FMO DATABASE

FMODB ID: LZ279

Calculation Name: 3B1O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B1O

Chain ID: B

ChEMBL ID:

UniProt ID: Q2SZE4

Base Structure: X-ray

Registration Date: 2023-09-20

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4137963.293997
FMO2-HF: Nuclear repulsion	4020882.703726
FMO2-HF: Total energy	-117080.590271
FMO2-MP2: Total energy	-117417.670708

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(B:2:ALA)

Summations of interaction energy for fragment #1(B:2:ALA)

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.
-12.837	-6.502	11.022	-7.097	-10.261	-0.04

Interaction energy analysis for fragmet #1(B:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.000

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	B	4	LEU	0	-0.030	-0.018	3.803	-0.711	0.782	-0.015	-0.694	-0.785	0.003
4	B	5	ILE	0	-0.029	-0.017	5.927	0.212	0.212	0.000	0.000	0.000	0.000
5	B	6	CYS	0	-0.008	0.012	8.786	0.003	0.003	0.000	0.000	0.000	0.000
6	B	7	GLY	0	0.055	0.007	11.791	0.038	0.038	0.000	0.000	0.000	0.000
7	B	8	SER	0	0.003	0.008	14.723	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	9	ILE	0	-0.053	-0.019	13.489	0.002	0.002	0.000	0.000	0.000	0.000
9	B	10	ALA	0	-0.004	-0.013	17.493	0.001	0.001	0.000	0.000	0.000	0.000
10	B	11	TYR	0	-0.082	-0.047	20.793	0.002	0.002	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.860	-0.932	23.502	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	13	ASN	0	-0.020	-0.004	26.353	0.001	0.001	0.000	0.000	0.000	0.000
13	B	14	ILE	0	0.002	0.004	28.565	0.001	0.001	0.000	0.000	0.000	0.000
14	B	15	MET	0	-0.038	-0.025	31.629	0.000	0.000	0.000	0.000	0.000	0.000
15	B	16	THR	0	0.032	0.013	35.154	0.001	0.001	0.000	0.000	0.000	0.000
16	B	17	PHE	0	-0.015	-0.012	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	18	GLU	-1	-0.929	-0.974	41.803	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.050	0.014	44.454	0.000	0.000	0.000	0.000	0.000	0.000
19	B	20	ARG	1	0.882	0.956	46.077	0.002	0.002	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.019	-0.010	40.668	0.000	0.000	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.940	0.947	46.856	0.001	0.001	0.000	0.000	0.000	0.000
22	B	23	GLU	-1	-0.943	-0.963	50.124	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	24	HIS	0	-0.027	-0.015	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.048	-0.004	50.294	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	26	LEU	0	-0.007	-0.008	52.407	0.000	0.000	0.000	0.000	0.000	0.000
26	B	27	PRO	0	-0.023	-0.026	55.450	0.000	0.000	0.000	0.000	0.000	0.000
27	B	28	ASP	-1	-0.898	-0.946	56.742	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	29	GLN	0	-0.044	-0.032	58.328	0.001	0.001	0.000	0.000	0.000	0.000
29	B	30	VAL	0	-0.045	-0.018	53.687	0.000	0.000	0.000	0.000	0.000	0.000
30	B	31	HIS	0	0.014	0.008	53.347	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.003	0.020	51.400	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	33	ILE	0	0.004	-0.002	47.160	0.001	0.001	0.000	0.000	0.000	0.000
33	B	34	ASN	0	-0.027	-0.018	47.986	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	35	LEU	0	-0.018	0.016	45.032	0.000	0.000	0.000	0.000	0.000	0.000
35	B	36	SER	0	-0.003	-0.005	44.240	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	37	PHE	0	0.035	0.003	39.560	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	LEU	0	0.000	0.001	41.754	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	39	VAL	0	0.015	0.009	36.502	0.001	0.001	0.000	0.000	0.000	0.000
39	B	40	PRO	0	-0.004	-0.013	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	41	THR	0	-0.026	-0.014	35.340	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	42	MET	0	-0.022	0.004	31.380	0.001	0.001	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.962	0.989	29.097	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	ARG	1	0.888	0.925	25.294	0.030	0.030	0.000	0.000	0.000	0.000
44	B	45	GLU	-1	-0.864	-0.937	24.168	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	46	PHE	0	-0.010	-0.014	19.099	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	47	GLY	0	0.076	0.037	19.692	0.006	0.006	0.000	0.000	0.000	0.000
47	B	48	GLY	0	0.017	0.018	18.265	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	49	CYS	0	-0.006	0.024	16.497	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	50	ALA	0	0.041	0.026	12.043	0.006	0.006	0.000	0.000	0.000	0.000
50	B	51	GLY	0	0.033	0.004	12.170	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	52	ASN	0	-0.031	-0.028	14.013	0.007	0.007	0.000	0.000	0.000	0.000
52	B	53	ILE	0	0.009	0.006	10.722	0.018	0.018	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.019	0.001	9.477	0.023	0.023	0.000	0.000	0.000	0.000
54	B	55	TYR	0	-0.054	-0.057	10.390	0.025	0.025	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.008	-0.007	13.318	0.015	0.015	0.000	0.000	0.000	0.000
56	B	57	LEU	0	-0.018	-0.012	5.576	0.026	0.026	0.000	0.000	0.000	0.000
57	B	58	ASN	0	-0.018	-0.016	9.486	0.058	0.058	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.024	0.000	10.702	0.015	0.015	0.000	0.000	0.000	0.000
59	B	60	LEU	0	-0.036	-0.015	11.170	0.006	0.006	0.000	0.000	0.000	0.000
60	B	61	GLY	0	-0.047	-0.021	10.760	0.031	0.031	0.000	0.000	0.000	0.000
61	B	62	GLY	0	-0.063	-0.032	6.884	0.056	0.056	0.000	0.000	0.000	0.000
62	B	63	ASP	-1	-0.896	-0.937	3.018	-0.770	0.046	0.077	-0.335	-0.558	-0.002
63	B	64	ALA	0	0.010	-0.005	3.281	-1.338	-0.213	0.096	-0.667	-0.554	-0.005
64	B	65	ARG	1	0.906	0.954	2.350	-0.318	-0.189	3.556	-1.144	-2.541	-0.002
65	B	66	MET	0	-0.007	0.007	5.150	-0.074	-0.088	-0.001	-0.002	0.017	0.000
66	B	67	MET	0	-0.011	0.016	8.861	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	68	GLY	0	0.054	0.013	10.729	0.022	0.022	0.000	0.000	0.000	0.000
68	B	69	THR	0	-0.076	-0.062	14.273	-0.010	-0.010	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.015	-0.004	16.974	0.010	0.010	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.017	-0.013	19.631	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	72	ALA	0	-0.027	-0.042	23.211	0.002	0.002	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.043	0.001	24.503	0.002	0.002	0.000	0.000	0.000	0.000
73	B	74	ASP	-1	-0.763	-0.861	25.154	-0.044	-0.044	0.000	0.000	0.000	0.000
74	B	75	ALA	0	0.056	0.037	20.139	0.001	0.001	0.000	0.000	0.000	0.000
75	B	76	GLN	0	-0.019	-0.009	20.564	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	77	PRO	0	0.017	0.009	21.049	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	78	TYR	0	0.056	0.027	15.522	0.003	0.003	0.000	0.000	0.000	0.000
78	B	79	LEU	0	-0.058	-0.033	16.492	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	80	ASP	-1	-0.831	-0.921	16.819	-0.053	-0.053	0.000	0.000	0.000	0.000
80	B	81	ARG	1	0.820	0.924	17.012	0.019	0.019	0.000	0.000	0.000	0.000
81	B	82	MET	0	-0.048	-0.021	12.731	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	83	ASP	-1	-0.801	-0.887	13.477	-0.084	-0.084	0.000	0.000	0.000	0.000
83	B	84	ALA	0	-0.058	-0.028	15.357	0.004	0.004	0.000	0.000	0.000	0.000
84	B	85	LEU	0	-0.070	-0.033	13.742	0.009	0.009	0.000	0.000	0.000	0.000
85	B	86	GLY	0	-0.011	0.011	12.390	0.013	0.013	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.019	-0.013	8.457	0.002	0.002	0.000	0.000	0.000	0.000
87	B	88	SER	0	-0.005	0.001	6.506	-0.022	-0.022	0.000	0.000	0.000	0.000
88	B	89	ARG	1	0.879	0.915	8.602	0.098	0.098	0.000	0.000	0.000	0.000
89	B	90	GLU	-1	-0.981	-0.974	7.848	-0.434	-0.434	0.000	0.000	0.000	0.000
90	B	91	TYR	0	0.034	0.005	5.108	-0.075	-0.075	0.000	0.000	0.000	0.000
91	B	92	VAL	0	0.008	0.012	10.629	0.018	0.018	0.000	0.000	0.000	0.000
92	B	93	ARG	1	0.925	0.981	13.170	0.126	0.126	0.000	0.000	0.000	0.000
93	B	94	VAL	0	0.019	0.008	16.428	0.010	0.010	0.000	0.000	0.000	0.000
94	B	95	LEU	0	-0.046	-0.023	19.657	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.002	-0.021	22.670	0.005	0.005	0.000	0.000	0.000	0.000
96	B	97	ASP	-1	-0.922	-0.970	26.198	-0.054	-0.054	0.000	0.000	0.000	0.000
97	B	98	THR	0	-0.001	0.031	24.876	0.002	0.002	0.000	0.000	0.000	0.000
98	B	99	TYR	0	-0.010	-0.010	26.493	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	100	SER	0	0.019	-0.018	21.999	-0.006	-0.006	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.005	0.022	21.847	0.005	0.005	0.000	0.000	0.000	0.000
101	B	102	GLN	0	-0.061	-0.060	23.414	0.003	0.003	0.000	0.000	0.000	0.000
102	B	103	ALA	0	0.017	0.023	25.985	0.001	0.001	0.000	0.000	0.000	0.000
103	B	104	MET	0	-0.059	-0.028	28.665	0.000	0.000	0.000	0.000	0.000	0.000
104	B	105	ILE	0	0.032	0.014	29.563	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	THR	0	-0.008	0.007	33.491	0.000	0.000	0.000	0.000	0.000	0.000
106	B	107	THR	0	0.014	0.006	36.424	0.001	0.001	0.000	0.000	0.000	0.000
107	B	108	ASP	-1	-0.765	-0.871	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.023	-0.021	42.381	0.001	0.001	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.922	-0.945	44.715	0.001	0.001	0.000	0.000	0.000	0.000
110	B	111	ASN	0	-0.082	-0.044	41.036	0.001	0.001	0.000	0.000	0.000	0.000
111	B	112	ASN	0	-0.080	-0.028	41.160	0.001	0.001	0.000	0.000	0.000	0.000
112	B	113	GLN	0	0.022	-0.011	34.908	0.000	0.000	0.000	0.000	0.000	0.000
113	B	114	ILE	0	-0.025	-0.003	37.803	0.000	0.000	0.000	0.000	0.000	0.000
114	B	115	THR	0	-0.009	-0.012	32.100	0.000	0.000	0.000	0.000	0.000	0.000
115	B	116	ALA	0	-0.011	0.007	33.736	0.000	0.000	0.000	0.000	0.000	0.000
116	B	117	PHE	0	0.016	0.005	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	118	HIS	0	0.016	0.013	28.068	0.002	0.002	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.024	-0.006	25.937	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.019	0.012	24.567	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	121	ALA	0	0.033	0.004	21.338	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	122	MET	0	0.001	0.036	20.224	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	123	MET	0	-0.048	-0.037	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	124	GLN	0	-0.019	-0.005	22.451	0.001	0.001	0.000	0.000	0.000	0.000
124	B	125	SER	0	0.054	0.027	17.177	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	126	HIS	0	0.015	0.002	17.081	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	127	VAL	0	-0.059	-0.019	17.993	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.060	-0.035	13.334	-0.025	-0.025	0.000	0.000	0.000	0.000
128	B	129	HIS	1	0.888	0.952	14.325	0.173	0.173	0.000	0.000	0.000	0.000
129	B	130	ALA	0	0.043	0.010	10.598	-0.033	-0.033	0.000	0.000	0.000	0.000
130	B	131	GLY	0	0.008	0.015	9.716	-0.089	-0.089	0.000	0.000	0.000	0.000
131	B	132	GLU	-1	-0.998	-0.980	11.048	-0.256	-0.256	0.000	0.000	0.000	0.000
132	B	133	ALA	0	0.008	0.004	6.890	-0.005	-0.005	0.000	0.000	0.000	0.000
133	B	134	LYS	1	0.912	0.929	6.346	0.996	0.996	0.000	0.000	0.000	0.000
134	B	135	ASP	-1	-0.999	-0.996	3.651	-4.070	-3.072	0.017	-0.404	-0.611	-0.002
135	B	136	ILE	0	0.010	0.024	2.056	-7.180	-7.393	7.133	-3.096	-3.825	-0.036
136	B	137	LYS	1	0.959	0.976	2.872	-3.843	-2.336	0.141	-0.608	-1.039	0.004
137	B	138	LEU	0	-0.033	-0.004	4.669	-0.487	-0.321	-0.001	-0.025	-0.140	0.000
138	B	139	ALA	0	0.035	0.023	5.777	-0.642	-0.743	-0.001	-0.009	0.111	0.000
139	B	140	ILE	0	-0.049	-0.034	8.421	0.156	0.156	0.000	0.000	0.000	0.000
140	B	141	VAL	0	0.006	0.019	11.525	-0.053	-0.053	0.000	0.000	0.000	0.000
141	B	142	GLY	0	0.063	0.032	14.499	0.029	0.029	0.000	0.000	0.000	0.000
142	B	143	PRO	0	-0.056	-0.040	16.694	-0.011	-0.011	0.000	0.000	0.000	0.000
143	B	144	ASP	-1	-0.785	-0.935	16.446	-0.112	-0.112	0.000	0.000	0.000	0.000
144	B	145	GLY	0	-0.014	0.003	19.487	0.010	0.010	0.000	0.000	0.000	0.000
145	B	146	PHE	0	-0.008	-0.011	21.081	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	147	GLN	0	0.030	-0.007	22.114	0.001	0.001	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.037	0.031	18.601	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	149	MET	0	-0.047	0.013	17.505	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	150	VAL	0	0.033	0.018	18.179	0.000	0.000	0.000	0.000	0.000	0.000
150	B	151	GLN	0	-0.060	-0.032	16.599	0.015	0.015	0.000	0.000	0.000	0.000
151	B	152	HIS	0	0.022	0.000	13.741	-0.005	-0.005	0.000	0.000	0.000	0.000
152	B	153	THR	0	-0.053	-0.023	14.439	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	154	GLU	-1	-0.785	-0.888	16.438	-0.039	-0.039	0.000	0.000	0.000	0.000
154	B	155	GLU	-1	-0.811	-0.929	14.072	-0.194	-0.194	0.000	0.000	0.000	0.000
155	B	156	LEU	0	0.004	0.000	9.283	-0.033	-0.033	0.000	0.000	0.000	0.000
156	B	157	ALA	0	0.027	0.027	12.624	0.019	0.019	0.000	0.000	0.000	0.000
157	B	158	GLN	0	-0.098	-0.041	15.357	0.011	0.011	0.000	0.000	0.000	0.000
158	B	159	ALA	0	-0.020	-0.009	11.104	0.005	0.005	0.000	0.000	0.000	0.000
159	B	160	GLY	0	-0.034	-0.003	11.876	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	161	VAL	0	-0.050	-0.027	7.721	0.064	0.064	0.000	0.000	0.000	0.000
161	B	162	PRO	0	0.018	0.014	8.536	-0.040	-0.040	0.000	0.000	0.000	0.000
162	B	163	PHE	0	0.006	-0.009	9.942	0.002	0.002	0.000	0.000	0.000	0.000
163	B	164	ILE	0	-0.011	-0.006	12.165	0.011	0.011	0.000	0.000	0.000	0.000
164	B	165	PHE	0	0.027	0.013	14.236	-0.036	-0.036	0.000	0.000	0.000	0.000
165	B	166	ASP	-1	-0.834	-0.942	16.732	0.030	0.030	0.000	0.000	0.000	0.000
166	B	167	PRO	0	0.013	0.012	18.630	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	168	GLY	0	0.114	0.051	21.574	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	169	GLN	0	0.017	-0.007	22.698	0.003	0.003	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.010	0.007	23.607	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	171	LEU	0	0.000	0.001	24.694	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	172	PRO	0	-0.056	-0.046	26.447	0.000	0.000	0.000	0.000	0.000	0.000
172	B	173	LEU	0	-0.023	-0.005	26.371	0.000	0.000	0.000	0.000	0.000	0.000
173	B	174	PHE	0	-0.003	0.027	22.268	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	175	ASP	-1	-0.836	-0.899	28.435	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	176	GLY	0	0.037	-0.009	29.909	0.001	0.001	0.000	0.000	0.000	0.000
176	B	177	ALA	0	-0.034	-0.024	30.240	0.002	0.002	0.000	0.000	0.000	0.000
177	B	178	THR	0	0.030	0.011	25.939	0.001	0.001	0.000	0.000	0.000	0.000
178	B	179	LEU	0	0.026	0.044	24.815	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ARG	1	0.877	0.936	25.459	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	181	ARG	1	0.846	0.914	22.640	0.028	0.028	0.000	0.000	0.000	0.000
181	B	182	SER	0	-0.009	-0.047	21.027	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	183	ILE	0	-0.047	-0.019	20.646	0.004	0.004	0.000	0.000	0.000	0.000
183	B	184	GLU	-1	-0.954	-0.978	21.655	0.025	0.025	0.000	0.000	0.000	0.000
184	B	185	LEU	0	-0.074	-0.027	18.639	0.008	0.008	0.000	0.000	0.000	0.000
185	B	186	ALA	0	-0.004	0.024	16.934	0.002	0.002	0.000	0.000	0.000	0.000
186	B	187	THR	0	-0.006	0.005	14.231	0.017	0.017	0.000	0.000	0.000	0.000
187	B	188	TYR	0	0.024	-0.009	12.225	0.040	0.040	0.000	0.000	0.000	0.000
188	B	189	ILE	0	0.032	0.025	17.033	-0.024	-0.024	0.000	0.000	0.000	0.000
189	B	190	ALA	0	-0.040	-0.005	17.880	0.015	0.015	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.024	0.015	19.744	-0.014	-0.014	0.000	0.000	0.000	0.000
191	B	192	ASN	0	0.018	0.024	23.070	0.008	0.008	0.000	0.000	0.000	0.000
192	B	193	ASP	-1	-0.844	-0.955	25.740	0.038	0.038	0.000	0.000	0.000	0.000
193	B	194	TYR	0	-0.002	-0.006	28.962	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	195	GLU	-1	-0.866	-0.954	24.719	0.017	0.017	0.000	0.000	0.000	0.000
195	B	196	ALA	0	0.015	0.015	27.065	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	197	LYS	1	0.874	0.930	28.061	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	198	LEU	0	-0.030	-0.015	30.185	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.022	0.019	25.860	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	200	CYS	0	-0.031	0.015	29.168	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	201	ASP	-1	-0.834	-0.904	31.762	0.016	0.016	0.000	0.000	0.000	0.000
201	B	202	LYS	1	0.777	0.892	30.246	0.000	0.000	0.000	0.000	0.000	0.000
202	B	203	THR	0	-0.081	-0.068	28.470	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	204	GLY	0	0.001	0.005	31.790	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	205	TRP	0	-0.056	-0.020	26.889	0.001	0.001	0.000	0.000	0.000	0.000
205	B	206	SER	0	0.008	-0.017	32.590	0.002	0.002	0.000	0.000	0.000	0.000
206	B	207	GLU	-1	-0.846	-0.961	28.610	0.055	0.055	0.000	0.000	0.000	0.000
207	B	208	ASP	-1	-0.860	-0.919	28.884	0.055	0.055	0.000	0.000	0.000	0.000
208	B	209	GLU	-1	-0.882	-0.931	29.413	0.032	0.032	0.000	0.000	0.000	0.000
209	B	210	ILE	0	0.011	0.013	24.861	0.001	0.001	0.000	0.000	0.000	0.000
210	B	211	ALA	0	0.017	0.009	24.879	0.005	0.005	0.000	0.000	0.000	0.000
211	B	212	SER	0	-0.101	-0.049	24.483	0.007	0.007	0.000	0.000	0.000	0.000
212	B	213	ARG	1	0.860	0.934	24.179	-0.031	-0.031	0.000	0.000	0.000	0.000
213	B	214	VAL	0	-0.021	0.019	19.820	0.000	0.000	0.000	0.000	0.000	0.000
214	B	215	GLN	0	-0.089	-0.062	15.628	0.025	0.025	0.000	0.000	0.000	0.000
215	B	216	ALA	0	-0.018	-0.012	18.390	0.008	0.008	0.000	0.000	0.000	0.000
216	B	217	LEU	0	0.007	0.014	19.901	-0.008	-0.008	0.000	0.000	0.000	0.000
217	B	218	ILE	0	-0.046	-0.030	17.549	0.002	0.002	0.000	0.000	0.000	0.000
218	B	219	ILE	0	0.013	0.015	21.316	-0.011	-0.011	0.000	0.000	0.000	0.000
219	B	220	THR	0	-0.048	-0.038	21.460	0.002	0.002	0.000	0.000	0.000	0.000
220	B	221	ARG	1	0.993	0.984	24.375	-0.063	-0.063	0.000	0.000	0.000	0.000
221	B	222	GLY	0	0.000	0.011	25.938	-0.005	-0.005	0.000	0.000	0.000	0.000
222	B	223	GLU	-1	-0.932	-0.965	26.941	0.039	0.039	0.000	0.000	0.000	0.000
223	B	224	HIS	0	-0.038	-0.022	29.761	0.000	0.000	0.000	0.000	0.000	0.000
224	B	225	GLY	0	-0.028	-0.006	26.745	0.002	0.002	0.000	0.000	0.000	0.000
225	B	226	ALA	0	-0.035	-0.030	23.059	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	227	THR	0	-0.057	-0.020	24.549	0.000	0.000	0.000	0.000	0.000	0.000
227	B	228	ILE	0	0.016	0.008	19.101	0.000	0.000	0.000	0.000	0.000	0.000
228	B	229	ARG	1	0.846	0.926	22.803	-0.063	-0.063	0.000	0.000	0.000	0.000
229	B	230	HIS	0	0.003	-0.023	21.411	0.006	0.006	0.000	0.000	0.000	0.000
230	B	231	ARG	1	0.899	0.944	20.611	-0.142	-0.142	0.000	0.000	0.000	0.000
231	B	232	ASP	-1	-0.885	-0.935	23.989	0.132	0.132	0.000	0.000	0.000	0.000
232	B	233	GLY	0	-0.015	-0.004	26.115	-0.010	-0.010	0.000	0.000	0.000	0.000
233	B	234	THR	0	-0.042	-0.019	25.931	0.005	0.005	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.843	-0.891	22.554	0.129	0.129	0.000	0.000	0.000	0.000
235	B	236	GLN	0	-0.001	-0.017	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
236	B	237	ILE	0	-0.049	-0.008	22.167	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	PRO	0	0.016	0.023	25.395	-0.007	-0.007	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.062	0.019	25.975	0.006	0.006	0.000	0.000	0.000	0.000
239	B	240	VAL	0	-0.008	0.008	23.595	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	241	ARG	1	0.919	0.955	26.855	-0.049	-0.049	0.000	0.000	0.000	0.000
241	B	242	ALA	0	0.038	0.024	28.216	0.002	0.002	0.000	0.000	0.000	0.000
242	B	243	GLU	-1	-0.986	-0.996	28.839	0.039	0.039	0.000	0.000	0.000	0.000
243	B	244	ARG	1	0.922	0.956	29.607	-0.030	-0.030	0.000	0.000	0.000	0.000
244	B	245	VAL	0	0.028	0.013	30.098	0.002	0.002	0.000	0.000	0.000	0.000
245	B	246	ILE	0	-0.080	-0.031	29.780	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.739	-0.876	27.034	0.009	0.009	0.000	0.000	0.000	0.000
247	B	248	PRO	0	0.026	0.018	26.936	0.003	0.003	0.000	0.000	0.000	0.000
248	B	249	THR	0	-0.013	0.006	24.216	0.002	0.002	0.000	0.000	0.000	0.000
249	B	250	GLY	0	0.070	0.022	21.118	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	251	CYS	0	-0.056	-0.018	20.102	0.003	0.003	0.000	0.000	0.000	0.000
251	B	252	GLY	0	0.007	0.009	20.307	0.010	0.010	0.000	0.000	0.000	0.000
252	B	253	ASP	-1	-0.786	-0.907	16.515	0.010	0.010	0.000	0.000	0.000	0.000
253	B	254	ALA	0	0.003	0.002	15.611	0.006	0.006	0.000	0.000	0.000	0.000
254	B	255	PHE	0	-0.019	-0.010	16.034	0.020	0.020	0.000	0.000	0.000	0.000
255	B	256	ARG	1	0.862	0.916	14.040	-0.014	-0.014	0.000	0.000	0.000	0.000
256	B	257	GLY	0	0.026	0.023	11.703	0.025	0.025	0.000	0.000	0.000	0.000
257	B	258	GLY	0	-0.010	-0.018	11.544	0.046	0.046	0.000	0.000	0.000	0.000
258	B	259	LEU	0	-0.005	-0.021	13.293	0.041	0.041	0.000	0.000	0.000	0.000
259	B	260	LEU	0	-0.012	-0.022	8.420	0.059	0.059	0.000	0.000	0.000	0.000
260	B	261	TYR	0	0.005	0.014	8.591	0.197	0.197	0.000	0.000	0.000	0.000
261	B	262	GLY	0	-0.032	-0.039	9.763	0.105	0.105	0.000	0.000	0.000	0.000
262	B	263	ILE	0	-0.025	-0.007	10.305	0.016	0.016	0.000	0.000	0.000	0.000
263	B	264	GLU	-1	-0.939	-0.961	4.012	5.970	6.399	0.020	-0.113	-0.336	0.000
264	B	265	HIS	1	0.836	0.935	7.310	-0.604	-0.604	0.000	0.000	0.000	0.000
265	B	266	GLY	0	0.014	-0.002	10.009	-0.028	-0.028	0.000	0.000	0.000	0.000
266	B	267	PHE	0	-0.065	-0.018	13.523	-0.053	-0.053	0.000	0.000	0.000	0.000
267	B	268	ASP	-1	-0.755	-0.854	15.478	0.230	0.230	0.000	0.000	0.000	0.000
268	B	269	TRP	0	0.075	0.011	15.161	0.004	0.004	0.000	0.000	0.000	0.000
269	B	270	ALA	0	0.024	0.025	19.182	-0.014	-0.014	0.000	0.000	0.000	0.000
270	B	271	THR	0	-0.030	-0.015	18.167	-0.023	-0.023	0.000	0.000	0.000	0.000
271	B	272	ALA	0	0.029	0.016	15.149	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	273	GLY	0	0.042	0.007	16.650	-0.013	-0.013	0.000	0.000	0.000	0.000
273	B	274	ARG	1	0.888	0.923	19.469	-0.141	-0.141	0.000	0.000	0.000	0.000
274	B	275	LEU	0	0.004	0.016	13.573	-0.015	-0.015	0.000	0.000	0.000	0.000
275	B	276	ALA	0	-0.008	0.003	16.922	-0.013	-0.013	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.039	-0.035	17.753	-0.020	-0.020	0.000	0.000	0.000	0.000
277	B	278	LEU	0	-0.012	-0.006	19.807	-0.012	-0.012	0.000	0.000	0.000	0.000
278	B	279	MET	0	0.009	0.013	14.967	-0.012	-0.012	0.000	0.000	0.000	0.000
279	B	280	GLY	0	-0.009	0.001	19.120	-0.013	-0.013	0.000	0.000	0.000	0.000
280	B	281	ALA	0	-0.004	-0.005	21.682	-0.010	-0.010	0.000	0.000	0.000	0.000
281	B	282	LEU	0	-0.042	-0.025	19.764	-0.008	-0.008	0.000	0.000	0.000	0.000
282	B	283	LYS	1	0.825	0.914	20.858	-0.031	-0.031	0.000	0.000	0.000	0.000
283	B	284	ILE	0	0.002	0.008	22.836	-0.006	-0.006	0.000	0.000	0.000	0.000
284	B	285	ALA	0	-0.049	-0.009	26.255	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	286	HIS	0	-0.026	-0.035	25.135	-0.005	-0.005	0.000	0.000	0.000	0.000
286	B	287	GLN	0	0.012	0.009	27.005	0.001	0.001	0.000	0.000	0.000	0.000
287	B	288	GLY	0	0.051	0.043	25.196	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	289	PRO	0	-0.036	-0.007	20.099	0.006	0.006	0.000	0.000	0.000	0.000
289	B	290	GLN	0	-0.032	-0.040	16.747	0.006	0.006	0.000	0.000	0.000	0.000
290	B	291	THR	0	-0.032	-0.030	20.071	-0.003	-0.003	0.000	0.000	0.000	0.000
291	B	292	TYR	0	0.003	0.016	17.348	0.005	0.005	0.000	0.000	0.000	0.000
292	B	293	ALA	0	0.038	0.033	19.817	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	294	PRO	0	-0.029	0.022	18.660	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	295	THR	0	0.052	0.015	18.589	0.007	0.007	0.000	0.000	0.000	0.000
295	B	296	ARG	1	0.942	0.958	13.752	-0.208	-0.208	0.000	0.000	0.000	0.000
296	B	297	ALA	0	-0.017	-0.012	17.564	0.007	0.007	0.000	0.000	0.000	0.000
297	B	298	GLU	-1	-0.899	-0.959	20.852	0.053	0.053	0.000	0.000	0.000	0.000
298	B	299	ILE	0	-0.048	-0.022	16.690	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	300	ASP	-1	-0.840	-0.939	18.096	0.167	0.167	0.000	0.000	0.000	0.000
300	B	301	ALA	0	-0.023	-0.001	20.840	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	302	ARG	1	0.895	0.944	23.335	-0.066	-0.066	0.000	0.000	0.000	0.000
302	B	303	PHE	0	-0.037	-0.001	19.861	0.002	0.002	0.000	0.000	0.000	0.000
303	B	304	GLU	-1	-1.016	-0.994	23.079	0.082	0.082	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:2:ALA)