FMO DATABASE

FMODB ID: 6YR8Z

Calculation Name: 2A1F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A1F

Chain ID: A

ChEMBL ID:

UniProt ID: P43890

Base Structure: X-ray

Registration Date: 2023-09-23

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2774293.282997
FMO2-HF: Nuclear repulsion	2683675.551449
FMO2-HF: Total energy	-90617.731547
FMO2-MP2: Total energy	-90873.282378

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:LEU)

Summations of interaction energy for fragment #1(A:1: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.
-2.708	0.232	0.114	-1.271	-1.783	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.007

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	GLN	0	0.000	-0.031	3.301	-1.864	0.155	0.021	-0.873	-1.167	0.002
4	A	4	PRO	0	0.032	0.014	6.297	0.406	0.406	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.056	-0.022	9.466	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.006	0.004	12.514	0.035	0.035	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.944	0.966	13.822	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.833	0.921	16.353	0.039	0.039	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.011	0.006	14.781	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.011	0.006	18.437	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.001	0.010	17.101	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.803	0.881	20.156	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.055	0.015	19.944	0.015	0.015	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.048	-0.036	23.832	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.068	0.031	26.317	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.826	-0.917	28.268	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.117	-0.054	22.856	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.051	0.023	23.819	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.041	-0.001	25.849	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.083	0.058	27.143	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.957	-0.981	28.967	0.053	0.053	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.897	-0.944	30.115	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.098	-0.050	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.073	-0.056	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.020	0.021	32.188	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.028	-0.026	27.609	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.793	-0.907	26.295	0.038	0.038	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.001	-0.013	25.743	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.056	0.037	23.467	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.059	-0.014	21.629	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.036	-0.032	20.799	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.778	-0.904	20.981	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.832	0.938	16.063	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.031	-0.031	16.195	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.025	0.025	16.694	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.002	12.929	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.848	-0.946	11.942	0.153	0.153	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.018	-0.013	12.161	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.885	0.929	13.554	0.149	0.149	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.863	-0.941	8.121	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.044	-0.026	9.442	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.014	11.060	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.990	-0.982	9.607	-0.474	-0.474	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.091	-0.040	4.977	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.103	-0.066	9.841	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.010	0.010	11.131	0.041	0.041	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.824	-0.906	13.936	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.016	0.002	15.221	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.022	0.012	18.195	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.000	-0.006	20.121	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.001	0.018	22.630	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.035	0.024	24.321	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.012	-0.009	27.115	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.047	0.011	29.895	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.065	-0.044	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.008	0.021	30.302	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.016	0.001	32.435	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.002	0.000	35.269	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.882	0.923	33.022	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.039	0.013	38.815	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.003	0.006	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.988	0.984	43.378	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.064	0.023	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.019	0.015	45.295	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.925	0.965	47.233	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.043	-0.021	49.303	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.020	50.652	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.060	-0.016	46.497	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.031	0.011	48.816	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.988	0.980	40.347	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.037	0.033	44.310	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.017	0.012	44.344	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.025	-0.003	43.559	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.832	-0.918	40.238	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.013	0.002	39.709	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.039	-0.019	40.462	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.005	0.005	37.316	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.013	0.012	35.754	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.046	0.038	35.543	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.029	0.020	34.922	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.066	-0.048	31.177	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.019	0.005	31.042	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.033	-0.009	32.252	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.024	-0.013	28.375	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.023	0.013	27.688	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.042	-0.019	27.877	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.013	0.022	28.318	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.025	0.009	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.920	0.951	23.932	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.903	-0.956	25.286	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.001	0.001	22.540	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.025	-0.021	18.971	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.018	0.001	21.396	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.832	0.914	23.713	0.017	0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.018	0.024	18.166	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.913	-0.946	18.682	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.049	-0.029	17.229	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.034	-0.023	19.895	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.042	0.018	21.748	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYN	0	0.023	0.025	23.806	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.041	-0.012	26.424	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.010	0.020	28.963	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.001	0.000	31.128	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.012	-0.003	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.026	-0.012	36.169	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.022	0.010	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.002	-0.003	36.317	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.052	0.013	38.500	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.010	-0.001	39.437	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.032	0.003	35.237	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.060	-0.049	32.518	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.878	-0.907	32.037	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.033	-0.030	34.143	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.049	-0.074	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.018	-0.004	32.760	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.090	0.048	31.200	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.011	0.014	30.242	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.901	-0.969	30.656	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.001	-0.003	27.612	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.002	0.008	26.149	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.884	0.941	25.802	0.035	0.035	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.035	0.022	25.768	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.007	-0.001	21.024	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.938	0.977	21.218	0.065	0.065	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-1.017	-1.002	22.187	-0.091	-0.091	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.918	0.953	14.922	0.242	0.242	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.864	0.949	19.642	0.077	0.077	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.022	0.010	18.397	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.015	-0.007	21.058	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.021	-0.006	23.798	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.017	-0.003	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.028	-0.027	28.436	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.005	-0.011	31.196	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.006	-0.002	32.848	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.030	-0.003	33.831	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.007	0.009	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.048	-0.019	38.918	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.007	-0.006	39.462	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.069	-0.060	41.184	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.009	0.022	36.627	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.029	-0.044	33.522	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.027	-0.011	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.730	-0.848	28.289	0.066	0.066	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.067	0.016	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.043	-0.006	29.783	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.014	-0.010	25.761	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	CYS	0	0.004	0.010	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.039	0.025	28.609	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.838	0.919	27.702	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.040	0.019	25.218	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.010	0.006	26.066	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.824	-0.879	28.676	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.070	-0.035	23.890	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.962	-0.978	25.291	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.039	-0.016	21.658	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.789	-0.902	18.587	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.062	-0.038	17.178	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.004	0.003	20.629	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.009	0.001	15.401	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.838	0.913	19.621	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.050	0.026	19.808	0.018	0.018	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.125	-0.068	21.049	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.921	0.948	21.895	-0.091	-0.091	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.018	0.002	23.515	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.846	-0.940	20.183	0.267	0.267	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.033	0.004	20.033	0.024	0.024	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.051	-0.023	22.535	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.009	-0.004	24.263	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.802	-0.908	28.426	0.106	0.106	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.070	-0.028	30.754	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.014	-0.013	29.609	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	LYS	1	0.970	0.980	28.229	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.016	0.019	20.954	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.009	-0.017	25.516	0.001	0.001	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.897	0.963	17.476	-0.301	-0.301	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.025	-0.026	20.897	0.019	0.019	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.003	0.013	23.985	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.062	0.037	26.624	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.015	-0.055	26.989	0.002	0.002	0.000	0.000	0.000	0.000
180	A	187	ALA	0	-0.002	-0.004	31.162	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.850	-0.931	29.957	0.099	0.099	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.046	-0.019	29.198	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	ILE	0	-0.042	-0.020	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.882	-0.938	35.777	0.054	0.054	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.840	0.933	31.598	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.953	-0.964	36.032	0.059	0.059	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.038	-0.004	30.190	0.003	0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.918	0.964	29.753	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.008	-0.011	27.009	0.009	0.009	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.028	-0.031	26.763	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.814	-0.870	31.281	0.043	0.043	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.081	0.026	34.066	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.034	0.021	35.984	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.017	0.011	31.290	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	PHE	0	-0.002	-0.010	28.773	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.029	-0.023	32.100	0.002	0.002	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.017	0.022	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	ALA	0	-0.003	-0.020	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.936	0.975	29.808	-0.046	-0.046	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.922	-0.958	31.805	0.030	0.030	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.091	-0.050	30.828	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.029	0.034	29.115	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	210	MET	0	-0.040	0.004	24.390	0.003	0.003	0.000	0.000	0.000	0.000
204	A	211	PRO	0	-0.003	0.025	21.670	0.009	0.009	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.019	-0.018	22.531	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.837	0.926	13.464	-0.298	-0.298	0.000	0.000	0.000	0.000
207	A	214	VAL	0	-0.051	-0.016	20.069	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.074	0.028	15.737	0.020	0.020	0.000	0.000	0.000	0.000
209	A	216	ASN	0	0.020	0.013	18.135	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	217	MET	0	0.034	0.013	16.114	0.032	0.032	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.030	-0.016	18.061	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	219	LYS	1	0.880	0.955	15.435	-0.435	-0.435	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.038	0.015	14.426	0.020	0.020	0.000	0.000	0.000	0.000
214	A	221	GLY	0	0.011	0.022	10.165	0.047	0.047	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.004	0.001	10.269	0.118	0.118	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.040	0.019	12.271	0.035	0.035	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.959	0.988	3.041	-1.130	-0.209	0.093	-0.398	-0.616	-0.004
218	A	225	GLN	0	-0.021	0.001	8.136	0.026	0.026	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.044	-0.013	9.353	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.026	0.003	10.106	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.075	-0.043	5.715	0.168	0.168	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.041	0.017	8.374	0.193	0.193	0.000	0.000	0.000	0.000
223	A	230	THR	0	0.012	0.015	10.770	-0.058	-0.058	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.944	-0.979	13.231	0.348	0.348	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.902	-0.946	12.667	0.449	0.449	0.000	0.000	0.000	0.000
226	A	233	GLY	0	0.024	0.025	14.870	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	234	THR	0	-0.048	-0.026	18.343	0.000	0.000	0.000	0.000	0.000	0.000
228	A	235	THR	0	-0.038	-0.023	19.046	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.035	-0.022	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	237	CYS	0	-0.017	-0.016	23.726	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.889	-0.945	25.767	0.044	0.044	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.024	-0.001	28.204	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:LEU)