FMO DATABASE

FMODB ID: 982L2

Calculation Name: 1SFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RV77

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3187733.250772
FMO2-HF: Nuclear repulsion	3091476.85757
FMO2-HF: Total energy	-96256.393202
FMO2-MP2: Total energy	-96536.270494

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)

Summations of interaction energy for fragment #1(A:1001:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.86	-6.39	17.418	-5.94	-10.946	-0.031

Interaction energy analysis for fragmet #1(A:1001:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1003	HIS	0	0.008	0.008	2.598	-4.777	-1.860	0.863	-1.575	-2.204	-0.004
4	A	1004	LEU	0	-0.054	-0.038	1.924	1.009	-1.096	7.789	-1.754	-3.929	-0.003
5	A	1005	GLY	0	0.027	0.015	3.831	-0.381	-0.209	-0.002	0.030	-0.200	0.000
6	A	1006	GLN	0	-0.035	-0.003	2.235	-2.380	-3.964	8.769	-2.610	-4.575	-0.024
7	A	1007	THR	0	-0.015	-0.011	4.233	0.895	0.965	-0.001	-0.031	-0.038	0.000
8	A	1008	ARG	1	0.804	0.895	7.153	-0.055	-0.055	0.000	0.000	0.000	0.000
9	A	1009	SER	0	0.033	0.002	10.139	0.157	0.157	0.000	0.000	0.000	0.000
10	A	1010	ALA	0	-0.023	-0.009	12.132	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	1011	LEU	0	-0.021	0.001	14.862	0.089	0.089	0.000	0.000	0.000	0.000
12	A	1012	HIS	0	0.027	0.010	17.277	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	1013	GLY	0	0.011	0.001	21.137	0.030	0.030	0.000	0.000	0.000	0.000
14	A	1014	SER	0	0.042	0.005	24.851	0.025	0.025	0.000	0.000	0.000	0.000
15	A	1015	HIS	0	0.022	0.006	20.102	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	1016	ALA	0	-0.010	0.000	18.978	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	1017	VAL	0	0.006	0.027	15.073	0.051	0.051	0.000	0.000	0.000	0.000
18	A	1018	ILE	0	-0.001	-0.005	15.281	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	1019	THR	0	-0.019	-0.044	10.639	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	1020	PRO	0	0.079	0.016	12.375	0.030	0.030	0.000	0.000	0.000	0.000
21	A	1021	GLU	-1	-0.930	-0.928	7.223	0.208	0.208	0.000	0.000	0.000	0.000
22	A	1022	THR	0	-0.038	-0.009	10.351	0.008	0.008	0.000	0.000	0.000	0.000
23	A	1023	PHE	0	-0.018	0.000	12.375	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	1024	VAL	0	0.020	0.005	15.330	0.061	0.061	0.000	0.000	0.000	0.000
25	A	1025	ARG	1	0.784	0.875	15.685	-0.421	-0.421	0.000	0.000	0.000	0.000
26	A	1026	THR	0	-0.048	-0.022	20.937	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	1027	ALA	0	0.031	-0.001	24.351	0.015	0.015	0.000	0.000	0.000	0.000
28	A	1028	LEU	0	0.019	0.013	27.845	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	1029	ALA	0	-0.008	0.001	30.979	0.007	0.007	0.000	0.000	0.000	0.000
30	A	1030	GLU	-1	-0.897	-0.945	34.083	0.052	0.052	0.000	0.000	0.000	0.000
31	A	1031	TRP	0	0.013	-0.018	30.911	0.007	0.007	0.000	0.000	0.000	0.000
32	A	1032	PRO	0	0.005	0.008	31.418	0.013	0.013	0.000	0.000	0.000	0.000
33	A	1033	GLY	0	0.000	-0.008	31.245	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1034	SER	0	-0.022	-0.014	28.331	0.018	0.018	0.000	0.000	0.000	0.000
35	A	1035	ALA	0	-0.029	0.007	23.198	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	1036	ILE	0	0.013	0.002	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1037	VAL	0	-0.003	0.014	18.852	0.008	0.008	0.000	0.000	0.000	0.000
38	A	1038	LEU	0	0.012	-0.020	21.898	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	1039	HIS	0	-0.005	0.009	18.905	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	1040	ILE	0	-0.004	0.015	21.734	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	1041	ALA	0	0.052	0.017	24.504	0.019	0.019	0.000	0.000	0.000	0.000
42	A	1042	PRO	0	0.018	-0.015	27.014	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	1043	VAL	0	-0.039	-0.025	25.917	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	1044	VAL	0	0.016	0.035	22.449	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	1045	GLY	0	0.002	-0.003	23.774	0.003	0.003	0.000	0.000	0.000	0.000
46	A	1046	LEU	0	-0.039	-0.029	25.148	0.010	0.010	0.000	0.000	0.000	0.000
47	A	1047	GLY	0	-0.034	0.004	28.060	0.012	0.012	0.000	0.000	0.000	0.000
48	A	1048	ALA	0	-0.035	-0.001	28.129	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1049	ARG	1	0.844	0.923	30.191	0.088	0.088	0.000	0.000	0.000	0.000
50	A	1050	PHE	0	-0.049	-0.014	27.961	0.008	0.008	0.000	0.000	0.000	0.000
51	A	1051	VAL	0	-0.002	0.012	28.510	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	1052	GLN	0	0.047	0.017	23.588	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	1053	PHE	0	-0.049	-0.021	24.120	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	1054	THR	0	-0.015	0.002	21.783	0.011	0.011	0.000	0.000	0.000	0.000
55	A	1055	ALA	0	0.016	0.003	24.259	0.009	0.009	0.000	0.000	0.000	0.000
56	A	1056	GLU	-1	-0.845	-0.910	20.241	0.335	0.335	0.000	0.000	0.000	0.000
57	A	1057	MET	0	-0.021	-0.012	25.070	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1058	PRO	0	0.032	0.032	27.454	0.008	0.008	0.000	0.000	0.000	0.000
59	A	1059	ALA	0	0.015	-0.013	29.135	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	1060	GLY	0	-0.063	-0.035	32.252	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1061	ALA	0	-0.048	-0.009	32.048	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	1062	GLN	0	0.016	-0.014	33.999	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1063	ALA	0	-0.004	0.012	33.544	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1064	THR	0	0.009	0.007	35.610	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1065	GLU	-1	-0.923	-0.947	37.256	0.045	0.045	0.000	0.000	0.000	0.000
66	A	1066	SER	0	-0.003	0.000	36.079	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	1067	VAL	0	-0.038	-0.025	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1068	TYR	0	-0.058	-0.041	35.707	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	1069	GLN	0	0.016	0.047	37.843	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1070	ARG	1	0.821	0.889	34.012	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	1071	PHE	0	0.018	0.011	31.601	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1072	ALA	0	-0.003	-0.001	31.663	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1073	PHE	0	0.035	0.014	28.315	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1074	VAL	0	0.018	0.017	29.029	0.011	0.011	0.000	0.000	0.000	0.000
75	A	1075	LEU	0	-0.047	-0.023	23.263	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	1076	SER	0	0.032	0.003	25.318	0.013	0.013	0.000	0.000	0.000	0.000
77	A	1077	GLY	0	0.015	0.009	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1078	GLU	-1	-0.951	-0.995	29.905	0.109	0.109	0.000	0.000	0.000	0.000
79	A	1079	VAL	0	0.005	-0.003	31.844	0.006	0.006	0.000	0.000	0.000	0.000
80	A	1080	ASP	-1	-0.839	-0.917	34.785	0.084	0.084	0.000	0.000	0.000	0.000
81	A	1081	VAL	0	-0.018	-0.015	37.133	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1082	ALA	0	-0.024	-0.030	39.512	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1083	VAL	0	0.067	0.030	42.870	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	1084	GLY	0	0.020	0.007	44.810	0.001	0.001	0.000	0.000	0.000	0.000
85	A	1085	GLY	0	-0.051	-0.003	48.575	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	1086	GLU	-1	-0.847	-0.929	46.007	0.043	0.043	0.000	0.000	0.000	0.000
87	A	1087	THR	0	-0.028	-0.020	43.653	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1088	ARG	1	0.830	0.919	41.487	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	1089	THR	0	-0.040	0.003	38.038	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1090	LEU	0	-0.046	-0.022	35.342	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	1091	ARG	1	0.953	0.961	33.501	-0.082	-0.082	0.000	0.000	0.000	0.000
92	A	1092	GLU	-1	-0.864	-0.930	27.636	0.128	0.128	0.000	0.000	0.000	0.000
93	A	1093	TYR	0	-0.095	-0.095	26.654	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	1094	ASP	-1	-0.765	-0.832	31.601	0.061	0.061	0.000	0.000	0.000	0.000
95	A	1095	TYR	0	-0.089	-0.073	33.289	0.005	0.005	0.000	0.000	0.000	0.000
96	A	1096	VAL	0	-0.016	-0.016	35.069	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	1097	TYR	0	-0.069	-0.051	36.393	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1098	LEU	0	0.016	-0.014	37.474	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1099	PRO	0	0.046	0.031	39.981	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1100	ALA	0	0.004	-0.008	41.087	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1101	GLY	0	-0.033	-0.006	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	1102	GLU	-1	-0.941	-0.967	42.973	0.030	0.030	0.000	0.000	0.000	0.000
103	A	1103	LYS	1	0.926	0.950	42.764	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	1104	HIS	0	-0.014	-0.017	38.296	0.004	0.004	0.000	0.000	0.000	0.000
105	A	1105	MET	0	-0.006	-0.001	39.449	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1106	LEU	0	-0.031	-0.001	33.808	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	1107	THR	0	0.023	0.007	36.225	0.004	0.004	0.000	0.000	0.000	0.000
108	A	1108	ALA	0	0.004	0.026	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1109	LYS	1	0.901	0.956	33.826	-0.100	-0.100	0.000	0.000	0.000	0.000
110	A	1110	THR	0	-0.025	-0.022	30.510	0.005	0.005	0.000	0.000	0.000	0.000
111	A	1111	ASP	-1	-0.875	-0.921	26.780	0.238	0.238	0.000	0.000	0.000	0.000
112	A	1112	ALA	0	-0.029	-0.024	27.717	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1113	ARG	1	0.914	0.972	20.429	-0.234	-0.234	0.000	0.000	0.000	0.000
114	A	1114	VAL	0	0.009	0.009	25.884	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	1115	SER	0	0.022	0.010	25.872	0.003	0.003	0.000	0.000	0.000	0.000
116	A	1116	VAL	0	-0.029	-0.015	26.965	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	1117	PHE	0	-0.003	0.009	27.332	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	1118	GLU	-1	-0.806	-0.891	30.755	0.041	0.041	0.000	0.000	0.000	0.000
119	A	1119	LYS	1	0.846	0.909	33.033	0.020	0.020	0.000	0.000	0.000	0.000
120	A	1120	PRO	0	0.008	0.021	35.662	0.006	0.006	0.000	0.000	0.000	0.000
121	A	1121	TYR	0	-0.007	-0.038	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	1122	GLN	0	-0.028	-0.002	40.150	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1123	THR	0	0.041	0.008	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1124	VAL	0	0.015	0.006	47.278	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1125	GLU	-1	-0.962	-0.987	49.802	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	1126	GLY	0	0.016	0.020	53.450	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1127	VAL	0	-0.054	-0.021	49.368	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1128	GLN	0	-0.036	-0.011	51.073	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	0.001	-0.003	46.320	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1130	PRO	0	-0.001	0.013	43.984	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1131	GLY	0	0.042	0.012	45.734	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1132	VAL	0	0.001	-0.012	42.248	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1133	TYR	0	-0.040	-0.006	40.168	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	1134	TRP	0	0.017	-0.008	40.021	0.004	0.004	0.000	0.000	0.000	0.000
135	A	1135	GLY	0	0.021	0.008	38.871	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	1136	ASN	0	0.051	0.016	35.334	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1137	GLU	-1	-0.810	-0.898	31.390	0.026	0.026	0.000	0.000	0.000	0.000
138	A	1138	ARG	1	0.847	0.901	29.374	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	1139	GLU	-1	-0.974	-0.970	35.469	0.038	0.038	0.000	0.000	0.000	0.000
140	A	1140	ASN	0	-0.034	-0.005	37.093	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	1141	PRO	0	-0.033	0.003	37.729	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1142	GLY	0	0.014	-0.020	37.207	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	1143	TYR	0	-0.025	-0.005	38.032	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1144	PRO	0	0.006	-0.011	37.598	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	1145	PHE	0	0.011	0.004	34.781	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	1146	GLU	-1	-0.889	-0.954	36.920	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	1147	GLY	0	-0.056	-0.029	39.145	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1148	ASP	-1	-0.868	-0.932	34.671	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	1149	ASP	-1	-0.907	-0.949	36.884	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	1150	HIS	0	-0.109	-0.066	32.478	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1151	LEU	0	0.013	-0.001	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	1152	ILE	0	-0.038	0.004	32.779	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1153	ALA	0	0.042	0.021	32.912	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1154	ARG	1	0.868	0.942	33.041	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	1155	LYS	1	0.879	0.942	34.909	0.026	0.026	0.000	0.000	0.000	0.000
156	A	1156	LEU	0	-0.019	-0.011	32.386	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1157	LEU	0	-0.001	0.007	36.846	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1158	PRO	0	0.021	0.011	39.407	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1159	ASP	-1	-0.872	-0.924	42.222	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	1160	GLU	-1	-0.930	-0.976	43.096	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	1161	PRO	0	0.011	0.000	44.728	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1162	ALA	0	0.068	0.038	46.248	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1163	PHE	0	0.032	0.014	40.532	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1164	ASP	-1	-0.811	-0.881	39.612	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	1165	PHE	0	-0.021	-0.019	34.788	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	1166	MET	0	-0.015	0.027	35.682	0.006	0.006	0.000	0.000	0.000	0.000
167	A	1167	VAL	0	0.022	-0.004	31.272	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	1168	SER	0	-0.021	-0.014	32.102	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1169	THR	0	-0.034	-0.027	29.835	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1170	MET	0	0.005	0.023	28.537	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1171	SER	0	-0.044	-0.034	28.110	0.010	0.010	0.000	0.000	0.000	0.000
172	A	1172	PHE	0	0.024	0.009	26.722	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	1173	ALA	0	0.038	0.028	27.461	0.008	0.008	0.000	0.000	0.000	0.000
174	A	1174	PRO	0	-0.047	-0.035	25.921	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	1175	GLY	0	-0.034	-0.020	26.075	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1176	ALA	0	0.000	0.018	27.686	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	1177	SER	0	-0.029	-0.039	27.532	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	1178	LEU	0	-0.029	0.011	28.282	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1179	PRO	0	0.007	0.002	30.693	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	1180	TYR	0	-0.049	-0.027	32.851	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	1181	ALA	0	-0.045	-0.018	29.890	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1182	GLU	-1	-0.897	-0.945	30.580	-0.089	-0.089	0.000	0.000	0.000	0.000
183	A	1183	VAL	0	-0.002	-0.016	31.039	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	1184	HIS	0	-0.030	-0.011	32.045	0.007	0.007	0.000	0.000	0.000	0.000
185	A	1185	TYR	0	0.001	-0.015	33.777	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	1186	MET	0	-0.012	0.010	34.467	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1187	GLU	-1	-0.830	-0.923	29.920	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	1188	HIS	0	0.020	-0.017	27.490	0.019	0.019	0.000	0.000	0.000	0.000
189	A	1189	GLY	0	0.053	0.025	25.829	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	1190	LEU	0	-0.048	-0.005	21.753	0.013	0.013	0.000	0.000	0.000	0.000
191	A	1191	LEU	0	0.032	0.008	20.522	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	1192	MET	0	-0.026	0.003	18.793	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	1193	LEU	0	-0.036	-0.020	20.730	0.033	0.033	0.000	0.000	0.000	0.000
194	A	1194	GLU	-1	-0.851	-0.916	22.062	0.096	0.096	0.000	0.000	0.000	0.000
195	A	1195	GLY	0	0.003	0.004	21.049	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	1196	GLU	-1	-0.929	-0.975	16.285	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	1197	GLY	0	0.041	0.024	18.062	0.004	0.004	0.000	0.000	0.000	0.000
198	A	1198	LEU	0	-0.072	-0.021	17.216	-0.041	-0.041	0.000	0.000	0.000	0.000
199	A	1199	TYR	0	0.040	0.011	19.138	0.036	0.036	0.000	0.000	0.000	0.000
200	A	1200	LYS	1	0.881	0.950	20.238	0.218	0.218	0.000	0.000	0.000	0.000
201	A	1201	LEU	0	0.003	0.000	20.039	0.036	0.036	0.000	0.000	0.000	0.000
202	A	1202	GLU	-1	-0.883	-0.938	22.532	-0.318	-0.318	0.000	0.000	0.000	0.000
203	A	1203	GLU	-1	-0.905	-0.968	23.084	-0.274	-0.274	0.000	0.000	0.000	0.000
204	A	1204	ASN	0	-0.093	-0.025	18.264	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	1205	TYR	0	0.000	-0.007	18.993	0.051	0.051	0.000	0.000	0.000	0.000
206	A	1206	TYR	0	-0.004	-0.021	14.685	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	1207	PRO	0	-0.030	-0.006	12.580	0.065	0.065	0.000	0.000	0.000	0.000
208	A	1208	VAL	0	-0.012	-0.012	14.009	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	1209	THR	0	0.034	0.000	13.963	0.013	0.013	0.000	0.000	0.000	0.000
210	A	1210	ALA	0	-0.025	-0.001	16.310	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1211	GLY	0	-0.040	-0.029	16.494	0.057	0.057	0.000	0.000	0.000	0.000
212	A	1212	ASP	-1	-0.780	-0.889	14.315	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	1213	ILE	0	-0.021	-0.006	16.877	0.008	0.008	0.000	0.000	0.000	0.000
214	A	1214	ILE	0	-0.017	-0.005	18.609	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	1215	TRP	0	-0.051	-0.010	21.082	0.018	0.018	0.000	0.000	0.000	0.000
216	A	1216	MET	0	-0.059	-0.013	23.302	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	1217	GLY	0	0.072	0.030	25.867	0.019	0.019	0.000	0.000	0.000	0.000
218	A	1218	ALA	0	-0.014	-0.014	28.194	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1219	HIS	0	-0.054	-0.036	31.327	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	1220	CYS	0	-0.018	0.010	25.938	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	1221	PRO	0	-0.006	0.000	27.772	0.007	0.007	0.000	0.000	0.000	0.000
222	A	1222	GLN	0	0.019	0.009	26.077	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	1223	TRP	0	-0.005	-0.011	23.847	0.003	0.003	0.000	0.000	0.000	0.000
224	A	1224	TYR	0	0.020	-0.003	20.674	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	1225	GLY	0	0.069	0.036	23.482	0.013	0.013	0.000	0.000	0.000	0.000
226	A	1226	ALA	0	-0.018	0.007	22.680	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	1227	LEU	0	-0.026	-0.018	19.285	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	1228	GLY	0	0.057	0.036	21.197	0.021	0.021	0.000	0.000	0.000	0.000
229	A	1229	ARG	1	0.907	0.927	21.799	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	1230	ASN	0	-0.013	-0.003	21.687	0.005	0.005	0.000	0.000	0.000	0.000
231	A	1231	TRP	0	0.066	0.040	24.663	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	1232	SER	0	-0.029	-0.011	23.066	0.008	0.008	0.000	0.000	0.000	0.000
233	A	1233	LYS	1	0.825	0.897	24.139	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	1234	TYR	0	0.033	0.028	23.726	0.014	0.014	0.000	0.000	0.000	0.000
235	A	1235	LEU	0	-0.002	0.005	25.377	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	1236	LEU	0	-0.035	-0.028	26.427	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	1237	TYR	0	0.039	0.031	28.892	0.011	0.011	0.000	0.000	0.000	0.000
238	A	1238	LYS	1	0.975	0.976	30.515	0.050	0.050	0.000	0.000	0.000	0.000
239	A	1239	ASP	-1	-0.852	-0.920	33.229	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	1240	MET	0	-0.021	-0.039	36.182	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	1241	ASN	0	-0.038	-0.023	39.498	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1242	ARG	1	0.822	0.927	42.011	0.026	0.026	0.000	0.000	0.000	0.000
243	A	1243	HIS	0	0.000	-0.006	42.810	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	1244	PRO	0	0.003	-0.003	40.662	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1245	LEU	0	-0.030	0.008	41.991	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)