FMO DATABASE

FMODB ID: 4NMRN

Calculation Name: 3DB9-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U919

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2878515.53119
FMO2-HF: Nuclear repulsion	2786693.17196
FMO2-HF: Total energy	-91822.35923
FMO2-MP2: Total energy	-92087.426286

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
0.323	2.32	2.114	-2.079	-2.034	-0.008

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.006

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	12	ASP	-1	-0.918	-0.938	3.846	-0.562	0.301	-0.006	-0.383	-0.474	0.000
4	A	13	ALA	0	-0.070	-0.051	4.776	0.243	0.337	0.000	-0.011	-0.083	0.000
5	A	14	GLU	-1	-0.879	-0.953	5.622	-0.074	-0.074	0.000	0.000	0.000	0.000
6	A	15	ALA	0	-0.078	-0.038	8.145	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	16	ALA	0	0.085	0.044	7.294	0.064	0.064	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.951	0.972	9.190	0.041	0.041	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.936	0.974	11.738	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.043	0.028	12.563	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.865	0.954	10.617	-0.239	-0.239	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.029	-0.011	15.580	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	22	THR	0	-0.069	-0.062	17.203	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	23	TYR	0	0.005	-0.017	15.366	0.013	0.013	0.000	0.000	0.000	0.000
15	A	24	ARG	1	0.844	0.943	19.264	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.974	-0.972	22.129	0.040	0.040	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.008	0.014	23.150	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.093	-0.038	19.902	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	VAL	0	0.003	-0.002	21.684	0.015	0.015	0.000	0.000	0.000	0.000
20	A	29	ALA	0	0.008	-0.022	20.419	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.007	0.009	19.451	0.012	0.012	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.002	-0.013	14.487	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	32	SER	0	-0.013	-0.008	14.075	0.057	0.057	0.000	0.000	0.000	0.000
24	A	33	GLY	0	-0.032	-0.012	12.126	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	34	ILE	0	0.017	-0.004	11.077	0.032	0.032	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.009	-0.005	7.731	0.075	0.075	0.000	0.000	0.000	0.000
27	A	36	PRO	0	-0.003	0.025	6.953	0.293	0.293	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.054	0.015	3.762	0.018	0.082	0.002	-0.033	-0.033	0.000
29	A	38	PHE	0	-0.074	-0.025	3.211	0.367	1.487	0.442	-0.718	-0.845	-0.007
30	A	39	THR	0	0.021	0.015	5.541	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.062	0.056	8.780	-0.164	-0.164	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.019	-0.016	11.938	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	42	ASN	0	0.009	-0.006	15.309	0.000	0.000	0.000	0.000	0.000	0.000
34	A	43	MET	0	0.015	-0.013	18.950	0.004	0.004	0.000	0.000	0.000	0.000
35	A	44	ILE	0	0.001	0.007	21.317	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.047	0.032	24.690	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	LEU	0	-0.049	-0.022	26.673	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.057	0.029	30.195	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	48	ARG	1	1.104	1.052	32.141	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.928	-0.966	33.167	0.052	0.052	0.000	0.000	0.000	0.000
41	A	50	TRP	0	0.004	-0.012	33.224	0.000	0.000	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.039	-0.003	29.892	0.004	0.004	0.000	0.000	0.000	0.000
43	A	52	PHE	0	-0.014	-0.016	30.332	0.004	0.004	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.782	-0.905	32.018	0.059	0.059	0.000	0.000	0.000	0.000
45	A	54	PHE	0	0.017	0.015	24.566	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	LEU	0	0.073	0.036	25.247	0.006	0.006	0.000	0.000	0.000	0.000
47	A	56	LEU	0	-0.044	-0.004	28.149	0.003	0.003	0.000	0.000	0.000	0.000
48	A	57	TYR	0	0.023	-0.025	28.539	0.000	0.000	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.001	-0.012	24.724	0.004	0.004	0.000	0.000	0.000	0.000
50	A	59	GLN	0	-0.046	-0.021	25.943	0.001	0.001	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.851	0.920	27.382	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	61	ASN	0	-0.061	-0.021	28.098	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.075	0.029	23.725	0.008	0.008	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.928	0.965	22.614	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	64	PRO	0	-0.012	-0.032	22.626	0.014	0.014	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.074	-0.007	23.322	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	PRO	0	0.018	0.016	18.621	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.002	-0.003	18.931	0.020	0.020	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.043	-0.014	13.103	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.773	-0.899	16.640	0.123	0.123	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.068	-0.025	18.556	0.004	0.004	0.000	0.000	0.000	0.000
62	A	71	SER	0	0.049	0.053	22.047	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.905	-0.953	23.126	0.048	0.048	0.000	0.000	0.000	0.000
64	A	73	PRO	0	-0.064	-0.069	26.255	0.001	0.001	0.000	0.000	0.000	0.000
65	A	74	GLY	0	0.033	0.017	29.248	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.062	-0.020	24.457	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	PRO	0	0.004	-0.016	23.792	0.008	0.008	0.000	0.000	0.000	0.000
68	A	77	THR	0	-0.028	-0.007	20.003	0.015	0.015	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.022	-0.005	16.072	0.017	0.017	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.018	-0.003	15.242	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.078	-0.033	12.376	0.000	0.000	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.014	-0.008	11.319	0.069	0.069	0.000	0.000	0.000	0.000
73	A	82	PRO	0	-0.011	0.004	12.484	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.022	-0.010	15.056	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	84	ALA	0	-0.059	-0.012	15.330	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.803	-0.890	17.389	0.059	0.059	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.001	-0.004	18.052	0.009	0.009	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.785	0.890	20.951	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	88	THR	0	0.028	0.008	21.781	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.772	-0.885	17.128	0.111	0.111	0.000	0.000	0.000	0.000
81	A	90	LEU	0	-0.046	-0.023	17.502	0.032	0.032	0.000	0.000	0.000	0.000
82	A	91	PRO	0	-0.031	0.000	18.105	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	92	LEU	0	-0.005	0.000	21.096	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	93	TYR	0	-0.041	-0.033	21.791	0.015	0.015	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.836	0.927	25.792	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	95	ILE	0	-0.002	0.022	28.718	0.002	0.002	0.000	0.000	0.000	0.000
87	A	96	TRP	0	-0.022	-0.054	28.631	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.828	0.859	33.381	-0.057	-0.057	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.880	-0.953	36.928	0.047	0.047	0.000	0.000	0.000	0.000
90	A	99	GLY	0	-0.048	-0.013	36.876	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.846	0.921	36.497	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	101	LEU	0	0.001	0.013	31.505	0.002	0.002	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.063	-0.038	34.692	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	103	GLU	-1	-0.920	-0.973	32.289	0.059	0.059	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.884	-0.964	28.570	0.105	0.105	0.000	0.000	0.000	0.000
96	A	105	THR	0	0.042	0.040	29.127	0.001	0.001	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.020	0.010	25.540	0.008	0.008	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.817	-0.847	25.008	0.070	0.070	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.030	0.007	26.181	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	109	THR	0	-0.074	-0.108	27.848	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.013	-0.020	28.933	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.026	0.014	30.893	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	TRP	0	-0.025	-0.024	24.757	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	113	ALA	0	-0.023	-0.006	30.406	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.852	-0.868	33.323	0.050	0.050	0.000	0.000	0.000	0.000
106	A	115	ARG	1	0.887	0.944	33.912	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.847	-0.917	33.381	0.037	0.037	0.000	0.000	0.000	0.000
108	A	117	ASP	-1	-0.980	-0.985	32.510	0.045	0.045	0.000	0.000	0.000	0.000
109	A	118	LEU	0	-0.010	-0.011	28.837	0.003	0.003	0.000	0.000	0.000	0.000
110	A	119	VAL	0	-0.015	0.013	26.188	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.020	0.001	22.898	0.004	0.004	0.000	0.000	0.000	0.000
112	A	121	PHE	0	-0.024	-0.025	22.020	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	122	LEU	0	0.018	0.017	16.567	0.009	0.009	0.000	0.000	0.000	0.000
114	A	123	ILE	0	-0.021	-0.019	18.546	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.039	0.030	15.853	0.031	0.031	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.087	-0.052	14.926	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	126	SER	0	0.096	0.074	13.216	0.052	0.052	0.000	0.000	0.000	0.000
118	A	127	PHE	0	-0.038	-0.043	13.897	0.036	0.036	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.006	-0.027	14.024	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	129	PHE	0	0.014	-0.002	9.390	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	130	GLU	-1	-0.865	-0.905	12.980	0.393	0.393	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.017	0.016	8.353	-0.065	-0.065	0.000	0.000	0.000	0.000
123	A	132	PRO	0	0.037	0.002	8.628	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	133	MET	0	0.001	-0.016	11.002	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.028	0.009	13.521	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.926	-0.955	8.711	0.543	0.543	0.000	0.000	0.000	0.000
127	A	136	ALA	0	-0.071	-0.034	13.305	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.005	-0.004	16.410	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	138	ILE	0	-0.117	-0.064	17.958	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	139	NME	0	0.056	0.040	18.436	0.022	0.022	0.000	0.000	0.000	0.000
131	A	146	ACE	0	0.001	-0.008	22.714	0.001	0.001	0.000	0.000	0.000	0.000
132	A	147	SER	0	-0.067	-0.043	23.279	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	148	ASN	0	-0.028	-0.020	22.725	0.025	0.025	0.000	0.000	0.000	0.000
134	A	149	VAL	0	0.026	0.021	20.996	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	150	PRO	0	0.044	0.034	24.161	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	151	MET	0	-0.020	-0.018	23.575	0.006	0.006	0.000	0.000	0.000	0.000
137	A	152	TYR	0	-0.006	-0.024	28.498	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	153	LEU	0	-0.020	-0.010	31.061	0.006	0.006	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.058	-0.013	31.500	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	155	ASN	0	0.039	0.015	34.412	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	ARG	1	0.933	0.954	29.970	-0.094	-0.094	0.000	0.000	0.000	0.000
142	A	157	PRO	0	0.008	-0.004	33.651	0.006	0.006	0.000	0.000	0.000	0.000
143	A	158	CYS	0	-0.053	-0.008	30.912	0.005	0.005	0.000	0.000	0.000	0.000
144	A	159	ARG	1	0.882	0.928	30.302	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	160	PRO	0	0.032	0.009	33.552	0.003	0.003	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.018	-0.010	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	162	GLY	0	0.047	0.051	35.385	0.001	0.001	0.000	0.000	0.000	0.000
148	A	163	ARG	1	0.790	0.891	37.074	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	164	LEU	0	0.009	0.034	31.612	0.002	0.002	0.000	0.000	0.000	0.000
150	A	165	LYS	1	0.969	0.963	35.434	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	166	GLY	0	0.057	0.028	35.056	0.001	0.001	0.000	0.000	0.000	0.000
152	A	167	ASN	0	-0.018	0.006	34.255	0.000	0.000	0.000	0.000	0.000	0.000
153	A	168	MET	0	-0.007	-0.007	27.132	0.002	0.002	0.000	0.000	0.000	0.000
154	A	169	VAL	0	-0.006	0.007	28.146	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	170	VAL	0	-0.073	-0.055	26.846	0.009	0.009	0.000	0.000	0.000	0.000
156	A	171	SER	0	0.004	0.023	23.249	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	MET	0	-0.016	-0.004	25.323	0.004	0.004	0.000	0.000	0.000	0.000
158	A	173	ARG	1	0.880	0.926	17.101	-0.280	-0.280	0.000	0.000	0.000	0.000
159	A	174	PRO	0	0.021	0.007	24.234	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	175	ILE	0	-0.004	0.006	21.819	0.008	0.008	0.000	0.000	0.000	0.000
161	A	176	PRO	0	0.058	0.030	23.710	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	177	ALA	0	0.023	-0.006	26.459	0.004	0.004	0.000	0.000	0.000	0.000
163	A	178	SER	0	-0.035	-0.027	26.851	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.920	0.955	21.681	-0.114	-0.114	0.000	0.000	0.000	0.000
165	A	180	VAL	0	0.068	0.042	22.547	0.014	0.014	0.000	0.000	0.000	0.000
166	A	181	ALA	0	0.036	0.018	23.712	0.008	0.008	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.918	-0.948	20.632	0.114	0.114	0.000	0.000	0.000	0.000
168	A	183	ALA	0	0.056	0.018	19.381	0.021	0.021	0.000	0.000	0.000	0.000
169	A	184	ALA	0	-0.050	-0.011	19.545	0.021	0.021	0.000	0.000	0.000	0.000
170	A	185	THR	0	-0.028	-0.030	20.054	0.015	0.015	0.000	0.000	0.000	0.000
171	A	186	ILE	0	-0.076	0.001	14.370	0.001	0.001	0.000	0.000	0.000	0.000
172	A	187	SER	0	-0.004	-0.033	14.908	0.028	0.028	0.000	0.000	0.000	0.000
173	A	188	GLY	0	-0.029	-0.008	15.999	0.011	0.011	0.000	0.000	0.000	0.000
174	A	189	ARG	1	0.885	0.959	12.873	-0.224	-0.224	0.000	0.000	0.000	0.000
175	A	190	NME	0	0.052	0.032	10.601	0.016	0.016	0.000	0.000	0.000	0.000
176	A	196	ACE	0	0.041	0.009	20.307	0.001	0.001	0.000	0.000	0.000	0.000
177	A	197	PRO	0	-0.016	0.000	21.201	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	198	VAL	0	-0.120	-0.047	23.838	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	199	HIS	0	-0.027	-0.013	26.952	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	200	VAL	0	0.009	-0.007	27.223	0.010	0.010	0.000	0.000	0.000	0.000
181	A	201	GLY	0	0.001	0.021	29.836	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	202	ALA	0	0.012	-0.011	32.745	0.001	0.001	0.000	0.000	0.000	0.000
183	A	203	PRO	0	0.090	0.044	33.740	0.001	0.001	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.849	-0.928	35.281	0.064	0.064	0.000	0.000	0.000	0.000
185	A	205	GLN	0	-0.088	-0.043	36.468	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	206	ILE	0	-0.080	-0.035	31.843	0.000	0.000	0.000	0.000	0.000	0.000
187	A	207	GLY	0	-0.042	-0.020	35.829	0.002	0.002	0.000	0.000	0.000	0.000
188	A	208	ILE	0	0.007	0.009	32.791	0.001	0.001	0.000	0.000	0.000	0.000
189	A	209	SER	0	-0.018	-0.028	37.259	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	210	ASP	-1	-0.817	-0.913	38.084	0.059	0.059	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.059	-0.012	32.082	0.002	0.002	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.006	-0.018	33.967	0.005	0.005	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.917	0.960	35.482	-0.065	-0.065	0.000	0.000	0.000	0.000
194	A	214	PRO	0	-0.018	0.003	31.290	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	ASP	-1	-0.823	-0.897	32.501	0.080	0.080	0.000	0.000	0.000	0.000
196	A	216	PHE	0	-0.077	-0.049	28.626	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	217	GLY	0	-0.020	-0.005	30.385	0.005	0.005	0.000	0.000	0.000	0.000
198	A	218	ASP	-1	-0.737	-0.878	28.043	0.125	0.125	0.000	0.000	0.000	0.000
199	A	219	ALA	0	-0.030	-0.025	29.957	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.007	-0.001	26.544	0.003	0.003	0.000	0.000	0.000	0.000
201	A	221	ARG	1	0.876	0.935	29.418	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	222	ILE	0	-0.012	0.016	29.519	0.005	0.005	0.000	0.000	0.000	0.000
203	A	223	GLU	-1	-0.868	-0.947	29.517	0.082	0.082	0.000	0.000	0.000	0.000
204	A	224	PRO	0	-0.042	-0.031	32.222	0.001	0.001	0.000	0.000	0.000	0.000
205	A	225	GLY	0	0.016	0.015	32.269	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	226	GLU	-1	-0.904	-0.937	27.244	0.109	0.109	0.000	0.000	0.000	0.000
207	A	227	VAL	0	-0.026	-0.039	28.397	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	228	PRO	0	-0.005	-0.001	27.870	0.010	0.010	0.000	0.000	0.000	0.000
209	A	229	VAL	0	0.025	0.030	23.659	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	230	PHE	0	0.001	-0.012	25.447	0.009	0.009	0.000	0.000	0.000	0.000
211	A	231	TRP	0	0.032	0.000	19.973	0.002	0.002	0.000	0.000	0.000	0.000
212	A	232	ALA	0	-0.006	0.042	23.086	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	233	CYS	0	0.060	0.007	20.382	0.025	0.025	0.000	0.000	0.000	0.000
214	A	234	GLY	0	0.048	0.002	21.578	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	235	VAL	0	0.026	0.015	23.128	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	236	THR	0	0.058	0.053	26.307	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	237	PRO	0	-0.022	0.009	24.458	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	238	GLN	0	0.060	0.014	25.877	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	239	ALA	0	-0.002	-0.017	28.457	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	240	ALA	0	-0.055	-0.017	30.915	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	241	VAL	0	0.020	-0.005	30.010	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	242	MET	0	-0.025	-0.004	31.688	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	243	ALA	0	-0.024	-0.009	34.240	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	244	SER	0	-0.077	-0.039	36.067	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	245	GLY	0	-0.036	-0.005	37.875	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	246	VAL	0	-0.023	-0.004	33.536	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	247	PRO	0	-0.022	-0.005	36.367	0.001	0.001	0.000	0.000	0.000	0.000
228	A	248	PHE	0	0.018	-0.002	31.779	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	249	ALA	0	0.030	0.013	30.214	0.002	0.002	0.000	0.000	0.000	0.000
230	A	250	ILE	0	0.019	0.036	25.928	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	251	THR	0	0.000	0.021	24.932	0.001	0.001	0.000	0.000	0.000	0.000
232	A	252	HIS	0	0.082	0.077	21.100	0.001	0.001	0.000	0.000	0.000	0.000
233	A	253	ALA	0	0.034	0.011	23.076	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	254	PRO	0	-0.063	-0.038	22.744	0.016	0.016	0.000	0.000	0.000	0.000
235	A	255	GLY	0	0.076	0.032	20.224	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	256	HIS	0	-0.068	-0.030	19.313	0.010	0.010	0.000	0.000	0.000	0.000
237	A	257	MET	0	-0.016	-0.008	15.725	-0.032	-0.032	0.000	0.000	0.000	0.000
238	A	258	PHE	0	0.048	0.021	14.607	0.000	0.000	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.029	-0.014	9.596	0.043	0.043	0.000	0.000	0.000	0.000
240	A	260	THR	0	-0.040	-0.023	9.249	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	261	ASP	-1	-0.800	-0.897	7.516	0.292	0.292	0.000	0.000	0.000	0.000
242	A	262	ILE	0	-0.012	-0.010	6.494	-0.098	-0.098	0.000	0.000	0.000	0.000
243	A	263	PRO	0	0.015	0.024	2.356	0.424	0.313	1.674	-0.893	-0.671	-0.001
244	A	264	ASP	-1	-0.849	-0.946	4.159	0.253	0.151	0.001	-0.017	0.119	0.000
245	A	265	THR	0	-0.121	-0.074	3.911	-0.311	-0.242	0.001	-0.024	-0.047	0.000
246	A	266	ALA	0	-0.031	-0.013	6.503	-0.278	-0.278	0.000	0.000	0.000	0.000
247	A	267	NME	0	-0.021	0.004	8.850	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ACE )