Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 264.16 295 0.1069 4.52 233 142.0 0.99 75 7.4927 34.12 2 264.71 282 0.1074 4.66 230 140.1 1.04 79 7.4170 35.69 3 264.85 268 0.1081 4.85 223 141.4 1.04 73 7.2954 34.10 4 265.03 298 0.1085 4.88 219 139.5 1.05 71 7.5644 36.00 5 266.60 290 0.1084 5.00 219 142.5 1.03 70 7.9443 39.33 6 266.67 279 0.1083 5.00 221 140.9 1.05 74 7.9712 39.22 7 266.87 301 0.1078 4.72 219 140.8 1.07 71 7.9606 37.40 8 267.29 274 0.1089 4.90 230 142.1 1.06 76 7.4649 35.78 9 267.85 319 0.1080 4.50 226 141.9 1.06 74 7.7032 34.98 10 268.05 290 0.1084 4.91 236 144.5 1.00 68 7.8123 42.33 11 268.09 281 0.1081 4.67 235 141.4 1.05 75 7.2449 32.66 12 268.35 298 0.1088 4.91 232 139.3 1.08 79 7.6973 37.51 13 268.40 290 0.1091 4.95 224 139.5 1.02 79 7.9584 38.41 14 268.63 300 0.1076 4.56 240 140.7 1.04 76 7.5446 36.19 15 268.72 293 0.1081 4.54 233 143.5 1.04 73 7.2728 33.69 16 268.73 307 0.1079 4.49 225 137.3 0.97 78 7.6868 39.75 17 268.86 290 0.1091 5.01 223 143.2 1.04 72 7.8174 38.73 18 269.20 282 0.1087 4.94 226 141.7 1.07 75 7.8054 38.62 19 269.34 313 0.1071 4.48 236 145.2 1.05 69 7.9894 37.81 20 269.40 305 0.1081 4.60 227 142.1 1.02 73 7.5034 38.91 Ave 267.49 293 0.1082 4.75 228 141.5 1.04 74 7.6573 37.06 +/- 1.62 13 0.0006 0.19 6 1.8 0.03 3 0.2414 2.39 Min 264.16 268 0.1069 4.48 219 137.3 0.97 68 7.2449 32.66 Max 269.40 319 0.1091 5.01 240 145.2 1.08 79 7.9894 42.33 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H ALA 42 - HB2 TRP 72 5.14 20 0.19 0.25 ++*+++++++++++++++++ peak 702 Upper QB ALA 43 - H TRP 72 4.03 18 0.19 0.33 ++* +++++++++ ++++++ peak 1652 Upper H ARG 44 - QD ARG 44 4.46 9 0.08 0.27 ++ + * + ++++ peak 706 Upper HA ARG 44 - HD1 TRP 72 5.50 10 0.10 0.21 ++ +*++ ++ ++ peak 1842 Upper H PHE 47 - QD2 LEU 68 4.73 10 0.08 0.19 ++ + + + ++++* peak 2533 Upper H ARG 48 - QD ARG 48 4.50 6 0.06 0.27 ++* + + + peak 744 Upper H PHE 50 - QQD LEU 65 4.51 7 0.06 0.22 * + + + + ++ peak 779 Upper HA PHE 50 - QQD LEU 65 5.44 15 0.16 0.35 ++ + +++ + +++ +*+++ peak 2035 Upper QB PHE 50 - QB ALA 95 5.34 13 0.20 0.88 ++ * +++ ++ + + +++ peak 2008 Upper QD PHE 50 - QB ALA 95 4.15 20 0.47 1.07 +++*++++++++++++++++ peak 1722 Upper QD PHE 50 - QB ALA 395 3.01 20 4.66 5.01 ++++++++++++++++*+++ peak 8165 Upper QE PHE 50 - HA ALA 61 4.28 19 0.26 0.85 +++++++++++++* +++++ peak 2258 Upper QE PHE 50 - QB ALA 95 4.34 18 0.45 0.68 +++ +++++++++ ++++*+ peak 1723 Upper QE PHE 50 - QB ALA 395 3.33 20 2.82 3.14 +++++*++++++++++++++ peak 8164 Upper HB2 HIS 51 - HE1 HIS 51 5.13 8 0.06 0.18 ++ ++ ++ * + peak 257 Upper QB TYR 52 - QB ALA 61 5.45 16 0.19 0.36 ++ +++++*+++ +++++ peak 1602 Upper QB TYR 52 - H ALA 95 5.50 20 0.43 0.72 +++++++++++++++*++++ peak 1114 Upper QB TYR 52 - QB ALA 95 3.93 16 0.24 0.45 *+++ ++++++ +++ +++ peak 1713 Upper QB TYR 52 - HE21 GLN 359 5.50 6 0.19 0.98 * + + + + + peak 847 Upper QB TYR 52 - QB ALA 395 5.50 20 0.63 0.94 +++++++++++++*++++++ peak 8347 Upper QD TYR 52 - QB ALA 55 5.49 15 0.19 0.32 + ++++ ++++++++ +* peak 247 Upper QD TYR 52 - QB ALA 95 4.25 20 0.31 0.54 *+++++++++++++++++++ peak 246 Upper QD TYR 52 - HB3 LEU 96 4.50 12 0.10 0.22 ++ ++*++ +++ ++ peak 249 Upper QD TYR 52 - QG PRO 97 4.90 12 0.27 0.63 + +* ++++++ ++ + peak 3432 Upper QD TYR 52 - HD2 PRO 97 3.70 20 0.93 1.11 +++++*++++++++++++++ peak 241 Upper QD TYR 52 - QD1 ILE 100 5.07 18 0.26 0.40 +* ++++++++++++++++ peak 3486 Upper QD TYR 52 - QB ALA 395 3.67 20 1.88 2.19 +++++++++++++*++++++ peak 8175 Upper QD TYR 52 - HB3 LEU 396 5.50 18 0.34 0.71 ++++++ ++*+++++++++ peak 8340 Upper QD TYR 52 - QQD LEU 396 3.66 20 0.52 0.72 +++++++++++++++++++* peak 8183 Upper QD TYR 52 - QD1 ILE 400 4.09 20 1.30 1.52 +++*++++++++++++++++ peak 8115 Upper QE TYR 52 - QG2 THR 56 5.50 20 0.38 0.48 +++++++++++++++++++* peak 1769 Upper QE TYR 52 - HB3 PRO 58 3.60 13 0.18 0.40 *+++++ ++ +++++ peak 232 Upper QE TYR 52 - QQD LEU 96 3.58 20 0.41 0.67 +++++++++++++*++++++ peak 240 Upper QE TYR 52 - HG13 ILE 100 5.50 14 0.26 0.71 + ++ + +++++++*+ + peak 234 Upper QE TYR 52 - H GLY 357 5.50 6 0.10 0.55 +++ + *+ peak 400 Upper QE TYR 52 - HB2 PRO 358 5.50 8 0.24 1.12 ++++ + + *+ peak 2168 Upper QE TYR 52 - QB ALA 395 4.32 20 1.32 1.54 +++++++++++++*++++++ peak 8176 Upper QE TYR 52 - QQD LEU 396 3.87 20 0.35 0.57 ++++++++++++++++++*+ peak 8182 Upper QE TYR 52 - QD1 ILE 400 3.72 20 0.92 1.16 ++++++++++*+++++++++ peak 8114 Upper HA GLU 54 - H GLY 57 5.25 6 0.17 0.62 ++ + +* + peak 2185 Upper QG2 THR 56 - H GLY 57 3.91 7 0.07 0.22 +*+ + ++ + peak 827 Upper QG2 THR 56 - QD PRO 58 5.35 7 0.06 0.20 ++* + ++ + peak 1764 Upper QG2 THR 56 - HB2 GLU 60 3.51 18 0.81 1.08 +++ +++++++++ ++++*+ peak 1767 Upper QG2 THR 56 - HG2 GLU 60 3.88 6 0.05 0.23 +++ + + * peak 2231 Upper QG2 THR 56 - QG GLU 60 3.38 16 0.28 0.54 ++ +++++++++ +*+++ peak 1765 Upper QG2 THR 56 - HG3 GLU 60 3.88 19 0.80 1.05 +++ ++++++++++++++*+ peak 1765 Upper H GLY 57 - QE TYR 352 5.50 16 0.37 0.65 ++ +*+++++++ +++++ peak 400 Upper H GLY 57 - QD PRO 358 5.00 9 0.10 0.33 ++++ + ++* + peak 821 Upper H GLY 57 - HE22 GLN 359 4.65 11 0.27 0.76 + *++ + + +++ ++ peak 399 Upper HB2 PRO 58 - QE PHE 92 4.87 20 0.88 1.20 ++++++++++++++*+++++ peak 2170 Upper HB2 PRO 58 - HB2 LEU 96 5.50 17 0.49 0.89 ++ +*+++++++ ++++++ peak 3337 Upper HB2 PRO 58 - QB ALA 116 5.50 20 0.89 1.17 +++++++++++++++*++++ peak 8262 Upper HB2 PRO 58 - QQG VAL 119 4.49 20 0.35 0.67 ++++++++++++++*+++++ peak 2131 Upper HB2 PRO 58 - QG1 VAL 119 5.24 15 0.22 0.64 ++++ + +++++*+++ + peak 2133 Upper HB2 PRO 58 - QG2 VAL 119 5.24 16 0.18 0.47 + + ++ +++++++*+++ + peak 2131 Upper HB2 PRO 58 - QE TYR 352 5.50 18 0.76 1.12 +++ +++++++++ +++++* peak 2168 Upper HB3 PRO 58 - HE21 GLN 59 4.43 20 0.35 0.70 ++++++++++++++*+++++ peak 848 Upper HB3 PRO 58 - HE22 GLN 59 4.22 19 0.62 1.23 +++++++++++++*+++++ peak 8254 Upper QD PRO 58 - HE22 GLN 59 5.35 10 0.18 0.65 +++ + + ++ *+ + peak 2162 Upper QD PRO 58 - H GLY 357 5.00 13 0.20 0.53 *+ +++ ++ +++ +++ peak 821 Upper HD3 PRO 58 - HE21 GLN 359 5.50 6 0.06 0.32 + ++ + + * peak 843 Upper H GLN 59 - HB3 LEU 62 5.50 20 0.28 0.70 +++*++++++++++++++++ peak 2295 Upper H GLN 59 - QQD LEU 62 5.36 6 0.12 0.53 +* +++ + peak 842 Upper H GLN 59 - QQG VAL 119 5.44 20 0.55 0.82 +++++++++++++*++++++ peak 841 Upper H GLN 59 - HA2 GLY 357 5.07 8 0.11 0.36 ++ + ++* + + peak 831 Upper H GLN 59 - HD3 PRO 358 4.77 16 0.60 1.08 ++ +++++*+++ +++++ peak 834 Upper H GLN 59 - QQD LEU 362 5.44 7 0.19 1.00 +* + +++ + peak 842 Upper HA GLN 59 - HE22 GLN 59 4.88 11 0.19 0.66 *+ ++++++ + ++ peak 867 Upper HA GLN 59 - HB3 LEU 62 3.84 11 0.12 0.35 + * +++++ + + ++ peak 2198 Upper HA GLN 59 - HG LEU 62 5.50 15 0.17 0.37 + +++ ++* +++ +++++ peak 2291 Upper HA GLN 59 - QQD LEU 62 3.75 20 0.50 0.66 +++*++++++++++++++++ peak 2290 Upper HA GLN 59 - H ALA 63 5.34 17 0.21 0.39 +++ +++++++++ *++++ peak 2216 Upper HA GLN 59 - QE PHE 92 4.34 19 0.37 0.71 *+++ +++++++++++++++ peak 111 Upper HA GLN 59 - QG GLN 359 4.19 10 0.17 0.65 * +++ ++ + +++ peak 129 Upper QB GLN 59 - QD2 LEU 62 4.32 6 0.10 0.53 +* +++ + peak 2266 Upper QB GLN 59 - H GLN 359 3.50 15 0.54 1.14 + +++++*+++ +++++ peak 837 Upper HG2 GLN 59 - QB ALA 116 4.35 19 0.56 0.74 ++++++++++++++*++++ peak 2206 Upper QG GLN 59 - H ALA 363 4.39 9 0.27 1.17 ++*+ + + +++ peak 896 Upper HE21 GLN 59 - QQD LEU 62 5.44 19 0.42 0.71 ++*++++++++++++++++ peak 852 Upper HE21 GLN 59 - HG LEU 96 5.50 8 0.09 0.32 + +*++ + ++ peak 3361 Upper HE21 GLN 59 - HA ALA 116 4.32 19 0.25 0.60 ++++++++++++++*++++ peak 844 Upper HE21 GLN 59 - QB TYR 352 5.50 8 0.09 0.70 *+ + + ++ ++ peak 847 Upper HE21 GLN 59 - HD3 PRO 358 5.50 10 0.21 0.72 * ++ + ++++ ++ peak 843 Upper HE22 GLN 59 - H GLY 357 4.65 14 0.60 1.44 +++*++ + ++ +++++ peak 399 Upper HA GLU 60 - HG2 GLU 60 3.64 6 0.07 0.26 + + + *+ + peak 135 Upper HA GLU 60 - QB ALA 63 4.08 12 0.15 0.40 +++ + ++++ +* ++ peak 2225 Upper HA GLU 60 - H GLN 64 5.50 16 0.22 0.39 ++ ++*++++++ +++++ peak 2247 Upper HB3 GLU 60 - QB ALA 61 4.25 18 0.17 0.24 ++* +++++++++ ++++++ peak 1607 Upper HB3 GLU 60 - HE21 GLN 64 4.94 15 0.16 0.31 *+ ++++ ++++ +++++ peak 915 Upper H ALA 61 - H ALA 63 4.14 20 0.33 0.43 +++++++++++++++*++++ peak 178 Upper QB ALA 61 - HA VAL 88 5.50 6 0.07 0.34 + + + + * + peak 3139 Upper QB ALA 61 - QD PHE 392 3.23 20 4.12 4.27 +++++++++*++++++++++ peak 8145 Upper QB ALA 61 - QE PHE 392 3.18 20 2.45 2.61 ++++*+++++++++++++++ peak 8146 Upper H LEU 62 - HB3 LEU 65 5.50 17 0.22 0.52 ++*+ ++++++++ +++ ++ peak 2390 Upper H LEU 62 - QE PHE 92 5.50 20 0.38 0.72 *+++++++++++++++++++ peak 187 Upper H LEU 62 - QB ALA 95 5.24 15 0.25 0.50 + +++++*+++ +++++ peak 1726 Upper HB2 LEU 62 - HA LEU 89 5.47 11 0.15 0.52 ++* + + +++ ++ + peak 1873 Upper QQD LEU 62 - H GLN 359 5.44 16 0.73 1.34 ++ +++++++++ +*+++ peak 2305 Upper QQD LEU 62 - QQG VAL 388 2.82 20 0.50 0.76 +++*++++++++++++++++ peak 8207 Upper QQD LEU 62 - QD PHE 392 3.37 19 0.41 0.56 +++ *+++++++++++++++ peak 8215 Upper QQD LEU 62 - QE PHE 392 3.76 6 0.06 0.16 ++ + * ++ peak 8216 Upper QQD LEU 62 - HZ PHE 392 3.67 20 1.84 2.09 +++++*++++++++++++++ peak 8306 Upper QQD LEU 62 - HB2 PRO 412 3.60 6 0.07 0.24 + *+ + ++ peak 8264 Upper QD1 LEU 62 - HB2 PRO 412 4.16 20 0.84 1.03 +++++++*++++++++++++ peak 8265 Upper QQD LEU 62 - HB3 PRO 412 3.74 20 0.62 0.81 ++*+++++++++++++++++ peak 8266 Upper QD1 LEU 62 - HB3 PRO 412 4.30 20 1.10 1.34 +++++++*++++++++++++ peak 8267 Upper QQD LEU 62 - HG3 PRO 412 3.96 18 0.30 0.58 +++* ++++++++++++++ peak 8268 Upper QQD LEU 62 - H GLU 413 5.44 20 0.37 0.50 *+++++++++++++++++++ peak 2316 Upper QD2 LEU 62 - HB3 PRO 112 3.65 14 0.29 0.61 + ++++++ ++ +*+++ peak 2265 Upper QD2 LEU 62 - H GLU 113 5.50 20 0.73 0.87 ++++++++*+++++++++++ peak 2316 Upper QD2 LEU 62 - QB GLN 359 4.99 6 0.08 0.34 ++ * + ++ peak 2266 Upper QD2 LEU 62 - HB3 PRO 412 4.30 18 0.32 0.70 ++*+++++++++ +++ +++ peak 8266 Upper H ALA 63 - QB GLN 359 4.88 11 0.23 0.71 ++++ * ++ ++++ peak 897 Upper H ALA 63 - QG GLN 359 4.39 17 0.79 1.36 ++ *++++++++ ++++++ peak 896 Upper H GLN 64 - HB3 LEU 65 5.50 20 0.44 0.61 +++*++++++++++++++++ peak 2390 Upper H GLN 64 - H ARG 66 4.58 8 0.09 0.22 + + +* + + + + peak 208 Upper HA GLN 64 - QG GLN 64 3.15 12 0.11 0.19 + ++++++ + +*++ peak 1339 Upper QB GLN 64 - H LEU 65 3.48 10 0.08 0.19 + * +++ + ++++ peak 931 Upper HA ARG 66 - HB VAL 88 4.66 18 0.33 0.56 +++ +++++++*+++++++ peak 586 Upper QB ARG 66 - QG1 VAL 88 4.18 8 0.05 0.13 * + + ++ +++ peak 8199 Upper H GLU 67 - HG3 GLU 67 4.10 9 0.08 0.17 *++ + ++++ + peak 2468 Upper H GLU 67 - QQD LEU 68 4.43 6 0.06 0.16 ++ + * + + peak 2531 Upper QB GLU 67 - QQD LEU 68 4.04 19 0.25 0.39 ++++*+ +++++++++++++ peak 2463 Upper H TRP 72 - HG LEU 73 5.50 9 0.11 0.21 + ++ + + *++ + peak 1935 Upper HB2 TRP 72 - H ARG 74 5.50 18 0.16 0.24 ++++++++*++++ + ++++ peak 2642 Upper HE3 TRP 72 - HG LEU 73 5.50 18 0.16 0.23 +++*++++ +++ +++++++ peak 1934 Upper HH2 TRP 72 - HA LEU 87 4.68 12 0.11 0.17 + + +*+++ +++++ peak 120 Upper QD2 LEU 73 - HA MET 83 5.50 9 0.08 0.16 ++ + *+ + +++ peak 1784 Upper HD3 PRO 75 - H GLU 76 4.44 9 0.10 0.16 + + + ++* + + + peak 311 Upper HB2 ARG 78 - HG3 MET 83 4.19 7 0.09 0.15 + + +++ + * peak 2946 Upper HB3 ARG 78 - HG3 MET 83 5.16 18 0.12 0.16 ++++++++*+++ ++ ++++ peak 2780 Upper HA LEU 84 - HG LEU 84 3.30 6 0.08 0.29 + * ++ + + peak 317 Upper HB VAL 88 - H PHE 92 5.50 19 0.31 0.47 ++++ *++++++++++++++ peak 1165 Upper QQG VAL 88 - QQD LEU 362 2.82 20 0.71 0.94 ++++*+++++++++++++++ peak 8207 Upper QG2 VAL 88 - H LEU 89 3.89 16 0.16 0.26 ++ +++*++++ ++++++ peak 1138 Upper QG2 VAL 88 - HG2 PRO 112 5.50 17 0.30 0.50 +++ ++++++++ *+++++ peak 3788 Upper H LEU 89 - HG3 PRO 112 4.67 14 0.18 0.46 + ++++++ ++ ++*++ peak 3813 Upper HA LEU 89 - QQD LEU 89 2.88 14 0.17 0.33 ++ +++++ ++ +++* + peak 856 Upper QQD LEU 89 - HA PRO 112 3.58 13 0.18 0.44 *+ + +++ ++ ++++ + peak 3744 Upper QQD LEU 89 - H ALA 116 5.19 14 0.19 0.35 *+ +++++ ++ ++++ + peak 3198 Upper H GLU 90 - HD3 PRO 112 5.50 7 0.08 0.26 ++ ++ +*+ peak 411 Upper HA GLN 91 - H ALA 95 5.50 10 0.18 0.44 + ++ +++++ +* peak 1860 Upper H PHE 92 - H ALA 95 5.50 7 0.06 0.17 + + +++ +* peak 426 Upper H PHE 92 - QB ALA 95 5.50 8 0.09 0.29 ++ ++*+ ++ peak 1728 Upper QD PHE 92 - HG LEU 93 4.89 16 0.13 0.25 ++*+++ + +++++++++ peak 3284 Upper QD PHE 92 - QQD LEU 93 3.11 9 0.11 0.59 ++ + ++* ++ + peak 149 Upper QD PHE 92 - QQD LEU 96 4.40 13 0.18 0.40 + +++++ +++ + +*+ peak 148 Upper QD PHE 92 - QB ALA 361 3.23 20 4.07 4.15 +++*++++++++++++++++ peak 8145 Upper QD PHE 92 - QQD LEU 362 3.37 17 0.23 0.51 +++*+++ + +++++ ++++ peak 8215 Upper QE PHE 92 - HA LEU 93 4.08 6 0.06 0.27 +* + ++ + peak 112 Upper QE PHE 92 - QQD LEU 93 3.97 14 0.14 0.29 ++ ++ *++++ +++++ peak 164 Upper QE PHE 92 - QQD LEU 96 3.70 20 0.43 0.64 +++++++++++*++++++++ peak 165 Upper QE PHE 92 - QD1 LEU 96 4.26 18 0.54 0.94 ++ +++++++++++++*++ peak 165 Upper QE PHE 92 - QD2 LEU 96 4.26 18 0.33 0.57 +*++++++++++ ++++++ peak 3349 Upper QE PHE 92 - QQG VAL 104 4.97 9 0.11 0.35 +++ +++ *+ + peak 3580 Upper QE PHE 92 - HB VAL 119 5.50 8 0.09 0.32 *+ ++ +++ + peak 157 Upper QE PHE 92 - QB ALA 361 3.18 20 2.37 2.50 +++*++++++++++++++++ peak 8146 Upper HZ PHE 92 - QQD LEU 96 5.18 13 0.16 0.45 *+ ++ ++ +++++++ peak 183 Upper HZ PHE 92 - QQD LEU 362 3.67 20 1.57 2.01 +++*++++++++++++++++ peak 8306 Upper H LEU 93 - QQD LEU 96 5.44 15 0.21 0.40 + ++++ +*++++++++ peak 3357 Upper HA LEU 93 - QQD LEU 96 3.54 20 0.26 0.39 +++++++++++++++*++++ peak 3332 Upper HB2 LEU 93 - QQD LEU 96 5.44 18 0.24 0.37 ++ +++++++++++ ++++* peak 3258 Upper HB3 LEU 93 - QQD LEU 96 4.75 15 0.22 0.51 ++++ + ++++++* +++ peak 3320 Upper HB3 LEU 93 - HE21 GLN 101 5.50 18 0.28 0.61 +++++++++++ ++*++++ peak 1199 Upper QD1 LEU 93 - QG GLN 105 5.22 11 0.13 0.35 ++ + +++ + + ++* peak 3599 Upper H GLY 94 - H LEU 96 5.50 10 0.13 0.48 +++ ++++ * ++ peak 432 Upper H ALA 95 - HG LEU 96 5.50 10 0.41 0.87 +++ ++++ + *+ peak 3361 Upper QB ALA 95 - QD PHE 350 3.01 20 4.07 4.88 +++*++++++++++++++++ peak 8165 Upper QB ALA 95 - QE PHE 350 3.33 20 2.63 2.98 +++*++++++++++++++++ peak 8164 Upper QB ALA 95 - QB TYR 352 5.50 20 0.78 0.99 +++++++++++++++*++++ peak 8347 Upper QB ALA 95 - QD TYR 352 3.67 20 2.05 2.24 +++++++++*++++++++++ peak 8175 Upper QB ALA 95 - QE TYR 352 4.32 20 1.46 1.64 ++++++++++++*+++++++ peak 8176 Upper H LEU 96 - HB2 LEU 96 3.48 9 0.07 0.22 ++ +++*+ ++ peak 1186 Upper H LEU 96 - HB3 LEU 96 3.77 10 0.12 0.25 * ++ +++++ ++ peak 1187 Upper H LEU 96 - QD2 LEU 96 3.81 10 0.12 0.27 + ++ *++++ ++ peak 1189 Upper H LEU 96 - QD1 ILE 100 4.92 6 0.10 0.36 * ++ ++ + peak 3487 Upper H LEU 96 - H GLN 101 5.50 9 0.10 0.28 + ++ + +++ *+ peak 468 Upper H LEU 96 - HA GLN 101 5.39 10 0.11 0.42 + ++ ++++* ++ peak 3521 Upper HB2 LEU 96 - HE21 GLN 101 4.34 9 0.13 0.42 +++ ++ + + +* peak 1198 Upper HB3 LEU 96 - QD TYR 352 5.50 20 0.46 0.82 +++++++++++*++++++++ peak 8340 Upper HG LEU 96 - QG2 VAL 119 3.85 8 0.09 0.32 * ++ ++++ + peak 3956 Upper QQD LEU 96 - H ILE 100 4.54 10 0.14 0.41 +++ *+++ + ++ peak 234 Upper QD1 LEU 96 - H ILE 100 5.50 10 0.39 0.91 +++ *+++ + ++ peak 234 Upper QD1 LEU 96 - HB ILE 100 4.57 6 0.06 0.40 + +++* + peak 3463 Upper QD1 LEU 96 - HG12 ILE 100 5.50 9 0.14 0.47 +++ *++ + ++ peak 3470 Upper QQD LEU 96 - H GLN 105 5.44 9 0.09 0.29 +*+ ++++ ++ peak 3359 Upper QD1 LEU 96 - H VAL 119 5.05 8 0.08 0.30 ++* +++ ++ peak 1314 Upper QQD LEU 96 - QD TYR 352 3.66 20 0.50 0.72 +++++++++++++*++++++ peak 8183 Upper QQD LEU 96 - QE TYR 352 3.87 20 0.30 0.51 ++++++++++++++*+++++ peak 8182 Upper QD2 LEU 96 - H ILE 100 5.50 10 0.10 0.32 * ++ +++++ ++ peak 284 Upper QB GLU 99 - HG13 ILE 100 3.90 11 0.19 0.47 + +++ ++ + + *+ + peak 3476 Upper QG GLU 99 - H ALA 102 5.50 6 0.05 0.25 +* +++ + peak 2241 Upper QG2 ILE 100 - H LEU 122 5.30 6 0.09 0.33 + + + ++ * peak 1675 Upper QD1 ILE 100 - QD ARG 123 4.06 10 0.14 0.52 ++ +++ + + *++ peak 2729 Upper QD1 ILE 100 - QD TYR 352 4.09 20 1.38 1.56 +++++++++++++++++*++ peak 8115 Upper QD1 ILE 100 - QE TYR 352 3.72 20 1.03 1.14 ++++++++++++++++*+++ peak 8114 Upper HB2 GLN 101 - HE22 GLN 101 3.72 14 0.12 0.23 ++ +++++ +++ +++* peak 1204 Upper HA ALA 102 - HE22 GLN 105 5.50 20 0.18 0.24 +++++++++++++++*++++ peak 497 Upper QB ALA 102 - HE21 GLN 105 5.50 19 0.22 0.37 ++++++++++++++ *++++ peak 1223 Upper QQG VAL 104 - QB ALA 115 3.55 9 0.13 0.46 + *+ + ++ +++ peak 1681 Upper H GLN 107 - HD2 PRO 109 5.50 10 0.09 0.29 ++++ +++ + +* peak 3707 Upper HA PRO 109 - H ALA 115 5.26 7 0.08 0.24 ++ *+ + ++ peak 573 Upper HB2 PRO 109 - HB3 SER 111 5.50 8 0.06 0.16 * + + + ++ ++ peak 3739 Upper H GLY 110 - HG3 GLU 114 5.50 10 0.09 0.16 ++ + ++ +*+++ peak 3871 Upper H GLY 110 - H ALA 115 5.16 8 0.10 0.31 ++ +* + +++ peak 540 Upper H SER 111 - H GLU 114 4.41 8 0.06 0.17 *+++ + ++ + peak 563 Upper HB2 PRO 112 - H GLU 114 5.50 8 0.07 0.27 ++*+ + + ++ peak 3807 Upper HB2 PRO 112 - QQD LEU 362 3.60 13 0.13 0.25 + ++*++++ ++ +++ peak 8264 Upper HB2 PRO 112 - QD1 LEU 362 4.16 20 0.77 0.88 +++*++++++++++++++++ peak 8265 Upper HB3 PRO 112 - QD1 LEU 362 4.30 20 0.95 1.22 ++*+++++++++++++++++ peak 8267 Upper HB3 PRO 112 - QQD LEU 362 3.74 20 0.66 0.80 ++++++++*+++++++++++ peak 8266 Upper HB3 PRO 112 - QD2 LEU 362 4.30 20 0.43 0.65 ++++++++*+++++++++++ peak 8266 Upper HG3 PRO 112 - QQD LEU 362 3.96 20 0.47 0.58 +++++++++++++++*++++ peak 8268 Upper H GLU 113 - QQD LEU 362 5.44 15 0.25 0.48 ++++ +++ ++ +*+ +++ peak 1275 Upper HG2 GLU 113 - QQD LEU 362 5.44 14 0.14 0.31 ++ *++++ ++ +++++ peak 3833 Upper H GLU 114 - QD2 LEU 118 5.50 17 0.13 0.26 ++ +++++*++ +++++++ peak 1278 Upper HA LEU 118 - HG LEU 122 4.26 8 0.11 0.41 ++ + ++ * ++ peak 528 Upper QQG VAL 119 - QD ARG 123 4.70 12 0.13 0.26 ++ ++++ *++ + ++ peak 1756 Upper HA ASP 120 - QB ARG 123 4.15 6 0.11 0.47 ++ * + ++ peak 4031 Upper HA ASP 120 - QG ARG 123 4.11 8 0.09 0.38 ++ + +++ *+ peak 4035 Upper H ARG 123 - QG ARG 123 3.66 6 0.09 0.31 ++ *+ ++ peak 4044 Upper HA ARG 123 - QG ARG 123 3.14 8 0.07 0.20 ++ * + + +++ peak 1232 Upper HA ARG 123 - QD ARG 123 4.17 7 0.07 0.31 ++ + + + *+ peak 1235 Upper H ALA 342 - HB2 TRP 372 5.14 19 0.19 0.27 +++++++++++++++* +++ peak 702 Upper QB ALA 343 - H TRP 372 4.03 7 0.07 0.26 +++* + ++ peak 1652 Upper HA ARG 344 - HD1 TRP 372 5.50 6 0.05 0.19 +*+ + + + peak 1842 Upper QB ARG 346 - HB3 PHE 347 4.98 13 0.19 0.36 + ++++++ + ++++* peak 3236 Upper HB3 PHE 347 - QD2 LEU 368 5.02 8 0.09 0.25 ++ + +*+++ peak 2508 Upper QD PHE 347 - HG LEU 365 4.68 11 0.17 0.52 +++ + +* +++++ peak 305 Upper HZ PHE 347 - HG LEU 387 4.88 7 0.08 0.33 ++ + +* + + peak 3099 Upper H CYS 349 - HB2 PHE 350 5.41 11 0.12 0.36 ++++ * ++ ++++ peak 2026 Upper HA PHE 350 - QQD LEU 365 5.44 14 0.17 0.41 +++++ + ++ +*++++ peak 2035 Upper QB PHE 350 - QB ALA 395 5.34 15 0.52 1.04 + ++*+ + +++++++++ peak 2008 Upper QD PHE 350 - HA GLN 359 4.01 14 0.74 1.40 + ++++ *+++ +++++ peak 83 Upper QD PHE 350 - QB ALA 395 4.15 20 0.75 1.22 ++++++*+++++++++++++ peak 1722 Upper QE PHE 350 - HA ALA 361 4.28 18 0.49 0.95 +++++++++++++*++++ peak 2258 Upper QE PHE 350 - QB ALA 361 3.28 8 0.10 0.32 ++ + +* +++ peak 266 Upper QE PHE 350 - QB ALA 395 4.34 8 0.17 0.62 ++++ + + *+ peak 1723 Upper H TYR 352 - QD TYR 352 3.94 12 0.11 0.21 *+++ + ++ +++++ peak 62 Upper QB TYR 352 - H ALA 395 5.50 20 0.48 0.65 *+++++++++++++++++++ peak 1114 Upper QB TYR 352 - QB ALA 395 3.93 20 0.33 0.52 ++++++++*+++++++++++ peak 1713 Upper QD TYR 352 - HA GLU 354 5.18 6 0.05 0.17 ++ + *+ + peak 2184 Upper QD TYR 352 - QB ALA 355 5.49 14 0.16 0.30 ++++ +++ ++ +* +++ peak 247 Upper QD TYR 352 - QB ALA 395 4.25 20 0.32 0.57 ++++++++*+++++++++++ peak 246 Upper QD TYR 352 - HB3 LEU 396 4.50 7 0.09 0.36 + + +++ *+ peak 249 Upper QD TYR 352 - QG PRO 397 4.90 8 0.13 0.40 ++ + + + * ++ peak 3432 Upper QD TYR 352 - HD2 PRO 397 3.70 20 0.77 0.98 ++++++++++++++++++*+ peak 241 Upper QD TYR 352 - QD1 ILE 400 5.07 10 0.15 0.35 + ++ + + *++ ++ peak 3486 Upper QE TYR 352 - HA GLU 354 3.74 12 0.21 0.51 ++++ + ++ *++++ peak 2183 Upper QE TYR 352 - QG2 THR 356 5.50 15 0.22 0.45 ++++ +++ ++ *++ +++ peak 1769 Upper QE TYR 352 - HB3 LEU 396 3.54 7 0.08 0.45 ++ + + + *+ peak 237 Upper QE TYR 352 - QQD LEU 396 3.58 20 0.47 0.72 ++++++++++++++++++*+ peak 240 Upper QE TYR 352 - HG13 ILE 400 5.50 7 0.08 0.26 ++ + * + + + peak 234 Upper HA GLU 354 - QG GLU 354 3.17 6 0.04 0.17 ++ * + + + peak 101 Upper HA GLU 354 - H GLY 357 5.25 14 0.27 0.56 +++ ++ +++ +*+++ + peak 2185 Upper QG2 THR 356 - H GLY 357 3.91 15 0.14 0.21 ++* ++ ++++++++ ++ peak 827 Upper QG2 THR 356 - QD PRO 358 5.35 17 0.12 0.21 +++ ++++++++++*+++ peak 1764 Upper QG2 THR 356 - HB2 GLU 360 3.51 13 0.39 0.96 ++*+++ +++ +++ + peak 1767 Upper QG2 THR 356 - HG2 GLU 360 3.88 6 0.16 0.64 ++ * + ++ peak 2231 Upper QG2 THR 356 - QG GLU 360 3.38 9 0.11 0.33 *+++ + +++ + peak 1765 Upper QG2 THR 356 - HG3 GLU 360 3.88 11 0.33 0.86 ++*+ + ++ ++ ++ peak 1765 Upper HB2 PRO 358 - QE PHE 392 4.87 20 1.02 1.17 *+++++++++++++++++++ peak 2170 Upper HB2 PRO 358 - HB2 LEU 396 5.50 9 0.14 0.38 +++* + + +++ peak 3337 Upper HB2 PRO 358 - QB ALA 416 5.50 20 0.92 1.23 ++++++++*+++++++++++ peak 8262 Upper HB2 PRO 358 - QQG VAL 419 4.49 20 0.39 0.66 ++++++++++*+++++++++ peak 2131 Upper HB2 PRO 358 - QG1 VAL 419 5.24 18 0.30 0.62 +*+ +++++++++ ++++++ peak 2133 Upper HB2 PRO 358 - QG2 VAL 419 5.24 15 0.19 0.47 ++++++ +*++ ++ +++ peak 2131 Upper HB3 PRO 358 - HE21 GLN 359 4.43 20 0.39 0.72 +*++++++++++++++++++ peak 848 Upper HB3 PRO 358 - HE22 GLN 359 4.22 19 0.65 1.20 ++++++ +++*+++++++++ peak 8254 Upper QG PRO 358 - QE PHE 392 5.35 16 0.22 0.37 ++ +++++++++ ++++* peak 157 Upper QD PRO 358 - HE22 GLN 359 5.35 13 0.24 0.63 ++ ++ + +++ ++++ * peak 2162 Upper HD3 PRO 358 - HE21 GLN 359 5.50 13 0.30 0.85 ++ ++++++ +++*+ peak 843 Upper HD3 PRO 358 - QB ALA 395 4.43 8 0.07 0.15 + *+ + + + + + peak 1715 Upper H GLN 359 - H LEU 362 5.50 12 0.14 0.27 ++*+ + ++ +++++ peak 161 Upper H GLN 359 - HB3 LEU 362 5.50 20 0.51 0.73 ++++++++++++*+++++++ peak 2295 Upper H GLN 359 - QQD LEU 362 5.36 16 0.35 0.58 ++ +++++*+++ +++++ peak 842 Upper H GLN 359 - QQG VAL 419 5.44 20 0.58 0.92 +++++++++++++++*++++ peak 841 Upper HA GLN 359 - HE22 GLN 359 4.88 8 0.10 0.39 * ++ + + ++ + peak 867 Upper HA GLN 359 - HB3 LEU 362 3.84 17 0.20 0.40 + ++++++ + +*+++++++ peak 2198 Upper HA GLN 359 - HG LEU 362 5.50 16 0.17 0.31 ++++*+ + +++++++++ peak 2291 Upper HA GLN 359 - QQD LEU 362 3.75 20 0.56 0.73 ++++++++++++*+++++++ peak 2290 Upper HA GLN 359 - H ALA 363 5.34 9 0.11 0.36 + ++ + +++*+ peak 2216 Upper HA GLN 359 - QE PHE 392 4.34 19 0.36 0.60 ++++++++++++++*++ ++ peak 111 Upper QB GLN 359 - QD2 LEU 362 4.32 16 0.35 0.68 ++ +++++*+++ +++++ peak 2266 Upper HG2 GLN 359 - QB ALA 416 4.35 11 0.25 0.67 +*+ + ++ +++ + + peak 2206 Upper HE21 GLN 359 - QQD LEU 362 5.44 20 0.47 0.75 ++++++++++++*+++++++ peak 852 Upper HE21 GLN 359 - HA ALA 416 4.32 15 0.16 0.38 +++++ + *+++++++ + peak 844 Upper HA GLU 360 - HG2 GLU 360 3.64 10 0.10 0.26 ++ +++ ++ +*+ peak 135 Upper HA GLU 360 - QB ALA 363 4.08 7 0.10 0.38 *++ + + ++ peak 2225 Upper HA GLU 360 - H GLN 364 5.50 6 0.08 0.33 ++ + +* + peak 2247 Upper HB3 GLU 360 - QB ALA 361 4.25 8 0.10 0.24 ++++ * + ++ peak 1607 Upper HB3 GLU 360 - HE21 GLN 364 4.94 11 0.12 0.28 +*+ + + ++ ++++ peak 915 Upper H ALA 361 - H ALA 363 4.14 20 0.28 0.41 ++++++++++++++*+++++ peak 178 Upper HA ALA 361 - HG2 GLN 364 3.84 11 0.10 0.22 *+++ + ++ ++ ++ peak 2349 Upper H LEU 362 - HB3 LEU 365 5.50 11 0.20 0.50 +*++ + + +++++ peak 2390 Upper H LEU 362 - QE PHE 392 5.50 17 0.33 0.63 ++++ ++*+++++++ +++ peak 187 Upper HA LEU 362 - QG GLN 391 5.34 7 0.14 0.50 + + +* + ++ peak 3222 Upper HB2 LEU 362 - HA LEU 389 5.47 16 0.20 0.46 +++++++*+++ ++ ++ + peak 1873 Upper HB2 LEU 362 - H PHE 392 4.60 10 0.14 0.36 ++ ++ ++*+ ++ peak 1168 Upper QD2 LEU 362 - H GLU 413 5.50 20 0.83 1.04 ++++++++++++++++*+++ peak 2316 Upper H ALA 363 - QD2 LEU 365 5.50 6 0.07 0.20 *+ + +++ peak 2406 Upper H GLN 364 - HB3 LEU 365 5.50 20 0.49 0.70 ++++++++++++*+++++++ peak 2390 Upper H GLN 364 - H ARG 366 4.58 6 0.06 0.18 +* + + + + peak 208 Upper HA GLN 364 - HE21 GLN 364 5.50 6 0.08 0.19 + + + + +* peak 396 Upper HA ARG 366 - HB VAL 388 4.66 12 0.21 0.47 ++++ + +++*++ + peak 586 Upper QB ARG 366 - H VAL 388 5.49 9 0.15 0.47 ++++ +++*+ peak 2448 Upper H GLU 367 - HG3 GLU 367 4.10 8 0.07 0.19 ++ + +*++ + peak 2468 Upper H GLU 367 - QQD LEU 368 4.43 8 0.08 0.23 + * + +++++ peak 2531 Upper QB GLU 367 - QQD LEU 368 4.04 17 0.23 0.41 ++++*++++++ +++++ + peak 2463 Upper HB2 CYS 369 - HB3 LEU 373 3.85 9 0.07 0.22 +++ + +* + ++ peak 8276 Upper H TRP 372 - HG LEU 373 5.50 11 0.11 0.23 + +++* + +++ + + peak 1935 Upper HB2 TRP 372 - H ARG 374 5.50 17 0.13 0.21 +++++++*+++++++ ++ peak 2642 Upper HE3 TRP 372 - HG LEU 373 5.50 19 0.18 0.29 ++++++*+++++++++++ + peak 1934 Upper HE1 TRP 372 - HB3 LEU 373 5.01 12 0.14 0.25 ++++ + *+ +++++ peak 255 Upper HZ2 TRP 372 - HB3 LEU 373 4.60 12 0.11 0.19 ++++ + +++ * +++ peak 194 Upper HG LEU 373 - QE MET 383 2.70 6 0.09 0.25 ++ + + *+ peak 8122 Upper QD1 LEU 373 - QB LEU 386 4.48 7 0.11 0.47 * + +++++ peak 3065 Upper QD2 LEU 373 - H VAL 388 5.50 6 0.06 0.16 + ++ + +* peak 1124 Upper HD3 PRO 375 - H GLU 376 4.44 6 0.08 0.18 + * + ++ + peak 311 Upper HB3 ARG 378 - HG3 MET 383 5.16 18 0.11 0.15 ++++++++++++++*+ + + peak 2780 Upper HB VAL 388 - H PHE 392 5.50 12 0.18 0.42 ++++ * ++++++ + peak 1165 Upper QG2 VAL 388 - H LEU 389 3.89 12 0.13 0.24 ++*++ +++ + ++ + peak 1138 Upper QG2 VAL 388 - HG2 PRO 412 5.50 15 0.21 0.41 *++++++++++ ++ ++ peak 3788 Upper H LEU 389 - HG3 PRO 412 4.67 7 0.08 0.38 +++ ++ *+ peak 3813 Upper HA LEU 389 - QQD LEU 389 2.88 10 0.11 0.29 + * ++ ++ ++ ++ peak 856 Upper QQD LEU 389 - HA PRO 412 3.58 10 0.18 0.46 + + ++ ++ ++ *+ peak 3744 Upper QQD LEU 389 - H ALA 416 5.19 10 0.11 0.30 + + ++ ++ ++ *+ peak 3198 Upper HA GLN 391 - H ALA 395 5.50 10 0.11 0.28 ++ +* + ++ +++ peak 1860 Upper QG GLN 391 - HA3 GLY 394 5.34 6 0.06 0.24 + ++ * ++ peak 3222 Upper H PHE 392 - QB ALA 395 5.50 11 0.10 0.33 ++++++ + +* ++ peak 1728 Upper QD PHE 392 - HG LEU 393 4.89 10 0.10 0.38 + ++ * + ++ + + + peak 3284 Upper QD PHE 392 - QQD LEU 393 3.11 11 0.14 0.60 +++ + + + ++* ++ peak 149 Upper QD PHE 392 - QQD LEU 396 4.40 8 0.07 0.22 ++ + + * ++ + peak 148 Upper QE PHE 392 - QQD LEU 393 3.97 9 0.09 0.27 ++++ + +*+ + peak 164 Upper QE PHE 392 - QQD LEU 396 3.70 14 0.25 0.47 ++++ + + +++*++ ++ peak 165 Upper QE PHE 392 - QD1 LEU 396 4.26 11 0.32 0.81 ++++ * + +++ ++ peak 165 Upper QE PHE 392 - QD2 LEU 396 4.26 14 0.22 0.57 +*++++ ++++++ ++ peak 3349 Upper QE PHE 392 - QQG VAL 404 4.97 7 0.07 0.31 ++ * + ++ + peak 3580 Upper QE PHE 392 - HB VAL 419 5.50 14 0.18 0.37 * ++++ + ++ ++++++ peak 157 Upper HZ PHE 392 - QQD LEU 396 5.18 9 0.10 0.30 ++ + * + + + ++ peak 183 Upper H LEU 393 - QQD LEU 396 5.44 9 0.11 0.31 ++ + + * + + ++ peak 3357 Upper HA LEU 393 - QQD LEU 396 3.54 12 0.14 0.38 ++++ + ++ *++ ++ peak 3332 Upper HB2 LEU 393 - QQD LEU 396 5.44 10 0.13 0.38 ++ + + ++ *++ + peak 3258 Upper HB3 LEU 393 - QQD LEU 396 4.75 11 0.15 0.50 ++ + + + +++* + + peak 3320 Upper HB3 LEU 393 - HE21 GLN 401 5.50 16 0.25 0.57 +++++ + + +++*+ ++++ peak 1199 Upper HG LEU 393 - QQD LEU 396 4.58 8 0.34 1.09 * + + + + +++ peak 3265 Upper QQD LEU 393 - QG GLN 405 3.71 10 0.08 0.25 + ++++ + ++ + * peak 3599 Upper QD1 LEU 393 - QG GLN 405 5.22 11 0.12 0.34 ++ ++ + + + +* + + peak 3599 Upper H GLY 394 - H LEU 396 5.50 7 0.08 0.42 ++ + + *+ + peak 432 Upper H ALA 395 - HG LEU 396 5.50 13 0.44 0.85 +*++++ + ++++ ++ peak 3361 Upper H LEU 396 - HB2 LEU 396 3.48 7 0.06 0.22 ++ + + + +* peak 1186 Upper H LEU 396 - HB3 LEU 396 3.77 7 0.09 0.27 ++ + + + *+ peak 1187 Upper H LEU 396 - QD2 LEU 396 3.81 7 0.09 0.28 *+ + + + ++ peak 1189 Upper H LEU 396 - QD1 ILE 400 4.92 7 0.11 0.42 ++ + + + *+ peak 3487 Upper H LEU 396 - H GLN 401 5.50 8 0.10 0.31 ++ ++ + + +* peak 468 Upper H LEU 396 - HA GLN 401 5.39 7 0.11 0.39 ++ + + + +* peak 3521 Upper HA LEU 396 - H GLN 401 5.50 7 0.07 0.22 + + + + ++ * peak 3367 Upper HB2 LEU 396 - HE21 GLN 401 4.34 8 0.10 0.33 +++ + + ++* peak 1198 Upper HG LEU 396 - QG2 VAL 419 3.85 7 0.06 0.23 ++ + + + *+ peak 3956 Upper QD1 LEU 396 - H ILE 400 5.50 13 0.49 0.89 +*++++ + ++++ ++ peak 234 Upper QQD LEU 396 - H ILE 400 4.54 13 0.16 0.35 ++++++ + +++* ++ peak 234 Upper QD1 LEU 396 - HG12 ILE 400 5.50 12 0.17 0.54 *++ ++ + ++++ ++ peak 3470 Upper QQD LEU 396 - H GLN 405 5.44 13 0.13 0.26 ++++++ + +++* ++ peak 3359 Upper QQD LEU 396 - H VAL 419 4.35 7 0.07 0.26 *+ + + + ++ peak 1314 Upper QD1 LEU 396 - H VAL 419 5.05 12 0.16 0.36 +++++ + +*++ ++ peak 1314 Upper QD2 LEU 396 - H ILE 400 5.50 7 0.07 0.32 ++ + + + *+ peak 284 Upper QB GLU 399 - HG13 ILE 400 3.90 8 0.15 0.45 +* +++ + + + peak 3476 Upper QG GLU 399 - QG2 ILE 400 4.03 6 0.06 0.31 + + + * + + peak 1613 Upper QG2 ILE 400 - H LEU 422 5.30 11 0.11 0.27 + + ++ + +++ + +* peak 1675 Upper QD1 ILE 400 - QD ARG 423 4.06 8 0.10 0.42 ++ + + + *+ + peak 2729 Upper HB2 GLN 401 - HE22 GLN 401 3.72 11 0.09 0.23 ++ + + + ++ *++ + peak 1204 Upper HA ALA 402 - HE22 GLN 405 5.50 19 0.17 0.22 +++++++++++++*+++ ++ peak 497 Upper QB ALA 402 - HE21 GLN 405 5.50 16 0.19 0.35 ++++ ++ +++++*+++ + peak 1223 Upper H GLN 407 - HD2 PRO 409 5.50 13 0.12 0.35 + + ++++ + ++++*+ peak 3707 Upper HB2 PRO 409 - HB3 SER 411 5.50 8 0.07 0.19 * + + ++ + ++ peak 3739 Upper HB2 PRO 412 - H GLU 414 5.50 17 0.19 0.27 +*+ +++++++++ +++ ++ peak 3807 Upper H GLU 414 - QD2 LEU 418 5.50 7 0.10 0.20 + ++ ++ * + peak 1278 Upper HA ALA 417 - HB2 ASP 420 3.58 7 0.07 0.14 + ++ + * ++ peak 3900 Upper QQG VAL 419 - QD ARG 423 4.70 12 0.14 0.36 ++ ++* + +++++ + peak 1756 Upper H ARG 423 - QG ARG 423 3.66 10 0.11 0.31 + + + + ++ *+ + + peak 4044 Upper H ARG 423 - HG2 ARG 423 4.34 9 0.07 0.19 + + + +* ++ + + peak 4044 VdW CG ARG 44 - C ARG 44 2.90 7 0.08 0.24 + + + +* + + VdW O LEU 45 - HB2 CYS 49 2.30 9 0.18 0.23 + + + + ++*++ VdW HA ARG 46 - HB2 CYS 49 2.00 8 0.12 0.27 + +++ ++* + VdW CG PHE 47 - C PHE 47 2.90 17 0.20 0.24 +++ ++++++++ +++++* VdW HB3 PHE 50 - NE2 GLN 91 2.45 6 0.16 0.25 ++ +* + + VdW CD1 PHE 50 - O PRO 58 2.90 12 0.19 0.41 +++ + + *+++ + ++ VdW HD1 PHE 50 - O PRO 58 2.30 12 0.23 0.50 +++ + + *+++ + ++ VdW CE1 PHE 50 - O GLY 57 2.90 13 0.29 0.51 +++ + + *+++++ ++ VdW HE1 PHE 50 - O GLY 57 2.30 10 0.18 0.54 +++ + + ++*+ + VdW CZ PHE 50 - O GLY 57 2.90 17 0.27 0.38 + + *++++++++ ++++++ VdW CZ PHE 50 - CG GLU 60 3.20 17 0.22 0.32 +++ ++++++++ *+++++ VdW CZ PHE 50 - HG2 GLU 60 2.60 9 0.22 0.46 +++ + + + *+ + VdW HZ PHE 50 - O THR 56 2.30 11 0.20 0.44 ++ + ++*+ ++ ++ VdW HZ PHE 50 - CG GLU 60 2.60 7 0.17 0.29 ++ + + ++ * VdW HZ PHE 50 - CD GLU 60 2.50 10 0.16 0.27 + +* + ++ + ++ + VdW CE2 PHE 50 - O GLY 57 2.90 6 0.14 0.52 +* + +++ VdW CD2 PHE 50 - O PRO 58 2.90 6 0.10 0.39 ++ + *++ VdW HD2 PHE 50 - O PRO 58 2.30 6 0.12 0.49 ++ + *++ VdW CB TYR 52 - CA PRO 58 3.20 11 0.22 0.31 + ++ + + ++ +*+ + VdW CB TYR 52 - HA PRO 58 2.60 18 0.35 0.44 ++++++ ++++++*++++ + VdW HB2 TYR 52 - C GLY 57 2.50 19 0.37 0.60 ++++++++*++++ ++++++ VdW HB2 TYR 52 - O GLY 57 2.30 10 0.20 0.51 ++ + + * + + + ++ VdW HB2 TYR 52 - N PRO 58 2.45 6 0.14 0.34 *+ + ++ + VdW HB3 TYR 52 - HA PRO 58 2.00 16 0.30 0.46 ++ ++*++++++ +++++ VdW CG TYR 52 - C TYR 52 2.90 18 0.23 0.24 +++ ++*++++++ ++++++ VdW CD1 TYR 52 - HD3 PRO 58 2.60 9 0.17 0.46 + + + + *++++ VdW CD2 TYR 52 - HD3 PRO 58 2.60 7 0.14 0.41 + +* + ++ + VdW OH TYR 52 - OH TYR 352 2.60 20 0.63 0.75 +++++++++++++++*++++ VdW H GLU 53 - HB THR 56 1.95 13 0.22 0.34 *+ +++++++++ ++ VdW CB GLU 53 - H GLU 54 2.55 16 0.25 0.29 +++ ++ ++++++ *+++ + VdW C ALA 55 - H GLY 57 2.45 6 0.16 0.47 *+ + ++ + VdW C THR 56 - O GLY 57 2.80 6 0.09 0.28 *+ + ++ + VdW O THR 56 - C GLY 57 2.80 6 0.15 0.47 ++ + ++ * VdW O THR 56 - O GLY 57 2.60 8 0.37 0.95 *++ + +++ + VdW HA2 GLY 57 - CD PRO 58 2.60 20 0.26 0.30 ++++++++++++++++*+++ VdW HA3 GLY 57 - HE21 GLN 359 1.95 8 0.16 0.36 + + +++ + + * VdW CD PRO 58 - CD PRO 358 3.20 20 0.66 0.72 +++++++++++++++++++* VdW CD PRO 58 - CG PRO 358 3.20 20 0.41 0.63 +++++++++++++++*++++ VdW CD PRO 58 - HG2 PRO 358 2.60 10 0.22 0.44 ++ + + ++ +*++ VdW CD PRO 58 - HD2 PRO 358 2.60 20 0.79 0.97 ++++++++++++*+++++++ VdW CB PRO 58 - CA ALA 95 3.20 19 0.46 0.63 +++ ++++++++++*+++++ VdW CB PRO 58 - HA ALA 95 2.60 9 0.14 0.37 + ++ +++ * ++ VdW CB PRO 58 - CB ALA 95 3.20 20 0.53 0.62 +++++++++++*++++++++ VdW CB PRO 58 - HB1 ALA 95 2.60 10 0.17 0.29 + + + *++ + +++ VdW CB PRO 58 - C ALA 95 3.10 17 0.38 0.59 ++++ +++++++*++ +++ VdW CB PRO 58 - O ALA 95 2.90 10 0.20 0.66 + ++ +++*+ ++ VdW HB2 PRO 58 - CA ALA 95 2.60 20 0.70 0.97 ++++++++++++++*+++++ VdW HB2 PRO 58 - HA ALA 95 2.00 7 0.15 0.45 + +++ *+ + VdW HB2 PRO 58 - CB ALA 95 2.60 20 0.99 1.08 +++++++++++*++++++++ VdW HB2 PRO 58 - HB1 ALA 95 2.00 16 0.38 0.63 +++*+ ++++++ +++++ VdW HB2 PRO 58 - HB2 ALA 95 2.00 15 0.34 0.64 +++ ++++ +++* + +++ VdW HB2 PRO 58 - HB3 ALA 95 2.00 6 0.14 0.57 ++ *+ + + VdW HB2 PRO 58 - C ALA 95 2.50 9 0.21 0.62 ++++ *++ ++ VdW HB3 PRO 58 - C ALA 95 2.50 10 0.20 0.32 +++ + + + ++ *+ VdW CG PRO 58 - CD PRO 358 3.20 19 0.31 0.52 +++++++++ +++*++++++ VdW CG PRO 58 - HD2 PRO 358 2.60 20 0.69 0.89 ++++++*+++++++++++++ VdW HG3 PRO 58 - CA GLY 357 2.60 7 0.18 0.51 + ++ + + * + VdW HG3 PRO 58 - HD2 PRO 358 2.00 13 0.29 0.52 ++ ++++* +++ +++ VdW HD2 PRO 58 - CD PRO 358 2.60 15 0.44 0.97 ++*+ +++ ++ +++ +++ VdW HD2 PRO 58 - CG PRO 358 2.60 20 0.57 0.95 +++++++++++++++*++++ VdW HD2 PRO 58 - HG2 PRO 358 2.00 16 0.48 0.72 ++ +++++++*+ +++++ VdW HD2 PRO 58 - HD2 PRO 358 2.00 12 0.23 0.47 +++ +++ + +++ +* VdW HD3 PRO 58 - CD PRO 358 2.60 11 0.25 0.59 + ++ + +++* ++ + VdW HD3 PRO 58 - HD2 PRO 358 2.00 10 0.30 0.79 + ++ + *+++ ++ VdW N GLN 59 - HG2 GLN 59 2.45 8 0.16 0.31 + + +++ * ++ VdW H GLN 59 - CG GLN 59 2.55 9 0.16 0.29 + + + +++ * ++ VdW H GLN 59 - HG2 GLN 59 1.95 15 0.30 0.52 + +++++++++ *++++ VdW CB GLN 59 - CB GLN 359 3.20 14 0.23 0.39 * ++++++ +++ ++++ VdW CB GLN 59 - HB2 GLN 359 2.60 19 0.37 0.60 +++++++++ +++++*++++ VdW HB2 GLN 59 - CB GLN 359 2.60 18 0.35 0.82 *++++++++ ++ +++++++ VdW HB2 GLN 59 - HB2 GLN 359 2.00 8 0.21 0.61 *++ + +++ + VdW HB2 GLN 59 - HB3 GLN 359 2.00 6 0.13 0.42 + + +* + + VdW HB3 GLN 59 - CD2 PHE 92 2.60 8 0.12 0.33 +* ++ ++++ VdW CG GLN 59 - HB2 GLN 359 2.60 14 0.29 0.52 + +++++ +++ ++++* VdW CG GLN 59 - C GLN 359 3.10 8 0.19 0.46 *+ + + ++ ++ VdW CG GLN 59 - N GLU 360 3.05 10 0.17 0.30 ++ +++ +*+ ++ VdW HG2 GLN 59 - HB2 GLN 359 2.00 8 0.20 0.55 ++ + ++ *+ + VdW HG3 GLN 59 - C GLN 359 2.50 14 0.31 0.48 + +++++*+++ ++++ VdW HG3 GLN 59 - N GLU 360 2.45 18 0.37 0.67 ++++++++++++*+ ++++ VdW HG3 GLN 59 - CA GLU 360 2.60 10 0.18 0.48 +++ ++ ++ *+ + VdW CD GLN 59 - CZ PHE 92 3.10 6 0.12 0.33 ++ +* ++ VdW CD GLN 59 - CB ALA 95 3.10 19 0.47 0.59 +++++++++*+++++++++ VdW CD GLN 59 - HB2 ALA 95 2.50 11 0.23 0.47 ++ + + +++ + +*+ VdW OE1 GLN 59 - CG PHE 92 2.90 6 0.11 0.26 * +++ ++ VdW OE1 GLN 59 - CD1 PHE 92 2.90 10 0.15 0.38 ++ ++++ *+++ VdW OE1 GLN 59 - CD2 PHE 92 2.90 7 0.13 0.39 + ++++ + * VdW OE1 GLN 59 - CB ALA 95 2.90 17 0.30 0.42 + +++++++++*+ +++++ VdW OE1 GLN 59 - HB2 ALA 95 2.30 6 0.12 0.27 + *+ + + + VdW NE2 GLN 59 - CB ALA 95 3.05 20 0.50 0.61 ++++++++++++*+++++++ VdW NE2 GLN 59 - HB1 ALA 95 2.45 7 0.15 0.46 + + ++*+ + VdW HE22 GLN 59 - CB ALA 95 2.55 9 0.16 0.36 ++* + + ++ ++ VdW O GLN 59 - N LEU 62 2.75 16 0.24 0.34 ++ ++++++*++ +++++ VdW N GLU 60 - HG3 GLN 359 2.45 15 0.33 0.66 +++++ + ++++++++ * VdW CA GLU 60 - HG3 GLN 359 2.60 8 0.17 0.48 ++ + ++ ++ * VdW CA GLU 60 - HZ PHE 392 2.60 11 0.22 0.33 ++ ++*++++ + + VdW HA GLU 60 - CZ PHE 392 2.60 20 0.42 0.52 ++++++++*+++++++++++ VdW HA GLU 60 - HZ PHE 392 2.00 20 0.45 0.53 *+++++++++++++++++++ VdW CG GLU 60 - C GLU 60 2.90 18 0.21 0.23 +++ ++++++*++ ++++++ VdW C ALA 61 - HG LEU 65 2.50 17 0.29 0.44 + +*+++++++ +++++++ VdW O ALA 61 - C LEU 62 2.80 19 0.28 0.35 ++++++++++++ +*+++++ VdW O ALA 61 - N ALA 63 2.75 6 0.16 0.31 ++ + + +* VdW O ALA 61 - N GLN 64 2.75 16 0.27 0.41 ++*++ ++++++ +++ ++ VdW O ALA 61 - N LEU 65 2.75 18 0.31 0.41 +++ +*+++++++ ++++++ VdW O ALA 61 - H LEU 65 1.80 17 0.28 0.42 ++ *++++++++ ++++++ VdW HA LEU 62 - CD1 LEU 65 2.60 11 0.20 0.34 + +++* + ++ +++ VdW HG LEU 62 - CG1 VAL 88 2.60 9 0.17 0.34 +++ + + *+++ VdW CD1 LEU 62 - HD1 PHE 92 2.60 8 0.13 0.41 ++ *+++ + + VdW HD11 LEU 62 - CD2 LEU 362 2.60 6 0.11 0.49 + * + + ++ VdW CD2 LEU 62 - C LEU 62 3.10 20 0.54 0.61 +*++++++++++++++++++ VdW CD2 LEU 62 - O LEU 62 2.90 14 0.28 0.41 ++++ +++ + *++ +++ VdW CD2 LEU 62 - HD12 LEU 362 2.60 6 0.09 0.43 +*+ + + + VdW CD2 LEU 62 - HD13 LEU 362 2.60 6 0.12 0.56 + + + + * + VdW HD21 LEU 62 - C LEU 62 2.50 8 0.15 0.42 ++ * ++ + + + VdW HD21 LEU 62 - O LEU 62 2.30 8 0.15 0.48 *+ +++ ++ + VdW HD22 LEU 62 - C LEU 62 2.50 9 0.17 0.46 +* ++++ + ++ VdW HD22 LEU 62 - O LEU 62 2.30 7 0.13 0.47 + *+ + + ++ VdW HD22 LEU 62 - N ALA 63 2.45 6 0.08 0.29 * +++ + + VdW HD23 LEU 62 - C LEU 62 2.50 9 0.16 0.49 + +++ ++ * ++ VdW HD23 LEU 62 - N ALA 63 2.45 6 0.07 0.27 ++ + + +* VdW CB ALA 63 - HB2 PRO 412 2.60 8 0.20 0.37 ++* +++ + + VdW CB ALA 63 - C PRO 412 3.10 8 0.17 0.36 ++++ + * ++ VdW HB1 ALA 63 - HG2 PRO 412 2.00 7 0.12 0.40 + +* ++++ VdW CD1 LEU 65 - HB3 GLN 91 2.60 8 0.16 0.37 + + * + + + + + VdW HD13 LEU 65 - HB3 GLN 91 2.00 7 0.12 0.40 ++++ ++ * VdW CG GLU 67 - C GLU 67 2.90 17 0.22 0.24 + ++++ ++ +++++++++* VdW CG TRP 72 - N LEU 73 3.05 9 0.20 0.28 *++ ++ ++ ++ VdW HG LEU 73 - C LEU 73 2.50 20 0.27 0.36 +++++++++++++*++++++ VdW HA ARG 74 - CD PRO 75 2.60 20 0.26 0.27 ++++++++*+++++++++++ VdW C ARG 74 - H GLU 76 2.45 20 0.32 0.35 +++++*++++++++++++++ VdW HA PRO 75 - CE MET 83 2.60 7 0.18 0.21 + + * ++ + + VdW O LYS 80 - N LEU 84 2.75 9 0.18 0.29 + + ++++ * + + VdW CA LEU 84 - CD2 LEU 84 3.00 6 0.06 0.21 * + ++ + + VdW HB2 LEU 89 - C SER 111 2.50 18 0.36 0.47 ++ +++++ +++++*+++++ VdW HG LEU 89 - N GLU 90 2.45 14 0.22 0.38 ++ +++++ ++ +*++ + VdW CD2 LEU 89 - C LEU 89 3.10 6 0.09 0.34 + + ++ *+ VdW NE2 GLN 91 - O GLN 91 2.75 6 0.14 0.23 * +++ + + VdW CZ PHE 92 - HA GLU 360 2.60 16 0.31 0.50 +++* ++++ ++ +++ +++ VdW HZ PHE 92 - CB ALA 116 2.60 10 0.20 0.25 + +* + + ++ ++ + VdW HZ PHE 92 - CA GLU 360 2.60 10 0.17 0.27 *+++ + + +++ + VdW HZ PHE 92 - HA GLU 360 2.00 20 0.39 0.57 +++++++++++++++*++++ VdW CE2 PHE 92 - CB ALA 363 3.20 7 0.11 0.34 +* ++ +++ VdW CD2 PHE 92 - C PHE 92 3.10 7 0.11 0.37 ++ + + + * + VdW HA2 GLY 94 - NE2 GLN 101 2.45 7 0.14 0.25 +*+ ++ + + VdW C GLY 94 - H LEU 96 2.45 10 0.22 0.51 + ++ +*+++ ++ VdW O GLY 94 - C ALA 95 2.80 9 0.12 0.27 + + ++++ + *+ VdW O GLY 94 - N LEU 96 2.75 10 0.13 0.32 + ++ +*+++ ++ VdW C ALA 95 - CG LEU 96 3.10 10 0.16 0.41 + ++ +++*+ ++ VdW C ALA 95 - HG LEU 96 2.50 10 0.26 0.58 + ++ +++*+ ++ VdW N LEU 96 - HG LEU 96 2.45 10 0.18 0.36 + ++ +++++ *+ VdW N LEU 96 - CD1 LEU 96 3.05 10 0.14 0.33 +++ ++*+ + ++ VdW N LEU 96 - CD2 LEU 96 3.05 10 0.15 0.33 +++ ++++ * ++ VdW H LEU 96 - CG LEU 96 2.55 10 0.17 0.35 +*+ ++++ + ++ VdW H LEU 96 - CD1 LEU 96 2.55 10 0.16 0.42 +*+ ++++ + ++ VdW H LEU 96 - CD2 LEU 96 2.55 10 0.26 0.55 +++ +*++ + ++ VdW CB LEU 96 - CD PRO 97 3.20 8 0.17 0.28 + + ++ * + ++ VdW CB LEU 96 - HD2 PRO 97 2.60 16 0.25 0.38 ++++++++* ++ +++++ VdW HB2 PRO 97 - HD2 PRO 98 2.00 11 0.20 0.29 +*++ + +++++ + VdW HG2 PRO 97 - HG3 GLU 99 2.00 8 0.12 0.44 + + *+ + ++ + VdW O PRO 97 - HB3 GLN 101 2.30 6 0.17 0.26 ++ ++ + * VdW H GLU 99 - CG GLU 99 2.55 6 0.10 0.38 + + *+ ++ VdW N ILE 100 - CG1 ILE 100 2.85 15 0.20 0.23 ++++ +++ ++ +++ ++* VdW H ILE 100 - CG1 ILE 100 2.55 20 0.30 0.34 ++*+++++++++++++++++ VdW CB SER 111 - HD2 PRO 112 2.60 6 0.16 0.23 ++ * ++ + VdW HB2 PRO 112 - CB ALA 363 2.60 8 0.16 0.38 +*++ + + ++ VdW HB2 PRO 112 - HB1 ALA 363 2.00 6 0.12 0.27 ++ *+ ++ VdW C PRO 112 - CB ALA 363 3.10 18 0.28 0.34 +++ +++++++++ +*++++ VdW O PRO 112 - CB ALA 363 2.90 12 0.21 0.36 ++++ * ++ +++++ VdW O PRO 112 - HB3 ALA 363 2.30 6 0.09 0.32 + + +* + + VdW O ALA 116 - HG22 VAL 119 2.30 6 0.10 0.43 + ++ * ++ VdW O ALA 116 - HG23 VAL 119 2.30 7 0.12 0.34 + + + + * ++ VdW CG PHE 347 - C PHE 347 2.90 8 0.10 0.23 ++*+ + + ++ VdW CG PHE 350 - C PHE 350 2.90 11 0.13 0.24 +++* + ++ ++++ VdW CE1 PHE 350 - O GLY 357 2.90 9 0.16 0.46 + * +++ + ++ + VdW CE1 PHE 350 - O PRO 358 2.90 9 0.30 0.72 ++++ + *+++ VdW HE1 PHE 350 - O GLY 357 2.30 12 0.25 0.55 + ++++*+ + ++++ VdW CZ PHE 350 - O GLY 357 2.90 8 0.10 0.28 ++++ * + ++ VdW CZ PHE 350 - O PRO 358 2.90 12 0.34 0.70 ++++ + ++ *++++ VdW CZ PHE 350 - CG GLU 360 3.20 7 0.12 0.32 +++ + * ++ VdW CZ PHE 350 - HG2 GLU 360 2.60 6 0.14 0.48 *++ + + + VdW HZ PHE 350 - HA PRO 358 2.00 7 0.16 0.41 ++ + + *++ VdW HE2 PHE 350 - O GLY 357 2.30 6 0.10 0.55 + ++ ++ * VdW CD2 PHE 350 - C PHE 350 3.10 9 0.15 0.38 +++* + ++++ VdW CD2 PHE 350 - O PHE 350 2.90 9 0.14 0.42 +++* + ++++ VdW HD2 PHE 350 - O PHE 350 2.30 9 0.12 0.34 +++* + ++++ VdW O HIS 351 - CG2 THR 356 2.90 7 0.12 0.35 ++ + * +++ VdW CB TYR 352 - HA PRO 358 2.60 20 0.35 0.48 ++++++++++++++++++*+ VdW HB2 TYR 352 - C GLY 357 2.50 14 0.20 0.43 +++* +++ ++ +++ ++ VdW HB2 TYR 352 - O GLY 357 2.30 16 0.30 0.46 ++++++ + +++*+++++ VdW HB2 TYR 352 - HA PRO 358 2.00 7 0.12 0.41 ++ + + +*+ VdW CG TYR 352 - C TYR 352 2.90 8 0.14 0.24 +++* + + ++ VdW CE2 TYR 352 - HD3 PRO 358 2.60 11 0.19 0.40 + +++++ + + ++* VdW CD2 TYR 352 - C GLY 357 3.10 6 0.13 0.50 *++ + + + VdW HD2 TYR 352 - N GLY 357 2.45 7 0.15 0.51 +++ * + + + VdW H GLU 353 - HB THR 356 1.95 8 0.14 0.34 +*++ + + + + VdW CB GLU 353 - H GLU 354 2.55 10 0.20 0.30 ++++ + * +++ + VdW C ALA 355 - H GLY 357 2.45 12 0.26 0.44 +++ ++ +++ ++* + VdW CG2 THR 356 - O THR 356 2.90 9 0.21 0.32 + ++ * +++ ++ VdW C THR 356 - O GLY 357 2.80 10 0.14 0.28 +++ ++ ++ +* + VdW O THR 356 - C GLY 357 2.80 9 0.20 0.47 +++ + ++ *+ + VdW O THR 356 - O GLY 357 2.60 18 0.55 0.96 ++++ +++++++++* ++++ VdW O THR 356 - CB GLU 360 2.90 7 0.12 0.37 ++ + + +*+ VdW HA2 GLY 357 - CD PRO 358 2.60 19 0.24 0.30 +++++++++* +++++++++ VdW O GLY 357 - HB3 GLU 360 2.30 8 0.18 0.39 *+ +++ + + + VdW CB PRO 358 - CA ALA 395 3.20 11 0.29 0.61 *+++ + + +++ ++ VdW CB PRO 358 - CB ALA 395 3.20 15 0.34 0.61 ++++ +++ ++ *++ +++ VdW CB PRO 358 - HB3 ALA 395 2.60 9 0.17 0.52 +++* + ++ ++ VdW CB PRO 358 - C ALA 395 3.10 20 0.50 0.67 ++++++++*+++++++++++ VdW CB PRO 358 - O ALA 395 2.90 11 0.27 0.65 ++ ++ + + + ++ +* VdW HB2 PRO 358 - CA ALA 395 2.60 14 0.51 1.01 ++++ + * ++ +++ +++ VdW HB2 PRO 358 - CB ALA 395 2.60 20 0.76 1.05 +++*++++++++++++++++ VdW HB2 PRO 358 - HB1 ALA 395 2.00 6 0.18 0.89 ++ + * ++ VdW HB2 PRO 358 - HB3 ALA 395 2.00 13 0.37 0.87 +++*+ + ++ ++ +++ VdW HB2 PRO 358 - C ALA 395 2.50 19 0.41 0.74 ++ +++++++++++++++*+ VdW HB3 PRO 358 - C ALA 395 2.50 6 0.14 0.28 ++ + + + * VdW C PRO 358 - CB ALA 395 3.10 10 0.19 0.44 ++ + + ++ *+++ VdW O PRO 358 - HA ALA 395 2.30 9 0.18 0.49 ++*+ + ++ ++ VdW CD GLN 359 - CB ALA 395 3.10 16 0.35 0.56 +++++ + +*+++++++ + VdW OE1 GLN 359 - CD2 PHE 392 2.90 7 0.12 0.40 +++ + *++ VdW OE1 GLN 359 - CB ALA 395 2.90 15 0.22 0.35 ++++ + *++++++++ + VdW NE2 GLN 359 - CB ALA 395 3.05 20 0.42 0.59 ++++++++++*+++++++++ VdW CG GLU 360 - C GLU 360 2.90 8 0.17 0.23 ++++ + + +* VdW HG2 GLU 360 - C GLU 360 2.50 6 0.08 0.28 ++ + + +* VdW HG3 GLU 360 - C GLU 360 2.50 6 0.10 0.31 ++ + +*+ VdW C ALA 361 - HG LEU 365 2.50 17 0.30 0.47 +++ +++ +*++++ +++++ VdW O ALA 361 - C LEU 362 2.80 20 0.31 0.35 *+++++++++++++++++++ VdW O ALA 361 - N ALA 363 2.75 12 0.20 0.31 ++ ++ ++*++ ++ + VdW O ALA 361 - N GLN 364 2.75 18 0.27 0.36 ++*++++ ++++ +++++++ VdW O ALA 361 - N LEU 365 2.75 9 0.18 0.31 ++++ + * +++ VdW O ALA 361 - H LEU 365 1.80 11 0.18 0.32 ++++ + *+ +++ + VdW O ALA 361 - HG LEU 365 2.30 9 0.18 0.29 +++ ++ ++ +* VdW HA LEU 362 - CD1 LEU 365 2.60 8 0.15 0.32 ++ + + * + ++ VdW CG LEU 362 - HD2 PHE 392 2.60 6 0.09 0.32 * + ++ + + VdW CD1 LEU 362 - HD1 PHE 392 2.60 6 0.16 0.42 + +* + ++ VdW CD2 LEU 362 - C LEU 362 3.10 20 0.53 0.61 ++++++++++++++*+++++ VdW CD2 LEU 362 - O LEU 362 2.90 20 0.38 0.51 +++++++*++++++++++++ VdW HD21 LEU 362 - C LEU 362 2.50 9 0.19 0.41 + * + + ++ +++ VdW HD21 LEU 362 - O LEU 362 2.30 8 0.17 0.47 + +++ + + *+ VdW HD22 LEU 362 - C LEU 362 2.50 8 0.17 0.41 ++ ++ * + ++ VdW HD23 LEU 362 - O LEU 362 2.30 8 0.16 0.43 + * + + + +++ VdW H GLN 364 - CG GLN 364 2.55 13 0.23 0.31 +++++ + + +++*++ VdW O GLN 364 - N LEU 368 2.75 7 0.17 0.34 ++ ++ * ++ VdW O GLN 364 - H LEU 368 1.80 6 0.15 0.27 + *+ + ++ VdW CD1 LEU 365 - HB3 GLN 391 2.60 17 0.29 0.48 +++ +++ +*++++ +++++ VdW CG GLU 367 - C GLU 367 2.90 13 0.16 0.24 ++++ + + ++++*+ + VdW SG CYS 369 - N ARG 370 3.25 10 0.18 0.32 ++++ ++ ++*+ VdW CG TRP 372 - N LEU 373 3.05 11 0.20 0.26 ++* +++++ + + + VdW HG LEU 373 - C LEU 373 2.50 20 0.30 0.38 ++++++++++++++++*+++ VdW HA ARG 374 - CD PRO 375 2.60 20 0.27 0.28 ++++++++++++++++*+++ VdW C ARG 374 - H GLU 376 2.45 20 0.33 0.38 ++++++++++++++++++*+ VdW HA PRO 375 - CE MET 383 2.60 8 0.20 0.25 +++ + + * ++ VdW HB2 LEU 389 - C SER 411 2.50 15 0.27 0.45 * +++++++ +++ ++ ++ VdW HG LEU 389 - N GLU 390 2.45 9 0.16 0.44 + + *++ ++ + + VdW HG LEU 389 - N SER 411 2.45 8 0.14 0.42 ++ +++ + + * VdW CD1 LEU 389 - N GLU 390 3.05 6 0.11 0.29 + ++ * + + VdW CD2 LEU 389 - C LEU 389 3.10 6 0.11 0.34 + +* + + + VdW CD1 PHE 392 - C PHE 392 3.10 7 0.11 0.37 + * ++ + ++ VdW HD1 PHE 392 - C PHE 392 2.50 7 0.12 0.41 + * ++ + ++ VdW HZ PHE 392 - CB ALA 416 2.60 14 0.21 0.27 + ++ ++++*+ ++++ + VdW CD2 PHE 392 - C PHE 392 3.10 10 0.19 0.36 ++ *++ + + ++ + VdW HD2 PHE 392 - C PHE 392 2.50 9 0.18 0.44 ++ ++* + + + + VdW HA2 GLY 394 - NE2 GLN 401 2.45 6 0.14 0.25 ++ + *++ VdW C GLY 394 - H LEU 396 2.45 7 0.13 0.40 ++ + + * ++ VdW O GLY 394 - C ALA 395 2.80 6 0.11 0.25 ++ ++*+ VdW O GLY 394 - N LEU 396 2.75 7 0.09 0.29 ++ * + + ++ VdW C ALA 395 - CG LEU 396 3.10 7 0.13 0.41 ++ + + + +* VdW C ALA 395 - HG LEU 396 2.50 7 0.21 0.63 ++ + + + *+ VdW O ALA 395 - CG LEU 396 2.90 7 0.11 0.36 ++ + + + +* VdW O ALA 395 - CD2 LEU 396 2.90 7 0.12 0.44 ++ + + + +* VdW N LEU 396 - HG LEU 396 2.45 7 0.12 0.36 ++ + * + ++ VdW N LEU 396 - CD1 LEU 396 3.05 13 0.18 0.32 *+++++ + ++++ ++ VdW N LEU 396 - CD2 LEU 396 3.05 13 0.20 0.34 +++++* + ++++ ++ VdW H LEU 396 - CG LEU 396 2.55 13 0.20 0.34 ++++++ + ++*+ ++ VdW H LEU 396 - CD1 LEU 396 2.55 11 0.18 0.36 ++ +*+ + + ++ ++ VdW H LEU 396 - CD2 LEU 396 2.55 13 0.36 0.58 ++++++ + ++++ *+ VdW CB LEU 396 - CD PRO 397 3.20 6 0.14 0.29 +* + + + + VdW CB LEU 396 - HD2 PRO 397 2.60 12 0.21 0.39 +*++++ + ++++ + VdW CB PRO 397 - HD2 PRO 398 2.60 7 0.19 0.24 + ++* + + + VdW HB2 PRO 397 - HD2 PRO 398 2.00 15 0.23 0.30 ++ ++*+ +++++ +++ + VdW HG2 PRO 397 - HG3 GLU 399 2.00 6 0.13 0.44 + + + * + + VdW H GLU 399 - CG GLU 399 2.55 6 0.10 0.37 + + + + * + VdW N ILE 400 - CG1 ILE 400 2.85 12 0.21 0.24 + *+ ++ + ++++ ++ VdW H ILE 400 - CG1 ILE 400 2.55 20 0.32 0.34 +++++++++++++++++*++ VdW O GLN 401 - CG1 VAL 404 2.90 6 0.18 0.22 ++ * +++ VdW HA ARG 408 - CD PRO 409 2.60 10 0.18 0.28 + + ++ + +++*+ VdW HG2 PRO 409 - H GLY 410 1.95 10 0.18 0.27 + + +*+ ++ + ++ VdW N GLU 413 - HG3 GLU 413 2.45 6 0.16 0.31 + + + + *+ VdW O ALA 416 - HG22 VAL 419 2.30 6 0.12 0.36 + + + + * + Angle PSI LEU 45 -52.00 -32.00 13 5.38 11.40 +++ + + ++++ +++* Angle PHI ARG 48 -91.00 -61.00 20 11.80 15.80 ++++++++++++++++*+++ Angle PSI ARG 48 -34.00 -4.00 20 13.28 16.24 ++++*+++++++++++++++ Angle PSI CYS 49 -51.00 -5.00 18 13.26 23.40 ++* +++++++++ ++++++ Angle PHI PHE 50 -112.00 -54.00 14 5.78 10.87 ++*+ ++++++ ++ + + Angle PHI GLU 54 -70.00 -50.00 20 32.99 36.00 +++++++++++++++++*++ Angle PSI GLU 54 -38.00 -16.00 20 22.42 28.97 ++++++++++++++++*+++ Angle PHI ALA 55 -80.00 -58.00 20 26.96 36.19 +++++++++++++*++++++ Angle PSI ALA 55 -50.00 -30.00 20 13.59 23.30 +++*++++++++++++++++ Angle PHI THR 56 -112.00 -82.00 20 22.86 33.55 ++++++++++++++++++*+ Angle PSI THR 56 -15.00 15.00 18 9.91 20.58 +++ +++++++++ *+++++ Angle PSI PRO 58 -41.00 -31.00 18 10.85 17.43 ++ ++++*+++++++++++ Angle PHI GLN 59 -77.00 -57.00 11 6.05 11.25 ++ ++++++ + *+ Angle PSI GLN 59 -46.00 -26.00 20 23.39 29.27 +*++++++++++++++++++ Angle PHI GLU 60 -75.00 -55.00 20 14.04 16.37 +++++++++++++++++*++ Angle PHI LEU 62 -71.00 -51.00 20 19.10 26.10 ++++++++++++++*+++++ Angle PSI ALA 63 -48.00 -28.00 6 3.94 11.73 + * + + + + Angle PSI GLN 64 -51.00 -31.00 16 8.07 13.24 +++ +++++++* +++++ Angle PHI LEU 65 -71.00 -51.00 10 5.25 12.10 ++ *+ + + ++ ++ Angle PHI ARG 66 -76.00 -56.00 13 5.77 8.55 +++ + +++ +++*++ Angle PHI GLU 67 -79.00 -59.00 15 6.14 11.17 +++*+ ++++++++++ Angle PSI SER 79 155.00 175.00 19 6.98 8.41 ++++++*++++++++ ++++ Angle PHI LYS 80 -69.00 -49.00 19 6.27 7.79 ++++++++++++*++ ++++ Angle PSI LYS 80 -48.00 -28.00 20 12.21 14.77 +++++++++*++++++++++ Angle PSI GLU 81 -50.00 -30.00 20 8.41 11.12 +++++*++++++++++++++ Angle PSI GLN 82 -48.00 -28.00 13 5.20 5.90 ++++ +++++ * ++ + Angle PHI MET 83 -75.00 -55.00 6 4.68 6.69 + + + +*+ Angle PHI LEU 84 -73.00 -53.00 11 5.18 7.13 ++ +++*+ + + ++ Angle PHI VAL 88 -78.00 -58.00 18 6.62 8.47 ++ +++++++++++ +++*+ Angle PHI GLN 91 -74.00 -54.00 18 7.41 11.94 ++++ ++++++++*+++++ Angle PHI PHE 92 -74.00 -54.00 20 9.16 11.05 ++*+++++++++++++++++ Angle PSI GLY 94 -46.00 -8.00 20 12.46 17.97 +++++++++++++++++*++ Angle PSI PRO 97 132.20 154.90 20 20.77 23.09 +++*++++++++++++++++ Angle PSI PRO 98 -46.00 -28.00 20 16.61 21.23 ++*+++++++++++++++++ Angle PSI GLU 99 -47.00 -27.00 9 5.43 9.95 +++* + +++ + Angle PHI ILE 100 -73.00 -53.00 20 19.21 21.83 +++++++++++++++++++* Angle PHI ALA 102 -72.00 -52.00 7 4.13 5.49 ++ + + ++* Angle PSI VAL 104 -54.00 -34.00 14 6.30 10.84 +++ +++ ++++* +++ Angle PSI GLY 106 -40.00 -6.00 6 3.75 6.06 +++ * + + Angle PHI GLU 113 -75.00 -55.00 11 4.11 7.30 +++ + ++ +++*+ Angle PHI ALA 115 -76.00 -56.00 15 6.06 9.49 + ++++ + +++++++*+ Angle PSI ALA 117 -50.00 -30.00 6 4.47 5.53 + + * ++ + Angle PHI LEU 118 -79.00 -59.00 11 5.01 7.00 + + +* ++ ++ +++ Angle PHI ASP 120 -69.00 -49.00 17 6.44 10.18 +++ ++ ++++*+ ++++++ Angle PSI LEU 345 -52.00 -32.00 6 2.85 8.10 ++*+ ++ Angle PHI ARG 348 -91.00 -61.00 16 8.18 13.46 +++* ++++ ++ ++++++ Angle PSI ARG 348 -34.00 -4.00 20 14.23 21.79 ++++++++++++++++*+++ Angle PHI CYS 349 -106.00 -66.00 9 5.35 14.47 ++++ + + * ++ Angle PSI CYS 349 -51.00 -5.00 8 7.37 20.12 ++++ + * ++ Angle PHI PHE 350 -112.00 -54.00 10 5.41 9.05 +*++ ++ ++ ++ Angle PHI HIS 351 -128.00 -90.00 11 4.28 12.38 +++ + ++ *++++ Angle PSI HIS 351 99.00 143.00 10 5.41 13.52 ++++ ++ + ++* Angle PHI GLU 354 -70.00 -50.00 20 35.48 42.33 +++++++++*++++++++++ Angle PSI GLU 354 -38.00 -16.00 20 17.86 22.89 +*++++++++++++++++++ Angle PHI ALA 355 -80.00 -58.00 20 31.60 39.96 +++++++++*++++++++++ Angle PSI ALA 355 -50.00 -30.00 20 17.99 25.75 +++++++++++++++++*++ Angle PHI THR 356 -112.00 -82.00 16 12.92 26.40 +*++++ ++++++++ ++ Angle PSI THR 356 -15.00 15.00 7 6.55 21.56 +++ * + ++ Angle PSI PRO 358 -41.00 -31.00 16 8.41 15.72 *+++++ +++++++++ + Angle PHI GLN 359 -77.00 -57.00 6 2.73 9.76 ++ +*+ + Angle PSI GLN 359 -46.00 -26.00 20 20.73 29.33 ++++++++++++++*+++++ Angle PHI GLU 360 -75.00 -55.00 20 13.87 18.03 +++++++++++++++*++++ Angle PHI LEU 362 -71.00 -51.00 20 21.64 25.79 *+++++++++++++++++++ Angle PSI ALA 363 -48.00 -28.00 12 5.99 13.94 ++ ++ + +++* ++ + Angle PHI LEU 365 -71.00 -51.00 8 4.34 11.25 + + ++ ++ *+ Angle PSI LEU 365 -52.00 -32.00 9 3.98 12.58 +*++ + ++ ++ Angle PHI ARG 366 -76.00 -56.00 8 3.99 7.78 +* + + + + ++ Angle PHI GLU 367 -79.00 -59.00 17 6.66 10.61 +++ +++++ ++++ +++*+ Angle PSI LEU 368 -52.00 -32.00 6 3.32 9.04 +++ + + * Angle PSI GLN 371 -47.00 -17.00 6 4.26 6.12 ++ + + * + Angle PSI SER 379 155.00 175.00 17 6.06 7.37 ++++ +++ +*+++++++ + Angle PHI LYS 380 -69.00 -49.00 19 6.37 7.47 ++++++++*+++++++++ + Angle PSI LYS 380 -48.00 -28.00 20 13.13 14.88 ++++++++++++++++++*+ Angle PSI GLU 381 -50.00 -30.00 20 9.64 11.99 ++++*+++++++++++++++ Angle PHI GLN 382 -76.00 -56.00 6 4.05 6.71 ++ + +* + Angle PSI GLN 382 -48.00 -28.00 16 5.58 7.99 ++++*++++ ++++ ++ + Angle PHI MET 383 -75.00 -55.00 11 5.13 7.39 + ++*+++ + +++ Angle PHI LEU 384 -73.00 -53.00 12 5.56 9.18 ++ + *++ +++ + + + Angle PHI VAL 388 -78.00 -58.00 13 5.56 8.50 +++ + ++ ++*++ ++ Angle PHI GLU 390 -73.00 -53.00 6 3.55 9.29 + *+ ++ + Angle PHI GLN 391 -74.00 -54.00 18 8.85 14.86 +++ *++++++++++++++ Angle PHI PHE 392 -74.00 -54.00 20 8.28 11.15 +*++++++++++++++++++ Angle PSI GLY 394 -46.00 -8.00 18 10.29 17.89 +*+++ +++ ++++++++++ Angle PSI PRO 397 132.20 154.90 20 21.34 23.36 ++++++*+++++++++++++ Angle PSI PRO 398 -46.00 -28.00 20 18.39 21.42 +++++++++++++++++*++ Angle PSI GLU 399 -47.00 -27.00 15 5.81 8.11 ++ +++++++++ ++* + Angle PHI ILE 400 -73.00 -53.00 20 18.49 21.15 ++*+++++++++++++++++ Angle PSI VAL 404 -54.00 -34.00 13 5.84 9.87 ++++++ + + +* +++ Angle PSI GLY 406 -40.00 -6.00 7 4.48 6.41 *+ + + ++ + Angle PHI ALA 415 -76.00 -56.00 15 6.15 10.70 ++ +*+ ++++ ++ ++++ Angle PSI ALA 417 -50.00 -30.00 11 4.79 6.58 ++++ + + +*+ ++ Angle PHI LEU 418 -79.00 -59.00 8 4.26 7.81 ++ * + +++ + Angle PSI LEU 418 -48.00 -28.00 7 3.20 8.16 + + + ++* + Angle PHI ASP 420 -69.00 -49.00 11 4.81 10.14 ++++ + + + +++ * 381 violated distance constraints. 94 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.38 +/- 0.21 A (0.22..1.09 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.19 A (0.60..1.41 A; 20 structures)