FMO DATABASE

FMODB ID: K9983

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3370155.350223
FMO2-HF: Nuclear repulsion	3271142.163052
FMO2-HF: Total energy	-99013.187172
FMO2-MP2: Total energy	-99306.546417

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.
-5.274	1.105	2.261	-2.569	-6.068	-0.007

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 : -0.003 / q_NPA : -0.014

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	0.828	0.909	3.019	-0.888	1.687	0.342	-1.199	-1.717	-0.005
4	A	6	ILE	0	0.086	0.034	4.624	-0.041	0.037	-0.001	-0.009	-0.068	0.000
5	A	7	GLU	-1	-0.766	-0.848	7.854	-0.412	-0.412	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.016	-0.001	7.061	0.120	0.120	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.018	-0.035	10.244	0.051	0.051	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.057	0.029	12.526	0.039	0.039	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.055	-0.034	13.194	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.042	-0.040	14.939	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.006	0.015	16.825	0.019	0.019	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.021	0.015	19.114	0.014	0.014	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.024	-0.004	20.073	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.032	0.023	21.263	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.020	-0.006	21.897	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.005	0.004	25.473	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.004	-0.022	26.637	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.002	0.016	27.322	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.030	-0.007	29.186	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.077	-0.052	31.059	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.009	0.024	31.959	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.918	0.948	33.876	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.015	0.001	34.387	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.014	-0.001	34.377	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.058	0.027	28.427	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.026	-0.005	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.035	0.001	26.080	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.004	-0.003	26.192	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.723	-0.875	25.327	0.046	0.046	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.018	-0.004	24.952	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.021	-0.014	20.700	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.013	0.001	20.417	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.001	0.021	20.611	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.006	0.001	17.890	0.003	0.003	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.024	-0.008	16.307	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.060	0.029	15.805	0.029	0.029	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.021	-0.012	15.073	0.019	0.019	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.020	-0.015	10.974	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.022	0.000	11.526	0.043	0.043	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.016	0.018	12.146	0.091	0.091	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.898	0.943	11.001	0.095	0.095	0.000	0.000	0.000	0.000
42	A	44	MET	0	-0.043	-0.002	7.232	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.026	0.008	7.771	0.314	0.314	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.033	0.018	9.174	0.123	0.123	0.000	0.000	0.000	0.000
45	A	47	MET	0	-0.039	-0.017	5.578	-0.237	-0.237	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.014	-0.001	4.384	-0.297	-0.200	-0.001	-0.016	-0.080	0.000
47	A	49	TYR	0	0.001	-0.020	5.460	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.038	-0.034	7.608	-0.194	-0.194	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.052	-0.025	3.843	-0.993	-0.583	0.007	-0.101	-0.316	-0.001
50	A	52	ILE	0	-0.027	-0.002	5.786	0.023	0.023	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.011	0.001	8.214	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.817	-0.902	9.864	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.019	0.014	8.486	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.850	-0.922	10.439	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.003	-0.010	13.645	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.817	-0.904	9.220	-0.405	-0.405	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.897	0.977	11.332	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.029	0.006	13.580	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.005	0.020	14.625	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.064	0.016	15.274	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.783	0.886	12.330	0.326	0.326	0.000	0.000	0.000	0.000
62	A	64	THR	0	-0.075	-0.086	10.488	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.069	0.044	10.710	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.885	0.936	10.003	0.334	0.334	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.851	0.933	6.448	0.755	0.755	0.000	0.000	0.000	0.000
66	A	68	PRO	0	0.051	0.016	2.544	-1.141	0.008	1.301	-0.591	-1.860	0.002
67	A	69	LEU	0	-0.048	-0.018	3.502	-0.088	0.238	0.007	-0.058	-0.275	0.000
68	A	70	VAL	0	-0.030	0.005	6.065	0.264	0.264	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.014	-0.016	7.678	0.094	0.094	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.012	0.012	8.169	0.085	0.085	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.068	-0.034	4.296	-0.029	0.057	-0.001	-0.009	-0.075	0.000
72	A	74	VAL	0	0.029	0.021	2.367	-1.801	-0.412	0.593	-0.518	-1.464	-0.003
73	A	75	SER	0	-0.031	-0.008	5.610	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.094	0.026	6.108	0.533	0.533	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.945	0.982	8.275	-0.283	-0.283	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.813	-0.923	5.814	0.866	0.866	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.032	0.024	4.806	0.566	0.566	0.000	0.000	0.000	0.000
78	A	80	TRP	0	0.032	-0.015	5.770	-0.278	-0.291	-0.001	0.000	0.015	0.000
79	A	81	ALA	0	-0.024	0.001	8.304	-0.281	-0.281	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.016	0.001	3.587	-0.659	-0.377	0.015	-0.068	-0.228	0.000
81	A	83	VAL	0	0.008	0.021	7.704	-0.395	-0.395	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.003	0.026	10.003	-0.247	-0.247	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.007	-0.003	9.901	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.025	-0.008	10.633	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.001	-0.043	11.824	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.032	0.006	14.664	-0.075	-0.075	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.013	-0.001	12.125	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.008	0.019	16.086	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.034	0.001	17.559	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.043	-0.011	19.374	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.032	-0.027	19.766	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.025	-0.003	21.575	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.026	-0.025	23.446	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.098	-0.042	23.809	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.015	0.023	23.704	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.043	0.025	27.567	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.035	0.010	28.928	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.011	-0.021	30.351	0.006	0.006	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.058	0.037	25.768	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.026	0.032	25.281	0.010	0.010	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.042	-0.018	25.949	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.018	-0.016	26.359	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.026	-0.019	21.849	0.006	0.006	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.021	0.004	21.258	0.014	0.014	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.009	0.011	21.328	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.029	0.009	19.332	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.011	-0.001	15.041	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.001	0.002	16.815	0.021	0.021	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.024	0.010	18.183	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ALA	0	0.002	-0.001	14.207	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.033	-0.021	12.272	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	THR	0	-0.018	-0.039	14.528	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	TYR	0	0.008	0.016	12.796	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.009	-0.007	11.821	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	117	HIS	0	0.040	0.018	14.018	0.022	0.022	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.010	0.023	17.225	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.867	0.943	13.092	0.125	0.125	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.844	0.913	14.470	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.063	-0.013	20.732	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	HIS	0	-0.032	-0.015	23.030	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.043	0.023	23.215	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.030	-0.027	23.946	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.056	0.037	18.653	0.009	0.009	0.000	0.000	0.000	0.000
124	A	126	HIS	0	0.018	-0.027	19.632	0.012	0.012	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.026	0.009	20.994	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.024	0.005	18.998	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.030	0.012	14.820	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.027	-0.016	18.109	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.011	0.003	20.832	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.008	0.021	15.358	0.012	0.012	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.001	0.027	18.226	0.007	0.007	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.015	0.003	19.811	0.004	0.004	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.080	-0.085	19.856	0.011	0.011	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.012	0.001	18.557	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	VAL	0	0.000	0.033	21.436	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.018	-0.007	24.842	0.004	0.004	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.012	-0.005	23.582	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.004	-0.007	24.646	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.048	0.025	25.646	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.065	-0.022	26.795	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.064	-0.026	25.574	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.026	0.021	27.706	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.068	-0.032	30.850	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.050	-0.057	32.453	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.894	-0.911	32.197	0.048	0.048	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.919	-0.966	33.869	0.030	0.030	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.070	-0.047	35.948	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.020	0.029	37.856	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.018	-0.005	38.583	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.063	0.014	32.482	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.011	0.000	35.582	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.893	-0.959	37.595	0.023	0.023	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.091	0.060	31.868	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.038	-0.022	31.616	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.863	0.920	34.036	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.007	-0.003	33.573	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.005	0.007	29.660	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.014	0.027	30.322	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	TRP	0	0.019	-0.024	29.214	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.012	0.019	31.212	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.089	0.034	28.680	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.022	0.015	26.262	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.010	0.010	26.459	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.002	0.003	28.101	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.013	0.000	22.765	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.050	-0.038	23.187	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.009	-0.016	23.758	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	170	TRP	0	0.003	-0.005	20.593	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.019	0.027	19.494	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.014	0.022	21.017	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.046	0.030	22.776	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.001	-0.002	17.753	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.813	-0.899	17.227	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.071	-0.051	19.858	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.036	-0.028	22.974	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.042	-0.020	13.835	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.009	0.013	19.357	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.028	-0.024	20.437	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.096	-0.049	17.693	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.782	-0.874	16.901	-0.237	-0.237	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.031	-0.009	20.435	0.015	0.015	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.949	-0.983	23.859	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.007	0.008	16.994	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.810	-0.920	18.931	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.933	0.979	21.420	0.077	0.077	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.057	-0.013	24.047	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	189	HIS	0	-0.025	-0.030	20.211	0.016	0.016	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.048	-0.016	22.072	0.008	0.008	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.044	-0.003	17.486	0.009	0.009	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.023	-0.015	21.263	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.022	-0.037	21.018	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	194	ILE	0	0.002	0.000	23.043	0.008	0.008	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.034	0.007	23.435	0.006	0.006	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.005	0.012	24.277	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.063	-0.026	26.260	0.006	0.006	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.039	-0.025	29.084	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.000	0.020	29.375	0.001	0.001	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.057	0.005	28.282	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.909	0.960	29.461	0.072	0.072	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.087	0.041	32.015	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.005	0.019	26.800	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.005	-0.005	28.222	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.004	0.011	30.061	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.041	0.017	29.359	0.002	0.002	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.022	-0.003	26.526	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.012	-0.009	28.496	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.010	-0.004	31.657	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.052	-0.018	26.082	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	HIS	0	0.009	-0.008	24.877	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.026	0.009	29.820	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.016	-0.002	32.162	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.013	-0.001	28.975	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.029	0.009	30.843	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.012	0.000	33.118	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.021	-0.006	31.634	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.026	-0.023	26.870	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.001	0.006	32.985	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.033	0.023	36.525	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	GLY	0	-0.016	-0.026	35.189	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.019	-0.011	36.261	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.932	-0.968	38.105	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.055	-0.008	38.565	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	TYR	0	-0.070	-0.044	34.160	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	GLY	0	0.007	0.012	38.089	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.009	-0.006	34.126	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	228	GLY	0	0.094	0.043	37.294	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ALA	0	-0.012	0.018	38.057	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.086	0.050	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.055	0.040	33.101	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.029	0.001	33.712	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.025	-0.014	33.791	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.014	-0.026	29.932	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.042	-0.035	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.005	0.008	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.009	0.005	30.085	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.021	-0.013	27.161	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.042	0.020	28.899	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.021	-0.010	31.386	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.000	-0.008	25.065	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.010	-0.006	27.001	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.042	0.026	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.005	0.006	28.680	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.020	0.004	24.399	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	246	GLN	0	0.051	0.006	26.846	0.001	0.001	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.027	-0.010	29.514	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	MET	0	-0.057	-0.057	27.155	0.003	0.003	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.018	0.025	26.411	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	TRP	0	-0.044	-0.029	27.970	0.003	0.003	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.102	-0.031	31.078	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.012	-0.006	29.043	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.912	0.948	26.566	0.108	0.108	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.119	0.043	22.247	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.914	0.974	19.646	0.196	0.196	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.821	-0.917	20.441	-0.172	-0.172	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.058	-0.019	22.806	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	PHE	0	0.027	0.002	14.763	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	ASN	0	-0.009	-0.020	17.205	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.013	0.014	19.267	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	ASN	0	-0.011	-0.004	20.086	0.025	0.025	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.012	0.007	15.460	0.006	0.006	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.025	0.014	19.405	0.007	0.007	0.000	0.000	0.000	0.000
262	A	264	VAL	0	0.011	0.022	22.703	0.010	0.010	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.011	0.001	18.656	0.010	0.010	0.000	0.000	0.000	0.000
264	A	266	ILE	0	0.001	0.014	19.453	0.011	0.011	0.000	0.000	0.000	0.000
265	A	267	ILE	0	-0.031	-0.011	22.412	0.009	0.009	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.020	0.010	24.190	0.008	0.008	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.011	-0.010	23.340	0.008	0.008	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.009	-0.012	24.343	0.007	0.007	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.006	-0.001	26.660	0.006	0.006	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.012	-0.010	25.774	0.005	0.005	0.000	0.000	0.000	0.000
271	A	273	ILE	0	-0.021	-0.011	24.431	0.004	0.004	0.000	0.000	0.000	0.000
272	A	274	VAL	0	-0.049	-0.034	28.888	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.977	-0.990	31.944	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.033	-0.006	29.079	0.003	0.003	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.069	-0.012	31.636	0.003	0.003	0.000	0.000	0.000	0.000

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