FMO DATABASE

FMODB ID: 3773L

Calculation Name: 3GWE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GWE

Chain ID: A

ChEMBL ID:

UniProt ID: Q3JY40

Base Structure: X-ray

Registration Date: 2023-09-27

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5177068.035979
FMO2-HF: Nuclear repulsion	5046936.002323
FMO2-HF: Total energy	-130132.033656
FMO2-MP2: Total energy	-130507.343609

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
-1.627	0.05	-0.016	-0.933	-0.727	0.001

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.021

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	6	HIS	0	0.013	0.016	3.857	-1.730	-0.053	-0.016	-0.933	-0.727	0.001
4	A	7	PRO	0	0.007	0.016	6.331	-0.061	-0.061	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.017	0.011	9.625	0.091	0.091	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.829	0.919	9.166	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.003	0.002	14.741	0.012	0.012	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.016	-0.013	17.814	0.017	0.017	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.001	0.006	19.784	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.043	0.041	22.255	0.013	0.013	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.757	-0.866	23.249	0.037	0.037	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.086	-0.046	27.048	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.053	0.047	30.331	0.004	0.004	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.010	-0.006	33.888	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	HIS	0	0.011	0.011	37.051	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	LEU	0	-0.015	-0.015	40.536	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	20	PRO	0	0.024	0.041	44.023	0.000	0.000	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.940	-0.963	47.346	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.016	-0.001	50.217	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	VAL	0	0.022	-0.004	51.455	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.016	0.005	52.601	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	THR	0	0.015	-0.031	53.586	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ASN	0	0.016	0.008	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.840	-0.896	56.879	0.008	0.008	0.000	0.000	0.000	0.000
25	A	28	VAL	0	0.009	0.012	58.329	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.015	-0.009	54.845	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.012	-0.006	59.489	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.070	-0.037	62.329	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.044	0.000	60.620	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.061	-0.056	58.436	0.000	0.000	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.093	0.041	63.924	0.000	0.000	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.907	-0.938	65.097	0.004	0.004	0.000	0.000	0.000	0.000
33	A	36	TRP	0	-0.079	-0.054	58.197	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.091	0.036	61.491	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.080	0.034	58.734	0.000	0.000	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.796	-0.918	56.733	0.012	0.012	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.815	0.913	57.698	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.010	-0.001	54.692	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.029	0.021	51.752	0.000	0.000	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.007	-0.002	53.046	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.862	0.956	53.298	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.002	-0.030	50.602	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.024	-0.025	48.879	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.065	-0.012	47.299	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.850	0.931	49.851	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.830	-0.918	50.219	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.784	0.892	48.688	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.894	0.946	46.920	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.012	-0.007	49.049	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.012	-0.007	48.177	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.036	0.018	50.026	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	PRO	0	-0.019	-0.033	52.331	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.928	0.946	53.208	0.006	0.006	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.838	-0.882	47.551	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	THR	0	-0.008	-0.046	45.768	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.033	0.007	42.675	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.053	0.025	41.283	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.772	-0.868	41.632	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.059	-0.021	42.491	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.037	-0.003	37.701	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.038	-0.023	37.713	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.756	-0.843	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.022	-0.002	36.490	0.002	0.002	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.028	0.005	34.278	0.002	0.002	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.803	0.858	34.565	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.770	0.881	35.956	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.030	-0.024	29.188	0.003	0.003	0.000	0.000	0.000	0.000
68	A	71	PHE	0	-0.015	-0.012	30.064	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.036	-0.011	32.763	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	GLN	0	-0.085	-0.070	31.331	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	-0.009	0.006	30.295	0.005	0.005	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.050	-0.021	25.792	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.014	-0.011	24.533	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.047	0.032	27.005	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	ALA	0	0.013	-0.001	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.881	-0.969	28.450	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.055	-0.027	24.792	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	VAL	0	-0.031	-0.009	25.261	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.739	-0.868	23.157	-0.079	-0.079	0.000	0.000	0.000	0.000
80	A	83	PHE	0	0.013	-0.002	26.444	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	VAL	0	-0.011	0.008	28.284	0.005	0.005	0.000	0.000	0.000	0.000
82	A	85	ILE	0	-0.004	-0.002	28.512	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.006	0.004	32.366	0.003	0.003	0.000	0.000	0.000	0.000
84	A	87	CYS	0	-0.034	0.000	34.660	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.009	-0.024	36.491	0.002	0.002	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.024	0.007	40.332	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	ALA	0	-0.054	-0.015	43.658	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	PRO	0	0.020	0.018	42.747	0.001	0.001	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.805	-0.894	44.395	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.041	-0.027	46.104	0.001	0.001	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.024	-0.012	46.246	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.010	0.005	45.178	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.005	-0.006	43.450	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.002	-0.016	38.364	0.002	0.002	0.000	0.000	0.000	0.000
95	A	98	SER	0	0.028	-0.009	40.666	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.007	-0.006	35.536	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.027	-0.004	36.963	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.019	0.008	38.363	0.000	0.000	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.016	-0.006	37.562	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.002	-0.015	34.431	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	HIS	0	-0.012	0.002	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	ARG	1	0.796	0.882	39.381	0.011	0.011	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.048	-0.016	34.976	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.024	0.001	36.251	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	ILE	0	-0.035	0.001	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	PRO	0	0.028	0.019	29.812	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.004	-0.011	32.197	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	HIS	0	-0.018	0.000	27.071	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.039	-0.005	28.843	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.003	0.015	28.955	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.002	-0.015	30.688	0.003	0.003	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.041	-0.016	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.702	-0.836	35.165	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.021	-0.026	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ASN	0	0.013	0.016	37.068	0.003	0.003	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.007	0.001	35.304	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.097	0.035	39.181	0.001	0.001	0.000	0.000	0.000	0.000
118	A	121	CYS	0	-0.061	-0.031	38.381	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.029	-0.012	35.974	0.002	0.002	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.031	-0.007	34.328	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	TYR	0	0.055	0.012	29.626	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.018	0.015	29.164	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	TYR	0	0.001	-0.012	29.066	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.031	0.029	29.539	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.023	0.001	25.597	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.094	-0.049	24.968	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.009	0.001	24.999	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.017	0.005	24.896	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.767	0.854	18.263	0.035	0.035	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.005	0.005	20.577	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.014	0.003	21.556	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.006	0.006	17.629	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.818	-0.899	16.182	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	137	THR	0	-0.086	-0.060	16.253	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.023	-0.004	17.452	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.051	-0.017	18.129	0.004	0.004	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.032	-0.009	21.091	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.874	0.917	18.304	0.083	0.083	0.000	0.000	0.000	0.000
139	A	142	CYS	0	-0.053	-0.024	20.500	0.014	0.014	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.022	0.021	23.441	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.014	0.011	25.751	0.007	0.007	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.029	-0.008	28.410	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.014	-0.011	30.034	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.010	-0.005	33.752	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.013	0.011	36.280	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.772	-0.847	40.052	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.004	-0.016	43.334	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	TYR	0	0.035	-0.003	44.934	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.051	-0.058	48.573	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.811	0.916	49.641	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.042	-0.024	46.926	0.000	0.000	0.000	0.000	0.000	0.000
152	A	155	LEU	0	-0.017	-0.003	50.934	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	HIS	0	0.030	0.014	54.774	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	PRO	0	0.013	-0.010	58.543	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.040	0.031	60.351	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.735	-0.829	56.676	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.856	0.914	57.155	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.100	-0.051	55.276	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.026	0.012	52.273	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.922	0.965	52.157	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	164	THR	0	-0.021	-0.016	54.033	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	LEU	0	-0.063	-0.016	49.042	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	PHE	0	-0.021	-0.023	45.715	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.019	0.013	46.890	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	ASP	-1	-0.802	-0.848	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.021	-0.035	42.610	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ALA	0	-0.024	-0.012	39.016	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.054	-0.046	34.271	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.037	0.035	32.573	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.012	-0.011	26.986	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.033	0.035	25.315	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	175	VAL	0	-0.028	-0.015	22.090	0.008	0.008	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.006	-0.011	19.015	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.045	0.014	15.739	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.820	-0.866	14.965	0.107	0.107	0.000	0.000	0.000	0.000
176	A	179	HIS	0	-0.030	-0.035	9.682	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.002	-0.004	8.962	0.112	0.112	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.865	-0.943	7.823	0.217	0.217	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.036	-0.015	10.187	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.812	-0.907	14.020	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	184	ARG	1	0.728	0.836	16.012	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	185	ILE	0	0.021	0.013	18.356	0.001	0.001	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.011	0.021	20.389	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	187	PRO	0	0.057	0.039	21.222	0.011	0.011	0.000	0.000	0.000	0.000
185	A	188	PHE	0	0.011	-0.027	22.738	0.005	0.005	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.050	-0.007	26.234	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	PHE	0	0.050	0.017	27.486	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.022	0.018	32.635	0.001	0.001	0.000	0.000	0.000	0.000
189	A	192	THR	0	-0.010	-0.019	36.438	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.829	-0.886	39.429	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.062	0.041	43.127	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.831	0.882	45.643	0.008	0.008	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.026	0.004	46.830	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.001	0.015	47.579	0.001	0.001	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.017	-0.023	48.582	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	ASN	0	-0.018	-0.011	49.620	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.046	-0.030	45.693	0.001	0.001	0.000	0.000	0.000	0.000
198	A	201	ILE	0	-0.005	0.011	48.137	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.026	0.029	50.243	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.818	0.915	52.062	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.009	0.000	54.453	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.014	-0.020	54.543	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	LEU	0	-0.027	-0.005	48.950	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	PHE	0	0.013	-0.016	49.765	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.883	0.972	51.658	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.829	-0.926	53.977	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	210	PRO	0	0.003	-0.004	56.834	0.000	0.000	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.886	0.942	56.885	0.007	0.007	0.000	0.000	0.000	0.000
209	A	212	SER	0	0.009	0.000	60.350	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.001	-0.013	63.961	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.900	-0.940	65.126	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.001	-0.024	60.214	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.019	0.008	61.573	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ARG	1	0.807	0.904	63.501	0.005	0.005	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.878	-0.926	64.232	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	219	HIS	0	-0.065	-0.038	60.276	0.000	0.000	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.880	-0.946	63.706	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	ASP	-1	-0.752	-0.860	59.576	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ALA	0	0.006	-0.011	62.226	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	SER	0	-0.128	-0.069	60.535	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	GLY	0	0.044	0.047	62.653	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.089	-0.046	59.548	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.043	0.026	61.736	0.000	0.000	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.758	0.842	57.146	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.040	0.017	59.755	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	ASP	-1	-0.787	-0.887	58.152	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.830	-0.884	56.645	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	231	HIS	0	-0.028	0.002	55.327	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.023	-0.009	49.237	0.000	0.000	0.000	0.000	0.000	0.000
230	A	233	TYR	0	0.012	0.012	53.176	0.001	0.001	0.000	0.000	0.000	0.000
231	A	234	MET	0	0.004	-0.017	48.320	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.028	0.030	52.332	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.008	-0.012	50.854	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	-0.010	-0.002	50.745	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.859	-0.927	50.688	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	239	VAL	0	0.005	0.010	45.854	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.017	-0.002	46.265	0.001	0.001	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.000	0.002	46.891	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	PHE	0	0.028	0.007	40.790	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.003	-0.017	42.437	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.008	-0.022	42.120	0.001	0.001	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.043	0.007	43.746	0.001	0.001	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.815	-0.914	39.856	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	247	VAL	0	0.019	0.020	37.036	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	PRO	0	-0.017	-0.016	36.703	0.001	0.001	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.858	0.926	36.478	0.001	0.001	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.054	-0.019	33.940	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	251	ALA	0	0.074	0.025	32.377	0.000	0.000	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.797	-0.884	31.608	0.018	0.018	0.000	0.000	0.000	0.000
250	A	253	ARG	1	0.843	0.920	31.301	0.008	0.008	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.026	-0.012	26.319	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.003	-0.001	27.144	0.001	0.001	0.000	0.000	0.000	0.000
253	A	256	ALA	0	-0.003	-0.006	27.123	0.002	0.002	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.069	-0.030	25.235	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.019	-0.013	23.066	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.016	0.008	22.559	0.005	0.005	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.830	-0.886	22.911	0.073	0.073	0.000	0.000	0.000	0.000
258	A	261	PRO	0	-0.015	-0.002	25.111	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.809	0.860	28.132	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	263	GLU	-1	-0.902	-0.964	30.430	0.040	0.040	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.052	-0.042	24.020	0.003	0.003	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.016	0.011	26.643	0.004	0.004	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.844	-0.917	26.407	0.075	0.075	0.000	0.000	0.000	0.000
264	A	267	CYS	0	-0.045	-0.036	29.426	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	268	PHE	0	0.020	0.008	30.524	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	VAL	0	0.005	-0.002	31.209	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	270	LEU	0	-0.005	-0.002	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	271	HIS	0	0.024	0.001	36.166	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	GLN	0	0.009	-0.004	37.936	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	ALA	0	-0.011	-0.006	40.718	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	274	ASN	0	0.051	0.006	43.601	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	ARG	1	0.963	0.989	44.907	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	276	PHE	0	0.046	0.022	46.768	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	MET	0	-0.026	-0.008	44.152	0.000	0.000	0.000	0.000	0.000	0.000
275	A	278	LEU	0	0.008	0.013	40.353	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	ASP	-1	-0.749	-0.879	43.098	0.018	0.018	0.000	0.000	0.000	0.000
277	A	280	ALA	0	-0.066	-0.008	45.619	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	LEU	0	-0.013	-0.012	40.686	0.000	0.000	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.770	0.882	40.456	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	283	LYS	1	0.893	0.930	41.611	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.843	0.913	43.123	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	285	MET	0	-0.024	-0.014	36.273	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	286	LYS	1	0.927	0.977	38.601	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	287	ILE	0	0.024	0.030	35.766	0.002	0.002	0.000	0.000	0.000	0.000
285	A	288	PRO	0	-0.003	0.001	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.791	-0.911	38.063	0.024	0.024	0.000	0.000	0.000	0.000
287	A	290	HIS	0	-0.010	0.003	35.421	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.853	0.935	30.040	-0.053	-0.053	0.000	0.000	0.000	0.000
289	A	292	PHE	0	0.009	-0.008	34.701	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.029	0.027	34.700	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.026	-0.025	37.898	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.009	-0.011	37.313	0.000	0.000	0.000	0.000	0.000	0.000
293	A	296	MET	0	-0.013	0.009	41.577	0.000	0.000	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.804	-0.892	43.533	0.014	0.014	0.000	0.000	0.000	0.000
295	A	298	HIS	1	0.814	0.863	45.751	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	299	CYS	0	-0.028	0.003	43.310	0.000	0.000	0.000	0.000	0.000	0.000
297	A	300	GLY	0	0.060	0.031	45.874	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	301	ASN	0	0.002	-0.006	43.700	0.000	0.000	0.000	0.000	0.000	0.000
299	A	302	THR	0	0.033	0.014	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.038	0.013	41.253	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	304	SER	0	-0.060	-0.035	37.135	0.001	0.001	0.000	0.000	0.000	0.000
302	A	305	SER	0	0.038	0.023	36.473	0.000	0.000	0.000	0.000	0.000	0.000
303	A	306	THR	0	-0.063	-0.018	37.332	0.003	0.003	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.006	0.001	32.812	0.002	0.002	0.000	0.000	0.000	0.000
305	A	308	PRO	0	0.023	0.020	32.290	0.004	0.004	0.000	0.000	0.000	0.000
306	A	309	LEU	0	0.057	0.027	33.541	0.003	0.003	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.032	0.005	35.410	0.002	0.002	0.000	0.000	0.000	0.000
308	A	311	LEU	0	0.022	0.001	29.271	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	GLU	-1	-0.792	-0.875	32.512	0.021	0.021	0.000	0.000	0.000	0.000
310	A	313	THR	0	-0.032	-0.033	34.125	0.002	0.002	0.000	0.000	0.000	0.000
311	A	314	MET	0	-0.044	-0.031	32.091	0.000	0.000	0.000	0.000	0.000	0.000
312	A	315	ARG	1	0.824	0.910	28.411	-0.035	-0.035	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.020	-0.003	32.628	0.002	0.002	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.009	0.008	36.056	0.002	0.002	0.000	0.000	0.000	0.000
315	A	318	GLY	0	0.020	0.021	33.230	0.001	0.001	0.000	0.000	0.000	0.000
316	A	319	THR	0	-0.068	-0.048	32.855	0.004	0.004	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.039	-0.018	27.211	0.000	0.000	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.017	0.002	26.939	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	322	ARG	1	0.839	0.881	21.416	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	323	GLY	0	0.001	0.008	20.577	0.003	0.003	0.000	0.000	0.000	0.000
321	A	324	MET	0	0.021	0.035	21.623	0.000	0.000	0.000	0.000	0.000	0.000
322	A	325	ARG	1	0.831	0.905	20.937	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	326	LEU	0	0.009	0.004	24.444	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	327	MET	0	0.000	0.019	26.171	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.024	0.000	27.907	0.000	0.000	0.000	0.000	0.000	0.000
326	A	329	LEU	0	0.008	-0.010	30.400	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	330	GLY	0	0.047	0.016	33.430	0.001	0.001	0.000	0.000	0.000	0.000
328	A	331	PHE	0	-0.014	-0.033	35.737	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	332	GLY	0	0.025	0.008	38.951	0.001	0.001	0.000	0.000	0.000	0.000
330	A	333	VAL	0	0.031	0.016	42.104	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	334	GLY	0	0.006	0.016	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	335	TYR	0	0.035	0.018	42.689	0.000	0.000	0.000	0.000	0.000	0.000
333	A	336	SER	0	0.001	0.016	37.763	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	337	TRP	0	-0.024	-0.029	36.632	0.001	0.001	0.000	0.000	0.000	0.000
335	A	338	ALA	0	0.020	0.015	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	339	GLY	0	0.023	0.000	30.711	0.003	0.003	0.000	0.000	0.000	0.000
337	A	340	CYS	0	-0.018	0.003	25.299	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	341	LEU	0	-0.008	0.021	23.432	0.004	0.004	0.000	0.000	0.000	0.000
339	A	342	VAL	0	0.021	-0.003	22.575	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	343	ASN	0	-0.031	0.008	19.166	0.009	0.009	0.000	0.000	0.000	0.000
341	A	344	PHE	0	0.031	0.012	20.625	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)