FMO DATABASE

FMODB ID: 3J13L

Calculation Name: 4LF0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LF0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L543

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	OptAll
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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5271142.440354
FMO2-HF: Nuclear repulsion	5135566.036024
FMO2-HF: Total energy	-135576.40433
FMO2-MP2: Total energy	-135961.942908

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-29.805	-31.937	41.136	-11.707	-27.297	-0.071

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : 0.018

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	3	HIS	0	0.009	-0.011	3.894	-0.778	1.348	-0.021	-1.197	-0.908	0.003
4	A	4	GLY	0	0.023	0.018	7.191	-0.072	-0.072	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.835	-0.897	9.315	-0.718	-0.718	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.023	-0.027	10.601	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.007	0.008	11.150	0.212	0.212	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.049	0.000	8.150	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.038	-0.036	7.245	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.039	-0.004	9.140	0.172	0.172	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.751	-0.810	5.460	1.510	1.510	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.054	-0.035	3.274	0.569	0.882	0.019	-0.091	-0.241	0.000
13	A	13	VAL	0	0.022	0.017	5.807	-0.506	-0.506	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.053	0.014	6.249	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.064	-0.031	7.400	0.162	0.162	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.025	0.010	9.727	-0.222	-0.222	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.048	-0.023	11.505	0.108	0.108	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.018	0.000	14.240	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.009	0.012	17.856	0.082	0.082	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.031	-0.015	19.991	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.831	0.897	22.954	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.032	0.000	26.508	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.019	-0.003	27.989	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.869	0.917	31.215	-0.096	-0.096	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.059	-0.009	32.594	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	HIS	1	0.828	0.894	36.374	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.008	-0.024	39.157	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.856	0.907	35.862	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.003	-0.003	37.414	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.754	-0.862	36.620	0.085	0.085	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.011	0.013	32.523	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.033	-0.012	32.580	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.826	-0.894	33.439	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.019	-0.020	28.843	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.016	0.004	28.771	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.845	0.918	28.578	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.859	0.917	29.337	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.022	0.001	23.651	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.021	-0.016	24.568	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.902	-0.953	25.189	0.049	0.049	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.049	-0.018	20.834	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	-0.001	19.830	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.007	-0.007	20.519	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.004	0.002	22.106	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.045	-0.025	16.743	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.801	0.909	15.844	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.058	-0.025	18.312	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.017	0.000	18.933	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.039	-0.016	13.319	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.039	0.014	14.953	0.057	0.057	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.017	-0.002	11.312	0.050	0.050	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.036	-0.009	11.058	0.072	0.072	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.780	-0.850	10.179	0.334	0.334	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.036	-0.022	11.506	0.075	0.075	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.023	0.021	13.007	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.021	-0.013	13.443	0.052	0.052	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.053	0.015	16.295	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.008	0.005	19.550	0.045	0.045	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.665	-0.817	21.183	0.296	0.296	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.009	0.009	23.695	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.063	-0.033	23.556	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.028	-0.005	25.881	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.002	0.021	28.420	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.031	0.017	29.894	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	-0.020	29.358	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.055	-0.008	32.326	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.033	-0.063	32.797	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.843	-0.912	37.446	0.096	0.096	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.009	-0.016	38.614	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.877	-0.926	41.548	0.099	0.099	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.874	-0.923	39.730	0.096	0.096	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.012	0.020	36.293	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.021	-0.029	38.139	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.059	-0.023	40.670	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.087	-0.071	36.088	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.021	0.014	34.896	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.044	0.017	32.093	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.035	-0.013	34.229	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.003	0.024	28.462	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.037	0.000	31.176	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.027	0.001	32.060	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.783	-0.888	32.419	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.746	-0.879	30.160	0.143	0.143	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.012	-0.013	27.485	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.009	0.008	27.970	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.012	-0.001	28.687	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.017	0.004	24.423	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.030	0.034	24.508	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.836	-0.907	25.656	0.127	0.127	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.012	0.007	24.117	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	CYS	0	-0.060	-0.028	21.197	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.821	0.902	21.526	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.915	0.964	23.731	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.005	0.001	20.268	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.807	-0.889	19.103	0.165	0.165	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.035	-0.030	16.316	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.013	0.006	15.422	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.008	-0.005	16.781	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.017	-0.007	16.129	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.034	0.016	18.909	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.024	0.015	22.204	0.019	0.019	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.041	-0.019	24.748	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.018	-0.004	27.793	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.103	0.036	30.607	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.792	-0.847	30.616	0.252	0.252	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.868	0.917	32.787	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.069	0.046	35.677	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.777	-0.859	35.632	0.200	0.200	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.882	-0.949	39.352	0.138	0.138	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.057	-0.006	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.031	-0.023	41.672	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.056	-0.047	43.199	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.879	0.951	40.174	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.042	0.031	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.008	0.001	34.969	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.025	-0.019	30.851	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.041	-0.029	26.903	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.001	-0.029	26.647	0.022	0.022	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.021	-0.005	20.020	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.006	-0.015	22.877	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.014	0.004	16.849	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.021	-0.015	20.329	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.061	0.012	19.289	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.010	-0.011	18.557	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.773	0.873	20.534	-0.226	-0.226	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.020	-0.008	23.502	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.871	-0.921	24.449	0.255	0.255	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.014	-0.019	23.719	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.002	0.000	20.394	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.019	-0.031	18.788	0.041	0.041	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.857	0.924	22.807	-0.277	-0.277	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.052	-0.035	22.852	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.788	0.864	24.866	-0.257	-0.257	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.815	0.895	25.111	-0.292	-0.292	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.020	0.012	24.402	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.031	-0.019	24.683	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.005	-0.014	26.989	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.032	0.017	27.657	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.070	-0.019	29.429	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.019	-0.027	32.556	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.045	-0.015	32.595	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.782	-0.887	29.222	0.244	0.244	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.040	0.011	32.809	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.064	-0.038	30.869	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.024	-0.013	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.007	0.001	30.760	0.011	0.011	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.008	-0.012	28.874	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.884	-0.934	29.654	0.288	0.288	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.072	-0.045	26.338	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.041	-0.039	21.241	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	0.005	-0.003	21.663	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.023	0.001	16.736	0.078	0.078	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.031	-0.006	17.949	-0.070	-0.070	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.970	-0.970	16.166	0.758	0.758	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.047	0.013	14.408	-0.092	-0.092	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.008	0.006	11.764	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.776	0.859	9.394	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.079	0.051	12.626	0.041	0.041	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.067	-0.019	8.276	0.099	0.099	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.891	0.938	11.682	-1.229	-1.229	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.023	0.007	12.610	0.233	0.233	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.030	-0.006	14.663	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.040	-0.017	15.861	0.094	0.094	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.014	-0.001	16.669	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.004	-0.015	19.341	0.012	0.012	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.037	-0.023	20.790	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.765	-0.852	21.088	0.361	0.361	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.649	-0.796	21.446	0.449	0.449	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.016	-0.027	18.663	0.029	0.029	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.026	-0.009	18.835	0.055	0.055	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.008	-0.003	21.325	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.016	-0.029	18.322	0.054	0.054	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.831	-0.903	18.604	0.484	0.484	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.048	0.031	18.959	0.034	0.034	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.001	-0.009	13.089	0.117	0.117	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.864	0.915	14.771	-0.607	-0.607	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.801	-0.859	17.416	0.544	0.544	0.000	0.000	0.000	0.000
178	A	178	CYS	0	0.005	0.004	16.469	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.020	-0.014	13.474	0.042	0.042	0.000	0.000	0.000	0.000
180	A	180	MET	0	-0.093	-0.045	14.954	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.821	0.900	18.012	-0.550	-0.550	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.007	0.008	16.129	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.016	0.007	14.130	0.114	0.114	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.825	-0.874	9.208	1.601	1.601	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.017	0.002	8.318	0.802	0.802	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.010	0.007	10.649	-0.327	-0.327	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.004	-0.010	12.088	0.113	0.113	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.840	0.911	14.321	-0.641	-0.641	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.009	0.008	16.406	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.058	-0.060	18.378	0.040	0.040	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.042	0.029	21.152	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	192	TYR	0	-0.016	-0.043	21.958	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.003	0.022	23.894	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.019	-0.017	25.603	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.040	0.007	27.579	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.015	0.002	24.302	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.921	0.962	21.177	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.859	-0.952	19.975	0.189	0.189	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.023	0.006	19.252	0.045	0.045	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.034	0.020	18.904	0.101	0.101	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.029	0.000	14.741	0.089	0.089	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.035	-0.017	14.459	0.094	0.094	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.003	0.004	14.925	0.101	0.101	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.017	0.015	12.577	0.103	0.103	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.850	0.918	10.311	-0.209	-0.209	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.005	10.336	0.243	0.243	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.007	0.009	12.454	0.034	0.034	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.062	0.040	7.351	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.045	0.019	7.679	0.142	0.142	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.041	-0.018	9.135	-0.152	-0.152	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.030	-0.017	11.361	-0.308	-0.308	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.018	-0.002	7.420	-0.141	-0.141	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.015	-0.001	8.073	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.029	-0.038	2.300	0.049	1.452	3.904	-1.198	-4.109	-0.013
215	A	215	VAL	0	-0.008	0.003	6.807	-0.831	-0.831	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.004	0.006	8.224	0.041	0.041	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.008	-0.002	10.765	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.040	0.023	13.885	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.004	-0.011	16.900	0.028	0.028	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.023	0.028	19.734	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.040	-0.047	22.306	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.056	0.033	24.950	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.031	28.575	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	ASP	-1	-0.709	-0.801	31.580	0.121	0.121	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.004	-0.005	33.429	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.083	-0.028	34.915	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.038	0.013	30.336	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.004	-0.007	29.543	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.023	-0.028	24.852	0.015	0.015	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.006	-0.004	19.513	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.012	0.011	20.419	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	HIS	1	0.799	0.876	16.090	-0.125	-0.125	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.038	0.018	15.388	0.089	0.089	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.019	-0.018	10.752	-0.102	-0.102	0.000	0.000	0.000	0.000
235	A	235	ILE	0	0.003	0.011	5.953	0.141	0.141	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.007	0.004	5.870	-0.484	-0.484	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.071	0.019	2.819	1.037	-0.771	6.264	-2.784	-1.671	0.010
238	A	238	PHE	0	0.031	0.011	2.795	-1.231	-6.239	7.882	3.933	-6.807	-0.019
239	A	239	ASP	-1	-0.839	-0.924	2.959	-3.015	-0.873	0.625	-1.052	-1.716	-0.008
240	A	240	GLY	0	-0.008	-0.003	4.872	-0.879	-0.854	-0.001	-0.010	-0.015	0.000
241	A	241	ARG	1	0.826	0.903	2.250	0.888	1.527	0.951	-0.443	-1.147	-0.001
242	A	242	THR	0	-0.019	-0.018	5.619	0.963	0.963	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.063	-0.015	2.277	-1.125	-1.221	3.587	-0.846	-2.645	-0.004
244	A	244	GLY	0	0.039	0.012	6.041	-0.313	-0.313	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.813	-0.893	9.620	0.585	0.585	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.041	0.010	12.634	-0.102	-0.102	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.021	0.007	16.314	0.026	0.026	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.000	-0.012	19.617	0.034	0.034	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.859	-0.919	19.864	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.728	-0.867	22.626	0.069	0.069	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.052	-0.020	22.517	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.042	0.037	20.028	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.015	-0.017	15.237	0.044	0.044	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.015	0.005	11.601	-0.162	-0.162	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.016	-0.028	9.146	0.237	0.237	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.015	-0.006	5.140	-0.245	-0.245	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.737	-0.797	3.715	-1.790	-1.250	0.001	-0.256	-0.286	-0.001
258	A	258	VAL	0	-0.016	-0.012	2.049	-9.057	-8.485	7.148	-4.145	-3.575	-0.043
259	A	259	SER	0	-0.025	-0.051	2.078	-8.220	-12.215	10.713	-3.474	-3.243	0.003
260	A	260	ILE	0	0.059	0.027	3.813	-0.370	-0.147	0.042	0.085	-0.349	0.003
261	A	261	SER	0	-0.056	-0.056	6.999	-0.449	-0.449	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.008	0.000	3.434	-2.629	-1.837	0.022	-0.229	-0.585	-0.001
263	A	263	ILE	0	0.001	0.019	5.366	-0.764	-0.764	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.763	0.843	6.482	-1.893	-1.893	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.873	-0.924	7.649	-0.521	-0.521	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.007	0.000	5.274	-0.100	-0.100	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.812	0.872	7.520	-1.793	-1.793	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.876	0.949	10.310	-0.217	-0.217	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.036	-0.025	10.804	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.016	0.016	8.358	-0.092	-0.092	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.027	0.003	10.510	0.117	0.117	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.003	-0.008	12.578	0.067	0.067	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.049	0.029	9.554	0.119	0.119	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.007	0.018	10.126	0.225	0.225	0.000	0.000	0.000	0.000
275	A	275	HIS	1	0.845	0.906	10.022	-0.776	-0.776	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.024	0.031	12.105	-0.080	-0.080	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.043	0.023	14.206	-0.067	-0.067	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.897	0.932	14.914	-0.247	-0.247	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.020	0.006	17.542	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.032	0.015	19.566	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.829	0.917	19.271	-0.311	-0.311	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.920	0.959	22.308	-0.235	-0.235	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.048	0.020	22.802	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	284	TYR	0	0.032	0.018	18.681	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.003	-0.008	22.470	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.003	0.011	25.143	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.038	0.030	27.787	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.029	-0.005	25.318	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	289	ASN	0	-0.053	-0.037	28.074	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.024	-0.005	31.038	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.038	-0.009	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.932	-0.973	32.155	0.093	0.093	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.026	-0.013	31.010	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.881	-0.966	26.615	0.120	0.120	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.887	0.950	25.059	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.024	0.008	24.468	0.020	0.020	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.019	-0.008	25.848	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ALA	0	0.002	-0.009	24.814	0.014	0.014	0.000	0.000	0.000	0.000
299	A	299	GLU	-1	-0.876	-0.912	25.877	0.194	0.194	0.000	0.000	0.000	0.000
300	A	300	CYS	0	0.037	0.023	26.461	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.038	-0.010	25.931	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	302	PHE	0	0.009	-0.009	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.770	-0.891	29.017	0.182	0.182	0.000	0.000	0.000	0.000
304	A	304	PHE	0	-0.006	0.032	27.895	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.004	-0.040	24.400	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.779	0.871	29.825	-0.183	-0.183	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.008	-0.020	32.625	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	308	TRP	0	-0.037	-0.021	26.710	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.027	-0.015	30.191	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.055	-0.012	33.042	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.855	-0.938	36.620	0.142	0.142	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.042	0.011	35.350	0.001	0.001	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.822	-0.861	36.506	0.152	0.152	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.894	0.958	39.597	-0.132	-0.132	0.000	0.000	0.000	0.000
315	A	315	ALA	0	-0.050	-0.029	34.036	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.780	0.861	35.731	-0.151	-0.151	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.767	-0.876	37.167	0.121	0.121	0.000	0.000	0.000	0.000
318	A	318	ASN	0	-0.008	-0.028	36.998	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.003	-0.002	33.216	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.812	-0.865	36.470	0.137	0.137	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.783	0.877	39.420	-0.125	-0.125	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.084	-0.027	35.049	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	323	THR	0	-0.094	-0.056	34.814	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.865	0.929	37.047	-0.149	-0.149	0.000	0.000	0.000	0.000
325	A	325	SER	0	0.023	-0.009	40.177	0.006	0.006	0.000	0.000	0.000	0.000
326	A	326	THR	0	-0.070	-0.006	42.330	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	VAL	0	0.034	0.007	37.936	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.012	0.026	38.609	0.006	0.006	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.023	-0.060	40.430	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	ALA	0	0.037	0.014	42.982	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.915	-0.929	42.758	0.097	0.097	0.000	0.000	0.000	0.000
332	A	332	CYS	0	-0.069	-0.043	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.021	0.023	41.636	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	ILE	0	0.033	0.001	38.450	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.000	-0.007	42.728	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLY	0	0.016	0.005	43.178	0.004	0.004	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.028	-0.002	39.064	0.005	0.005	0.000	0.000	0.000	0.000
338	A	338	PRO	0	-0.009	-0.002	42.521	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.021	-0.020	43.450	0.003	0.003	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.893	-0.949	44.705	0.098	0.098	0.000	0.000	0.000	0.000

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