Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 195.16 313 0.1090 3.57 217 137.5 0.71 88 6.7769 25.28 2 195.98 326 0.1084 3.43 229 135.8 0.79 84 6.4902 23.98 3 196.38 270 0.1099 3.37 213 132.6 0.96 84 6.3749 24.18 4 197.67 272 0.1104 3.57 225 134.7 0.90 82 6.1521 24.44 5 198.52 315 0.1090 3.41 215 140.7 0.78 95 6.7379 26.86 6 199.52 337 0.1102 3.40 226 139.6 0.80 87 6.4353 23.73 7 200.31 298 0.1090 3.40 230 141.0 0.81 82 6.8230 31.86 8 200.54 302 0.1097 3.49 227 142.3 0.81 98 6.6355 31.51 9 201.79 295 0.1105 3.64 220 141.8 0.74 100 6.5104 23.52 10 202.14 318 0.1091 3.45 229 145.3 0.80 91 6.8614 27.10 11 202.18 289 0.1118 3.59 229 139.0 0.89 84 6.4571 23.54 12 202.36 316 0.1089 3.39 235 142.3 0.79 92 7.0918 27.56 13 202.58 326 0.1102 3.36 237 141.0 0.83 94 6.8432 30.89 14 203.42 321 0.1119 3.74 225 136.1 0.75 84 6.5429 23.63 15 203.60 319 0.1101 3.43 237 143.7 0.79 92 6.5575 24.68 16 203.82 329 0.1102 3.48 225 142.4 0.78 90 6.6407 27.97 17 203.82 318 0.1108 3.43 237 145.0 0.78 86 6.7804 23.96 18 204.37 293 0.1124 3.56 213 136.3 0.87 76 6.4619 23.72 19 204.37 329 0.1113 3.62 232 141.4 0.76 94 6.7891 24.55 20 204.64 317 0.1106 3.56 234 143.7 0.78 84 6.7072 25.89 Ave 201.16 310 0.1102 3.50 227 140.1 0.81 88 6.6335 25.94 +/- 2.94 18 0.0011 0.10 8 3.5 0.06 6 0.2089 2.68 Min 195.16 270 0.1084 3.36 213 132.6 0.71 76 6.1521 23.52 Max 204.64 337 0.1124 3.74 237 145.3 0.96 100 7.0918 31.86 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 43 - HG LEU 68 4.33 13 0.11 0.25 + + ++ ++++*+ +++ peak 1528 Upper QB ALA 43 - H TRP 72 4.75 8 0.08 0.21 + + ++ +* ++ peak 1652 Upper QB ALA 43 - HB3 TRP 72 4.15 17 0.19 0.31 *++++ +++++++++ +++ peak 2633 Upper H ARG 44 - HB2 PHE 47 4.85 11 0.11 0.25 ++ + ++ +*+ + ++ peak 712 Upper HD3 ARG 44 - HE1 TRP 72 5.05 7 0.07 0.21 + + + * + + + peak 253 Upper H LEU 45 - HG LEU 45 3.64 6 0.06 0.22 + + ++ * + peak 686 Upper HB3 LEU 45 - QD2 LEU 45 3.05 6 0.04 0.15 + ++ + + * peak 1942 Upper QD2 LEU 45 - H ARG 48 5.50 7 0.07 0.17 + + + ++ + * peak 1954 Upper H ARG 46 - QD2 LEU 68 4.72 20 0.38 0.47 ++++++++++++++++*+++ peak 2532 Upper QD PHE 47 - HB3 CYS 69 5.50 7 0.11 0.42 + + + + ++ * peak 2542 Upper QE PHE 47 - HB3 LEU 68 5.12 11 0.13 0.38 +++ + +++*++ + peak 2524 Upper HZ PHE 47 - H CYS 69 5.50 7 0.13 0.51 + + + +* + + peak 86 Upper HZ PHE 47 - HA CYS 69 5.50 18 0.27 0.43 ++++++++*+++++ ++++ peak 285 Upper HZ PHE 47 - QD1 LEU 87 4.42 8 0.07 0.23 ++ + * + ++ + peak 8274 Upper HZ PHE 47 - HG3 GLN 91 4.24 10 0.11 0.53 + ++ *+ ++ + ++ peak 295 Upper H PHE 50 - QD1 LEU 68 5.50 6 0.21 0.81 ++ *+ ++ peak 778 Upper QD PHE 50 - QB ALA 395 3.01 20 3.47 3.74 +++++++++++++*++++++ peak 8165 Upper QE PHE 50 - HA ALA 61 3.83 9 0.08 0.21 + + ++++ ++* peak 71 Upper QE PHE 50 - H LEU 62 5.22 10 0.10 0.21 ++ + ++ *++ ++ peak 78 Upper QE PHE 50 - HB2 GLN 64 4.83 19 0.40 0.64 ++++++++++ ++++++++* peak 264 Upper QE PHE 50 - QD2 LEU 65 4.89 15 0.15 0.42 + +++++ * ++++ ++++ peak 272 Upper QE PHE 50 - QB ALA 395 3.33 20 1.51 1.95 +++++++++++++*++++++ peak 8164 Upper QB TYR 52 - QB ALA 61 4.85 10 0.10 0.33 + + + + *+++++ peak 1602 Upper QB TYR 52 - QB ALA 95 4.35 20 0.53 0.72 +++++++++++++++*++++ peak 2059 Upper QB TYR 52 - QD2 LEU 96 4.92 20 0.28 0.60 +++++++++++++++++*++ peak 2060 Upper QD TYR 52 - H THR 56 4.34 20 0.27 0.38 +++++++++++++++++*++ peak 63 Upper QD TYR 52 - QB ALA 95 4.48 20 0.45 0.56 +++++++++++++++*++++ peak 246 Upper QD TYR 52 - HB3 LEU 96 3.93 20 0.45 0.52 ++++++++++++++++*+++ peak 249 Upper QD TYR 52 - QD2 LEU 96 3.55 20 0.69 0.94 +++++++++++++++++*++ peak 252 Upper QD TYR 52 - HD3 PRO 97 4.39 9 0.11 0.23 +++ ++++ * + peak 241 Upper QD TYR 52 - QD1 ILE 100 4.80 20 0.38 0.45 ++++++++++++++++*+++ peak 3486 Upper QD TYR 52 - QB ALA 395 3.67 20 1.44 1.81 +++++++++++++*++++++ peak 8175 Upper QD TYR 52 - HB3 LEU 396 5.50 20 0.64 0.92 +++++++++++++*++++++ peak 8340 Upper QD TYR 52 - QD2 LEU 396 3.68 20 0.48 0.60 +++++++++++++*++++++ peak 8183 Upper QD TYR 52 - QD1 ILE 400 4.09 20 1.91 1.96 ++++++++++++++++*+++ peak 8115 Upper QE TYR 52 - QG2 THR 56 5.16 20 0.32 0.48 ++++++*+++++++++++++ peak 236 Upper QE TYR 52 - HB2 PRO 58 5.50 20 0.51 0.63 +++++++++++++*++++++ peak 2168 Upper QE TYR 52 - HG2 PRO 58 4.01 13 0.10 0.19 ++ ++++++*+ + + + peak 231 Upper QE TYR 52 - QD2 LEU 96 3.63 17 0.14 0.26 +++++++ + + +++++*++ peak 240 Upper QE TYR 52 - QB ALA 395 4.32 20 1.35 1.55 +++++++++++++*++++++ peak 8176 Upper QE TYR 52 - QD2 LEU 396 3.89 20 0.36 0.47 ++*+++++++++++++++++ peak 8182 Upper QE TYR 52 - QD1 ILE 400 3.72 20 1.47 1.56 ++++++++*+++++++++++ peak 8114 Upper HA GLU 53 - H ALA 55 4.33 20 0.36 0.48 +++++++++++++*++++++ peak 3905 Upper HA THR 56 - HB2 GLU 60 4.55 8 0.08 0.27 + + ++ +* + + peak 2107 Upper HA THR 56 - HG3 GLU 60 4.58 14 0.25 0.88 +*+ +++++ + ++ +++ peak 2226 Upper QG2 THR 56 - H GLU 60 4.48 11 0.12 0.27 + * ++ + ++ + +++ peak 1776 Upper QG2 THR 56 - HG2 GLU 60 4.37 9 0.22 0.65 + ++ + + *++ + peak 2231 Upper H GLY 57 - HG2 PRO 358 5.36 12 0.12 0.38 ++++ ++* +++ + + peak 825 Upper HA PRO 58 - QB ALA 61 3.60 8 0.08 0.25 + ++++*+ + peak 1605 Upper HB2 PRO 58 - QE PHE 92 4.87 20 0.92 1.05 ++++++*+++++++++++++ peak 2170 Upper HB2 PRO 58 - QG1 VAL 119 5.24 20 0.54 1.01 +++++*++++++++++++++ peak 2133 Upper HB3 PRO 58 - QD2 LEU 96 4.17 19 0.46 1.11 ++++++++ ++++++++*++ peak 1747 Upper HG2 PRO 58 - H GLY 357 5.36 14 0.16 0.39 + + +++ ++ +*+++++ peak 825 Upper HG3 PRO 58 - HZ PHE 92 5.50 20 1.13 1.27 +++++++++*++++++++++ peak 2165 Upper HD2 PRO 58 - QB ALA 95 4.43 20 0.43 0.59 *+++++++++++++++++++ peak 8166 Upper HD3 PRO 58 - QG2 VAL 419 5.22 6 0.06 0.39 + + + + + * peak 2156 Upper H GLN 59 - QD1 LEU 62 5.50 12 0.19 0.52 ++ + + + +++* +++ peak 842 Upper HA GLN 59 - HB2 LEU 62 4.05 20 0.37 0.54 ++++*+++++++++++++++ peak 1874 Upper HA GLN 59 - QD2 LEU 62 5.50 19 0.38 0.65 ++++++++++ ++++*++++ peak 2195 Upper HA GLN 59 - QB ALA 416 4.45 20 0.27 0.40 +++++++++++++++*++++ peak 2197 Upper QB GLN 59 - H LEU 362 5.50 20 0.36 0.47 +++++++++++++++*++++ peak 2214 Upper QB GLN 59 - QB ALA 416 3.63 20 0.36 0.44 +++++++++++++++*++++ peak 1620 Upper HG2 GLN 59 - QB ALA 416 4.35 13 0.17 0.33 + ++ ++ + ++ +*+++ peak 2206 Upper HG3 GLN 59 - H LEU 362 4.45 18 0.16 0.27 +++++++++ ++++*++++ peak 880 Upper HG3 GLN 59 - QB ALA 416 4.01 20 0.53 0.71 +++++++++++++++*++++ peak 2205 Upper HE21 GLN 59 - QB ALA 116 4.40 20 0.42 0.56 ++++*+++++++++++++++ peak 850 Upper HE21 GLN 59 - HA GLU 360 5.50 13 0.12 0.34 + +++* + +++++++ peak 845 Upper HE21 GLN 59 - HA LEU 362 4.41 7 0.06 0.17 * + ++++ + peak 843 Upper HE22 GLN 59 - QB ALA 116 4.52 11 0.12 0.26 + ++ + + + ++ ++* peak 856 Upper HA GLU 60 - QB ALA 63 3.67 6 0.08 0.36 + + +* ++ peak 2225 Upper HA GLU 60 - HE21 GLN 359 5.50 12 0.11 0.23 ++ + *++ +++ + ++ peak 845 Upper HG2 GLU 60 - H ALA 417 5.50 9 0.13 0.72 + + ++ + ++ + * peak 1290 Upper HG3 GLU 60 - H GLN 64 5.50 8 0.10 0.33 * + + + +++ + peak 2241 Upper HG3 GLU 60 - HE22 GLN 64 4.32 12 0.19 0.61 + + ++++++ *++ + peak 923 Upper QB ALA 61 - QD PHE 392 3.23 20 3.10 3.36 ++*+++++++++++++++++ peak 8145 Upper QB ALA 61 - QE PHE 392 3.18 20 1.45 1.72 ++*+++++++++++++++++ peak 8146 Upper H LEU 62 - HG2 GLN 64 5.50 12 0.11 0.24 + + +++ ++ * ++++ peak 879 Upper H LEU 62 - HB3 LEU 65 5.50 15 0.24 0.54 ++ + ++ + ++*++++++ peak 2390 Upper H LEU 62 - HG LEU 65 5.50 8 0.09 0.25 + + ++ ++*+ peak 2392 Upper H LEU 62 - QB GLN 359 5.50 20 0.36 0.47 +++++++++++++++++++* peak 2214 Upper H LEU 62 - HG3 GLN 359 4.45 17 0.20 0.55 +++++++ ++++ +*+ +++ peak 880 Upper HA LEU 62 - HG2 GLN 91 5.50 12 0.16 0.33 + + ++ +++++*++ peak 3222 Upper HB3 LEU 62 - QD1 LEU 362 3.73 20 0.24 0.57 +++++++++*++++++++++ peak 2271 Upper HG LEU 62 - QD1 LEU 65 4.76 12 0.28 0.79 + * ++ ++++++++ peak 2280 Upper HG LEU 62 - HB3 PRO 112 5.50 12 0.24 0.58 + + +* ++++++++ peak 2282 Upper QD1 LEU 62 - HA PRO 112 4.48 14 0.13 0.24 +++++ ++++* + + ++ peak 3745 Upper QD1 LEU 62 - H GLU 113 5.45 20 0.43 0.57 +++++++++++*++++++++ peak 2307 Upper QD1 LEU 62 - HA GLU 113 4.94 20 0.67 0.88 ++++++++++++++++*+++ peak 3837 Upper QD1 LEU 62 - H ALA 116 5.50 20 0.84 0.99 +++++++*++++++++++++ peak 978 Upper QD1 LEU 62 - HB3 LEU 362 3.73 20 0.28 0.42 +++++++++++++++++*++ peak 2271 Upper QD1 LEU 62 - H ALA 363 5.50 20 0.46 0.68 +++++++*++++++++++++ peak 8311 Upper QD1 LEU 62 - QG1 VAL 388 3.34 20 1.04 1.27 ++++++++++++++++++*+ peak 8300 Upper QD1 LEU 62 - HZ PHE 392 3.69 20 0.73 0.92 +++++++++++++++++*++ peak 8306 Upper QD1 LEU 62 - HB3 PRO 412 4.30 20 0.75 1.12 +++++++++++++++*++++ peak 8267 Upper QD2 LEU 62 - H LEU 65 5.50 8 0.18 0.56 +++ + +++ * peak 938 Upper QD2 LEU 62 - HB3 LEU 65 5.50 6 0.07 0.39 ++* ++ + peak 2367 Upper QD2 LEU 62 - HA VAL 88 5.50 7 0.10 0.32 *++ + + + + peak 3141 Upper QD2 LEU 62 - HB3 PHE 92 4.76 8 0.11 0.37 ++ * ++ + + + peak 8212 Upper QD2 LEU 62 - HA PRO 112 4.87 19 0.38 0.55 ++++++ ++++++++++*++ peak 3746 Upper QD2 LEU 62 - HB3 PRO 112 3.47 8 0.09 0.26 ++* + + + + + peak 2265 Upper QD2 LEU 62 - QG1 VAL 388 3.05 20 0.82 1.08 +++++++++++*++++++++ peak 8207 Upper QD2 LEU 62 - QD PHE 392 3.38 15 0.51 0.90 + ++++++ +++*++++ peak 8215 Upper QD2 LEU 62 - QE PHE 392 3.78 12 0.15 0.33 + + ++ +++*++++ peak 8216 Upper H ALA 63 - QD1 LEU 362 5.50 20 0.42 0.67 +++++++++*++++++++++ peak 905 Upper QB ALA 63 - HE22 GLN 64 5.42 10 0.07 0.22 + + + + +++++* peak 926 Upper QB ALA 63 - HG2 GLU 67 5.50 13 0.20 0.44 ++++++ +++ ++ + * peak 2456 Upper H GLN 64 - HG LEU 65 5.50 11 0.47 1.03 + + ++ + ++ +*++ peak 2392 Upper HA GLN 64 - HE22 GLN 64 5.50 8 0.08 0.25 +*+ + +++ + peak 394 Upper H LEU 65 - HG2 GLU 67 5.50 19 0.35 0.52 ++++++ +++++*+++++++ peak 2478 Upper H ARG 66 - QG1 VAL 88 4.01 6 0.08 0.27 ++ + + * + peak 2767 Upper HA ARG 66 - HB VAL 88 4.66 7 0.30 0.97 ++ ++ *+ + peak 586 Upper HA ARG 66 - QG1 VAL 88 5.10 9 0.08 0.25 ++ ++ * ++++ peak 3845 Upper HA ARG 66 - QG2 VAL 88 3.01 13 0.41 0.82 +++ ++++ ++ *+++ peak 8234 Upper QG ARG 66 - HG3 GLU 67 5.50 10 0.10 0.25 +++ + +* ++ + + peak 2459 Upper QG ARG 66 - QG2 VAL 88 4.41 13 0.26 0.49 +++ ++++ ++ ++*+ peak 3144 Upper H GLU 67 - HG LEU 68 5.50 6 0.27 0.93 *+ ++ ++ peak 2527 Upper H GLU 67 - HD2 ARG 70 5.50 6 0.11 0.40 * + + ++ + peak 2601 Upper H GLU 67 - HD3 ARG 70 5.50 6 0.07 0.26 * + + ++ + peak 2602 Upper H GLU 67 - QD1 LEU 84 5.50 11 0.14 0.36 + ++*+ ++ + ++ + peak 957 Upper QB GLU 67 - QD2 LEU 68 4.06 20 0.72 0.95 ++++++*+++++++++++++ peak 2463 Upper H CYS 69 - QD1 LEU 84 4.79 6 0.09 0.33 + + +* + + peak 8323 Upper HD2 ARG 70 - H ARG 74 5.50 6 0.07 0.25 +*+ + + + peak 2606 Upper HD2 ARG 70 - QD1 LEU 84 4.45 6 0.10 0.59 + + + ++ * peak 2570 Upper HZ2 TRP 72 - QD1 LEU 86 5.50 20 0.30 0.53 ++++++*+++++++++++++ peak 3081 Upper HH2 TRP 72 - HB2 LEU 86 5.50 6 0.07 0.24 +* + ++ + peak 3074 Upper HH2 TRP 72 - HA LEU 87 4.92 14 0.12 0.24 + +* +++++ ++++ ++ peak 120 Upper QD1 LEU 73 - H LEU 86 5.50 18 0.18 0.27 ++++ + ++++*++++++++ peak 1100 Upper QD2 LEU 73 - HG LEU 86 4.41 18 0.31 0.63 ++++ ++++++++++++*+ peak 3066 Upper HD2 PRO 75 - QD1 LEU 84 4.67 6 0.07 0.18 ++ + + +* peak 2683 Upper HA LYS 80 - HG LEU 84 3.81 10 0.47 1.00 ++++ *+ + ++ + peak 812 Upper HG2 MET 83 - QD1 LEU 87 5.50 7 0.07 0.20 + + ++ +* + peak 2948 Upper HB2 LEU 86 - H LEU 87 3.07 14 0.28 0.65 +++++ * + ++++ ++ + peak 1109 Upper H VAL 88 - HG2 PRO 112 5.50 16 0.22 0.46 +*+ ++++++++ +++++ peak 1116 Upper HB VAL 88 - H LEU 89 3.24 13 0.66 1.09 +++ ++++ *+ ++++ peak 1130 Upper HB VAL 88 - HD3 PRO 112 5.27 13 0.29 0.62 +++ ++++ ++ +*++ peak 586 Upper QG1 VAL 88 - QD1 LEU 362 3.34 20 0.95 1.18 +++++++++++*++++++++ peak 8300 Upper QG1 VAL 88 - QD2 LEU 362 3.05 20 0.77 1.05 ++++++*+++++++++++++ peak 8207 Upper QG2 VAL 88 - H LEU 89 3.89 6 0.05 0.19 * ++ ++ + peak 1138 Upper QG2 VAL 88 - HG3 PRO 112 5.34 7 0.07 0.33 ++ ++ ++ * peak 3778 Upper QD1 LEU 89 - HA GLU 90 4.08 7 0.20 0.64 + + *+ ++ + peak 1948 Upper QD2 LEU 89 - HA PRO 112 4.22 6 0.06 0.27 + + +* ++ peak 3744 Upper H GLU 90 - HD3 PRO 112 5.50 15 0.19 0.34 +++++ ++++ ++*+ ++ peak 411 Upper HE21 GLN 91 - H ALA 95 4.76 16 0.15 0.26 +++ ++++++ + ++ *+++ peak 447 Upper HE21 GLN 91 - HA ALA 95 5.47 20 0.41 0.65 +*++++++++++++++++++ peak 416 Upper HE22 GLN 91 - H ALA 95 5.50 6 0.07 0.40 * + ++ + + peak 446 Upper HA PHE 92 - QB ALA 95 4.05 20 0.73 0.96 ++++++++++++*+++++++ peak 1716 Upper QD PHE 92 - H ALA 95 3.61 8 0.08 0.15 + + * ++++ + peak 445 Upper QD PHE 92 - QD2 LEU 96 5.50 20 0.27 0.42 +++++++++++++++++*++ peak 153 Upper QD PHE 92 - HB VAL 119 5.50 12 0.10 0.31 ++ + + + +++ *++ + peak 3966 Upper QD PHE 92 - QB ALA 361 3.23 20 3.14 3.37 ++*+++++++++++++++++ peak 8145 Upper QD PHE 92 - QD2 LEU 362 3.38 11 0.35 0.91 +++ * + +++ + + + peak 8215 Upper QE PHE 92 - QD1 LEU 96 4.29 19 0.30 0.79 ++*++++++++++++ ++++ peak 165 Upper QE PHE 92 - QD2 LEU 96 4.26 20 0.49 0.68 +++++++++*++++++++++ peak 3349 Upper QE PHE 92 - HB VAL 119 4.05 6 0.05 0.18 ++ + + + * peak 157 Upper QE PHE 92 - QB ALA 361 3.18 20 1.50 1.75 ++*+++++++++++++++++ peak 8146 Upper QE PHE 92 - QD2 LEU 362 3.78 7 0.09 0.29 + * + +++ + peak 8216 Upper HZ PHE 92 - H VAL 119 5.50 7 0.08 0.20 + + + + + + * peak 627 Upper HZ PHE 92 - HB VAL 119 5.50 10 0.17 0.51 ++ + ++++ ++ * peak 3966 Upper HZ PHE 92 - QD1 LEU 362 3.69 20 0.69 0.89 ++++++*+++++++++++++ peak 8306 Upper H LEU 93 - QD1 LEU 96 5.50 15 0.26 0.92 + ++ + +++++ ++ +*++ peak 3357 Upper HG LEU 93 - QB ALA 115 3.73 13 0.12 0.25 +++ ++*+ ++ ++ ++ peak 1684 Upper QD1 LEU 93 - H SER 111 5.50 11 0.15 0.44 + + ++ +* +++++ peak 1265 Upper HA2 GLY 94 - HB2 LEU 96 5.50 20 0.24 0.33 +*++++++++++++++++++ peak 3340 Upper H ALA 95 - HG LEU 96 5.50 17 0.27 0.37 +* +++++++++++++ ++ peak 3361 Upper QB ALA 95 - QD PHE 350 3.01 20 3.40 3.64 ++++++++*+++++++++++ peak 8165 Upper QB ALA 95 - QE PHE 350 3.33 20 1.49 1.68 ++++++++*+++++++++++ peak 8164 Upper QB ALA 95 - QD TYR 352 3.67 20 1.39 1.62 ++++++++*+++++++++++ peak 8175 Upper QB ALA 95 - QE TYR 352 4.32 20 1.33 1.46 ++++++++*+++++++++++ peak 8176 Upper HA LEU 96 - H GLN 101 5.50 19 0.25 0.28 +* +++++++++++++++++ peak 3367 Upper HB2 LEU 96 - HA GLN 101 4.42 8 0.09 0.23 ++ *+ + ++ + peak 3509 Upper HB2 LEU 96 - HG2 GLN 101 4.77 10 0.10 0.20 ++ + + + *+++ + peak 4096 Upper HB3 LEU 96 - QD TYR 352 5.50 20 0.62 0.81 +++*++++++++++++++++ peak 8340 Upper HG LEU 96 - HE21 GLN 101 5.50 17 0.29 0.42 ++ +*+++++++++++ ++ peak 3361 Upper HG LEU 96 - HA VAL 119 3.95 20 0.48 1.02 +++*++++++++++++++++ peak 3944 Upper HG LEU 96 - QG1 VAL 119 4.28 11 0.24 0.73 +++ +* ++++ + + peak 3952 Upper HG LEU 96 - QG2 VAL 119 3.82 8 0.08 0.30 ++ * + + ++ + peak 3956 Upper QD1 LEU 96 - H ILE 100 4.55 17 0.37 0.49 ++ +++++++++++++ +* peak 234 Upper QD1 LEU 96 - HG12 ILE 100 5.49 17 0.15 0.24 ++ +++++++++++++ +* peak 3468 Upper QD1 LEU 96 - H GLN 105 5.50 19 0.28 0.50 ++ +++++*+++++++++++ peak 3359 Upper QD1 LEU 96 - H VAL 119 4.75 13 0.18 0.47 + ++++ ++++*++ + peak 1314 Upper QD2 LEU 96 - HG2 PRO 97 5.50 17 0.22 0.26 ++ ++++*++++++++ ++ peak 3411 Upper QD2 LEU 96 - HG12 ILE 100 5.50 16 0.11 0.15 ++ +++++++ +*+++ ++ peak 3469 Upper QD2 LEU 96 - H VAL 119 5.36 14 0.14 0.27 +++++++ +++*+ ++ peak 1315 Upper QD2 LEU 96 - QD TYR 352 3.68 20 0.47 0.58 ++*+++++++++++++++++ peak 8183 Upper QD2 LEU 96 - QE TYR 352 3.89 20 0.34 0.50 ++*+++++++++++++++++ peak 8182 Upper QB GLU 99 - HG12 ILE 100 4.31 9 0.07 0.15 + ++ + * ++++ peak 3476 Upper QD1 ILE 100 - QD ARG 123 4.54 13 0.11 0.17 + ++++ ++ ++ ++* + peak 2729 Upper QD1 ILE 100 - QD TYR 352 4.09 20 1.95 2.03 +++++*++++++++++++++ peak 8115 Upper QD1 ILE 100 - QE TYR 352 3.72 20 1.49 1.57 +++++*++++++++++++++ peak 8114 Upper HA GLN 101 - HB VAL 104 3.80 19 0.18 0.34 ++++++++++++++ ++++* peak 3508 Upper QB ALA 102 - HE21 GLN 105 5.50 8 0.07 0.22 ++ + + * ++ + peak 1223 Upper H VAL 104 - HB2 LEU 118 5.50 19 0.22 0.41 ++++++++++++++++*+ + peak 3907 Upper H VAL 104 - QD1 LEU 118 5.50 15 0.15 0.30 ++ +++ ++++++ + + +* peak 3922 Upper H GLN 107 - HD2 PRO 109 5.50 8 0.11 0.32 * +++ +++ + peak 3707 Upper HA PRO 109 - HG3 GLU 114 5.50 10 0.11 0.31 + ++ + ++ ++*+ peak 3862 Upper HB3 PRO 109 - HB2 SER 111 5.32 7 0.12 0.40 + + +++ + * peak 3740 Upper HB3 PRO 112 - QD1 LEU 362 4.30 20 0.63 0.78 +++++++++++*++++++++ peak 8267 Upper HA GLU 113 - H ALA 115 4.58 19 0.19 0.30 +++++++++++++*++++ + peak 567 Upper H GLU 114 - QB ALA 115 3.99 6 0.06 0.18 + + +++* peak 1689 Upper HA ALA 116 - HB VAL 119 4.23 12 0.31 0.73 +++ ++ +++* ++ + peak 3960 Upper QB ALA 116 - HA GLN 359 4.45 20 0.25 0.36 +++++++++*++++++++++ peak 2197 Upper QB ALA 116 - QB GLN 359 3.63 19 0.30 0.45 +++++++++*+++++++ ++ peak 1620 Upper QB ALA 116 - HG2 GLN 359 4.35 11 0.38 1.36 + +++ +++ *+++ peak 2206 Upper QB ALA 116 - HG3 GLN 359 4.01 20 0.49 0.71 +++++++++*++++++++++ peak 2205 Upper H ALA 117 - HG2 GLU 360 5.50 8 0.11 0.35 +++ + *+ + + peak 1290 Upper H VAL 119 - HB VAL 119 3.19 8 0.11 0.31 ++ + + + +* + peak 1309 Upper QG1 VAL 119 - H LEU 122 5.50 8 0.07 0.16 ++ + + + +* + peak 1328 Upper QG2 VAL 119 - HG LEU 122 4.07 10 0.11 0.35 +++++ * + ++ + peak 3955 Upper QG2 VAL 119 - QD ARG 123 3.99 11 0.14 0.52 +++++ ++ +*++ peak 1756 Upper QA GLY 121 - HB3 LEU 122 5.50 19 0.12 0.13 +++++++++*+ ++++++++ peak 3608 Upper QB ALA 343 - HB3 TRP 372 4.15 14 0.14 0.40 ++ + ++++++* +++ + peak 2633 Upper H ARG 344 - HB2 PHE 347 4.85 9 0.08 0.21 ++ + + ++ + + * peak 712 Upper H LEU 345 - HG LEU 345 3.64 9 0.08 0.25 ++ *++ ++ ++ peak 686 Upper HB3 LEU 345 - QD1 LEU 345 3.05 6 0.04 0.14 +* + + ++ peak 1939 Upper QD2 LEU 345 - H ARG 348 5.50 8 0.08 0.22 + *+ + + + + + peak 1954 Upper H ARG 346 - QD2 LEU 368 4.72 16 0.35 0.76 ++++ +*+++++++++ + peak 2532 Upper HB2 PHE 347 - QD2 LEU 368 3.41 8 0.10 0.32 * ++ + + + ++ peak 2483 Upper HB3 PHE 347 - QD2 LEU 368 4.47 6 0.07 0.26 + + + + *+ peak 2508 Upper QD PHE 347 - HG LEU 365 4.79 7 0.11 0.64 + + + + ++ * peak 305 Upper QE PHE 347 - HB3 LEU 368 5.12 6 0.08 0.37 + + + + * + peak 2524 Upper HZ PHE 347 - H CYS 369 5.50 8 0.15 0.66 + + + + ++ *+ peak 86 Upper HZ PHE 347 - HA CYS 369 5.50 19 0.32 0.53 ++ +++++++++*+++++++ peak 285 Upper HZ PHE 347 - HG LEU 387 4.28 6 0.07 0.35 + + ++ +* peak 296 Upper HZ PHE 347 - QD1 LEU 387 4.42 6 0.06 0.17 * + + +++ peak 8274 Upper HZ PHE 347 - HG3 GLN 391 4.24 7 0.08 0.34 +*+ ++ + + peak 295 Upper H PHE 350 - QD1 LEU 368 5.50 10 0.29 0.75 + + ++*+ ++++ peak 778 Upper HA PHE 350 - QD2 LEU 365 5.25 6 0.08 0.37 + + + + +* peak 2035 Upper HB2 PHE 350 - QD1 LEU 368 5.17 10 0.09 0.19 + + + ++ +++ +* peak 2013 Upper QD PHE 350 - HA PHE 392 5.47 10 0.16 0.53 +++ * +++ +++ peak 3240 Upper QE PHE 350 - H LEU 362 5.22 6 0.07 0.19 * + + + + + peak 78 Upper QE PHE 350 - HB2 GLN 364 4.83 18 0.51 1.21 ++++++ ++++++ +++*++ peak 264 Upper QE PHE 350 - QD2 LEU 365 4.89 14 0.18 0.44 ++*+ ++++++ +++ + peak 272 Upper QB TYR 352 - QB ALA 395 4.35 18 0.46 0.66 ++++++++++ ++ +++++* peak 2059 Upper QB TYR 352 - QD2 LEU 396 4.92 18 0.25 0.56 +*++++++++++++++ ++ peak 2060 Upper QD TYR 352 - HA GLU 354 4.61 6 0.08 0.28 + + + + *+ peak 2184 Upper QD TYR 352 - H THR 356 4.34 20 0.26 0.36 ++++++++*+++++++++++ peak 63 Upper QD TYR 352 - QB ALA 395 4.48 20 0.41 0.53 +++++++++++++++++++* peak 246 Upper QD TYR 352 - HB3 LEU 396 3.93 20 0.46 0.54 +++++++++++++++*++++ peak 249 Upper QD TYR 352 - QD2 LEU 396 3.55 20 0.66 0.93 ++*+++++++++++++++++ peak 252 Upper QD TYR 352 - HD3 PRO 397 4.39 13 0.13 0.21 ++ ++ ++ ++++ * ++ peak 241 Upper QD TYR 352 - QD1 ILE 400 4.80 20 0.39 0.46 +++++++++++++++*++++ peak 3486 Upper QE TYR 352 - QG2 THR 356 5.16 20 0.30 0.36 ++++++++++++*+++++++ peak 236 Upper QE TYR 352 - HB2 PRO 358 5.50 20 0.46 0.58 ++++++++*+++++++++++ peak 2168 Upper QE TYR 352 - HG2 PRO 358 4.01 9 0.10 0.17 + + *+ + +++ + peak 231 Upper QE TYR 352 - QD2 LEU 396 3.63 14 0.13 0.26 +*++ +++ + ++ +++ + peak 240 Upper HA GLU 353 - H ALA 355 4.33 20 0.35 0.47 ++++++++*+++++++++++ peak 3905 Upper HA THR 356 - HB2 GLU 360 4.55 9 0.09 0.26 ++++ + *+ + + peak 2107 Upper HA THR 356 - HG3 GLU 360 4.58 14 0.24 0.53 +++ ++ + ++ ++*+++ peak 2226 Upper QG2 THR 356 - HD3 PRO 358 5.37 7 0.08 0.21 + ++ ++ *+ peak 1764 Upper QG2 THR 356 - H GLU 360 4.48 9 0.11 0.23 +* + +++ +++ peak 1776 Upper QG2 THR 356 - HG2 GLU 360 4.37 7 0.16 0.60 * + + + ++ + peak 2231 Upper HB2 PRO 358 - QE PHE 392 4.87 20 0.94 1.04 ++++++++*+++++++++++ peak 2170 Upper HB2 PRO 358 - QG1 VAL 419 5.24 17 0.50 1.12 + +++++*++++++++ ++ peak 2133 Upper HB3 PRO 358 - QD2 LEU 396 4.17 17 0.35 0.92 +*++++++++++++++ + peak 1747 Upper HG3 PRO 358 - HZ PHE 392 5.50 20 1.17 1.27 +++++++*++++++++++++ peak 2165 Upper HD2 PRO 358 - QB ALA 395 4.43 18 0.37 0.56 ++++++++++ ++ +++++* peak 8166 Upper H GLN 359 - QD1 LEU 362 5.50 11 0.11 0.21 +++ + *++ +++ + peak 842 Upper HA GLN 359 - HB2 LEU 362 4.05 19 0.34 0.49 ++++++ +++++++++*+++ peak 1874 Upper HA GLN 359 - QD2 LEU 362 5.50 20 0.30 0.49 ++++++++++*+++++++++ peak 2195 Upper HE21 GLN 359 - QB ALA 416 4.40 16 0.34 0.54 +++++ +++++*++ + ++ peak 850 Upper HE22 GLN 359 - QB ALA 416 4.52 10 0.10 0.24 +++ + ++*+ + + peak 856 Upper HB3 GLU 360 - HE21 GLN 364 5.07 6 0.06 0.27 + + ++* + peak 916 Upper HG3 GLU 360 - H GLN 364 5.50 6 0.07 0.26 + + + + +* peak 2241 Upper HG3 GLU 360 - HE22 GLN 364 4.32 10 0.15 0.57 *+++ + ++ +++ peak 923 Upper H LEU 362 - HG2 GLN 364 5.50 13 0.13 0.26 + ++* ++ +++++ + + peak 879 Upper H LEU 362 - HB3 LEU 365 5.50 11 0.17 0.50 + +++ + ++++ * + peak 2390 Upper H LEU 362 - HG LEU 365 5.50 6 0.07 0.29 + + ++ * + peak 2392 Upper HA LEU 362 - HG2 GLN 391 5.50 13 0.29 0.96 *+ +++ +++ + ++++ peak 3222 Upper HG LEU 362 - QD1 LEU 365 4.76 7 0.15 0.81 + + + ++* + peak 2280 Upper HG LEU 362 - HB3 PRO 412 5.50 7 0.15 0.67 + + + *++ + peak 2282 Upper QD1 LEU 362 - HA PRO 412 4.48 15 0.14 0.25 ++++++ + +++ *++ ++ peak 3745 Upper QD1 LEU 362 - H GLU 413 5.45 20 0.46 0.61 ++++++++++++*+++++++ peak 2307 Upper QD1 LEU 362 - HA GLU 413 4.94 20 0.63 0.87 ++++++++++++++++*+++ peak 3837 Upper QD1 LEU 362 - H ALA 416 5.50 20 0.84 1.18 +++++++++++++++++++* peak 978 Upper QD2 LEU 362 - H LEU 365 5.50 13 0.27 0.54 +++ + *+ ++++ +++ peak 938 Upper QD2 LEU 362 - HB3 LEU 365 5.50 7 0.11 0.42 +++ + + + * peak 2367 Upper QD2 LEU 362 - QD1 LEU 365 4.21 7 0.08 0.34 *++ + + + + peak 2261 Upper QD2 LEU 362 - HA VAL 388 5.50 7 0.09 0.41 *+ + + + + + peak 3141 Upper QD2 LEU 362 - HB3 PHE 392 4.76 11 0.12 0.38 *+ + ++ ++++ ++ peak 8212 Upper QD2 LEU 362 - HA PRO 412 4.87 20 0.34 0.48 ++++++++++++++++++*+ peak 3746 Upper QD2 LEU 362 - HB3 PRO 412 3.47 9 0.09 0.25 + + + + * + +++ peak 2265 Upper H ALA 363 - QD1 LEU 365 4.95 7 0.05 0.19 *++ ++ ++ peak 906 Upper QB ALA 363 - HG2 GLU 367 5.50 11 0.18 0.44 +++ ++ + +*+ + + peak 2456 Upper H GLN 364 - HG LEU 365 5.50 10 0.41 0.97 * ++ ++ + + ++ + peak 2392 Upper HA GLN 364 - HE22 GLN 364 5.50 9 0.11 0.34 *++ + ++++ + peak 394 Upper H LEU 365 - HG2 GLU 367 5.50 15 0.29 0.51 +++ +++ ++++ ++ +*+ peak 2478 Upper HA LEU 365 - QD1 LEU 368 3.77 7 0.08 0.32 + + ++ + *+ peak 2485 Upper QD1 LEU 365 - HB3 PRO 412 4.30 6 0.06 0.26 * + + ++ + peak 3795 Upper QD2 LEU 365 - HA PHE 392 4.36 7 0.07 0.29 ++ + ++ + * peak 3229 Upper H ARG 366 - QG1 VAL 388 4.01 9 0.13 0.44 + + ++ ++ * + + peak 2767 Upper HA ARG 366 - HB VAL 388 4.66 11 0.44 0.90 + ++ +++ + + * ++ peak 586 Upper HA ARG 366 - QG1 VAL 388 5.10 7 0.08 0.34 + + + ++ * + peak 3845 Upper HA ARG 366 - QG2 VAL 388 3.01 9 0.24 0.77 + + + +++ + + * peak 8234 Upper QG ARG 366 - QG2 VAL 388 4.41 9 0.15 0.45 + * + +++ + + + peak 3144 Upper H GLU 367 - HG LEU 368 5.50 14 0.66 1.12 ++ + + ++++ +*++ ++ peak 2527 Upper H GLU 367 - QD1 LEU 384 5.50 13 0.19 0.56 + ++ ++ + ++ ++ + *+ peak 957 Upper QB GLU 367 - QD2 LEU 368 4.06 19 0.56 0.83 ++++++*++++++++ ++++ peak 2463 Upper H CYS 369 - QD1 LEU 384 4.79 9 0.13 0.44 * + +++ + + + + peak 8323 Upper HB2 CYS 369 - QD1 LEU 384 4.32 6 0.06 0.17 +++ +* + peak 3002 Upper HB3 CYS 369 - HB3 LEU 373 4.08 7 0.07 0.25 + * ++ + + + peak 8275 Upper H ARG 370 - QD1 LEU 384 3.41 7 0.09 0.33 * ++ + + ++ peak 8321 Upper HD2 ARG 370 - H ARG 374 5.50 9 0.10 0.25 + + + +++ + *+ peak 2606 Upper HZ2 TRP 372 - QD1 LEU 386 5.50 20 0.26 0.43 +++++++*++++++++++++ peak 3081 Upper HH2 TRP 372 - HA LEU 387 4.92 17 0.17 0.49 +++++++++++ *+++++ peak 120 Upper QD1 LEU 373 - QD1 LEU 384 3.06 7 0.08 0.33 + + + *+ ++ peak 8312 Upper QD1 LEU 373 - H LEU 386 5.50 17 0.18 0.60 +++++++ ++++ *+ ++++ peak 1100 Upper QD2 LEU 373 - HG LEU 386 4.41 18 0.37 0.84 +++++++++++++*+ + ++ peak 3066 Upper HD2 PRO 375 - QD1 LEU 384 4.67 7 0.07 0.19 + + + + +* + peak 2683 Upper H GLU 376 - QG1 VAL 377 5.50 6 0.07 0.28 +* + + + + peak 2770 Upper H GLU 376 - QG2 VAL 377 4.03 6 0.05 0.25 +* + + + + peak 1007 Upper HA GLU 376 - QG2 VAL 377 5.12 6 0.07 0.27 +* + + + + peak 1736 Upper HG2 GLU 376 - QG1 VAL 377 3.10 6 0.24 0.84 ++ * + + + peak 2779 Upper HG2 GLU 376 - QG2 VAL 377 4.10 6 0.04 0.17 ++ + + + * peak 2754 Upper HG3 GLU 376 - QG1 VAL 377 4.36 6 0.09 0.32 ++ * + + + peak 2753 Upper HB VAL 377 - HG2 ARG 378 4.34 6 0.05 0.19 +* + + + + peak 2775 Upper H ARG 378 - HD2 ARG 378 5.16 6 0.04 0.16 *+ + + + + peak 1020 Upper HA LYS 380 - HG LEU 384 3.81 10 0.47 1.00 * ++ ++ + ++ + + peak 812 Upper HA MET 383 - HG LEU 386 4.64 6 0.11 0.44 + *+ + + + peak 2976 Upper HG2 MET 383 - QD1 LEU 387 5.50 8 0.12 0.75 + ++ + ++ + * peak 2948 Upper HB2 LEU 386 - H LEU 387 3.07 12 0.22 0.59 + ++*++++ ++ + + peak 1109 Upper H VAL 388 - HG2 PRO 412 5.50 14 0.21 0.44 + ++ ++ ++* ++++++ peak 1116 Upper HB VAL 388 - H LEU 389 3.24 9 0.47 1.08 + * + +++ + + + peak 1130 Upper HB VAL 388 - HD3 PRO 412 5.27 9 0.23 0.68 + + + +++ * + + peak 586 Upper QG2 VAL 388 - H LEU 389 3.89 6 0.06 0.17 +* + + + + peak 1138 Upper QG2 VAL 388 - HG2 PRO 412 3.93 10 0.10 0.35 ++ +++ + + * ++ peak 8232 Upper QG2 VAL 388 - HG3 PRO 412 5.34 11 0.13 0.39 + ++ +++ + + * ++ peak 3778 Upper HA LEU 389 - QD2 LEU 389 2.93 7 0.11 0.40 * ++ + + ++ peak 856 Upper QD1 LEU 389 - HA GLU 390 4.08 9 0.25 0.64 ++ ++ + + + *+ peak 1948 Upper QD1 LEU 389 - HA SER 411 4.02 9 0.07 0.23 + + + + + + * ++ peak 3193 Upper QD2 LEU 389 - HA PRO 412 4.22 7 0.09 0.31 + +* + + ++ peak 3744 Upper QD2 LEU 389 - H GLU 414 5.19 7 0.10 0.39 + +* + + ++ peak 1279 Upper H GLU 390 - HD3 PRO 412 5.50 16 0.18 0.30 ++ *++++++++ +++ ++ peak 411 Upper HE21 GLN 391 - H ALA 395 4.76 20 0.23 0.39 ++++++++++++++++++*+ peak 447 Upper HE21 GLN 391 - HA ALA 395 5.47 19 0.40 0.65 +++++*+++++++ ++++++ peak 416 Upper HE22 GLN 391 - H ALA 395 5.50 7 0.10 0.38 ++ ++ + +* peak 446 Upper HA PHE 392 - QB ALA 395 4.05 19 0.63 0.86 +*+++++++++++ ++++++ peak 1716 Upper QD PHE 392 - H ALA 395 3.61 12 0.10 0.19 + ++ +++ ++ +*++ peak 445 Upper QD PHE 392 - QD2 LEU 396 5.50 20 0.27 0.40 +++++++++++++*++++++ peak 153 Upper QD PHE 392 - HB VAL 419 5.50 10 0.10 0.24 +* +++ + ++ ++ peak 3966 Upper QE PHE 392 - QD1 LEU 396 4.29 20 0.32 0.77 ++*+++++++++++++++++ peak 165 Upper QE PHE 392 - QD2 LEU 396 4.26 20 0.52 0.71 +++++++++++++++*++++ peak 3349 Upper HZ PHE 392 - H VAL 419 5.50 7 0.09 0.41 + +++ ++ * peak 627 Upper HZ PHE 392 - HB VAL 419 5.50 8 0.14 0.52 * + +++ + + + peak 3966 Upper H LEU 393 - QD1 LEU 396 5.50 17 0.28 0.94 +++ ++++ ++++*++ +++ peak 3357 Upper HG LEU 393 - QB ALA 415 3.73 8 0.07 0.19 +++ ++ * + + peak 1684 Upper QD1 LEU 393 - H SER 411 5.50 12 0.16 0.41 ++++ ++ *+++++ peak 1265 Upper QD1 LEU 393 - H ALA 415 5.50 10 0.19 0.55 +++ ++ + +++* peak 3299 Upper HA2 GLY 394 - HB2 LEU 396 5.50 18 0.21 0.31 ++++++++++ *+ ++++++ peak 3340 Upper H ALA 395 - HG LEU 396 5.50 17 0.27 0.37 ++ +++++++ ++ ++++*+ peak 3361 Upper HA LEU 396 - H GLN 401 5.50 20 0.26 0.29 *+++++++++++++++++++ peak 3367 Upper HB2 LEU 396 - HA GLN 401 4.42 7 0.08 0.19 *+ + + + + + peak 3509 Upper HB2 LEU 396 - HG2 GLN 401 4.77 11 0.10 0.20 ++ + + + + *+ +++ peak 4096 Upper HG LEU 396 - HE21 GLN 401 5.50 17 0.29 0.42 ++ +++++++ ++ ++++*+ peak 3361 Upper HG LEU 396 - HA VAL 419 3.95 20 0.47 1.13 ++++++++++*+++++++++ peak 3944 Upper HG LEU 396 - QG1 VAL 419 4.28 11 0.27 0.65 + + *++ ++++ + + peak 3952 Upper HG LEU 396 - QG2 VAL 419 3.82 6 0.09 0.47 + + + + + * peak 3956 Upper QD1 LEU 396 - H ILE 400 4.55 17 0.38 0.49 ++ +++++++ ++ +++++* peak 234 Upper QD1 LEU 396 - HG12 ILE 400 5.49 17 0.15 0.25 ++ +++++++ ++ +++++* peak 3468 Upper QD1 LEU 396 - H GLN 405 5.50 20 0.32 0.48 *+++++++++++++++++++ peak 3359 Upper QD1 LEU 396 - H VAL 419 4.75 13 0.17 0.34 +++++ +++ +++*+ peak 1314 Upper QD2 LEU 396 - HG2 PRO 397 5.50 17 0.22 0.27 +* +++++++ ++ ++++++ peak 3411 Upper QD2 LEU 396 - HG12 ILE 400 5.50 13 0.10 0.14 * + ++++ ++ + ++++ peak 3469 Upper QD2 LEU 396 - H VAL 419 5.36 15 0.15 0.26 +++ + ++*+++ +++++ peak 1315 Upper QD1 ILE 400 - QD ARG 423 4.54 12 0.11 0.21 + + *++++++ +++ peak 2729 Upper HA GLN 401 - HB VAL 404 3.80 17 0.19 0.57 +++ ++++++++++*++ + peak 3508 Upper H VAL 404 - HB2 LEU 418 5.50 18 0.23 0.46 ++++++++++++*++ +++ peak 3907 Upper H VAL 404 - QD1 LEU 418 5.50 14 0.14 0.27 ++ +++++ +++*+ ++ peak 3922 Upper H GLN 407 - HD2 PRO 409 5.50 8 0.13 0.45 + * ++ +++ + peak 3707 Upper HA PRO 409 - HG3 GLU 414 5.50 10 0.10 0.25 ++* +++++ + + peak 3862 Upper HB3 PRO 409 - HB2 SER 411 5.32 8 0.14 0.43 + * ++ ++ + + peak 3740 Upper HA GLU 413 - H ALA 415 4.58 18 0.18 0.25 +*+++++++ +++++++++ peak 567 Upper HA ALA 416 - HB VAL 419 4.23 10 0.24 0.68 + + ++ +*++ + + peak 3960 Upper H VAL 419 - HB VAL 419 3.19 6 0.08 0.35 + + + + + * peak 1309 Upper QG2 VAL 419 - HG LEU 422 4.07 8 0.09 0.40 ++ + +++ + * peak 3955 Upper QG2 VAL 419 - QD ARG 423 3.99 9 0.12 0.35 ++ + + + +++* peak 1756 Upper HB3 ASP 420 - H LEU 422 5.50 9 0.08 0.21 +++ + ++ * ++ peak 1323 Upper QA GLY 421 - HB3 LEU 422 5.50 17 0.12 0.15 + +++++++++++++++ * peak 3608 VdW CG PHE 47 - C PHE 47 2.90 18 0.22 0.25 + +++++*+++++++ ++++ VdW CZ PHE 47 - HB3 LEU 87 2.60 9 0.16 0.34 + + +++ + +*+ VdW CZ PHE 50 - HB3 GLU 60 2.60 8 0.19 0.49 + + + + ++* + VdW CZ PHE 50 - CG GLU 60 3.20 6 0.09 0.30 + ++ + + * VdW HZ PHE 50 - HB3 GLU 60 2.00 11 0.20 0.31 + *+ + ++++ + ++ VdW HB2 TYR 52 - CA PRO 58 2.60 20 0.31 0.37 +*++++++++++++++++++ VdW CG TYR 52 - C TYR 52 2.90 20 0.24 0.24 ++++++++*+++++++++++ VdW CG TYR 52 - HD3 PRO 58 2.60 19 0.38 0.55 ++++++++ ++++*++++++ VdW CD1 TYR 52 - C TYR 52 3.10 8 0.14 0.39 * + +++ ++ + VdW CD1 TYR 52 - CD PRO 58 3.20 6 0.08 0.25 + ++ ++ * VdW CD1 TYR 52 - HD3 PRO 58 2.60 8 0.24 0.66 + + +++ ++ * VdW CD2 TYR 52 - C TYR 52 3.10 12 0.21 0.39 + +*+ ++ +++ ++ + VdW CD2 TYR 52 - CD PRO 58 3.20 7 0.13 0.31 + + + +* + + VdW CD2 TYR 52 - HD3 PRO 58 2.60 12 0.38 0.75 + +++ ++ ++* ++ + VdW OH TYR 52 - OH TYR 352 2.60 20 0.69 0.75 ++++++++++++++++++*+ VdW CB GLU 53 - HB THR 56 2.60 13 0.20 0.25 ++*+ ++++++ + ++ VdW O GLU 54 - CD1 ILE 400 2.90 20 0.43 0.49 *+++++++++++++++++++ VdW HA ALA 55 - CD1 ILE 400 2.60 20 0.27 0.33 +++++++++++++++*++++ VdW CG2 THR 56 - C THR 56 2.90 10 0.20 0.23 +++ ++ * ++ + + VdW O THR 56 - O GLY 57 2.60 20 0.51 0.61 ++++*+++++++++++++++ VdW HA2 GLY 57 - CD PRO 58 2.60 14 0.20 0.25 + *+++ + ++++++++ VdW HA3 GLY 57 - CD1 LEU 396 2.60 11 0.19 0.28 + *+ +++ ++ ++ + VdW CD PRO 58 - CG PRO 358 3.20 8 0.20 0.31 + ++ + *+ ++ VdW CB PRO 58 - CA ALA 95 3.20 20 0.37 0.49 ++*+++++++++++++++++ VdW CB PRO 58 - HA ALA 95 2.60 20 0.75 0.96 ++*+++++++++++++++++ VdW HB2 PRO 58 - CA ALA 95 2.60 8 0.18 0.38 ++* ++ + + + VdW HB2 PRO 58 - HA ALA 95 2.00 20 0.56 0.78 +++*++++++++++++++++ VdW HB2 PRO 58 - OE1 GLN 359 2.30 15 0.23 0.38 +++ + ++++*+++ + ++ VdW CG PRO 58 - HA ALA 95 2.60 18 0.38 0.60 +++ ++++ ++++++++*++ VdW CG PRO 58 - HD2 PRO 358 2.60 20 0.41 0.52 ++++++++*+++++++++++ VdW HG2 PRO 58 - HG2 PRO 358 2.00 20 0.32 0.38 +++++++++++++*++++++ VdW HG3 PRO 58 - O ALA 95 2.30 16 0.35 0.49 ++ ++++ ++++++*+ ++ VdW HG3 PRO 58 - HD2 PRO 358 2.00 7 0.20 0.39 + + +* ++ + VdW HD2 PRO 58 - CG PRO 358 2.60 20 0.44 0.57 +++++++++++++*++++++ VdW HD2 PRO 58 - HG3 PRO 358 2.00 11 0.24 0.41 + + ++ + +*++ ++ VdW CA GLN 59 - NE2 GLN 359 3.05 17 0.23 0.30 +++ ++++++++++* + ++ VdW HA GLN 59 - NE2 GLN 359 2.45 20 0.44 0.64 ++++++++++++++*+++++ VdW CB GLN 59 - HB2 ALA 395 2.60 9 0.12 0.34 ++ + ++ * + ++ VdW HB3 GLN 59 - HB2 ALA 395 2.00 6 0.09 0.29 + + +* + + VdW CG GLN 59 - CD1 PHE 392 3.20 8 0.13 0.34 + + *+ + ++ + VdW CG GLN 59 - CE1 PHE 392 3.20 10 0.15 0.37 * ++ ++ + + ++ + VdW CG GLN 59 - CE2 PHE 392 3.20 10 0.15 0.32 + +*++ + + ++ + VdW CG GLN 59 - CD2 PHE 392 3.20 10 0.15 0.38 + ++*+ + + ++ + VdW HG2 GLN 59 - CG PHE 392 2.60 20 0.42 0.53 +++++++*++++++++++++ VdW HG2 GLN 59 - CD1 PHE 392 2.60 18 0.29 0.43 + ++++++*+ +++++++++ VdW HG2 GLN 59 - CD2 PHE 392 2.60 16 0.28 0.46 ++ +++*++ + + ++++++ VdW OE1 GLN 59 - HB2 PRO 358 2.30 17 0.29 0.42 ++ +++*+++ ++ ++++++ VdW NE2 GLN 59 - CA GLN 359 3.05 19 0.23 0.30 +++++++*++ +++++++++ VdW NE2 GLN 59 - HA GLN 359 2.45 20 0.41 0.46 +++++++*++++++++++++ VdW HE22 GLN 59 - CB ALA 361 2.55 6 0.15 0.26 + + ++ +* VdW C GLN 59 - N ALA 61 2.95 16 0.22 0.28 ++ ++*++ +++++++++ VdW C GLN 59 - H ALA 61 2.45 13 0.22 0.34 ++ +++++ *+ +++ + VdW C GLN 59 - CZ PHE 392 3.10 20 0.39 0.47 +*++++++++++++++++++ VdW C GLN 59 - HZ PHE 392 2.50 20 0.38 0.49 +*++++++++++++++++++ VdW O GLN 59 - N ALA 61 2.75 15 0.22 0.34 ++ ++*++ ++ ++++++ VdW O GLN 59 - CZ PHE 392 2.90 20 0.28 0.38 +++++++++++++++*++++ VdW O GLN 59 - HZ PHE 392 2.30 15 0.24 0.36 +*+ + +++ ++ +++ +++ VdW O GLN 59 - CE2 PHE 392 2.90 8 0.12 0.33 + + *+ + ++ + VdW N GLU 60 - HZ PHE 392 2.45 12 0.22 0.33 ++* ++ ++ + ++++ VdW CA GLU 60 - HZ PHE 392 2.60 20 0.25 0.33 ++*+++++++++++++++++ VdW HA GLU 60 - HZ PHE 392 2.00 12 0.21 0.30 +*+++++++++ + VdW HA GLU 60 - CB ALA 416 2.60 17 0.31 0.51 + +++*++ ++++++++++ VdW HG2 GLU 60 - O ALA 416 2.30 7 0.12 0.43 + + + +*+ + VdW HG3 GLU 60 - C GLU 60 2.50 8 0.12 0.33 + + ++ ++ + * VdW C ALA 61 - HG LEU 65 2.50 9 0.25 0.59 + ++ +++ +* + VdW O ALA 61 - C LEU 62 2.80 19 0.30 0.40 +++++++*+++++++++++ VdW O ALA 61 - N ALA 63 2.75 18 0.28 0.46 +++++ +++++*+++++++ VdW O ALA 61 - N GLN 64 2.75 8 0.17 0.32 + + +*++ + + VdW O ALA 61 - N LEU 65 2.75 14 0.22 0.30 + ++ +++ + +++ +*++ VdW O ALA 61 - H LEU 65 1.80 12 0.20 0.26 + + +++ +++ +*++ VdW O ALA 61 - HG LEU 65 2.30 9 0.16 0.43 + +* +++ ++ + VdW O ALA 61 - HD12 LEU 65 2.30 7 0.13 0.43 + + + * +++ VdW HB2 LEU 62 - HE2 PHE 392 2.00 7 0.19 0.61 + *+ + ++ + VdW CD1 LEU 62 - CD1 LEU 362 3.20 6 0.09 0.31 ++* + + + VdW CB ALA 63 - O GLU 413 2.90 9 0.16 0.36 + + *+ +++ ++ VdW CB ALA 63 - CB ALA 416 3.20 8 0.15 0.31 +++ + ++* + VdW HB3 ALA 63 - O GLU 413 2.30 7 0.10 0.28 +++ * + + + VdW N LEU 65 - CD1 LEU 65 3.05 6 0.12 0.36 + + *+ + + VdW CD2 LEU 65 - HG3 GLN 91 2.60 6 0.15 0.45 + + ++ + * VdW O LEU 65 - SG CYS 69 3.10 17 0.33 0.49 +++++++ +++ +*+++++ VdW HB2 CYS 69 - HG LEU 87 2.00 6 0.12 0.28 + * + + + + VdW SG CYS 69 - HB2 LEU 87 2.80 7 0.14 0.52 + + + +* + + VdW CG TRP 72 - C TRP 72 2.90 13 0.21 0.25 ++++ + ++++ ++ *+ VdW CD1 TRP 72 - C TRP 72 3.10 20 0.38 0.41 ++++++++++++++++*+++ VdW O LEU 73 - CB ARG 74 2.90 6 0.16 0.25 * + + + + + VdW HA ARG 74 - CD PRO 75 2.60 20 0.30 0.31 +++++++++++++*++++++ VdW C ARG 74 - H GLU 76 2.45 17 0.26 0.36 ++++ ++ +++*+++ ++++ VdW H LYS 80 - CG LYS 80 2.55 11 0.15 0.25 +++++ *+ + ++ + VdW O LYS 80 - HB2 LEU 84 2.30 10 0.16 0.33 ++++ ++ + *+ + VdW N LEU 84 - CD1 LEU 84 3.05 7 0.10 0.25 *+ + + + + + VdW CA LEU 84 - CD1 LEU 84 3.00 7 0.10 0.24 + +* ++ ++ VdW O LEU 84 - CG1 VAL 88 2.90 8 0.14 0.35 + + ++ + *++ VdW HA GLU 85 - CG1 VAL 88 2.60 12 0.19 0.40 +++ +*++ + ++++ VdW H LEU 87 - CD2 LEU 87 2.55 11 0.22 0.45 + ++ ++ ++* ++ + VdW CA LEU 89 - HD23 LEU 89 2.60 7 0.09 0.28 + + + + +*+ VdW HB2 LEU 89 - HA SER 111 2.00 7 0.12 0.29 + ++ +* + + VdW HB2 LEU 89 - C SER 111 2.50 9 0.21 0.52 *++ ++ ++ ++ VdW HG LEU 89 - N GLU 90 2.45 7 0.10 0.38 + * ++ ++ + VdW HG LEU 89 - N SER 111 2.45 7 0.18 0.56 * + ++ + ++ VdW CD1 LEU 89 - N GLU 90 3.05 13 0.23 0.38 + + + +++++ + *+++ VdW CD2 LEU 89 - C LEU 89 3.10 13 0.31 0.63 + + + +++++ * ++++ VdW CD GLN 91 - C GLN 91 3.00 13 0.22 0.35 ++ ++++ +*+++ ++ VdW CD GLN 91 - O GLN 91 2.80 18 0.29 0.40 ++++++*+ ++++++++++ VdW NE2 GLN 91 - O GLN 91 2.75 10 0.22 0.38 +++ +++* + + + VdW O GLN 91 - N GLY 94 2.75 6 0.18 0.24 + ++ + + * VdW CG PHE 92 - HG2 GLN 359 2.60 16 0.34 0.57 +++++ +++++++* + ++ VdW CD1 PHE 92 - C PHE 92 3.10 10 0.22 0.49 + ++ + * + +++ + VdW CD1 PHE 92 - CG GLN 359 3.20 8 0.13 0.38 + + + + ++* + VdW CD1 PHE 92 - HG2 GLN 359 2.60 11 0.21 0.45 ++ + + ++++* + + VdW HD1 PHE 92 - C PHE 92 2.50 10 0.20 0.48 + ++ + * + +++ + VdW HD1 PHE 92 - N LEU 93 2.45 8 0.12 0.31 + ++ * + + ++ VdW CE1 PHE 92 - HA ALA 116 2.60 8 0.13 0.41 + ++ + +*+ + VdW CE1 PHE 92 - CG GLN 359 3.20 8 0.13 0.31 + + * + +++ + VdW CE1 PHE 92 - O GLN 359 2.90 8 0.11 0.27 + ++ + * + + + VdW CZ PHE 92 - CB ALA 116 3.20 15 0.29 0.53 +++ ++++ ++++* +++ VdW CZ PHE 92 - HB1 ALA 116 2.60 10 0.22 0.68 +++ ++ + ++* + VdW CZ PHE 92 - HB3 ALA 116 2.60 6 0.17 0.65 + + + * + + VdW CZ PHE 92 - C GLN 359 3.10 20 0.39 0.46 +++++++++++++*++++++ VdW CZ PHE 92 - O GLN 359 2.90 19 0.27 0.38 +++++++++++++*+++ ++ VdW HZ PHE 92 - HB1 ALA 116 2.00 7 0.15 0.51 + + ++ ++ * VdW HZ PHE 92 - C GLN 359 2.50 20 0.39 0.51 +++*++++++++++++++++ VdW HZ PHE 92 - O GLN 359 2.30 15 0.22 0.35 +++ ++ +++++*+++ + VdW HZ PHE 92 - N GLU 360 2.45 12 0.24 0.44 ++* + ++ ++ ++ ++ VdW HZ PHE 92 - CA GLU 360 2.60 17 0.27 0.38 ++* ++++++++++++ ++ VdW HZ PHE 92 - HA GLU 360 2.00 14 0.23 0.30 ++* ++ +++++++ ++ VdW CE2 PHE 92 - HA ALA 116 2.60 7 0.14 0.40 + * + +++ + VdW CE2 PHE 92 - CG GLN 359 3.20 8 0.13 0.37 + ++ + * + + + VdW CE2 PHE 92 - O GLN 359 2.90 6 0.11 0.29 + * + + + + VdW CD2 PHE 92 - C PHE 92 3.10 10 0.22 0.46 * ++ + + +++ + + VdW CD2 PHE 92 - CG GLN 359 3.20 6 0.12 0.35 * + + + + + VdW CD2 PHE 92 - HG2 GLN 359 2.60 14 0.24 0.47 +++++ * ++++ + + ++ VdW HD2 PHE 92 - C PHE 92 2.50 10 0.20 0.45 + ++ + + +++ * + VdW HD2 PHE 92 - N LEU 93 2.45 9 0.13 0.32 + + + + +++ * + VdW C PHE 92 - N GLY 94 2.95 20 0.26 0.29 +++++++++++++*++++++ VdW C PHE 92 - H GLY 94 2.45 20 0.32 0.38 +++++++++++++*++++++ VdW O PHE 92 - N GLY 94 2.75 19 0.27 0.35 ++++++++ ++++++++*++ VdW CA LEU 93 - CD1 LEU 93 3.00 15 0.18 0.27 ++++++++ +++ +* ++ VdW HA LEU 93 - CD1 LEU 93 2.60 14 0.21 0.34 +* +++++ +++ ++ ++ VdW C LEU 93 - H ALA 95 2.45 20 0.29 0.36 +++*++++++++++++++++ VdW C GLY 94 - N LEU 96 2.95 18 0.22 0.30 +++++++ ++++++++*++ VdW C GLY 94 - H LEU 96 2.45 19 0.29 0.55 ++++++++ ++++++++*++ VdW O GLY 94 - N LEU 96 2.75 7 0.20 0.32 + + + ++ *+ VdW CB ALA 95 - HD12 LEU 96 2.60 6 0.09 0.29 + + +* + + VdW CB ALA 95 - HD13 LEU 96 2.60 6 0.10 0.31 * + + + ++ VdW HB1 ALA 95 - CB GLN 359 2.60 7 0.10 0.34 +* + + + + + VdW HB3 ALA 95 - CB GLN 359 2.60 8 0.10 0.30 ++++* ++ + VdW C ALA 95 - CD1 LEU 96 3.10 16 0.23 0.31 ++ +*++ ++++++++ ++ VdW O ALA 95 - HD11 LEU 96 2.30 6 0.09 0.29 + + + + *+ VdW O ALA 95 - HD13 LEU 96 2.30 7 0.10 0.31 + + *+ + + + VdW N LEU 96 - CD2 LEU 96 3.05 17 0.41 0.49 ++ ++++++*++++++ ++ VdW H LEU 96 - CD2 LEU 96 2.55 9 0.18 0.27 + + + * ++++ + VdW CB LEU 96 - CD PRO 97 3.20 19 0.29 0.33 ++ +++++++++++++++*+ VdW CB LEU 96 - HD2 PRO 97 2.60 20 0.38 0.43 ++++++++++++++++++*+ VdW CD1 LEU 96 - HA3 GLY 357 2.60 15 0.21 0.31 ++ ++++ +*++++ + ++ VdW CB PRO 97 - HD2 PRO 98 2.60 20 0.24 0.26 +++*++++++++++++++++ VdW HB2 PRO 97 - HD2 PRO 98 2.00 20 0.30 0.34 +++*++++++++++++++++ VdW HD2 PRO 97 - CD1 ILE 100 2.60 19 0.27 0.30 ++++++*+ +++++++++++ VdW CD1 ILE 100 - O GLU 354 2.90 20 0.44 0.50 +++++++++++++++++*++ VdW CD1 ILE 100 - HA ALA 355 2.60 19 0.27 0.31 ++ ++++++*++++++++++ VdW HA ARG 108 - CD PRO 109 2.60 7 0.16 0.27 * +++ ++ + VdW HG2 PRO 109 - H GLY 110 1.95 9 0.20 0.28 + +++ + + + +* VdW O GLU 113 - HB1 ALA 363 2.30 9 0.13 0.30 * ++ + +++ + + VdW CB ALA 116 - HA GLU 360 2.60 15 0.30 0.52 +*+++ ++++++ ++++ VdW CB ALA 116 - CB ALA 363 3.20 13 0.22 0.33 +++ + ++ ++++ +*+ VdW H VAL 119 - CG1 VAL 119 2.55 9 0.18 0.39 +++ + + * ++ + VdW CG2 VAL 119 - C VAL 119 2.90 9 0.15 0.31 ++* + + + ++ + VdW CG2 VAL 119 - HB2 GLU 360 2.60 6 0.09 0.31 +* + + + + VdW O VAL 119 - HG LEU 122 2.30 9 0.19 0.27 ++++ + *+ ++ VdW HB2 PHE 347 - CB LEU 368 2.60 7 0.11 0.30 + + ++ + +* VdW CG PHE 347 - C PHE 347 2.90 12 0.18 0.25 ++ + ++ *+++ + + + VdW CZ PHE 347 - HB3 LEU 387 2.60 7 0.14 0.28 + + + + + +* VdW CZ PHE 350 - HB3 GLU 360 2.60 6 0.14 0.48 * + + + + + VdW CZ PHE 350 - CG GLU 360 3.20 7 0.09 0.29 +++ * ++ + VdW HZ PHE 350 - HB3 GLU 360 2.00 10 0.17 0.35 + ++ + + ++++ * VdW HB2 TYR 352 - CA PRO 358 2.60 20 0.33 0.42 +++++++++++++++++*++ VdW CG TYR 352 - C TYR 352 2.90 16 0.23 0.24 ++++ +++++++++++ * VdW CG TYR 352 - HD3 PRO 358 2.60 15 0.29 0.50 ++++ ++*++++ +++ + VdW CD1 TYR 352 - C TYR 352 3.10 10 0.18 0.37 *+ + +++ +++ + VdW CD1 TYR 352 - HD3 PRO 358 2.60 10 0.30 0.72 ++ + +*+ +++ + VdW CD2 TYR 352 - C TYR 352 3.10 10 0.18 0.39 + + *+ ++++ + + VdW CD2 TYR 352 - HD3 PRO 358 2.60 10 0.28 0.69 + * ++ ++++ + + VdW CB GLU 353 - HB THR 356 2.60 16 0.23 0.32 ++++++ + ++++ + +*++ VdW CG2 THR 356 - C THR 356 2.90 8 0.20 0.22 +++ + + *+ + VdW O THR 356 - O GLY 357 2.60 20 0.51 0.60 ++++++++++++++++*+++ VdW HA2 GLY 357 - CD PRO 358 2.60 10 0.20 0.25 +*++ ++ ++ + + VdW CB PRO 358 - CA ALA 395 3.20 20 0.39 0.48 ++*+++++++++++++++++ VdW CB PRO 358 - HA ALA 395 2.60 20 0.77 0.96 ++*+++++++++++++++++ VdW HB2 PRO 358 - CA ALA 395 2.60 10 0.22 0.34 +++ ++ + + *++ VdW HB2 PRO 358 - HA ALA 395 2.00 20 0.60 0.79 +++++++++++++++++*++ VdW CG PRO 358 - HA ALA 395 2.60 14 0.28 0.55 ++++ ++*+ ++ +++ + VdW HG3 PRO 358 - O ALA 395 2.30 16 0.33 0.50 * +++++++ ++ ++++++ VdW C GLN 359 - N ALA 361 2.95 7 0.21 0.29 * + + ++++ VdW C GLN 359 - H ALA 361 2.45 6 0.19 0.35 * + ++++ VdW O GLN 359 - N ALA 361 2.75 7 0.19 0.34 * + + ++++ VdW HG3 GLU 360 - C GLU 360 2.50 8 0.12 0.33 ++++ * ++ + VdW C ALA 361 - HG LEU 365 2.50 10 0.27 0.64 *++ + + ++ ++ + VdW O ALA 361 - C LEU 362 2.80 19 0.28 0.40 ++++++* ++++++++++++ VdW O ALA 361 - N ALA 363 2.75 12 0.22 0.41 ++ + + *++++ ++ + VdW O ALA 361 - N GLN 364 2.75 9 0.18 0.38 +++ ++ + + + * VdW O ALA 361 - N LEU 365 2.75 12 0.21 0.31 ++ ++ +* + + + ++ + VdW O ALA 361 - H LEU 365 1.80 9 0.18 0.26 * ++ ++ + + + + VdW O ALA 361 - HG LEU 365 2.30 10 0.18 0.48 +++ + + *+ ++ + VdW O GLN 364 - CD2 LEU 368 2.90 12 0.17 0.33 + + +++* ++++ ++ VdW CD1 LEU 365 - HG3 GLN 391 2.60 7 0.17 0.39 + + + ++ + * VdW O LEU 365 - SG CYS 369 3.10 15 0.28 0.64 + ++++++++++ * ++ + VdW HA LEU 368 - CD1 LEU 368 2.60 6 0.13 0.33 + + ++ *+ VdW CG TRP 372 - C TRP 372 2.90 11 0.20 0.25 + + +++* +++ ++ VdW CD1 TRP 372 - C TRP 372 3.10 20 0.39 0.45 ++++++++++++++++++*+ VdW HA ARG 374 - CD PRO 375 2.60 20 0.30 0.31 ++*+++++++++++++++++ VdW C ARG 374 - H GLU 376 2.45 18 0.26 0.36 + ++*+++ +++++++++++ VdW H LYS 380 - CG LYS 380 2.55 9 0.17 0.25 + ++ + * + ++ + VdW O LYS 380 - HB2 LEU 384 2.30 10 0.15 0.38 + ++ ++ * ++ + + VdW O LYS 380 - HG LEU 384 2.30 6 0.10 0.26 + * + + ++ VdW O MET 383 - HB2 LEU 386 2.30 7 0.16 0.37 + ++ ++ + * VdW CA LEU 384 - CD1 LEU 384 3.00 7 0.10 0.25 + + + +* + + VdW O LEU 384 - CG1 VAL 388 2.90 8 0.11 0.31 + * +++ + + + VdW HA GLU 385 - CG1 VAL 388 2.60 9 0.13 0.35 * + + +++ + + + VdW H LEU 387 - CD2 LEU 387 2.55 11 0.22 0.41 + ++ +++ + +* + + VdW CG2 VAL 388 - C VAL 388 2.90 6 0.09 0.28 + + +* + + VdW CA LEU 389 - HD21 LEU 389 2.60 7 0.09 0.31 + *++ + + + VdW HB2 LEU 389 - CA SER 411 2.60 8 0.19 0.52 + ++ + *++ + VdW HB2 LEU 389 - C SER 411 2.50 11 0.25 0.51 ++ +++++ * +++ VdW CG LEU 389 - N GLU 390 3.05 6 0.10 0.32 * ++ + + + VdW HG LEU 389 - N GLU 390 2.45 9 0.13 0.37 ++ ++ + + + +* VdW HG LEU 389 - N SER 411 2.45 9 0.20 0.54 + * + +++ + + + VdW CD1 LEU 389 - N GLU 390 3.05 11 0.20 0.38 + ++ + +*+ + + ++ VdW CD2 LEU 389 - C LEU 389 3.10 11 0.22 0.63 + *+ + +++ + + ++ VdW CD GLN 391 - O GLN 391 2.80 10 0.19 0.39 +++ +++++ + * VdW NE2 GLN 391 - O GLN 391 2.75 10 0.24 0.41 ++ *++ + + +++ VdW CD1 PHE 392 - C PHE 392 3.10 10 0.22 0.53 * ++++ + + ++ + VdW HD1 PHE 392 - C PHE 392 2.50 10 0.20 0.49 * ++++ + + ++ + VdW HD1 PHE 392 - N LEU 393 2.45 8 0.14 0.39 * + ++ + + ++ VdW CZ PHE 392 - CB ALA 416 3.20 9 0.23 0.56 +++ + ++++ * VdW CZ PHE 392 - HB1 ALA 416 2.60 9 0.18 0.60 +* + + +++ + + VdW CZ PHE 392 - HB2 ALA 416 2.60 6 0.13 0.56 * ++++ + VdW HZ PHE 392 - HB1 ALA 416 2.00 7 0.15 0.49 + + + ++* + VdW CE2 PHE 392 - HA ALA 416 2.60 8 0.13 0.48 + ++ + + ++ * VdW CD2 PHE 392 - C PHE 392 3.10 10 0.22 0.46 + ++ ++ + * ++ + VdW HD2 PHE 392 - C PHE 392 2.50 10 0.20 0.48 + ++ ++ + * ++ + VdW HD2 PHE 392 - N LEU 393 2.45 7 0.12 0.36 + ++ + + * + VdW C PHE 392 - N GLY 394 2.95 17 0.24 0.27 +++++++++*+++ +++ + VdW C PHE 392 - H GLY 394 2.45 17 0.28 0.33 ++++++*++++++ +++ + VdW O PHE 392 - N GLY 394 2.75 16 0.23 0.29 ++++++++*+++ +++ + VdW CA LEU 393 - CD1 LEU 393 3.00 11 0.13 0.26 ++++ ++ + +++* VdW HA LEU 393 - CD1 LEU 393 2.60 10 0.15 0.36 +++ ++ + +*++ VdW C LEU 393 - H ALA 395 2.45 20 0.29 0.33 ++*+++++++++++++++++ VdW C GLY 394 - N LEU 396 2.95 13 0.21 0.26 +*++ ++++ +++++ VdW C GLY 394 - H LEU 396 2.45 16 0.27 0.52 +*+++ ++++++++++ + VdW O GLY 394 - N LEU 396 2.75 8 0.18 0.24 +*+ + + + ++ VdW C ALA 395 - CD1 LEU 396 3.10 14 0.21 0.29 + ++++++* ++ +++ + VdW O ALA 395 - HD11 LEU 396 2.30 7 0.11 0.30 *+ ++ + + + VdW O ALA 395 - HD13 LEU 396 2.30 6 0.08 0.31 + ++ + +* VdW N LEU 396 - CD2 LEU 396 3.05 17 0.40 0.49 ++ +*+++++ ++ ++++++ VdW H LEU 396 - CD2 LEU 396 2.55 14 0.19 0.29 *+ +++++ + ++++++ VdW CB LEU 396 - CD PRO 397 3.20 17 0.28 0.33 ++ +++++++ ++ ++++*+ VdW CB LEU 396 - HD2 PRO 397 2.60 20 0.37 0.42 ++++++++++++++++++*+ VdW CB PRO 397 - HD2 PRO 398 2.60 20 0.24 0.26 ++++++++++++++*+++++ VdW HB2 PRO 397 - HD2 PRO 398 2.00 20 0.31 0.35 ++++++++++++++*+++++ VdW HD2 PRO 397 - CD1 ILE 400 2.60 19 0.26 0.30 +++++++++++++ ++*+++ VdW HA ARG 408 - CD PRO 409 2.60 6 0.16 0.29 * ++ +++ VdW HG2 PRO 409 - H GLY 410 1.95 11 0.22 0.28 ++ + ++++ + * + + VdW H VAL 419 - CG1 VAL 419 2.55 7 0.14 0.38 + + *++ + + VdW CG2 VAL 419 - C VAL 419 2.90 6 0.12 0.28 + + *++ + VdW O VAL 419 - HG LEU 422 2.30 8 0.18 0.29 +++++ + + * Angle PSI LEU 45 -52.00 -32.00 12 4.78 9.23 +*+ + ++++ ++ ++ Angle PHI ARG 46 -76.00 -56.00 7 4.57 10.94 + + + +* ++ Angle PSI ARG 48 -34.00 -4.00 19 10.66 17.08 ++++*+++++++ +++++++ Angle PSI CYS 49 -51.00 -5.00 20 19.52 24.25 ++++++++++++*+++++++ Angle PHI PHE 50 -112.00 -54.00 20 11.64 15.86 +++++++*++++++++++++ Angle PSI PHE 50 120.00 140.00 12 5.80 9.26 ++*+++ + + ++ + + Angle PHI HIS 51 -128.00 -90.00 7 4.51 9.04 + ++ *+ ++ Angle PSI HIS 51 99.00 143.00 19 8.68 12.54 ++++ +++++*+++++++++ Angle PSI GLU 54 -38.00 -16.00 20 7.93 10.04 ++++*+++++++++++++++ Angle PHI ALA 55 -80.00 -58.00 20 19.80 22.50 +++++++++++++*++++++ Angle PSI ALA 55 -50.00 -30.00 19 7.61 12.83 + *+++++++++++++++++ Angle PHI THR 56 -112.00 -82.00 18 7.27 10.30 ++++++++ + ++++++*++ Angle PSI THR 56 -15.00 15.00 20 16.71 19.94 +++++++++*++++++++++ Angle PHI GLN 59 -77.00 -57.00 20 12.82 15.10 ++++++++++++++++*+++ Angle PHI GLU 60 -75.00 -55.00 20 10.97 13.75 ++++++*+++++++++++++ Angle PSI GLU 60 -54.00 -34.00 20 12.30 20.41 ++++++++++*+++++++++ Angle PSI ALA 61 -53.00 -33.00 12 5.38 9.58 + +++ ++* ++ ++ + Angle PHI LEU 62 -71.00 -51.00 20 21.21 31.51 +++++++*++++++++++++ Angle PSI ALA 63 -48.00 -28.00 14 9.88 17.83 + ++++ + *+++++++ Angle PSI GLN 64 -51.00 -31.00 15 6.63 12.64 ++++ *+ +++++ + +++ Angle PSI LEU 65 -52.00 -32.00 20 13.70 21.55 +++++++++++++++++*++ Angle PSI ARG 66 -50.00 -30.00 20 8.04 12.49 +++++++*++++++++++++ Angle PHI GLU 67 -79.00 -59.00 14 6.03 11.98 + +++*++++ ++++ + Angle PSI GLU 67 -50.00 -30.00 17 7.65 11.59 ++++++ +++++++ ++ *+ Angle PSI SER 79 155.00 175.00 14 6.82 9.82 +*+ ++++ +++ ++ ++ Angle PHI LYS 80 -69.00 -49.00 10 5.61 9.10 +++ ++ +++ + * Angle PSI LYS 80 -48.00 -28.00 17 7.38 12.04 + +++++++++ + ++*+++ Angle PSI GLU 81 -50.00 -30.00 14 5.85 10.65 ++ +++ +++*++ +++ Angle PHI GLN 82 -76.00 -56.00 10 6.08 12.47 *++ ++ +++ + + Angle PSI MET 83 -52.00 -32.00 10 3.31 7.23 +++ ++ +*+ + + Angle PSI GLU 85 -54.00 -34.00 6 4.12 13.27 + *++ + + Angle PHI LEU 87 -77.00 -57.00 8 4.39 14.52 *++ + +++ + Angle PSI LEU 87 -51.00 -31.00 13 5.60 11.58 +*+ ++++ ++ ++++ Angle PHI VAL 88 -78.00 -58.00 18 9.26 14.08 +++ ++++++++ +*+++++ Angle PSI VAL 88 -55.00 -35.00 18 9.40 14.70 +++*+++++ +++++++++ Angle PSI LEU 89 -57.00 -37.00 6 3.26 8.95 + + + * + + Angle PHI GLU 90 -73.00 -53.00 8 4.51 13.60 * ++ ++ + ++ Angle PHI GLN 91 -74.00 -54.00 14 7.33 15.02 +++ +++ *+ + ++ +++ Angle PHI PHE 92 -74.00 -54.00 20 12.74 14.80 +++++*++++++++++++++ Angle PHI LEU 93 -72.00 -52.00 18 6.23 10.98 ++++++++ +++++++ *++ Angle PSI LEU 93 -49.00 -29.00 20 12.73 15.96 +++++++++++++*++++++ Angle PSI GLY 94 -46.00 -8.00 19 8.54 14.11 +++++++++++++++++ +* Angle PSI PRO 97 132.20 154.90 20 23.52 24.44 +++*++++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 12.12 13.92 ++++++++*+++++++++++ Angle PHI ILE 100 -73.00 -53.00 20 7.94 8.87 ++++*+++++++++++++++ Angle PHI ARG 103 -73.00 -53.00 14 5.46 6.51 ++ + +++++ ++++ *+ Angle PSI ARG 103 -53.00 -33.00 20 6.29 7.89 ++++++++++++++*+++++ Angle PSI GLN 105 -52.00 -30.00 7 4.47 7.90 + ++ *+ + + Angle PSI GLY 106 -40.00 -6.00 7 3.65 8.03 + ++* ++ + Angle PHI GLY 110 58.00 92.00 13 6.19 11.17 + ++ *++++ ++ + ++ Angle PHI GLU 114 -74.00 -54.00 17 7.80 15.95 ++++++*+++++++ ++ + Angle PSI ALA 117 -50.00 -30.00 7 5.26 13.90 +* + +++ + Angle PHI VAL 119 -74.00 -54.00 12 5.74 8.71 *+ + + ++++++++ Angle PHI ASP 120 -69.00 -49.00 20 14.56 19.18 ++++++++*+++++++++++ Angle PSI LEU 345 -52.00 -32.00 10 3.96 8.49 ++++ ++ *+ + + Angle PSI ARG 346 -48.00 -28.00 6 4.26 10.69 + + + * ++ Angle PSI ARG 348 -34.00 -4.00 19 11.32 16.78 ++++++ +++++*+++++++ Angle PSI CYS 349 -51.00 -5.00 16 13.02 26.10 ++++ *++++++++++ + Angle PHI PHE 350 -112.00 -54.00 16 9.08 15.55 ++++ *++++++++++ + Angle PSI PHE 350 120.00 140.00 16 5.84 8.22 ++++ ++++++++*++ + Angle PSI HIS 351 99.00 143.00 12 5.54 11.99 ++ + * ++++ ++ + + Angle PHI TYR 352 -106.00 -68.00 10 4.89 7.67 + ++ ++ * + +++ Angle PSI GLU 354 -38.00 -16.00 20 7.88 10.03 ++*+++++++++++++++++ Angle PHI ALA 355 -80.00 -58.00 20 20.73 24.79 *+++++++++++++++++++ Angle PSI ALA 355 -50.00 -30.00 20 8.61 14.71 +++++++++++++++++*++ Angle PHI THR 356 -112.00 -82.00 16 6.27 10.61 +++++ +++ +++ ++* ++ Angle PSI THR 356 -15.00 15.00 20 15.71 20.35 +++++++*++++++++++++ Angle PHI GLN 359 -77.00 -57.00 20 13.29 15.47 +++++*++++++++++++++ Angle PHI GLU 360 -75.00 -55.00 20 10.60 14.00 +++++++++++++++*++++ Angle PSI GLU 360 -54.00 -34.00 20 11.27 17.30 ++++++*+++++++++++++ Angle PSI ALA 361 -53.00 -33.00 15 6.82 12.40 ++++ + ++ +++++ +*+ Angle PHI LEU 362 -71.00 -51.00 20 19.60 31.86 ++++++*+++++++++++++ Angle PSI ALA 363 -48.00 -28.00 15 8.28 17.10 *++++ +++++++ ++ + Angle PSI GLN 364 -51.00 -31.00 15 8.47 17.61 +++ ++ ++ + +++ +*++ Angle PHI LEU 365 -71.00 -51.00 6 3.84 18.02 * + + +++ Angle PSI LEU 365 -52.00 -32.00 19 12.31 17.73 +++++++ +++*++++++++ Angle PSI ARG 366 -50.00 -30.00 19 9.78 16.97 ++++++++++++++++ +*+ Angle PHI GLU 367 -79.00 -59.00 14 6.56 12.05 ++++++*++++ + ++ Angle PSI GLU 367 -50.00 -30.00 10 5.25 11.08 ++ + + *++ ++ + Angle PSI SER 379 155.00 175.00 12 6.00 8.92 + + ++++ +*+++ + Angle PHI LYS 380 -69.00 -49.00 11 5.26 10.46 + + + ++ ++++*+ Angle PSI LYS 380 -48.00 -28.00 15 8.37 14.35 + +++++++ +*+ + +++ Angle PSI GLU 381 -50.00 -30.00 16 6.96 11.81 + ++++++++++*++ ++ Angle PHI GLN 382 -76.00 -56.00 12 6.99 15.36 + + ++*+ ++ ++++ Angle PSI MET 383 -52.00 -32.00 8 3.52 7.96 + + +++ * + + Angle PHI LEU 384 -73.00 -53.00 8 4.50 7.42 + *+ ++ ++ + Angle PHI LEU 387 -77.00 -57.00 9 6.49 19.30 +++ + ++* + + Angle PSI LEU 387 -51.00 -31.00 9 3.85 10.28 * + + +++ + + + Angle PHI VAL 388 -78.00 -58.00 20 9.89 14.37 ++++++++++++++++++*+ Angle PSI VAL 388 -55.00 -35.00 17 8.55 13.21 ++ +++++++++++*+ ++ Angle PHI GLN 391 -74.00 -54.00 12 6.11 14.81 +++* + +++ + + ++ Angle PHI PHE 392 -74.00 -54.00 20 11.24 14.14 +++++++++*++++++++++ Angle PHI LEU 393 -72.00 -52.00 11 5.56 9.17 +++ +++*+ ++ + Angle PSI LEU 393 -49.00 -29.00 19 11.90 14.76 +++++++++++++ +*++++ Angle PSI GLY 394 -46.00 -8.00 20 10.18 15.55 *+++++++++++++++++++ Angle PSI PRO 397 132.20 154.90 20 23.66 24.68 ++++++++++++++*+++++ Angle PSI PRO 398 -46.00 -28.00 20 12.39 13.86 +++++++++++++++*++++ Angle PHI ILE 400 -73.00 -53.00 20 7.87 9.01 ++++++++++*+++++++++ Angle PHI ALA 402 -72.00 -52.00 12 4.70 6.14 * ++ +++ + ++++ + Angle PHI ARG 403 -73.00 -53.00 12 5.74 9.45 + ++ ++ + *+++++ Angle PSI ARG 403 -53.00 -33.00 18 6.12 8.41 + +++++++++++ +++++* Angle PSI GLN 405 -52.00 -30.00 7 4.22 8.77 ++ +* +++ Angle PSI GLY 406 -40.00 -6.00 13 4.69 8.86 ++++ + ++ + +*++ + Angle PHI GLY 410 58.00 92.00 11 6.29 14.75 + + ++++ + * +++ Angle PHI GLU 414 -74.00 -54.00 17 8.41 13.17 + ++++++++++ ++++*+ Angle PSI ALA 417 -50.00 -30.00 6 4.75 16.68 + +++ + * Angle PSI LEU 418 -48.00 -28.00 6 3.14 10.09 + +++ * + Angle PHI VAL 419 -74.00 -54.00 10 5.58 9.64 ++ + + + + * +++ Angle PHI ASP 420 -69.00 -49.00 20 15.01 23.19 +++++++++++++++++++* 377 violated distance constraints. 109 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.33 +/- 0.06 A (0.21..0.46 A; 20 structures) Average heavy atom RMSD to mean : 0.82 +/- 0.08 A (0.68..0.97 A; 20 structures)