FMO DATABASE

FMODB ID: 4996N

Calculation Name: 4OD4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OD4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YBM8

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3369087.494947
FMO2-HF: Nuclear repulsion	3270073.440896
FMO2-HF: Total energy	-99014.054052
FMO2-MP2: Total energy	-99307.316029

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-6.596	0.836	2.293	-3.211	-6.513	0.005

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.013

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	5	ARG	1	0.814	0.902	3.196	-1.268	2.209	0.160	-1.762	-1.876	0.001
4	A	6	ILE	0	0.071	0.027	4.812	-0.089	-0.027	-0.001	-0.005	-0.056	0.000
5	A	7	GLU	-1	-0.752	-0.856	7.902	-0.535	-0.535	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.020	0.009	7.619	0.219	0.219	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.010	-0.015	10.422	0.081	0.081	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.060	0.029	12.739	0.062	0.062	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.051	-0.030	13.351	0.043	0.043	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.037	-0.037	15.297	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.000	0.009	16.722	0.025	0.025	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.024	0.016	19.321	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.018	-0.002	19.922	0.019	0.019	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.029	0.021	21.405	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.007	-0.023	21.862	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.002	0.005	25.694	0.015	0.015	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.005	-0.016	26.859	0.013	0.013	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.003	0.017	27.407	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.026	-0.007	29.328	0.010	0.010	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.077	-0.051	31.372	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.011	0.022	32.191	0.003	0.003	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.919	0.947	34.016	0.086	0.086	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.009	0.005	34.538	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.013	0.002	34.508	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.042	0.013	28.332	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.036	-0.049	30.550	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.031	-0.002	26.394	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.005	0.000	26.295	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.706	-0.831	25.405	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.024	0.001	25.045	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.023	-0.004	20.832	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.000	0.008	20.506	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.016	0.026	20.681	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.001	0.005	18.024	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.022	-0.010	16.369	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.053	0.028	15.864	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.021	-0.012	15.312	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.014	-0.014	11.033	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.019	0.007	11.596	-0.127	-0.127	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.016	0.017	11.772	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.893	0.943	11.131	0.606	0.606	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.039	-0.001	7.247	-0.265	-0.265	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.026	0.008	7.069	-0.403	-0.403	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.029	0.019	8.546	-0.050	-0.050	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.027	-0.014	5.888	-0.101	-0.101	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.015	0.007	3.776	-0.840	-0.718	0.000	-0.030	-0.092	0.000
47	A	49	TYR	0	0.013	-0.028	4.844	0.221	0.292	-0.001	-0.001	-0.069	0.000
48	A	50	ASN	0	-0.044	-0.036	7.708	0.324	0.324	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.059	-0.040	3.879	0.084	0.486	0.008	-0.125	-0.285	-0.001
50	A	52	ILE	0	-0.025	-0.003	5.888	0.577	0.577	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.001	0.006	8.144	0.125	0.125	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.796	-0.883	9.846	-0.368	-0.368	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.007	0.009	8.459	0.067	0.067	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.814	-0.887	10.427	0.029	0.029	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.003	-0.006	13.600	0.019	0.019	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.803	-0.875	8.489	-0.446	-0.446	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.872	0.951	11.153	-0.468	-0.468	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.040	0.003	13.456	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	ASN	0	-0.008	0.004	14.622	0.003	0.003	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.068	0.020	15.136	0.019	0.019	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.788	0.878	12.918	0.355	0.355	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.011	-0.034	10.449	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.040	0.030	10.547	0.063	0.063	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.838	0.913	10.136	0.065	0.065	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.826	0.903	6.024	0.920	0.920	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.047	0.011	2.479	-1.199	-0.186	1.578	-0.619	-1.972	0.002
67	A	69	LEU	0	-0.065	-0.025	4.226	-0.394	-0.150	0.000	-0.035	-0.209	0.000
68	A	70	VAL	0	-0.023	0.007	6.650	-0.373	-0.373	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.007	-0.013	7.572	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.015	0.015	8.143	-0.115	-0.115	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.067	-0.032	4.190	-0.040	0.054	-0.001	-0.013	-0.080	0.000
72	A	74	VAL	0	0.000	-0.002	2.762	-1.564	-0.012	0.542	-0.542	-1.552	0.003
73	A	75	SER	0	-0.043	-0.035	6.020	-0.479	-0.479	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.067	0.013	6.463	0.590	0.590	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.946	0.987	8.167	-0.886	-0.886	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.746	-0.867	5.836	1.522	1.522	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.014	0.015	4.150	-0.282	-0.156	-0.001	-0.017	-0.108	0.000
78	A	80	TRP	0	0.046	-0.011	5.011	-0.723	-0.728	-0.001	0.000	0.007	0.000
79	A	81	ALA	0	-0.027	0.002	8.082	-0.185	-0.185	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.013	-0.001	3.582	-0.469	-0.195	0.010	-0.062	-0.221	0.000
81	A	83	VAL	0	-0.001	0.017	7.184	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.006	0.020	8.999	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.004	-0.002	9.899	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.019	-0.008	10.341	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.002	-0.031	11.588	0.018	0.018	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.030	0.006	14.165	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.004	-0.001	12.220	0.010	0.010	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.024	0.012	15.693	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.025	-0.004	17.342	0.017	0.017	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.049	-0.014	19.262	0.017	0.017	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.000	-0.026	18.826	0.009	0.009	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.010	-0.002	21.422	0.009	0.009	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.037	-0.024	23.243	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.088	-0.039	23.656	0.010	0.010	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.040	0.011	24.092	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.038	-0.004	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.044	0.020	28.636	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.030	-0.041	29.742	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.065	0.040	25.451	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.025	0.028	24.721	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.044	-0.022	25.176	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.017	-0.013	25.724	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.012	-0.011	21.039	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.015	-0.001	20.534	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.002	0.010	20.667	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.031	0.008	18.898	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.010	0.002	14.084	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.004	0.003	16.291	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.019	0.008	17.831	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.007	-0.003	13.974	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.031	-0.017	11.615	-0.081	-0.081	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.015	-0.038	14.178	0.018	0.018	0.000	0.000	0.000	0.000
113	A	115	TYR	0	0.012	0.019	12.980	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.014	-0.008	11.725	0.030	0.030	0.000	0.000	0.000	0.000
115	A	117	HIS	0	0.035	0.028	14.189	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.015	0.024	17.386	0.033	0.033	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.843	0.914	13.453	0.396	0.396	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.819	0.881	14.405	0.125	0.125	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.062	-0.016	20.844	0.019	0.019	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.027	-0.010	23.292	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.041	0.020	23.341	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.026	-0.023	23.985	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.047	0.036	18.781	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	HIS	0	0.037	-0.012	19.795	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.026	0.009	21.139	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.030	0.001	19.126	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.024	0.011	14.866	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.026	-0.009	18.297	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.014	0.004	21.024	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.001	0.013	15.420	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.002	0.017	18.191	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.022	0.007	19.965	0.019	0.019	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.073	-0.068	19.659	0.015	0.015	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.018	-0.004	18.304	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.002	0.029	21.278	0.016	0.016	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.015	-0.008	24.657	0.017	0.017	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.007	-0.001	23.183	0.015	0.015	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.003	-0.006	24.253	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.034	0.020	25.757	0.013	0.013	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.050	-0.024	26.323	0.011	0.011	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.056	-0.018	25.624	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.021	0.012	27.758	0.006	0.006	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.054	-0.024	30.950	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.048	-0.051	32.188	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.877	-0.884	32.260	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.908	-0.962	33.954	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.068	-0.046	35.598	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.005	-0.016	37.586	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.093	-0.056	37.941	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.066	0.007	31.842	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.013	0.000	35.097	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.796	-0.849	37.197	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.080	0.057	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.040	-0.022	31.066	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.866	0.921	33.681	0.069	0.069	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.006	-0.007	33.338	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.013	0.006	29.565	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.018	0.028	30.307	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	TRP	0	0.020	-0.024	29.007	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.007	0.020	31.350	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.089	0.032	28.940	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.026	0.012	26.210	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.008	0.009	26.669	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.005	0.005	28.290	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.015	-0.005	22.961	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.051	-0.034	23.378	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.010	-0.015	23.930	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	170	TRP	0	0.002	0.000	20.781	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.012	0.024	19.607	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.019	0.027	21.144	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.045	0.021	22.918	0.011	0.011	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.005	0.001	17.821	0.012	0.012	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.821	-0.907	17.399	-0.363	-0.363	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.045	-0.028	19.949	0.013	0.013	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.031	-0.022	22.973	0.014	0.014	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.051	-0.024	13.885	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.018	0.015	19.363	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.030	-0.017	20.466	0.023	0.023	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.080	-0.042	17.920	0.008	0.008	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.770	-0.850	17.157	-0.208	-0.208	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.020	-0.002	20.407	0.009	0.009	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.963	-0.987	23.808	-0.044	-0.044	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.035	0.016	16.893	0.006	0.006	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.777	-0.876	18.951	-0.173	-0.173	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.870	0.932	21.424	0.084	0.084	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.050	-0.008	24.026	0.008	0.008	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.039	-0.044	20.688	0.025	0.025	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.047	-0.017	22.089	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.037	-0.002	17.438	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.028	-0.017	21.315	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.036	-0.065	20.733	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.000	-0.007	23.118	0.018	0.018	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.041	0.010	23.482	0.015	0.015	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.003	0.019	24.290	0.012	0.012	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.032	-0.003	26.293	0.013	0.013	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.030	-0.016	29.132	0.008	0.008	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.003	0.020	29.412	0.006	0.006	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.061	0.004	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.859	0.941	29.471	0.086	0.086	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.086	0.042	32.095	0.006	0.006	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.006	0.020	26.856	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.007	-0.006	28.348	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.008	0.007	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.043	0.019	29.463	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.042	-0.026	26.270	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.011	-0.004	28.586	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.004	-0.002	31.748	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.044	-0.017	26.352	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.001	-0.008	25.021	0.011	0.011	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.030	0.005	29.940	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.015	-0.004	32.354	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.012	0.000	29.065	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.033	0.011	30.997	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.016	-0.001	33.298	0.005	0.005	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.022	-0.004	31.851	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.027	-0.024	27.119	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.004	0.001	33.280	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.039	0.030	36.821	0.003	0.003	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.017	-0.023	35.458	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.026	-0.014	36.537	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.908	-0.958	38.379	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.060	-0.011	38.849	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.070	-0.049	34.271	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.001	0.010	38.333	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.007	-0.005	34.167	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.096	0.044	37.541	0.006	0.006	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.014	0.005	38.312	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.077	0.047	33.175	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.053	0.043	33.355	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.036	0.013	33.980	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.022	-0.015	34.139	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.010	-0.024	30.178	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.040	-0.031	31.248	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.011	0.004	32.912	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.013	0.005	30.379	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.038	-0.020	27.132	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.028	0.013	29.199	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.025	-0.009	31.877	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.003	-0.006	25.374	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.008	-0.006	27.027	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.040	0.025	28.695	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.011	0.010	29.088	0.006	0.006	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.031	0.004	24.503	0.003	0.003	0.000	0.000	0.000	0.000
244	A	246	GLN	0	0.059	0.021	26.928	0.010	0.010	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.018	-0.010	29.600	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	MET	0	-0.056	-0.056	27.505	0.009	0.009	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.017	0.024	26.466	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	TRP	0	-0.014	-0.021	28.049	0.013	0.013	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.082	-0.025	31.161	0.010	0.010	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.012	-0.006	29.114	0.003	0.003	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.875	0.921	26.620	0.101	0.101	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.122	0.047	22.400	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.920	0.978	19.987	0.121	0.121	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.799	-0.901	20.507	-0.163	-0.163	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.053	-0.029	22.868	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	258	PHE	0	0.023	-0.001	14.997	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	ASN	0	-0.013	-0.020	17.445	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.011	0.016	19.466	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	261	ASN	0	-0.004	-0.010	20.283	0.019	0.019	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.013	0.007	15.854	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.020	0.011	19.704	0.004	0.004	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.012	0.021	22.992	0.010	0.010	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.017	0.005	18.910	0.010	0.010	0.000	0.000	0.000	0.000
264	A	266	ILE	0	0.000	0.011	19.500	0.012	0.012	0.000	0.000	0.000	0.000
265	A	267	ILE	0	-0.030	-0.010	22.668	0.015	0.015	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.022	0.009	24.630	0.011	0.011	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.008	-0.008	23.567	0.009	0.009	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.013	-0.014	24.571	0.011	0.011	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.007	0.002	26.881	0.011	0.011	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.012	-0.013	26.075	0.008	0.008	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.012	-0.010	24.517	0.008	0.008	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.046	-0.031	29.075	0.008	0.008	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.963	-0.980	32.155	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.052	-0.016	29.427	0.001	0.001	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.053	-0.006	31.812	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)