FMO DATABASE

FMODB ID: LN389

Calculation Name: 3B5O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B5O

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWS1

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:

Apendix: None

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2793210.029426
FMO2-HF: Nuclear repulsion	2704072.109942
FMO2-HF: Total energy	-89137.919483
FMO2-MP2: Total energy	-89398.977361

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
1.53	6.065	1.053	-2.28	-3.309	0.005

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.095 / q_NPA : 0.047

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	2	GLU	-1	-0.861	-0.935	3.817	-4.371	-2.312	0.001	-1.021	-1.039	0.003
4	A	3	PHE	0	0.066	0.036	2.842	0.281	1.175	0.174	-0.367	-0.702	0.002
5	A	4	ASN	0	-0.022	-0.014	3.508	1.373	2.252	0.023	-0.311	-0.591	-0.001
6	A	5	HIS	0	-0.004	-0.003	5.168	0.994	1.100	-0.001	-0.009	-0.096	0.000
7	A	6	LEU	0	-0.003	0.018	7.653	0.541	0.541	0.000	0.000	0.000	0.000
8	A	7	THR	0	0.035	0.005	6.752	0.456	0.456	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.885	0.957	9.135	1.034	1.034	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.007	-0.015	11.150	0.211	0.211	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.008	0.003	11.538	0.142	0.142	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.010	-0.029	12.118	0.192	0.192	0.000	0.000	0.000	0.000
13	A	12	GLN	0	-0.018	0.003	15.216	0.071	0.071	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.025	-0.006	16.917	0.055	0.055	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.009	0.002	18.220	0.049	0.049	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.025	-0.021	19.551	0.039	0.039	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.101	-0.037	20.524	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	ASP	-1	-0.892	-0.951	22.902	-0.316	-0.316	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.101	-0.074	22.249	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.058	0.027	25.575	0.003	0.003	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.031	-0.012	27.294	0.011	0.011	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.026	0.009	23.937	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.024	-0.015	25.830	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	ILE	0	0.025	-0.004	28.020	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.014	-0.013	30.215	0.012	0.012	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.901	-0.931	30.519	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.018	0.022	29.949	0.011	0.011	0.000	0.000	0.000	0.000
28	A	27	PRO	0	-0.004	-0.014	32.013	0.007	0.007	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.041	0.012	34.494	0.007	0.007	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.018	-0.014	33.320	0.007	0.007	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.084	-0.051	35.753	0.008	0.008	0.000	0.000	0.000	0.000
32	A	31	MET	0	-0.065	-0.008	38.098	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.009	-0.007	37.444	0.005	0.005	0.000	0.000	0.000	0.000
34	A	33	SER	0	-0.061	-0.029	41.428	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.014	-0.012	43.160	0.004	0.004	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.024	0.021	42.933	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	SER	0	0.040	0.013	44.970	0.002	0.002	0.000	0.000	0.000	0.000
38	A	37	PHE	0	0.061	0.014	44.874	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.013	0.000	44.330	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.007	0.018	43.521	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.053	0.021	38.787	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	ALA	0	0.028	0.016	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.050	-0.040	40.379	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.000	-0.006	35.601	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	MET	0	0.010	0.015	33.832	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.039	-0.028	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	46	GLN	0	0.047	0.033	36.050	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	TYR	0	-0.045	-0.047	27.450	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.021	-0.022	31.778	0.000	0.000	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.030	-0.024	32.617	0.005	0.005	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.008	-0.002	24.663	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	PRO	0	0.043	0.023	27.153	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.895	0.971	27.902	0.037	0.037	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.930	-0.987	29.131	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.003	0.005	23.162	0.001	0.001	0.000	0.000	0.000	0.000
56	A	55	VAL	0	0.027	0.043	24.140	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.009	0.003	25.027	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	PHE	0	0.001	-0.014	23.471	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	THR	0	0.043	0.008	19.493	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.745	-0.830	21.053	0.075	0.075	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.062	-0.027	23.192	0.015	0.015	0.000	0.000	0.000	0.000
62	A	61	ALA	0	0.023	0.011	17.951	0.007	0.007	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.851	0.913	18.584	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.817	0.887	19.785	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	64	LYS	1	0.826	0.930	18.900	0.065	0.065	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.023	0.011	15.566	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.022	-0.018	16.879	0.039	0.039	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.056	-0.018	19.390	0.019	0.019	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.029	-0.004	15.936	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	69	GLY	0	-0.012	-0.004	16.249	0.027	0.027	0.000	0.000	0.000	0.000
71	A	70	TRP	0	0.000	-0.005	11.199	0.098	0.098	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.005	-0.026	14.131	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.019	0.006	12.935	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.022	0.019	10.926	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.010	-0.008	13.448	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.086	-0.058	16.297	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	76	GLU	-1	-0.833	-0.922	13.038	0.174	0.174	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.026	-0.011	15.668	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	78	GLN	0	-0.068	-0.051	17.858	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	79	GLU	-1	-0.854	-0.903	18.515	0.243	0.243	0.000	0.000	0.000	0.000
81	A	80	ASN	0	-0.057	-0.033	16.328	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.017	-0.004	20.304	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.859	-0.931	23.404	0.094	0.094	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.835	-0.885	22.554	0.038	0.038	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.855	-0.922	23.206	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	85	MET	0	-0.071	-0.051	25.836	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.033	0.019	27.929	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.091	-0.031	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.034	-0.040	24.537	0.004	0.004	0.000	0.000	0.000	0.000
90	A	89	THR	0	-0.043	-0.031	27.871	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.022	-0.016	30.899	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.030	-0.014	32.004	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.053	-0.016	33.260	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	93	SER	0	0.025	0.023	30.501	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	HIS	0	0.103	0.024	24.627	0.004	0.004	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.018	0.007	29.813	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	THR	0	-0.026	-0.013	31.868	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	LEU	0	0.004	0.016	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	LEU	0	0.022	0.019	31.492	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.036	-0.029	34.282	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.851	-0.938	37.190	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.014	0.015	37.600	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.005	-0.017	36.127	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	GLU	-1	-0.819	-0.903	39.778	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-1.000	-1.002	42.185	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.005	-0.006	42.220	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.063	-0.029	40.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.023	0.004	44.600	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	VAL	0	-0.068	-0.027	41.512	0.000	0.000	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.012	0.004	42.405	0.001	0.001	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.033	0.016	37.317	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.787	0.909	38.777	0.016	0.016	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.083	-0.051	40.325	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.027	0.014	38.787	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.056	-0.027	39.264	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	PRO	0	0.011	-0.004	36.174	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	SER	0	-0.017	-0.021	38.151	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.011	-0.015	38.332	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.029	0.016	35.646	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.031	0.005	33.215	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.026	-0.010	33.522	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.819	0.885	33.163	0.110	0.110	0.000	0.000	0.000	0.000
123	A	122	LEU	0	0.013	0.034	27.454	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.034	0.015	29.534	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.919	0.951	30.036	0.058	0.058	0.000	0.000	0.000	0.000
126	A	125	THR	0	-0.034	-0.023	27.428	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	126	VAL	0	0.045	0.028	24.310	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.010	0.012	25.347	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.109	-0.068	26.414	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.022	-0.009	22.043	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	PHE	0	0.006	-0.020	20.231	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.869	-0.938	22.923	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.743	0.881	20.453	0.210	0.210	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.065	-0.045	15.936	0.041	0.041	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.052	0.018	14.380	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.767	-0.895	12.284	-0.231	-0.231	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.022	0.004	13.947	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	137	VAL	0	-0.018	-0.006	16.616	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.026	0.008	12.560	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.013	0.024	13.571	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.002	-0.008	14.506	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	141	THR	0	-0.014	-0.037	15.670	0.027	0.027	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.047	-0.024	11.020	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.012	0.008	14.295	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.016	0.034	17.163	0.012	0.012	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.855	-0.922	12.902	-0.296	-0.296	0.000	0.000	0.000	0.000
147	A	146	ALA	0	-0.035	-0.029	15.008	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.058	-0.057	16.679	0.019	0.019	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.012	0.008	19.676	0.031	0.031	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.041	0.024	18.909	0.015	0.015	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.017	0.004	20.950	0.017	0.017	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.826	-0.897	23.784	-0.118	-0.118	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.024	0.008	25.075	0.014	0.014	0.000	0.000	0.000	0.000
154	A	153	THR	0	-0.016	-0.025	25.594	0.011	0.011	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.046	-0.026	27.630	0.010	0.010	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.015	-0.002	29.564	0.009	0.009	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.018	0.021	30.492	0.008	0.008	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.944	0.987	32.490	0.103	0.103	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.025	-0.017	33.970	0.006	0.006	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.008	-0.007	35.195	0.006	0.006	0.000	0.000	0.000	0.000
161	A	160	GLU	-1	-0.939	-0.972	35.982	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	161	TRP	0	-0.087	-0.039	38.475	0.003	0.003	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.048	-0.024	39.204	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	HIS	0	-0.046	-0.029	39.584	0.007	0.007	0.000	0.000	0.000	0.000
165	A	164	GLU	-1	-0.907	-0.939	43.157	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	165	GLY	0	-0.053	-0.035	45.559	0.000	0.000	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.062	-0.033	42.099	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	ILE	0	0.043	0.030	35.734	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	PRO	0	0.018	0.019	39.510	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.836	0.895	37.915	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.826	-0.905	36.294	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.030	0.032	33.986	0.000	0.000	0.000	0.000	0.000	0.000
173	A	172	GLN	0	0.001	-0.001	33.175	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.027	-0.010	29.351	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.012	0.000	28.047	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	PHE	0	0.051	0.013	28.655	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.018	-0.020	28.118	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	177	LYS	1	0.701	0.844	25.072	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	HIS	0	-0.065	-0.034	22.970	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.049	-0.020	23.269	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.958	-0.938	24.422	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.024	-0.007	10.099	0.006	0.006	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.075	0.065	9.294	0.063	0.063	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.095	0.062	10.539	0.124	0.124	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.896	0.949	5.465	1.239	1.239	0.000	0.000	0.000	0.000
186	A	192	THR	0	-0.072	-0.067	5.453	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	193	SER	0	0.022	0.010	6.442	0.707	0.707	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.017	-0.008	7.578	0.188	0.188	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.059	-0.022	2.546	-0.877	-0.458	0.857	-0.545	-0.731	0.001
190	A	196	ALA	0	-0.044	-0.014	4.222	0.856	1.034	-0.001	-0.027	-0.150	0.000
191	A	197	TYR	0	-0.024	-0.005	6.606	-0.217	-0.217	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.039	0.015	5.657	-0.198	-0.198	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.020	-0.019	6.497	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	200	PRO	0	0.014	-0.014	7.219	-0.154	-0.154	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.934	-0.971	9.002	-0.300	-0.300	0.000	0.000	0.000	0.000
196	A	202	GLU	-1	-0.847	-0.914	11.202	-0.227	-0.227	0.000	0.000	0.000	0.000
197	A	203	PHE	0	-0.041	-0.029	4.953	-0.153	-0.153	0.000	0.000	0.000	0.000
198	A	204	GLY	0	-0.005	-0.003	10.761	0.014	0.014	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.753	-0.867	14.320	-0.232	-0.232	0.000	0.000	0.000	0.000
200	A	206	PHE	0	-0.010	0.008	10.498	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.007	-0.020	13.232	0.029	0.029	0.000	0.000	0.000	0.000
202	A	208	ALA	0	-0.011	0.000	14.602	0.054	0.054	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.027	0.015	16.834	0.042	0.042	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.013	-0.003	14.425	0.023	0.023	0.000	0.000	0.000	0.000
205	A	211	ARG	1	0.901	0.936	17.112	0.396	0.396	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.001	0.006	19.840	0.033	0.033	0.000	0.000	0.000	0.000
207	A	213	MET	0	-0.009	0.005	19.967	0.034	0.034	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.024	0.010	19.319	0.021	0.021	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.829	-0.887	22.333	-0.244	-0.244	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.036	-0.013	25.017	0.021	0.021	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.003	0.002	23.214	0.011	0.011	0.000	0.000	0.000	0.000
212	A	218	GLN	0	0.035	0.014	26.393	0.013	0.013	0.000	0.000	0.000	0.000
213	A	219	VAL	0	-0.018	-0.011	28.069	0.013	0.013	0.000	0.000	0.000	0.000
214	A	220	TRP	0	-0.009	0.005	29.024	0.009	0.009	0.000	0.000	0.000	0.000
215	A	221	TRP	0	0.051	0.021	27.806	0.014	0.014	0.000	0.000	0.000	0.000
216	A	222	GLN	0	-0.026	-0.021	31.877	0.005	0.005	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.851	-0.906	34.328	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.022	-0.004	34.245	0.008	0.008	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.033	0.015	36.367	0.006	0.006	0.000	0.000	0.000	0.000
220	A	226	GLN	0	-0.028	-0.019	38.113	0.003	0.003	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.758	-0.857	39.332	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	228	ALA	0	-0.001	0.020	40.341	0.005	0.005	0.000	0.000	0.000	0.000
223	A	229	ILE	0	-0.007	-0.011	42.217	0.004	0.004	0.000	0.000	0.000	0.000
224	A	230	SER	0	-0.103	-0.067	44.311	0.003	0.003	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.022	-0.027	46.281	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.887	-0.914	48.166	-0.044	-0.044	0.000	0.000	0.000	0.000
227	A	233	VAL	0	-0.079	-0.027	48.262	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	VAL	0	0.002	0.008	51.195	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	LEU	0	-0.014	-0.005	52.882	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	236	SER	0	-0.049	-0.029	54.295	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)