HB THR 235 - QB MET 238 5.76 10 0.09 0.22 + ++ *+++ +++ Angle PHI ARG+ 159 223.00 263.00 1 0.76 5.47 * Angle PHI LEU 164 240.60 275.60 1 1.69 5.18 * Angle PSI LEU 164 101.30 136.90 1 2.36 8.69 * Angle PSI THR 180 121.00 143.00 2 4.02 6.97 * + Angle PSI ARG+ 183 116.00 152.00 1 1.53 5.98 * Angle PSI LEU 200 108.00 138.00 1 2.10 6.18 * Angle PHI VAL 201 236.00 260.00 5 3.27 7.91 + *+ + + Angle PSI VAL 201 113.00 139.00 1 2.29 5.53 * Angle PSI LEU 205 314.00 334.00 6 2.50 7.77 + ++* + + Angle PHI ALA 206 284.00 304.00 2 2.70 7.11 + * Angle PSI GLU- 207 305.00 325.00 4 3.14 7.25 * + ++ Angle PHI SER 208 285.00 305.00 3 2.40 6.56 + + * Angle PSI SER 208 306.00 326.00 1 2.09 7.04 * Angle PHI THR 209 279.00 299.00 1 2.74 5.93 * Angle PSI ALA 213 119.00 161.00 1 2.15 7.36 * Angle PHI ASN 215 286.00 306.00 6 4.33 10.50 +*+ + + + Angle PHI VAL 218 253.00 293.00 1 0.54 5.34 * Angle PSI VAL 221 120.00 146.00 2 2.75 5.48 * + Angle PSI MET 238 313.30 333.30 2 3.09 5.73 + * Angle PSI ASN 244 96.20 149.80 4 4.05 7.48 ++ + * Angle PSI LYS+ 250 123.00 155.00 2 0.71 5.76 +* 188 violated distance constraints. 21 violated angle constraints. RMSDs for residues 158..178, 195..251: Average backbone RMSD to mean : 0.96 +/- 0.27 A (0.63..1.63 A) Average heavy atom RMSD to mean : 1.46 +/- 0.31 A (1.09..2.27 A) Pairwise RMSD table [A]: (Mean structure is "selected atoms" fitted for residues 158..178, 195..251.) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 mean 1 1.35 1.55 1.49 1.33 1.94 1.16 0.98 0.82 2.12 1.39 1.10 1.19 1.27 1.53 1.95 1.81 1.49 2.24 1.07 1.09 2 1.98 0.81 0.79 1.20 1.51 0.97 0.97 1.34 1.82 1.09 1.14 1.13 0.71 0.78 1.35 1.21 0.89 1.92 1.11 0.63 3 2.25 1.54 0.84 1.32 1.54 1.13 1.09 1.45 1.73 1.04 1.23 1.12 0.98 0.96 1.37 1.06 0.97 1.87 1.42 0.74 4 2.18 1.29 1.53 1.12 1.42 1.11 1.12 1.46 1.77 0.96 1.19 1.01 0.93 0.75 1.34 0.88 0.78 1.88 1.36 0.64 5 1.92 1.83 1.99 1.69 1.89 0.97 1.24 1.35 2.14 1.32 1.36 1.06 1.14 1.31 1.87 1.48 1.07 2.21 1.31 1.00 6 2.85 2.22 2.37 2.03 2.61 1.80 1.64 1.86 1.71 1.50 1.66 1.74 1.68 1.57 1.57 1.27 1.45 1.54 1.86 1.26 7 1.75 1.69 1.92 1.71 1.70 2.58 0.92 1.12 2.07 1.20 1.16 1.17 0.75 1.17 1.73 1.49 1.11 2.19 0.87 0.83 8 1.80 1.47 1.74 1.70 1.87 2.38 1.71 1.06 2.14 1.25 1.02 0.98 0.88 1.08 1.76 1.46 1.24 2.19 0.82 0.81 9 1.54 1.94 2.16 1.95 1.88 2.68 1.63 1.78 2.12 1.57 1.05 1.11 1.22 1.56 1.96 1.76 1.52 2.30 1.11 1.09 10 2.85 2.57 2.48 2.54 2.80 2.45 2.85 2.81 2.84 1.71 1.84 1.92 2.06 2.05 1.40 1.64 1.79 0.92 2.11 1.53 11 2.25 2.03 1.93 1.94 2.25 2.36 2.07 2.13 2.42 2.34 1.35 1.27 1.13 1.10 1.47 1.10 1.06 1.75 1.45 0.82 12 1.66 1.96 2.11 1.97 1.88 2.56 1.79 1.81 1.77 2.62 2.19 1.06 1.17 1.34 1.50 1.43 1.34 2.01 1.13 0.86 13 1.87 1.73 1.90 1.63 1.57 2.45 1.64 1.59 1.70 2.71 2.16 1.76 1.18 1.23 1.76 1.37 1.26 2.10 1.15 0.85 14 1.79 1.41 1.74 1.61 1.73 2.50 1.41 1.53 1.79 2.77 2.01 1.76 1.67 0.81 1.51 1.39 0.99 2.17 0.91 0.74 15 2.22 1.53 1.65 1.34 1.90 2.31 1.70 1.71 2.06 2.82 2.01 2.12 1.78 1.37 1.38 1.08 0.87 2.10 1.33 0.81 16 2.68 2.31 2.36 2.27 2.70 2.32 2.41 2.56 2.60 2.19 2.16 2.30 2.54 2.20 2.22 1.25 1.34 1.58 1.79 1.19 17 2.62 2.01 2.05 1.73 2.28 1.76 2.30 2.23 2.51 2.29 1.84 2.30 2.17 2.22 2.02 1.97 0.97 1.73 1.72 0.94 18 2.21 1.64 1.69 1.60 1.72 2.14 1.91 1.78 2.10 2.46 2.09 2.08 1.82 1.67 1.61 2.15 1.88 1.83 1.41 0.73 19 3.21 2.78 2.60 2.66 2.95 2.29 3.12 2.94 3.17 1.83 2.53 2.92 2.99 3.00 2.91 2.55 2.43 2.50 2.21 1.63 20 1.76 1.83 2.15 1.89 1.92 2.57 1.40 1.57 1.68 2.79 2.19 1.73 1.55 1.38 1.77 2.41 2.42 1.99 3.06 0.98 mean 1.58 1.14 1.31 1.09 1.41 1.81 1.29 1.26 1.50 2.05 1.49 1.40 1.26 1.15 1.25 1.77 1.51 1.21 2.27 1.34 Average pairwise RMSD of each structure to the rest of the bundle: Structure 1 (bb ): 1.46 +/- 0.39 A (0.82..2.24 A) (heavy): 2.18 +/- 0.47 A (1.54..3.21 A) Structure 2 (bb ): 1.16 +/- 0.33 A (0.71..1.92 A) (heavy): 1.88 +/- 0.39 A (1.29..2.78 A) Structure 3 (bb ): 1.24 +/- 0.30 A (0.81..1.87 A) (heavy): 2.01 +/- 0.32 A (1.53..2.60 A) Structure 4 (bb ): 1.17 +/- 0.33 A (0.75..1.88 A) (heavy): 1.86 +/- 0.37 A (1.29..2.66 A) Structure 5 (bb ): 1.40 +/- 0.36 A (0.97..2.21 A) (heavy): 2.06 +/- 0.41 A (1.57..2.95 A) Structure 6 (bb ): 1.64 +/- 0.18 A (1.27..1.94 A) (heavy): 2.39 +/- 0.25 A (1.76..2.85 A) Structure 7 (bb ): 1.27 +/- 0.40 A (0.75..2.19 A) (heavy): 1.96 +/- 0.48 A (1.40..3.12 A) Structure 8 (bb ): 1.25 +/- 0.40 A (0.82..2.19 A) (heavy): 1.95 +/- 0.43 A (1.47..2.94 A) Structure 9 (bb ): 1.46 +/- 0.40 A (0.82..2.30 A) (heavy): 2.12 +/- 0.46 A (1.54..3.17 A) Structure 10 (bb ): 1.84 +/- 0.31 A (0.92..2.14 A) (heavy): 2.58 +/- 0.28 A (1.83..2.85 A) Structure 11 (bb ): 1.30 +/- 0.23 A (0.96..1.75 A) (heavy): 2.15 +/- 0.18 A (1.84..2.53 A) Structure 12 (bb ): 1.32 +/- 0.27 A (1.02..2.01 A) (heavy): 2.07 +/- 0.35 A (1.66..2.92 A) Structure 13 (bb ): 1.31 +/- 0.33 A (0.98..2.10 A) (heavy): 1.96 +/- 0.42 A (1.55..2.99 A) Structure 14 (bb ): 1.20 +/- 0.41 A (0.71..2.17 A) (heavy): 1.87 +/- 0.47 A (1.37..3.00 A) Structure 15 (bb ): 1.26 +/- 0.38 A (0.75..2.10 A) (heavy): 1.95 +/- 0.43 A (1.34..2.91 A) Structure 16 (bb ): 1.57 +/- 0.23 A (1.25..1.96 A) (heavy): 2.36 +/- 0.20 A (1.97..2.70 A) Structure 17 (bb ): 1.37 +/- 0.28 A (0.88..1.81 A) (heavy): 2.16 +/- 0.26 A (1.73..2.62 A) Structure 18 (bb ): 1.23 +/- 0.30 A (0.78..1.83 A) (heavy): 1.95 +/- 0.27 A (1.60..2.50 A) Structure 19 (bb ): 1.93 +/- 0.34 A (0.92..2.30 A) (heavy): 2.76 +/- 0.35 A (1.83..3.21 A) Structure 20 (bb ): 1.38 +/- 0.40 A (0.82..2.21 A) (heavy): 2.00 +/- 0.47 A (1.38..3.06 A) Mean structure (bb ): 0.96 +/- 0.27 A (0.63..1.63 A) (heavy): 1.45 +/- 0.31 A (1.09..2.27 A) Average global and local displacements [A]: backbone heavy atoms backbone heavy atoms 128 GLY : 47.22 46.94 0.00 0.00 129 SER : 44.49 44.23 1.08 1.86 130 LYS+ : 42.14 43.04 1.14 3.33 131 THR : 39.94 39.84 1.06 2.02 132 LYS+ : 37.69 38.29 0.97 2.74 133 ALA : 35.57 35.35 0.92 1.38 134 PRO : 33.67 33.95 1.05 2.00 135 SER : 31.30 31.14 0.95 1.91 136 ILE : 29.32 29.53 1.18 2.55 137 SER : 26.93 26.75 0.90 1.79 138 ILE : 24.56 24.53 0.86 2.14 139 PRO : 22.32 22.56 0.93 1.78 140 HIS+ : 19.92 20.29 0.93 3.04 141 ASP- : 18.01 18.50 0.97 2.51 142 PHE : 15.82 15.56 0.98 3.09 143 ARG+ : 13.60 14.55 0.98 3.81 144 GLN : 11.85 12.05 0.79 3.04 145 VAL : 10.26 10.24 0.74 1.97 146 SER : 9.06 9.15 0.85 1.87 147 ALA : 7.84 7.79 0.81 1.43 148 ILE : 7.01 7.34 0.81 2.29 149 ILE : 6.21 6.52 0.65 2.12 150 ASP- : 5.65 5.96 0.80 2.53 151 VAL : 5.30 5.85 0.72 1.84 152 ASP- : 4.50 5.19 0.70 1.92 153 ILE : 3.27 3.70 0.75 1.90 154 VAL : 2.35 2.39 0.15 0.67 155 PRO : 1.71 1.78 0.09 0.14 156 GLU- : 1.49 2.22 0.24 1.34 157 THR : 1.41 1.75 0.20 0.78 158 HIS+ : 0.84 0.94 0.16 0.38 159 ARG+ : 0.52 1.55 0.14 1.48 160 ARG+ : 0.51 1.63 0.10 1.53 161 VAL : 0.64 1.12 0.10 0.75 162 ARG+ : 0.49 1.62 0.09 1.54 163 LEU : 0.42 0.90 0.10 0.78 164 LEU : 0.54 0.91 0.04 0.64 165 LYS+ : 0.78 1.56 0.09 1.33 166 HIS+ : 1.13 1.21 0.41 0.98 167 GLY : 1.73 1.77 0.87 0.93 168 SER : 2.30 3.03 0.79 1.53 169 ASP- : 2.99 3.91 0.55 1.50 170 LYS+ : 2.81 4.73 0.72 2.99 171 PRO : 2.12 2.72 0.64 1.25 172 LEU : 1.25 1.51 0.40 1.08 173 GLY : 0.57 0.57 0.17 0.25 174 PHE : 0.40 0.84 0.09 0.83 175 TYR : 0.43 1.14 0.07 1.04 176 ILE : 0.52 0.65 0.05 0.38 177 ARG+ : 0.66 1.98 0.07 1.67 178 ASP- : 0.71 1.29 0.06 0.99 179 GLY : 0.73 0.76 0.04 0.06 180 THR : 0.90 1.02 0.02 0.15 181 SER : 1.11 1.20 0.03 0.18 182 VAL : 1.40 1.48 0.04 0.19 183 ARG+ : 1.72 2.86 0.04 2.20 184 VAL : 2.12 2.26 0.03 0.06 185 THR : 2.33 2.28 0.04 0.10 186 ALA : 2.67 2.75 0.04 0.06 187 SER : 2.56 2.58 0.05 0.28 188 GLY : 2.45 2.42 0.04 0.10 189 LEU : 2.17 2.48 0.08 1.08 190 GLU- : 1.75 1.97 0.07 0.70 191 LYS+ : 1.56 1.85 0.04 0.70 192 GLN : 1.36 1.65 0.06 0.75 193 PRO : 1.32 1.46 0.14 0.31 194 GLY : 0.95 1.01 0.15 0.28 195 ILE : 0.71 1.11 0.13 0.76 196 PHE : 0.56 1.69 0.09 1.60 197 ILE : 0.54 0.77 0.06 0.50 198 SER : 0.60 0.73 0.09 0.33 199 ARG+ : 0.53 1.71 0.08 1.70 200 LEU : 0.57 0.90 0.08 0.64 201 VAL : 0.65 0.70 0.06 0.15 202 PRO : 1.00 1.15 0.10 0.19 203 GLY : 0.94 0.99 0.28 0.32 204 GLY : 1.20 1.15 0.80 0.82 205 LEU : 0.84 1.57 0.22 1.09 206 ALA : 0.61 0.60 0.06 0.12 207 GLU- : 0.52 1.12 0.03 0.89 208 SER : 0.55 0.65 0.02 0.31 209 THR : 0.62 0.65 0.05 0.16 210 GLY : 0.79 0.93 0.18 0.50 211 LEU : 0.86 1.02 0.22 0.48 212 LEU : 0.90 1.23 0.18 0.94 213 ALA : 0.72 0.75 0.12 0.18 214 VAL : 0.78 0.90 0.07 0.17 215 ASN : 0.58 1.24 0.05 1.12 216 ASP- : 0.49 1.22 0.08 1.05 217 GLU- : 0.58 1.16 0.15 1.11 218 VAL : 0.54 0.99 0.10 0.76 219 ILE : 0.50 0.98 0.07 0.84 220 GLU- : 0.44 0.93 0.04 0.75 221 VAL : 0.52 0.63 0.07 0.23 222 ASN : 0.61 1.07 0.26 0.95 223 GLY : 0.88 1.03 0.28 0.42 224 ILE : 0.42 0.55 0.24 0.43 225 GLU- : 0.46 1.26 0.13 1.16 226 VAL : 0.56 0.67 0.06 0.24 227 ALA : 0.62 0.67 0.10 0.16 228 GLY : 0.85 0.88 0.06 0.12 229 LYS+ : 0.72 1.30 0.07 1.11 230 THR : 0.71 0.89 0.04 0.38 231 LEU : 0.73 1.27 0.05 0.94 232 ASP- : 0.81 1.14 0.05 0.62 233 GLN : 0.69 1.19 0.04 0.95 234 VAL : 0.47 0.60 0.04 0.29 235 THR : 0.54 0.88 0.04 0.63 236 ASP- : 0.62 1.03 0.06 0.65 237 MET : 0.63 0.80 0.07 0.94 238 MET : 0.71 0.84 0.06 0.91 239 VAL : 0.62 0.74 0.04 0.16 240 ALA : 0.60 0.65 0.05 0.11 241 ASN : 0.61 0.91 0.04 0.47 242 SER : 0.68 0.90 0.02 0.50 243 SER : 0.85 1.04 0.02 0.45 244 ASN : 0.70 1.10 0.02 0.76 245 LEU : 0.48 0.63 0.08 0.44 246 ILE : 0.40 0.56 0.08 0.27 247 ILE : 0.42 1.09 0.12 0.86 248 THR : 0.42 0.55 0.07 0.23 249 VAL : 0.53 0.74 0.11 0.36 250 LYS+ : 0.54 1.32 0.11 1.15 251 PRO : 0.74 0.88 0.09 0.15 252 ALA : 0.90 0.99 0.17 0.26 253 ASN : 1.58 2.40 0.67 1.71 254 GLN : 2.84 4.09 0.85 2.81 255 ARG+ : 5.23 6.86 0.00 0.00