FMO DATABASE

FMODB ID: LZVG9

Calculation Name: 5B37-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B37

Chain ID: A

ChEMBL ID:

UniProt ID: W8CV45

Base Structure: X-ray

Registration Date: 2023-06-22

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4880372.84559
FMO2-HF: Nuclear repulsion	4752483.884452
FMO2-HF: Total energy	-127888.961137
FMO2-MP2: Total energy	-128262.770976

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.
-6.006	-1.743	7.551	-2.674	-9.14	-0.011

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 : 0.047 / q_NPA : 0.027

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	GLU	-1	-0.918	-0.964	3.171	-2.297	-0.862	-0.003	-0.119	-1.313	0.001
4	A	6	THR	0	0.000	-0.029	2.663	-1.874	0.244	0.404	-0.880	-1.642	-0.002
5	A	7	VAL	0	0.020	-0.001	2.094	1.181	-0.648	4.730	-0.852	-2.050	-0.008
6	A	8	ARG	1	0.888	0.959	4.886	0.160	0.269	-0.001	-0.013	-0.095	0.000
7	A	9	GLU	-1	-0.947	-0.964	7.811	-0.576	-0.576	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.110	-0.045	7.693	0.041	0.041	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.018	0.024	8.560	0.065	0.065	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.047	-0.016	5.614	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.869	-0.903	7.799	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.038	-0.037	6.911	0.051	0.051	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.001	-0.013	2.834	-1.035	-0.162	0.206	-0.187	-0.891	-0.001
14	A	16	LEU	0	-0.009	0.014	5.046	-0.022	0.060	-0.001	0.000	-0.080	0.000
15	A	17	PHE	0	0.024	0.003	2.406	-0.741	-0.182	0.985	-0.284	-1.260	0.000
16	A	18	CYS	0	-0.057	-0.018	7.599	0.083	0.083	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.037	0.010	11.373	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.014	-0.014	13.940	0.018	0.018	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.939	0.963	17.732	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.006	0.002	20.574	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.038	0.029	20.036	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.970	-0.977	19.290	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.010	0.001	15.845	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.976	0.981	12.135	0.169	0.169	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.015	0.000	11.937	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.012	0.001	6.036	0.005	0.005	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.004	0.011	8.825	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.025	-0.018	7.138	-0.084	-0.084	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.004	-0.018	8.030	0.076	0.076	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.014	0.008	8.683	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.783	-0.867	10.347	-0.162	-0.162	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.080	-0.072	13.468	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.028	-0.018	16.257	0.024	0.024	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.031	-0.022	18.789	0.014	0.014	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.009	0.002	19.971	0.012	0.012	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.017	0.012	18.588	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.033	0.014	14.511	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.009	0.023	16.506	0.009	0.009	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.021	-0.004	15.922	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.064	-0.016	16.981	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.034	0.029	16.087	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.867	0.943	15.497	0.297	0.297	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.003	-0.003	16.165	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.006	0.009	16.686	0.023	0.023	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.000	0.020	16.219	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.030	-0.042	12.825	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.021	-0.018	14.353	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.038	0.021	11.048	0.016	0.016	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.906	-0.968	7.617	-0.229	-0.229	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.937	-0.967	6.486	-0.922	-0.922	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.051	-0.022	7.562	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.037	0.006	9.213	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.031	0.027	2.274	-0.925	-0.208	1.231	-0.321	-1.628	-0.001
54	A	56	LYS	1	1.006	0.992	6.862	0.719	0.719	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.841	-0.905	8.299	-0.330	-0.330	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.036	0.012	7.816	0.036	0.036	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.014	0.005	4.113	-0.155	0.044	0.000	-0.018	-0.181	0.000
58	A	60	ARG	1	0.966	0.983	8.251	0.458	0.458	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.081	-0.040	11.488	0.078	0.078	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.017	-0.015	9.643	0.033	0.033	0.000	0.000	0.000	0.000
61	A	63	ARG	1	1.018	1.019	11.251	0.439	0.439	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.015	-0.008	12.731	0.049	0.049	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.064	-0.035	15.591	0.041	0.041	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.066	0.013	13.794	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.103	-0.060	15.572	0.018	0.018	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.885	0.942	19.293	0.181	0.181	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.010	0.003	19.927	0.017	0.017	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.057	0.035	20.620	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	CYS	0	-0.054	-0.023	22.428	0.016	0.016	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.005	-0.005	24.871	0.010	0.010	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.067	-0.023	25.829	0.010	0.010	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.012	0.003	23.373	0.008	0.008	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.004	0.009	24.074	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.021	-0.032	20.722	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.044	0.035	16.750	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.003	-0.004	14.818	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.000	-0.010	12.288	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.754	0.879	11.743	0.304	0.304	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.006	0.035	11.219	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.027	-0.001	10.208	0.026	0.026	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.014	0.000	12.184	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.043	-0.017	10.336	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.009	-0.006	14.665	0.022	0.022	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.042	0.014	18.440	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.015	-0.013	21.640	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.953	-0.967	23.946	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.071	-0.030	22.596	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.858	0.904	22.748	0.106	0.106	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.026	0.011	24.162	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.777	-0.897	25.077	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.898	-0.972	25.319	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.039	-0.011	19.562	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.000	-0.008	20.545	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.962	0.978	21.724	0.052	0.052	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.068	-0.024	19.796	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.042	-0.076	14.550	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.028	0.007	17.970	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.885	0.927	20.098	0.058	0.058	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.050	-0.019	14.636	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.008	-0.008	15.932	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.912	-0.953	17.236	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.023	-0.008	16.626	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.055	-0.027	12.960	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.044	-0.020	17.067	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.020	0.010	20.529	0.006	0.006	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.885	0.958	13.032	0.146	0.146	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.030	-0.030	14.574	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.011	0.014	16.608	0.015	0.015	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.047	0.024	17.153	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.059	0.011	19.027	0.016	0.016	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.002	0.005	20.461	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.794	-0.919	19.174	-0.224	-0.224	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.006	0.003	20.248	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.014	-0.014	20.956	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.051	0.004	20.602	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.009	-0.017	23.402	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.048	-0.007	26.581	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.879	-0.937	28.778	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.738	-0.810	24.570	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.004	-0.004	23.990	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.922	0.958	25.685	0.065	0.065	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.053	-0.049	26.293	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.035	-0.001	21.141	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.030	-0.031	24.693	0.007	0.007	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.040	0.025	26.663	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.877	-0.950	25.276	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.041	0.011	21.545	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.913	0.949	23.786	0.060	0.060	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.027	0.036	21.315	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.003	-0.006	21.513	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.015	0.006	23.575	0.006	0.006	0.000	0.000	0.000	0.000
132	A	142	PRO	0	0.069	0.033	32.245	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.024	0.016	33.695	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	PRO	0	-0.006	-0.005	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ILE	0	0.086	0.047	33.568	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.053	-0.037	31.142	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.040	-0.042	33.530	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	LEU	0	0.005	0.016	36.602	0.002	0.002	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.062	0.021	33.710	0.002	0.002	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.001	0.001	34.272	0.000	0.000	0.000	0.000	0.000	0.000
141	A	151	PHE	0	-0.017	0.002	35.396	0.001	0.001	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.015	-0.004	36.438	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.050	0.005	34.999	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.020	-0.005	35.832	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.938	0.973	38.855	0.054	0.054	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.010	0.005	36.611	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.006	0.002	36.765	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.032	-0.023	38.290	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.923	-0.946	40.883	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	160	SER	0	0.007	0.003	38.083	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ARG	1	0.793	0.903	40.319	0.058	0.058	0.000	0.000	0.000	0.000
152	A	162	TRP	0	-0.001	-0.021	42.177	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	GLN	0	0.001	0.032	44.601	0.003	0.003	0.000	0.000	0.000	0.000
154	A	164	SER	0	0.024	0.017	46.088	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LYS	1	1.001	0.979	44.840	0.042	0.042	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.780	0.895	47.113	0.036	0.036	0.000	0.000	0.000	0.000
157	A	167	LEU	0	0.032	0.001	43.933	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.846	-0.900	48.052	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	169	GLY	0	0.006	-0.002	51.434	0.001	0.001	0.000	0.000	0.000	0.000
160	A	170	MET	0	-0.047	-0.004	45.816	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.905	0.966	47.848	0.044	0.044	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.015	0.001	41.891	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.009	0.014	41.720	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.020	-0.006	39.569	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.005	-0.005	35.180	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.029	0.013	37.380	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.018	-0.007	38.511	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.064	0.035	37.356	0.002	0.002	0.000	0.000	0.000	0.000
169	A	179	ASN	0	-0.015	-0.026	36.981	0.006	0.006	0.000	0.000	0.000	0.000
170	A	180	VAL	0	0.002	-0.004	33.507	0.003	0.003	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.064	0.029	36.827	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.946	0.974	38.611	0.056	0.056	0.000	0.000	0.000	0.000
173	A	183	ASN	0	-0.021	-0.018	39.959	0.004	0.004	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.038	0.026	37.737	0.002	0.002	0.000	0.000	0.000	0.000
175	A	185	CYS	0	0.021	0.019	40.983	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.952	0.998	44.259	0.052	0.052	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.016	-0.007	42.783	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.007	0.006	41.927	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	HIS	0	-0.012	-0.006	45.814	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.934	-0.986	48.503	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	191	HIS	0	-0.130	-0.060	46.630	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.880	-0.937	49.650	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	193	VAL	0	-0.048	-0.017	46.247	0.000	0.000	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.012	-0.002	49.513	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.009	-0.007	44.774	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.012	0.015	45.779	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.015	-0.013	43.873	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	198	SER	0	0.044	0.019	41.420	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	ASP	-1	-0.880	-0.965	40.026	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.039	-0.015	36.512	0.002	0.002	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.873	-0.916	39.895	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	202	PRO	0	0.017	-0.002	42.511	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.032	-0.027	42.995	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.959	0.977	42.999	0.059	0.059	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.035	0.024	45.454	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	GLU	-1	-0.896	-0.949	46.632	-0.040	-0.040	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.957	-1.000	48.109	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	208	VAL	0	0.016	-0.007	45.106	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.975	1.008	48.532	0.040	0.040	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.924	0.967	51.435	0.041	0.041	0.000	0.000	0.000	0.000
201	A	211	LEU	0	-0.120	-0.061	48.826	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	PHE	0	-0.021	-0.015	46.942	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	GLY	0	0.025	0.045	51.677	0.001	0.001	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.029	-0.005	48.729	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.033	-0.028	50.099	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.049	-0.042	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.009	0.010	44.912	0.002	0.002	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.904	-0.949	45.653	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	219	PRO	0	-0.082	-0.061	40.293	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	THR	0	-0.036	-0.020	40.659	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	221	GLU	-1	-0.834	-0.930	42.112	-0.051	-0.051	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.033	-0.011	39.969	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	TYR	0	-0.024	-0.016	36.281	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	224	SER	0	-0.019	-0.010	40.802	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.001	0.014	44.033	0.002	0.002	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.899	-0.961	44.876	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	227	VAL	0	-0.080	-0.035	43.456	0.002	0.002	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.819	-0.919	44.743	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.077	-0.043	38.915	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	230	PHE	0	0.016	-0.006	35.982	0.001	0.001	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.032	0.003	36.858	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	232	PRO	0	-0.003	0.011	33.299	0.002	0.002	0.000	0.000	0.000	0.000
223	A	233	CYS	0	-0.058	-0.049	33.591	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ALA	0	-0.017	0.008	33.968	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	LEU	0	0.003	-0.015	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	236	GLY	0	0.009	0.015	26.902	0.003	0.003	0.000	0.000	0.000	0.000
227	A	237	GLY	0	-0.035	-0.033	27.365	0.003	0.003	0.000	0.000	0.000	0.000
228	A	238	ILE	0	-0.027	-0.006	28.098	0.006	0.006	0.000	0.000	0.000	0.000
229	A	239	LEU	0	-0.003	0.001	30.237	0.006	0.006	0.000	0.000	0.000	0.000
230	A	240	ASN	0	0.103	0.029	29.685	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.018	-0.029	30.887	0.005	0.005	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.008	0.010	32.828	0.008	0.008	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.010	0.022	34.424	0.007	0.007	0.000	0.000	0.000	0.000
234	A	244	ILE	0	-0.073	-0.058	31.604	0.003	0.003	0.000	0.000	0.000	0.000
235	A	245	PRO	0	-0.078	-0.037	35.519	0.002	0.002	0.000	0.000	0.000	0.000
236	A	246	PHE	0	-0.021	-0.011	38.575	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	LEU	0	-0.019	0.011	36.191	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	GLN	0	0.023	0.029	40.531	0.002	0.002	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.014	0.006	40.553	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	SER	0	0.005	-0.003	40.381	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.010	-0.001	37.924	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	252	ILE	0	0.026	0.013	33.950	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.018	0.016	34.159	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	254	GLY	0	0.047	0.015	33.315	0.005	0.005	0.000	0.000	0.000	0.000
245	A	255	ALA	0	-0.007	-0.017	31.872	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	256	ALA	0	-0.036	0.008	30.159	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	257	ASN	0	0.046	0.024	22.441	0.000	0.000	0.000	0.000	0.000	0.000
248	A	258	ASN	0	-0.016	-0.007	21.283	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	259	GLN	0	-0.033	-0.027	24.838	0.006	0.006	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.018	-0.008	25.894	0.007	0.007	0.000	0.000	0.000	0.000
251	A	261	GLU	-1	-0.900	-0.947	25.248	-0.139	-0.139	0.000	0.000	0.000	0.000
252	A	262	ASN	0	-0.040	-0.025	22.635	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.927	-0.959	18.251	-0.258	-0.258	0.000	0.000	0.000	0.000
254	A	264	GLN	0	0.006	-0.010	21.462	0.000	0.000	0.000	0.000	0.000	0.000
255	A	265	LEU	0	-0.011	-0.001	23.830	0.012	0.012	0.000	0.000	0.000	0.000
256	A	266	HIS	0	0.028	-0.007	26.390	0.008	0.008	0.000	0.000	0.000	0.000
257	A	267	SER	0	0.058	0.035	25.855	0.011	0.011	0.000	0.000	0.000	0.000
258	A	268	GLN	0	0.032	0.019	26.770	0.010	0.010	0.000	0.000	0.000	0.000
259	A	269	MET	0	-0.052	-0.009	30.274	0.009	0.009	0.000	0.000	0.000	0.000
260	A	270	LEU	0	0.030	0.028	31.293	0.006	0.006	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.065	0.033	32.343	0.005	0.005	0.000	0.000	0.000	0.000
262	A	272	LYS	1	0.881	0.937	34.167	0.071	0.071	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.886	0.929	36.025	0.070	0.070	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.053	0.050	37.567	0.004	0.004	0.000	0.000	0.000	0.000
265	A	275	ILE	0	-0.046	-0.007	36.603	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	LEU	0	-0.027	-0.016	35.270	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	277	TYR	0	-0.004	0.001	27.614	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	278	SER	0	0.066	0.028	31.927	0.001	0.001	0.000	0.000	0.000	0.000
269	A	279	PRO	0	-0.010	-0.013	26.312	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	280	ASP	-1	-0.791	-0.882	24.529	-0.162	-0.162	0.000	0.000	0.000	0.000
271	A	281	TYR	0	-0.021	-0.039	23.003	0.004	0.004	0.000	0.000	0.000	0.000
272	A	282	VAL	0	0.014	0.000	24.984	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.033	0.026	27.284	0.007	0.007	0.000	0.000	0.000	0.000
274	A	284	ASN	0	-0.080	-0.051	26.646	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	285	ALA	0	0.038	0.028	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	286	GLY	0	0.034	0.028	27.786	0.001	0.001	0.000	0.000	0.000	0.000
277	A	287	GLY	0	-0.012	-0.003	28.645	0.003	0.003	0.000	0.000	0.000	0.000
278	A	288	LEU	0	-0.009	-0.007	22.724	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	289	ILE	0	0.059	0.014	26.183	0.001	0.001	0.000	0.000	0.000	0.000
280	A	290	ASN	0	0.011	0.040	28.604	0.010	0.010	0.000	0.000	0.000	0.000
281	A	291	VAL	0	0.038	0.012	24.690	0.003	0.003	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.002	-0.023	25.179	0.003	0.003	0.000	0.000	0.000	0.000
283	A	293	ASN	0	-0.056	-0.057	26.932	0.008	0.008	0.000	0.000	0.000	0.000
284	A	294	GLU	-1	-0.963	-0.971	29.163	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	295	MET	0	-0.053	-0.013	23.231	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	ILE	0	-0.047	-0.018	27.825	0.004	0.004	0.000	0.000	0.000	0.000
287	A	297	GLY	0	-0.004	0.020	30.138	0.005	0.005	0.000	0.000	0.000	0.000
288	A	298	TYR	0	-0.077	-0.068	32.657	0.003	0.003	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.857	-0.931	34.688	-0.047	-0.047	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.950	-0.989	36.527	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.891	-0.933	38.548	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	302	LYS	1	0.969	0.976	35.478	0.051	0.051	0.000	0.000	0.000	0.000
293	A	303	ALA	0	0.058	0.026	34.045	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	304	PHE	0	-0.020	-0.023	34.834	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	305	LYS	1	0.825	0.921	37.000	0.049	0.049	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.025	0.006	30.909	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	307	VAL	0	0.015	0.023	32.244	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	308	HIS	0	-0.001	-0.014	33.499	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	ASN	0	0.046	0.026	30.713	0.004	0.004	0.000	0.000	0.000	0.000
300	A	310	ILE	0	-0.054	0.009	30.420	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	311	TYR	0	-0.032	-0.021	32.347	0.000	0.000	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.868	-0.940	34.104	-0.062	-0.062	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.041	-0.051	28.264	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	314	LEU	0	-0.041	-0.014	30.978	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.016	0.017	32.695	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ALA	0	0.059	0.041	31.883	0.002	0.002	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.024	-0.008	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	PHE	0	-0.056	-0.051	31.124	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	319	GLU	-1	-0.934	-0.971	34.323	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	320	ILE	0	0.006	0.010	28.725	0.001	0.001	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.062	-0.028	31.672	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.866	0.922	32.594	0.058	0.058	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.940	-0.947	34.211	-0.054	-0.054	0.000	0.000	0.000	0.000
314	A	324	GLN	0	-0.028	-0.023	28.766	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	325	GLY	0	-0.019	0.011	32.773	0.001	0.001	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.067	-0.031	28.351	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	327	THR	0	0.002	-0.009	26.784	0.002	0.002	0.000	0.000	0.000	0.000
318	A	328	THR	0	0.051	-0.005	28.664	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	329	ASN	0	0.016	0.001	24.264	0.006	0.006	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.917	-0.965	23.932	-0.150	-0.150	0.000	0.000	0.000	0.000
321	A	331	ALA	0	-0.016	-0.002	24.768	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	332	ALA	0	0.011	-0.007	25.073	0.002	0.002	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.870	0.941	19.931	0.180	0.180	0.000	0.000	0.000	0.000
324	A	334	ARG	1	1.022	1.010	21.933	0.101	0.101	0.000	0.000	0.000	0.000
325	A	335	LEU	0	0.022	0.036	24.114	0.004	0.004	0.000	0.000	0.000	0.000
326	A	336	ALA	0	-0.011	-0.024	20.655	0.004	0.004	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.846	-0.909	18.582	-0.175	-0.175	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.888	-0.943	20.956	-0.082	-0.082	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.785	0.902	23.875	0.103	0.103	0.000	0.000	0.000	0.000
330	A	340	ILE	0	-0.018	-0.016	17.524	0.006	0.006	0.000	0.000	0.000	0.000
331	A	341	ASN	0	-0.038	-0.025	20.072	0.001	0.001	0.000	0.000	0.000	0.000
332	A	342	ASN	0	-0.051	-0.006	22.228	0.012	0.012	0.000	0.000	0.000	0.000
333	A	343	SER	0	-0.031	-0.001	22.196	0.009	0.009	0.000	0.000	0.000	0.000

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