FMO DATABASE

FMODB ID: ZVG1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2775434.047389
FMO2-HF: Nuclear repulsion	2684815.329075
FMO2-HF: Total energy	-90618.718313
FMO2-MP2: Total energy	-90874.260585

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.
-2.876	0.087	0.177	-1.244	-1.897	-0.003

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 : 0.033 / q_NPA : 0.002

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	0.021	-0.008	2.923	-2.180	-0.169	0.051	-0.838	-1.225	0.001
4	A	4	PRO	0	0.032	0.014	6.297	0.419	0.419	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.054	-0.026	9.373	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.032	-0.003	12.405	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.946	0.966	13.741	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.768	0.870	16.279	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.013	0.005	14.538	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.000	0.011	18.357	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.003	0.009	16.824	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.835	0.904	20.083	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.053	0.021	19.977	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.079	-0.074	23.770	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.075	0.032	26.265	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.761	-0.872	28.228	0.035	0.035	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.109	-0.044	22.834	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.064	0.031	23.601	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.038	0.002	25.821	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.080	0.055	27.120	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.979	-0.985	28.902	0.045	0.045	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.895	-0.946	30.099	0.028	0.028	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.072	-0.040	31.678	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.087	-0.062	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.023	0.024	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.024	-0.030	27.556	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.894	26.451	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.002	-0.016	25.744	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.037	0.022	23.502	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.047	-0.012	21.634	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.044	-0.028	20.793	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.729	-0.837	20.956	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.764	0.883	15.777	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.038	-0.033	16.200	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.019	0.021	16.684	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.010	0.003	13.044	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.798	-0.901	11.940	0.075	0.075	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.033	-0.020	12.144	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.833	0.905	13.683	0.182	0.182	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.857	-0.940	7.960	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.041	-0.023	9.428	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.013	0.011	11.035	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.984	-0.980	9.807	-0.511	-0.511	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.072	-0.028	4.976	-0.182	-0.182	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.107	-0.066	9.838	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.003	0.013	11.101	0.048	0.048	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.808	-0.887	13.890	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.015	-0.002	15.180	0.023	0.023	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.026	0.015	18.148	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.000	-0.008	20.041	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.012	0.013	22.578	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.045	0.030	24.433	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.020	-0.017	27.064	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.053	0.013	29.838	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.066	-0.041	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.022	0.023	30.277	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.025	-0.002	32.396	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.015	-0.012	35.235	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.862	0.921	32.882	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.044	0.018	38.762	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.005	0.004	41.485	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.989	0.985	43.316	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.071	0.025	44.705	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.013	45.231	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.924	0.964	47.169	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.044	-0.022	49.238	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.027	0.022	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.059	-0.015	46.510	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.024	0.008	48.752	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.916	0.928	40.129	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.046	0.030	44.243	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.019	0.012	44.282	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.027	0.003	43.504	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.784	-0.883	40.176	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.029	0.005	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.036	-0.014	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.009	0.006	37.266	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.027	0.009	35.705	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.045	0.036	35.498	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.031	0.019	34.960	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.062	-0.045	31.141	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.021	0.007	31.007	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.035	-0.010	32.229	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.020	-0.015	28.358	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.027	0.019	27.663	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.038	-0.018	27.862	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.016	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.037	0.017	21.744	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.892	0.933	23.932	0.038	0.038	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.878	-0.931	25.297	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.001	-0.026	22.589	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.028	-0.017	18.966	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.030	-0.004	21.425	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.756	0.842	23.755	0.037	0.037	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.020	0.019	18.255	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.871	-0.928	18.730	-0.196	-0.196	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.024	-0.008	17.209	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.041	-0.029	19.923	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.047	0.023	21.752	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	LYN	0	0.003	0.006	23.806	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.040	-0.009	26.405	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.007	0.020	28.942	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.016	-0.016	31.091	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.011	-0.001	33.897	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.042	-0.015	36.120	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.066	0.048	37.905	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.003	-0.001	36.533	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.004	-0.020	38.485	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.007	39.432	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.034	0.005	35.284	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.040	-0.041	32.467	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.882	-0.909	31.801	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.023	-0.025	34.123	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.041	-0.073	29.654	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.029	0.005	32.713	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.087	0.044	31.144	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.015	0.014	30.189	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.816	-0.913	30.614	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.002	0.001	27.631	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.007	0.013	26.096	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.783	0.879	25.763	0.051	0.051	0.000	0.000	0.000	0.000
122	A	122	MET	0	0.026	0.011	25.734	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	0.003	21.001	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.946	0.984	21.189	0.090	0.090	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.960	-0.973	22.213	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.910	0.955	14.820	0.306	0.306	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.821	0.931	19.641	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.023	0.011	18.380	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.025	-0.012	21.039	0.009	0.009	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.020	-0.001	23.770	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.019	-0.005	25.517	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.027	-0.027	28.389	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	-0.011	31.151	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.017	0.003	32.787	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.046	0.006	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.025	0.020	36.110	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.075	-0.036	38.851	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.005	-0.001	39.392	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.068	-0.059	41.084	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.019	0.029	36.486	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.029	-0.035	33.393	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.033	-0.006	28.742	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.766	-0.862	27.808	0.037	0.037	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.084	0.032	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.040	-0.006	29.847	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.007	25.702	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	CYS	0	-0.008	0.003	26.858	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.048	0.028	28.517	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.798	0.887	27.668	0.017	0.017	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.046	0.020	25.138	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.002	0.001	25.982	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.814	-0.859	28.587	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.066	-0.038	23.787	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.909	-0.949	25.221	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.033	-0.013	21.562	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.794	-0.897	18.357	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.056	-0.035	17.072	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.001	0.001	20.526	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.007	-0.002	15.333	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.811	0.883	19.526	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.048	0.028	19.744	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.117	-0.067	20.969	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.903	0.937	21.824	-0.066	-0.066	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.013	0.001	23.463	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.792	-0.895	19.019	0.255	0.255	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.044	0.019	19.932	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.060	-0.029	22.431	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.007	-0.004	24.146	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.776	-0.877	28.319	0.093	0.093	0.000	0.000	0.000	0.000
170	A	170	CYS	0	-0.073	-0.030	30.658	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.021	-0.019	29.623	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	LYS	1	0.971	0.980	28.211	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.022	0.014	20.866	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.015	-0.032	25.435	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	LYS	1	0.858	0.943	17.232	-0.269	-0.269	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.023	-0.023	20.736	0.018	0.018	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.021	0.005	23.858	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	185	SER	0	0.046	0.021	26.497	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.027	-0.038	27.068	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.007	-0.001	31.038	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.770	-0.878	29.928	0.082	0.082	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.049	-0.020	29.045	0.001	0.001	0.000	0.000	0.000	0.000
183	A	190	ILE	0	-0.039	-0.022	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.890	-0.940	35.656	0.041	0.041	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.790	0.900	30.820	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.958	-0.967	35.914	0.046	0.046	0.000	0.000	0.000	0.000
187	A	194	LEU	0	-0.028	0.001	29.829	0.003	0.003	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.913	0.960	29.703	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	196	VAL	0	-0.001	-0.006	26.867	0.007	0.007	0.000	0.000	0.000	0.000
190	A	197	MET	0	-0.048	-0.036	26.996	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.802	-0.866	31.179	0.024	0.024	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.096	0.030	33.962	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.032	0.029	35.876	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.036	-0.005	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	PHE	0	0.002	-0.017	28.403	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.027	-0.024	31.991	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.008	0.020	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	205	ALA	0	0.009	-0.010	28.028	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	206	ARG	1	0.937	0.976	29.696	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.920	-0.959	31.689	0.013	0.013	0.000	0.000	0.000	0.000
201	A	208	HIS	0	-0.099	-0.056	30.674	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	209	GLY	0	0.021	0.028	29.001	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	210	MET	0	-0.042	0.002	24.346	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	211	PRO	0	-0.007	0.018	21.527	0.010	0.010	0.000	0.000	0.000	0.000
205	A	212	ILE	0	-0.015	-0.022	22.409	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.872	0.945	13.647	-0.205	-0.205	0.000	0.000	0.000	0.000
207	A	214	VAL	0	-0.057	-0.024	19.956	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.075	0.029	15.786	0.019	0.019	0.000	0.000	0.000	0.000
209	A	216	ASN	0	0.013	-0.004	18.040	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	217	MET	0	0.041	0.016	16.069	0.031	0.031	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.016	-0.001	18.013	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	219	LYS	1	0.756	0.878	15.186	-0.375	-0.375	0.000	0.000	0.000	0.000
213	A	220	PRO	0	0.042	0.018	14.343	0.010	0.010	0.000	0.000	0.000	0.000
214	A	221	GLY	0	0.004	0.016	10.128	0.056	0.056	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.012	0.004	10.203	0.089	0.089	0.000	0.000	0.000	0.000
216	A	223	LEU	0	0.037	0.013	12.183	0.022	0.022	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.899	0.948	3.053	-0.557	0.395	0.126	-0.406	-0.672	-0.004
218	A	225	GLN	0	-0.027	-0.005	8.037	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.051	-0.018	9.249	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	227	VAL	0	0.020	0.003	10.223	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	228	THR	0	-0.069	-0.039	5.650	0.151	0.151	0.000	0.000	0.000	0.000
222	A	229	GLY	0	0.042	0.017	8.244	0.169	0.169	0.000	0.000	0.000	0.000
223	A	230	THR	0	-0.015	-0.018	10.640	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	231	GLU	-1	-0.878	-0.923	13.179	0.301	0.301	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.834	-0.906	12.489	0.394	0.394	0.000	0.000	0.000	0.000
226	A	233	GLY	0	0.034	0.030	14.756	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	234	THR	0	-0.050	-0.034	18.231	0.002	0.002	0.000	0.000	0.000	0.000
228	A	235	THR	0	-0.049	-0.023	19.005	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.033	-0.027	21.124	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	237	CYS	0	-0.012	-0.012	23.572	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	238	GLU	-1	-0.894	-0.946	25.642	0.024	0.024	0.000	0.000	0.000	0.000
232	A	239	GLY	0	-0.016	0.003	28.076	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)