FMO DATABASE

FMODB ID: 9Y612

Calculation Name: 2GU0-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GU0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PY93

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	305
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4423385.217777
FMO2-HF: Nuclear repulsion	4300322.321035
FMO2-HF: Total energy	-123062.896742
FMO2-MP2: Total energy	-123418.713921

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-1.726	0.49	1.249	-1.533	-1.932	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLU	-1	-0.763	-0.856	3.847	-1.050	-0.184	-0.005	-0.390	-0.471	-0.001
4	A	4	LEU	0	0.043	0.028	7.075	-0.039	-0.039	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.047	0.019	9.440	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.148	-0.046	7.811	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.052	-0.041	5.710	0.044	0.044	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.058	0.035	11.245	0.094	0.094	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.028	0.019	14.377	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.003	-0.011	17.351	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.004	0.010	20.159	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.015	-0.027	23.265	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.012	-0.002	26.176	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.905	-0.933	28.036	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.911	-0.946	29.248	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.887	0.940	25.611	0.046	0.046	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.016	-0.008	20.673	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	0.013	23.048	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.017	-0.031	15.921	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.015	-0.019	18.651	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.044	0.004	16.330	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.011	0.031	13.443	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.007	-0.003	15.421	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	LYS	1	1.063	1.005	16.080	0.141	0.141	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.923	0.984	17.054	0.148	0.148	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.035	0.024	17.919	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.024	0.007	13.386	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.001	-0.008	16.382	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.029	-0.023	18.664	0.022	0.022	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.030	-0.002	14.265	0.027	0.027	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.042	-0.011	13.922	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.059	-0.017	17.980	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.006	0.026	21.543	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.951	0.980	22.327	0.106	0.106	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	-0.001	21.113	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.855	-0.915	23.585	-0.129	-0.129	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.960	0.957	20.548	0.152	0.152	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.877	-0.951	22.550	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.010	-0.005	22.833	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.820	0.895	18.208	0.195	0.195	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.059	0.035	16.881	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.038	0.001	17.732	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.016	-0.027	14.670	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.024	0.002	18.381	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.850	-0.924	20.319	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.042	-0.002	21.153	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.003	0.018	23.625	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.012	-0.027	26.715	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.044	-0.043	22.088	0.007	0.007	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.055	0.036	21.901	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.040	0.017	18.414	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.027	-0.014	16.991	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.009	-0.006	12.340	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.028	0.032	13.311	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.018	-0.010	13.914	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-1.022	-1.003	13.584	-0.412	-0.412	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.026	-0.002	9.344	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.903	0.936	9.826	0.143	0.143	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.041	-0.014	9.199	0.045	0.045	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.779	0.881	3.416	2.140	2.525	0.063	-0.154	-0.294	0.000
61	A	61	PHE	0	-0.009	0.010	6.818	-0.192	-0.192	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.893	0.969	9.527	0.268	0.268	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.053	-0.033	11.255	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.018	-0.005	14.679	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.876	-0.930	16.607	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.931	0.965	10.695	0.343	0.343	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.040	-0.035	6.479	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.042	0.006	6.662	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.000	-0.012	4.667	0.152	0.223	0.000	-0.014	-0.058	0.000
70	A	70	ASP	-1	-0.848	-0.928	7.874	-0.152	-0.152	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.011	-0.027	11.275	0.041	0.041	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.948	-0.973	12.367	-0.169	-0.169	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.059	-0.024	13.230	0.055	0.055	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.912	-0.968	15.286	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.028	-0.023	12.617	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.047	-0.015	10.055	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.016	0.001	12.520	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.915	-0.944	14.675	-0.073	-0.073	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.004	0.005	7.801	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.059	-0.011	12.106	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.018	-0.032	13.521	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.023	0.042	13.075	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.016	-0.011	9.444	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.018	0.019	14.055	0.014	0.014	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.895	-0.941	17.142	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.071	-0.068	15.953	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.012	14.040	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.033	0.019	18.002	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.039	-0.015	21.170	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.077	-0.036	18.738	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.072	-0.022	21.944	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.006	0.012	18.550	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.019	0.001	23.450	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.038	0.009	25.502	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.932	-0.961	25.979	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.883	0.939	25.385	0.032	0.032	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.013	0.008	18.632	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.029	0.004	19.318	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.011	0.006	16.892	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.855	-0.948	15.786	-0.198	-0.198	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.013	0.034	13.902	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.044	0.036	12.487	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.905	0.937	10.692	0.151	0.151	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.049	-0.044	8.982	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.058	-0.017	3.213	-0.299	-0.123	0.041	-0.087	-0.129	0.000
106	A	106	VAL	0	0.065	0.031	4.968	0.485	0.485	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.084	-0.036	3.539	0.657	1.103	0.034	-0.212	-0.268	-0.001
108	A	108	VAL	0	0.018	-0.001	2.415	-0.427	-0.370	1.075	-0.550	-0.581	-0.002
109	A	109	ARG	1	0.959	0.988	4.540	-2.025	-2.011	0.000	-0.032	0.017	0.000
110	A	110	HIS	0	-0.003	0.023	6.894	-0.175	-0.175	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.040	-0.008	7.253	-0.120	-0.120	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.752	-0.894	8.618	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.019	-0.015	10.425	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.004	-0.002	12.279	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.012	0.003	12.428	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.044	-0.017	14.924	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.760	0.853	16.888	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.043	-0.023	16.179	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.928	0.972	19.258	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.868	-0.928	21.282	0.049	0.049	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.008	-0.021	23.258	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.045	-0.014	26.346	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.712	-0.791	21.657	0.086	0.086	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.036	0.002	23.460	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.101	-0.065	18.254	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.017	0.042	21.905	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.039	0.012	23.858	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.040	-0.020	24.962	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.070	0.025	23.015	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.953	0.971	22.425	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.004	-0.002	22.324	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.905	0.956	18.462	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.020	0.002	17.818	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.945	0.971	17.561	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.015	0.008	16.363	0.015	0.015	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.041	0.013	12.654	0.039	0.039	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.015	0.014	12.618	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.020	-0.014	13.275	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.025	0.000	9.793	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.041	-0.029	8.584	0.074	0.074	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.104	-0.059	7.467	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.033	0.021	11.240	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.009	0.002	14.219	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.013	-0.013	15.826	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.955	-0.977	18.208	0.082	0.082	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.035	-0.022	18.096	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.793	-0.903	14.544	0.302	0.302	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.015	-0.008	18.313	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.068	0.007	20.250	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.045	-0.021	21.380	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.035	-0.018	18.088	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.037	0.022	16.359	0.016	0.016	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.795	-0.888	11.447	0.522	0.522	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.054	-0.036	14.376	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.015	-0.013	16.868	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.844	-0.929	19.785	0.128	0.128	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.006	0.011	21.473	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.026	-0.009	23.117	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.071	-0.069	25.572	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.010	-0.004	26.554	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.776	-0.813	28.926	0.086	0.086	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.015	-0.021	30.666	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.070	-0.043	30.146	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.004	-0.025	25.990	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.045	0.008	23.184	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.048	-0.017	22.421	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.011	0.006	18.986	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.930	0.967	18.680	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.093	-0.035	13.162	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.851	-0.921	15.388	0.224	0.224	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.031	-0.042	10.555	0.072	0.072	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.058	-0.023	12.560	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.013	-0.003	15.084	-0.041	-0.041	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.080	-0.016	10.143	0.024	0.024	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.945	0.963	12.595	0.058	0.058	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.052	-0.008	7.563	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.022	3.523	-0.143	0.058	0.041	-0.094	-0.148	0.000
178	A	178	PRO	0	0.014	0.022	7.740	0.217	0.217	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.059	-0.027	8.383	0.079	0.079	0.000	0.000	0.000	0.000
180	A	180	MET	0	0.069	0.022	11.273	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.053	-0.011	12.693	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.861	-0.929	14.460	0.202	0.202	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.856	-0.946	12.920	0.591	0.591	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.036	0.020	17.132	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.808	0.906	12.678	-0.378	-0.378	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.015	0.009	18.357	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.023	0.004	18.790	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.006	0.008	21.711	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.040	0.038	24.240	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.018	26.562	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.890	0.961	23.820	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.031	0.009	27.983	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.900	-0.940	30.874	0.071	0.071	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.032	-0.017	28.690	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.016	0.013	32.902	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.813	-0.914	35.105	0.074	0.074	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.928	0.960	36.245	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.022	-0.004	33.852	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	GLN	0	0.060	0.050	31.225	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.004	-0.007	32.186	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.021	-0.001	34.600	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.066	0.037	25.512	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.008	0.000	30.194	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.053	-0.044	31.256	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	TYR	0	0.054	0.017	28.636	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.020	-0.004	26.143	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.873	0.951	28.834	-0.094	-0.094	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.001	-0.010	31.072	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.032	-0.014	29.221	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.005	0.007	23.696	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.046	0.032	27.021	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.893	0.943	25.294	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	213	PHE	0	-0.034	-0.017	20.516	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.017	-0.004	22.614	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.006	0.016	21.652	0.023	0.023	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.015	0.014	16.579	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.074	0.026	18.552	0.017	0.017	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.040	-0.019	13.324	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.031	0.008	16.348	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.920	0.965	14.263	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.990	0.995	18.770	-0.117	-0.117	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.026	-0.008	14.361	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	223	TRP	0	0.007	-0.003	18.981	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.847	0.937	11.276	-0.585	-0.585	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.010	0.014	17.840	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.013	0.002	16.588	0.021	0.021	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.033	19.082	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	228	HIS	0	0.087	0.030	20.759	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.067	-0.024	21.670	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.061	-0.039	16.185	0.049	0.049	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.001	0.006	18.145	0.027	0.027	0.000	0.000	0.000	0.000
232	A	232	MET	0	0.047	0.022	19.763	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.057	0.048	14.957	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	HIS	0	-0.025	-0.014	13.349	0.051	0.051	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.048	0.012	15.845	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.937	-0.978	16.560	0.204	0.204	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.879	0.943	8.816	-0.855	-0.855	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.011	0.009	14.079	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.788	-0.901	15.952	0.133	0.133	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.934	0.937	13.729	-0.252	-0.252	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.889	0.951	11.023	-0.344	-0.344	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.004	0.006	15.107	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.858	0.956	17.712	-0.140	-0.140	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.084	-0.036	15.508	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.901	17.739	0.086	0.086	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.935	0.966	16.755	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	247	NME	0	-0.049	-0.028	20.019	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	ACE	0	0.010	-0.007	21.121	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	254	TYR	0	-0.043	-0.038	19.504	0.028	0.028	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.887	-0.945	21.513	0.109	0.109	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.857	-0.932	22.719	0.161	0.161	0.000	0.000	0.000	0.000
252	A	257	GLY	0	-0.051	-0.010	23.828	0.004	0.004	0.000	0.000	0.000	0.000
253	A	258	ASP	-1	-0.908	-0.979	25.926	0.089	0.089	0.000	0.000	0.000	0.000
254	A	259	MET	0	-0.018	0.012	26.346	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	260	ALA	0	-0.011	-0.019	28.544	0.005	0.005	0.000	0.000	0.000	0.000
256	A	261	PHE	0	-0.067	-0.039	24.041	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.032	0.008	23.886	0.010	0.010	0.000	0.000	0.000	0.000
258	A	263	HIS	0	-0.037	0.002	24.541	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	264	PRO	0	0.031	-0.004	26.292	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.028	-0.001	27.689	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	TRP	0	-0.001	-0.010	17.501	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.897	0.958	24.521	-0.110	-0.110	0.000	0.000	0.000	0.000
263	A	268	THR	0	0.000	-0.006	26.479	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	CYS	0	-0.025	0.024	23.833	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	270	ILE	0	0.061	0.008	20.298	0.000	0.000	0.000	0.000	0.000	0.000
266	A	271	GLY	0	0.035	0.019	23.783	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	GLN	0	-0.042	-0.040	27.034	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.036	-0.014	21.305	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	274	CYS	0	-0.065	-0.026	23.695	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	GLY	0	-0.010	0.012	25.424	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	276	GLY	0	0.018	0.009	27.497	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	THR	0	-0.066	-0.021	28.377	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	278	THR	0	0.024	0.005	26.270	0.007	0.007	0.000	0.000	0.000	0.000
274	A	279	PHE	0	0.096	0.034	20.897	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	280	GLU	-1	-0.994	-1.007	24.686	0.091	0.091	0.000	0.000	0.000	0.000
276	A	281	VAL	0	-0.032	-0.009	27.387	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.059	0.021	25.983	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	283	LYS	1	0.893	0.955	24.546	-0.119	-0.119	0.000	0.000	0.000	0.000
279	A	284	THR	0	0.058	0.024	25.838	0.004	0.004	0.000	0.000	0.000	0.000
280	A	285	SER	0	-0.062	-0.029	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	286	LEU	0	0.003	0.010	22.799	0.002	0.002	0.000	0.000	0.000	0.000
282	A	287	TYR	0	0.023	0.005	26.957	0.003	0.003	0.000	0.000	0.000	0.000
283	A	288	SER	0	-0.042	-0.018	29.329	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	289	ILE	0	0.013	0.020	30.968	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	290	LYS	1	0.891	0.944	31.963	-0.065	-0.065	0.000	0.000	0.000	0.000
286	A	291	PRO	0	0.041	0.018	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	292	SER	0	0.065	0.042	33.840	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	293	LYS	1	0.986	0.958	36.666	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	294	THR	0	0.051	0.031	38.605	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	295	VAL	0	0.068	0.034	33.335	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.899	0.956	36.715	-0.073	-0.073	0.000	0.000	0.000	0.000
292	A	297	THR	0	0.062	0.040	38.060	0.000	0.000	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.006	0.009	37.561	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	THR	0	-0.061	-0.036	34.434	0.001	0.001	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.011	-0.012	37.299	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.876	0.949	40.463	-0.051	-0.051	0.000	0.000	0.000	0.000
297	A	302	ILE	0	0.003	0.019	35.422	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.936	-0.965	39.102	0.062	0.062	0.000	0.000	0.000	0.000
299	A	304	SER	0	0.012	-0.013	40.124	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	305	ASP	-1	-0.874	-0.944	42.121	0.050	0.050	0.000	0.000	0.000	0.000
301	A	306	LEU	0	-0.050	-0.020	37.593	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.059	-0.015	41.843	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	SER	0	-0.081	-0.061	44.523	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	309	MET	0	-0.004	0.013	44.717	0.001	0.001	0.000	0.000	0.000	0.000
305	A	310	NME	0	-0.009	0.015	45.732	-0.002	-0.002	0.000	0.000	0.000	0.000

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