FMO DATABASE

FMODB ID: 5NJ4Z

Calculation Name: 2O0Y-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O0Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q0S167

Base Structure: X-ray

Registration Date: 2023-09-27

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2660963.631723
FMO2-HF: Nuclear repulsion	2569354.900871
FMO2-HF: Total energy	-91608.730852
FMO2-MP2: Total energy	-91877.635687

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:17:ALA)

Summations of interaction energy for fragment #1(B:17: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.
-12.181	-8.154	2.795	-2.593	-4.231	0.02

Interaction energy analysis for fragmet #1(B:17:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.011

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	19	VAL	0	0.087	0.028	2.617	-0.412	1.975	0.597	-1.182	-1.803	0.005
4	B	20	ARG	1	0.872	0.947	2.444	-9.228	-7.917	2.188	-1.295	-2.204	0.014
5	B	21	SER	0	-0.015	-0.024	4.180	-2.074	-1.745	0.010	-0.116	-0.224	0.001
6	B	22	VAL	0	0.024	0.020	6.162	-0.396	-0.396	0.000	0.000	0.000	0.000
7	B	23	THR	0	0.010	-0.003	6.913	-0.355	-0.355	0.000	0.000	0.000	0.000
8	B	24	ARG	1	0.910	0.982	5.826	-0.875	-0.875	0.000	0.000	0.000	0.000
9	B	25	VAL	0	-0.017	-0.013	10.045	-0.182	-0.182	0.000	0.000	0.000	0.000
10	B	26	ILE	0	0.027	0.010	11.358	-0.079	-0.079	0.000	0.000	0.000	0.000
11	B	27	ASP	-1	-0.797	-0.910	11.660	0.803	0.803	0.000	0.000	0.000	0.000
12	B	28	LEU	0	-0.086	-0.050	13.351	-0.092	-0.092	0.000	0.000	0.000	0.000
13	B	29	LEU	0	-0.017	-0.021	16.131	-0.053	-0.053	0.000	0.000	0.000	0.000
14	B	30	GLU	-1	-0.904	-0.948	17.139	0.329	0.329	0.000	0.000	0.000	0.000
15	B	31	LEU	0	-0.075	-0.015	18.536	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	32	PHE	0	-0.084	-0.037	19.689	-0.033	-0.033	0.000	0.000	0.000	0.000
17	B	33	ASP	-1	-0.767	-0.871	23.534	0.176	0.176	0.000	0.000	0.000	0.000
18	B	34	ALA	0	0.030	0.007	26.454	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	35	ALA	0	0.000	0.005	29.748	-0.010	-0.010	0.000	0.000	0.000	0.000
20	B	36	HIS	0	-0.141	-0.084	26.531	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	37	PRO	0	0.063	0.043	26.604	0.013	0.013	0.000	0.000	0.000	0.000
22	B	38	THR	0	-0.069	-0.061	26.412	0.003	0.003	0.000	0.000	0.000	0.000
23	B	39	ARG	1	0.871	0.945	22.673	-0.162	-0.162	0.000	0.000	0.000	0.000
24	B	40	SER	0	0.005	-0.024	24.413	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	41	LEU	0	0.023	-0.004	18.870	0.011	0.011	0.000	0.000	0.000	0.000
26	B	42	LYS	1	0.795	0.873	20.919	-0.079	-0.079	0.000	0.000	0.000	0.000
27	B	43	GLU	-1	-0.689	-0.822	22.368	0.131	0.131	0.000	0.000	0.000	0.000
28	B	44	LEU	0	0.024	0.027	18.073	0.019	0.019	0.000	0.000	0.000	0.000
29	B	45	VAL	0	-0.068	-0.033	17.494	0.030	0.030	0.000	0.000	0.000	0.000
30	B	46	GLU	-1	-0.817	-0.895	18.282	0.124	0.124	0.000	0.000	0.000	0.000
31	B	47	GLY	0	0.008	0.012	19.994	0.004	0.004	0.000	0.000	0.000	0.000
32	B	48	THR	0	-0.005	-0.023	14.234	0.026	0.026	0.000	0.000	0.000	0.000
33	B	49	LYS	1	0.881	0.948	15.018	-0.163	-0.163	0.000	0.000	0.000	0.000
34	B	50	LEU	0	-0.005	0.008	10.387	0.010	0.010	0.000	0.000	0.000	0.000
35	B	51	PRO	0	0.012	-0.004	11.923	-0.039	-0.039	0.000	0.000	0.000	0.000
36	B	52	LYS	1	1.057	1.024	14.464	-0.041	-0.041	0.000	0.000	0.000	0.000
37	B	53	THR	0	0.010	0.000	14.903	0.013	0.013	0.000	0.000	0.000	0.000
38	B	54	THR	0	-0.030	-0.013	9.661	-0.039	-0.039	0.000	0.000	0.000	0.000
39	B	55	VAL	0	0.064	0.029	12.296	0.011	0.011	0.000	0.000	0.000	0.000
40	B	56	VAL	0	0.005	0.003	14.570	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	57	ARG	1	0.933	0.973	9.028	0.070	0.070	0.000	0.000	0.000	0.000
42	B	58	LEU	0	-0.015	-0.007	9.084	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	59	VAL	0	0.074	0.033	13.205	0.006	0.006	0.000	0.000	0.000	0.000
44	B	60	ALA	0	0.010	0.017	16.724	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	61	THR	0	-0.037	-0.018	13.363	-0.022	-0.022	0.000	0.000	0.000	0.000
46	B	62	MET	0	-0.003	0.001	14.953	0.012	0.012	0.000	0.000	0.000	0.000
47	B	63	CYS	0	-0.047	-0.016	17.411	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	64	ALA	0	-0.023	-0.003	19.055	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	65	ARG	1	0.832	0.911	17.954	-0.111	-0.111	0.000	0.000	0.000	0.000
50	B	66	SER	0	-0.001	-0.003	20.403	0.006	0.006	0.000	0.000	0.000	0.000
51	B	67	VAL	0	0.003	0.002	17.770	0.003	0.003	0.000	0.000	0.000	0.000
52	B	68	LEU	0	0.015	0.025	18.508	0.011	0.011	0.000	0.000	0.000	0.000
53	B	69	THR	0	-0.019	-0.029	22.008	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	70	SER	0	-0.027	-0.003	24.745	0.003	0.003	0.000	0.000	0.000	0.000
55	B	71	ARG	1	0.879	0.916	26.078	-0.084	-0.084	0.000	0.000	0.000	0.000
56	B	72	ALA	0	0.034	0.009	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	73	ASP	-1	-0.815	-0.858	30.736	0.070	0.070	0.000	0.000	0.000	0.000
58	B	74	GLY	0	0.001	0.002	28.698	0.002	0.002	0.000	0.000	0.000	0.000
59	B	75	SER	0	-0.097	-0.064	26.452	0.008	0.008	0.000	0.000	0.000	0.000
60	B	76	TYR	0	-0.017	-0.023	22.644	-0.008	-0.008	0.000	0.000	0.000	0.000
61	B	77	SER	0	0.039	0.030	25.029	0.002	0.002	0.000	0.000	0.000	0.000
62	B	78	LEU	0	0.039	0.019	21.922	0.001	0.001	0.000	0.000	0.000	0.000
63	B	79	GLY	0	-0.007	-0.002	23.491	-0.014	-0.014	0.000	0.000	0.000	0.000
64	B	80	PRO	0	0.042	-0.009	25.233	0.008	0.008	0.000	0.000	0.000	0.000
65	B	81	GLU	-1	-0.776	-0.844	21.083	0.110	0.110	0.000	0.000	0.000	0.000
66	B	82	MET	0	0.000	-0.006	20.597	0.005	0.005	0.000	0.000	0.000	0.000
67	B	83	LEU	0	0.013	0.002	24.595	0.001	0.001	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.799	0.896	23.423	-0.103	-0.103	0.000	0.000	0.000	0.000
69	B	85	TRP	0	-0.014	-0.017	20.737	0.000	0.000	0.000	0.000	0.000	0.000
70	B	86	VAL	0	0.040	0.036	26.996	0.001	0.001	0.000	0.000	0.000	0.000
71	B	87	ARG	1	0.955	0.975	30.171	-0.066	-0.066	0.000	0.000	0.000	0.000
72	B	88	LEU	0	-0.002	-0.010	26.110	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	89	ALA	0	0.051	0.032	28.240	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	90	GLY	0	0.022	0.013	29.856	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	91	ARG	1	0.876	0.925	33.248	-0.074	-0.074	0.000	0.000	0.000	0.000
76	B	92	THR	0	-0.069	-0.050	30.114	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	93	TRP	0	-0.005	0.019	31.904	0.000	0.000	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.006	-0.003	33.109	-0.007	-0.007	0.000	0.000	0.000	0.000
79	B	95	PRO	0	-0.005	0.008	33.794	0.006	0.006	0.000	0.000	0.000	0.000
80	B	96	PRO	0	0.042	0.026	33.099	0.001	0.001	0.000	0.000	0.000	0.000
81	B	97	GLU	-1	-0.852	-0.934	34.200	0.073	0.073	0.000	0.000	0.000	0.000
82	B	98	GLU	-1	-0.922	-0.958	35.644	0.092	0.092	0.000	0.000	0.000	0.000
83	B	99	VAL	0	0.016	0.009	37.362	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	100	VAL	0	-0.028	-0.019	38.121	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	101	ASP	-1	-0.859	-0.921	39.856	0.067	0.067	0.000	0.000	0.000	0.000
86	B	102	ILE	0	0.005	0.016	41.021	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	103	MET	0	-0.022	-0.013	42.704	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	104	ARG	1	0.812	0.877	40.762	-0.068	-0.068	0.000	0.000	0.000	0.000
89	B	105	GLN	0	-0.060	-0.038	46.318	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	106	LEU	0	0.059	0.044	47.989	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	107	SER	0	-0.033	-0.021	49.240	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	108	ALA	0	-0.074	-0.036	50.736	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	109	ASP	-1	-0.857	-0.909	51.730	0.043	0.043	0.000	0.000	0.000	0.000
94	B	110	THR	0	-0.058	-0.048	53.281	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	111	GLY	0	-0.011	-0.007	54.978	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	112	GLU	-1	-0.758	-0.818	54.655	0.034	0.034	0.000	0.000	0.000	0.000
97	B	113	THR	0	-0.025	-0.019	50.250	0.001	0.001	0.000	0.000	0.000	0.000
98	B	114	VAL	0	0.017	0.023	46.915	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	115	ASN	0	-0.059	-0.034	46.903	0.001	0.001	0.000	0.000	0.000	0.000
100	B	116	LEU	0	0.059	0.035	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	117	TYR	0	-0.001	-0.024	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	118	ILE	0	0.075	0.038	38.889	0.002	0.002	0.000	0.000	0.000	0.000
103	B	119	ARG	1	0.953	0.969	42.638	-0.063	-0.063	0.000	0.000	0.000	0.000
104	B	120	GLN	0	-0.042	-0.024	38.736	0.001	0.001	0.000	0.000	0.000	0.000
105	B	121	GLY	0	0.007	0.008	42.795	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	122	LEU	0	0.054	0.022	44.689	0.001	0.001	0.000	0.000	0.000	0.000
107	B	123	SER	0	0.004	0.003	46.650	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	124	ARG	1	0.878	0.947	46.375	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	125	VAL	0	-0.018	0.000	42.614	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	126	VAL	0	0.009	0.017	44.200	0.003	0.003	0.000	0.000	0.000	0.000
111	B	127	VAL	0	0.003	-0.010	39.346	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	128	ALA	0	0.024	0.018	40.003	0.003	0.003	0.000	0.000	0.000	0.000
113	B	129	GLN	0	-0.072	-0.061	42.008	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	130	CYS	0	-0.027	0.010	44.902	0.002	0.002	0.000	0.000	0.000	0.000
115	B	131	GLU	-1	-0.819	-0.886	46.992	0.040	0.040	0.000	0.000	0.000	0.000
116	B	132	SER	0	0.017	0.011	50.389	0.000	0.000	0.000	0.000	0.000	0.000
117	B	133	THR	0	-0.014	-0.026	53.264	0.000	0.000	0.000	0.000	0.000	0.000
118	B	134	ALA	0	-0.029	0.007	55.515	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	135	THR	0	0.004	-0.019	57.957	0.001	0.001	0.000	0.000	0.000	0.000
120	B	136	VAL	0	-0.003	0.015	60.266	0.000	0.000	0.000	0.000	0.000	0.000
121	B	137	ARG	1	0.848	0.896	53.046	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	138	SER	0	0.001	0.012	52.979	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	139	VAL	0	0.034	0.017	52.310	0.001	0.001	0.000	0.000	0.000	0.000
124	B	140	ILE	0	-0.032	-0.006	49.413	0.000	0.000	0.000	0.000	0.000	0.000
125	B	141	PRO	0	0.038	0.032	48.452	0.002	0.002	0.000	0.000	0.000	0.000
126	B	142	LEU	0	0.025	0.004	42.465	0.001	0.001	0.000	0.000	0.000	0.000
127	B	143	GLY	0	-0.044	-0.029	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	144	VAL	0	-0.046	-0.018	43.597	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	145	PRO	0	-0.034	-0.009	45.923	0.001	0.001	0.000	0.000	0.000	0.000
130	B	146	TYR	0	0.017	-0.001	47.712	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	147	PRO	0	0.055	0.034	50.170	0.002	0.002	0.000	0.000	0.000	0.000
132	B	148	LEU	0	-0.024	-0.016	48.012	0.001	0.001	0.000	0.000	0.000	0.000
133	B	149	TRP	0	0.007	0.006	52.110	0.000	0.000	0.000	0.000	0.000	0.000
134	B	150	ALA	0	-0.008	0.011	55.532	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	151	GLY	0	-0.024	-0.029	55.170	0.001	0.001	0.000	0.000	0.000	0.000
136	B	152	ALA	0	-0.026	-0.011	54.305	0.001	0.001	0.000	0.000	0.000	0.000
137	B	153	ALA	0	0.042	0.014	49.164	0.001	0.001	0.000	0.000	0.000	0.000
138	B	154	GLY	0	-0.001	0.001	49.884	0.002	0.002	0.000	0.000	0.000	0.000
139	B	155	LYS	1	0.857	0.881	50.884	-0.036	-0.036	0.000	0.000	0.000	0.000
140	B	156	ILE	0	0.006	0.018	47.623	0.000	0.000	0.000	0.000	0.000	0.000
141	B	157	LEU	0	-0.023	-0.022	44.554	0.002	0.002	0.000	0.000	0.000	0.000
142	B	158	LEU	0	-0.023	-0.010	46.891	0.002	0.002	0.000	0.000	0.000	0.000
143	B	159	LEU	0	-0.028	-0.003	48.030	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	160	ALA	0	-0.032	-0.015	43.599	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	ALA	0	-0.050	-0.018	45.183	0.002	0.002	0.000	0.000	0.000	0.000
146	B	162	PRO	0	0.041	0.018	47.206	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	163	GLU	-1	-0.885	-0.957	45.962	0.052	0.052	0.000	0.000	0.000	0.000
148	B	164	LEU	0	-0.038	-0.024	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	165	ILE	0	-0.019	0.004	50.320	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	166	ASP	-1	-0.805	-0.897	53.581	0.034	0.034	0.000	0.000	0.000	0.000
151	B	167	ASP	-1	-0.911	-0.947	51.429	0.037	0.037	0.000	0.000	0.000	0.000
152	B	168	VAL	0	-0.064	-0.043	51.267	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	169	ALA	0	0.005	-0.001	53.935	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	170	ALA	0	-0.042	-0.012	56.940	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	171	ASP	-1	-0.932	-0.955	54.600	0.035	0.035	0.000	0.000	0.000	0.000
156	B	172	SER	0	-0.042	-0.018	56.848	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	173	PRO	0	-0.044	-0.026	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	174	HIS	0	-0.077	-0.041	61.129	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	175	GLY	0	0.037	0.028	64.178	0.000	0.000	0.000	0.000	0.000	0.000
160	B	176	PRO	0	0.002	-0.022	64.440	0.001	0.001	0.000	0.000	0.000	0.000
161	B	177	GLU	-1	-0.889	-0.946	64.416	0.026	0.026	0.000	0.000	0.000	0.000
162	B	178	PHE	0	0.032	0.018	58.959	0.001	0.001	0.000	0.000	0.000	0.000
163	B	179	ALA	0	-0.016	-0.009	59.379	0.001	0.001	0.000	0.000	0.000	0.000
164	B	180	ASP	-1	-0.861	-0.941	59.562	0.031	0.031	0.000	0.000	0.000	0.000
165	B	181	GLN	0	-0.022	0.000	61.440	0.001	0.001	0.000	0.000	0.000	0.000
166	B	182	LEU	0	-0.033	-0.011	55.345	0.001	0.001	0.000	0.000	0.000	0.000
167	B	183	ARG	1	0.831	0.882	55.984	-0.033	-0.033	0.000	0.000	0.000	0.000
168	B	184	GLU	-1	-0.937	-0.955	57.445	0.031	0.031	0.000	0.000	0.000	0.000
169	B	185	LYN	0	0.081	0.071	58.772	0.001	0.001	0.000	0.000	0.000	0.000
170	B	186	VAL	0	-0.084	-0.048	52.614	0.001	0.001	0.000	0.000	0.000	0.000
171	B	187	GLU	-1	-0.829	-0.908	54.653	0.043	0.043	0.000	0.000	0.000	0.000
172	B	188	ASP	-1	-0.867	-0.918	56.351	0.035	0.035	0.000	0.000	0.000	0.000
173	B	189	GLY	0	-0.082	-0.057	54.766	0.000	0.000	0.000	0.000	0.000	0.000
174	B	190	ARG	1	0.787	0.881	49.614	-0.046	-0.046	0.000	0.000	0.000	0.000
175	B	191	GLU	-1	-0.984	-0.977	53.393	0.037	0.037	0.000	0.000	0.000	0.000
176	B	192	ARG	1	0.825	0.918	56.001	-0.038	-0.038	0.000	0.000	0.000	0.000
177	B	193	GLY	0	0.002	0.005	52.310	0.000	0.000	0.000	0.000	0.000	0.000
178	B	194	TYR	0	-0.010	-0.022	51.774	0.002	0.002	0.000	0.000	0.000	0.000
179	B	195	GLN	0	-0.013	0.006	53.678	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	196	LEU	0	0.009	0.002	55.539	0.001	0.001	0.000	0.000	0.000	0.000
181	B	197	VAL	0	-0.021	0.007	57.720	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	198	HIS	0	0.058	0.023	60.097	0.000	0.000	0.000	0.000	0.000	0.000
183	B	199	GLY	0	-0.035	-0.014	62.358	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	200	GLU	-1	-0.806	-0.876	58.731	0.035	0.035	0.000	0.000	0.000	0.000
185	B	201	ARG	1	0.827	0.906	55.236	-0.037	-0.037	0.000	0.000	0.000	0.000
186	B	202	GLU	-1	-0.810	-0.898	58.645	0.033	0.033	0.000	0.000	0.000	0.000
187	B	203	LEU	0	0.036	0.017	62.083	0.000	0.000	0.000	0.000	0.000	0.000
188	B	204	GLY	0	0.008	0.007	64.425	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	SER	0	-0.056	-0.011	59.180	0.001	0.001	0.000	0.000	0.000	0.000
190	B	206	SER	0	0.035	-0.011	59.699	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	207	GLY	0	-0.036	-0.015	55.982	0.001	0.001	0.000	0.000	0.000	0.000
192	B	208	LEU	0	0.005	0.014	53.879	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	209	SER	0	-0.064	-0.048	49.880	0.002	0.002	0.000	0.000	0.000	0.000
194	B	210	PHE	0	0.120	0.047	48.638	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	211	PRO	0	-0.011	0.000	46.046	0.002	0.002	0.000	0.000	0.000	0.000
196	B	212	LEU	0	-0.022	0.005	41.562	0.000	0.000	0.000	0.000	0.000	0.000
197	B	213	VAL	0	0.002	-0.005	41.107	0.000	0.000	0.000	0.000	0.000	0.000
198	B	214	ASP	-1	-0.762	-0.861	35.948	0.093	0.093	0.000	0.000	0.000	0.000
199	B	215	SER	0	-0.001	-0.031	34.612	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	216	HIS	0	-0.115	-0.043	36.844	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	217	GLY	0	0.032	0.021	38.701	-0.004	-0.004	0.000	0.000	0.000	0.000
202	B	218	THR	0	-0.078	-0.057	38.964	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	219	VAL	0	-0.034	-0.011	41.029	0.003	0.003	0.000	0.000	0.000	0.000
204	B	220	VAL	0	-0.016	-0.005	37.541	0.000	0.000	0.000	0.000	0.000	0.000
205	B	221	ALA	0	-0.030	-0.020	40.630	0.000	0.000	0.000	0.000	0.000	0.000
206	B	222	ALA	0	0.002	0.007	42.679	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	223	LEU	0	0.037	0.031	44.873	0.000	0.000	0.000	0.000	0.000	0.000
208	B	224	THR	0	-0.037	-0.025	46.763	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	225	LEU	0	0.042	0.049	49.981	0.000	0.000	0.000	0.000	0.000	0.000
210	B	226	GLY	0	-0.023	-0.021	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	227	GLY	0	-0.016	-0.015	55.137	0.000	0.000	0.000	0.000	0.000	0.000
212	B	228	PRO	0	-0.021	-0.004	58.136	0.000	0.000	0.000	0.000	0.000	0.000
213	B	229	THR	0	0.040	0.000	61.897	0.000	0.000	0.000	0.000	0.000	0.000
214	B	230	GLY	0	-0.039	-0.020	63.842	0.000	0.000	0.000	0.000	0.000	0.000
215	B	231	ARG	1	0.732	0.826	58.580	-0.034	-0.034	0.000	0.000	0.000	0.000
216	B	232	PHE	0	-0.022	-0.003	56.591	0.001	0.001	0.000	0.000	0.000	0.000
217	B	233	THR	0	-0.003	-0.039	62.452	0.000	0.000	0.000	0.000	0.000	0.000
218	B	234	GLU	-1	-0.902	-0.944	64.524	0.029	0.029	0.000	0.000	0.000	0.000
219	B	235	ASP	-1	-0.875	-0.926	65.884	0.028	0.028	0.000	0.000	0.000	0.000
220	B	236	ARG	1	0.835	0.922	60.152	-0.032	-0.032	0.000	0.000	0.000	0.000
221	B	237	THR	0	-0.018	-0.022	60.323	0.001	0.001	0.000	0.000	0.000	0.000
222	B	238	PRO	0	0.030	0.027	59.437	0.002	0.002	0.000	0.000	0.000	0.000
223	B	239	HIS	0	0.053	0.039	57.034	0.001	0.001	0.000	0.000	0.000	0.000
224	B	240	TYR	0	-0.025	-0.032	56.210	0.001	0.001	0.000	0.000	0.000	0.000
225	B	241	ILE	0	-0.035	-0.022	54.778	0.002	0.002	0.000	0.000	0.000	0.000
226	B	242	GLU	-1	-0.966	-0.968	54.137	0.041	0.041	0.000	0.000	0.000	0.000
227	B	243	CYS	0	0.000	-0.009	52.523	0.002	0.002	0.000	0.000	0.000	0.000
228	B	244	THR	0	-0.037	-0.050	50.167	0.002	0.002	0.000	0.000	0.000	0.000
229	B	245	ARG	1	0.898	0.963	49.342	-0.045	-0.045	0.000	0.000	0.000	0.000
230	B	246	ALA	0	0.039	0.023	48.756	0.002	0.002	0.000	0.000	0.000	0.000
231	B	247	ALA	0	0.047	0.025	46.201	0.003	0.003	0.000	0.000	0.000	0.000
232	B	248	ALA	0	0.007	-0.018	44.625	0.004	0.004	0.000	0.000	0.000	0.000
233	B	249	GLU	-1	-0.923	-0.958	43.813	0.059	0.059	0.000	0.000	0.000	0.000
234	B	250	GLU	-1	-0.931	-0.969	42.674	0.066	0.066	0.000	0.000	0.000	0.000
235	B	251	ILE	0	-0.011	-0.015	39.789	0.005	0.005	0.000	0.000	0.000	0.000
236	B	252	SER	0	-0.049	-0.033	38.955	0.005	0.005	0.000	0.000	0.000	0.000
237	B	253	ALA	0	-0.077	-0.028	38.504	0.005	0.005	0.000	0.000	0.000	0.000
238	B	254	ILE	0	-0.052	-0.010	35.162	0.006	0.006	0.000	0.000	0.000	0.000
239	B	255	GLY	0	0.046	0.034	34.512	0.008	0.008	0.000	0.000	0.000	0.000
240	B	256	LEU	0	-0.035	-0.036	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	257	PRO	0	0.078	0.036	29.373	0.001	0.001	0.000	0.000	0.000	0.000
242	B	258	GLY	0	-0.048	-0.015	30.993	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	259	LEU	0	-0.083	-0.039	31.773	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	260	ASP	-1	-0.933	-0.968	32.029	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:ALA)