FMO DATABASE

FMODB ID: 37NVL

Calculation Name: 1VI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VI5

Chain ID: A

ChEMBL ID:

UniProt ID: O29132

Base Structure: X-ray

Registration Date: 2023-09-26

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280914.817537
FMO2-HF: Nuclear repulsion	2204057.178798
FMO2-HF: Total energy	-76857.638739
FMO2-MP2: Total energy	-77085.258253

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-24.282	-22.616	-0.023	-0.656	-0.988	0.002

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.005 / q_NPA : -1.007

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	7	GLU	-1	-0.922	-0.962	3.817	30.410	31.988	-0.022	-0.654	-0.903	0.002
4	A	8	TYR	0	-0.032	-0.019	5.334	-2.715	-2.627	-0.001	-0.002	-0.085	0.000
5	A	9	LEU	0	-0.057	-0.024	9.498	-0.862	-0.862	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.000	-0.002	12.692	-1.272	-1.272	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.031	0.021	11.134	1.753	1.753	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.037	-0.001	8.060	-1.377	-1.377	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.822	-0.916	11.233	17.317	17.317	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.897	-0.937	14.332	14.976	14.976	0.000	0.000	0.000	0.000
11	A	15	TYR	0	-0.065	-0.095	12.155	-1.435	-1.435	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.045	-0.031	12.844	-0.973	-0.973	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.031	-0.014	16.537	-0.830	-0.830	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.031	-0.029	18.957	-0.783	-0.783	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.034	-0.013	19.576	-0.571	-0.571	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.030	-0.019	16.413	-0.340	-0.340	0.000	0.000	0.000	0.000
17	A	21	HIS	0	0.058	0.029	15.857	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.055	-0.014	17.812	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.081	0.059	21.231	-0.262	-0.262	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.015	-0.033	23.129	-0.526	-0.526	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.019	-0.005	25.923	0.213	0.213	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.008	0.011	28.315	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.926	0.967	22.498	-12.183	-12.183	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.029	-0.004	26.008	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.012	-0.005	25.342	0.405	0.405	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.801	-0.901	24.680	11.760	11.760	0.000	0.000	0.000	0.000
27	A	31	MET	0	0.006	0.016	20.943	0.811	0.811	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.913	0.966	20.574	-13.205	-13.205	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.885	0.939	17.749	-15.175	-15.175	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.002	-0.008	16.190	1.158	1.158	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.046	-0.012	16.569	0.109	0.109	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.010	0.015	11.180	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.940	0.975	15.365	-13.524	-13.524	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.013	-0.004	18.176	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.898	0.943	20.218	-11.888	-11.888	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.033	0.005	22.444	-0.624	-0.624	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.832	-0.910	25.497	10.993	10.993	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.035	0.010	26.125	-0.276	-0.276	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.077	-0.015	24.111	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.021	-0.025	21.546	0.603	0.603	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.003	0.001	15.822	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.020	-0.005	17.087	0.543	0.543	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.868	-0.960	10.733	24.930	24.930	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.070	0.028	10.344	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.902	0.988	4.929	-42.362	-42.362	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.900	0.947	9.514	-24.607	-24.607	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.004	0.009	12.685	-0.453	-0.453	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.714	-0.807	10.936	24.153	24.153	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.913	-0.965	10.000	28.023	28.023	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.871	0.923	13.285	-18.207	-18.207	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.022	0.028	16.275	-1.019	-1.019	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.925	0.968	10.427	-26.325	-26.325	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.032	-0.015	15.621	-0.702	-0.702	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.013	-0.002	17.996	-0.833	-0.833	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.033	0.030	19.722	-0.740	-0.740	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.966	0.981	19.274	-15.286	-15.286	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.050	-0.015	21.295	-0.604	-0.604	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.045	0.002	23.578	-0.521	-0.521	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.081	-0.044	24.167	-0.394	-0.394	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.888	0.936	24.305	-12.435	-12.435	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.011	0.029	27.788	-0.313	-0.313	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.910	-0.949	30.869	8.600	8.600	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.005	-0.014	32.855	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.045	0.023	34.068	0.155	0.155	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.916	0.979	34.794	-8.534	-8.534	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.012	0.006	29.370	0.178	0.178	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.006	0.008	33.296	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.035	-0.014	29.320	0.220	0.220	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.020	-0.013	32.407	-0.359	-0.359	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.006	-0.016	32.209	0.325	0.325	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.017	0.032	34.012	-0.217	-0.217	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.821	0.916	30.048	-10.023	-10.023	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.121	0.056	33.958	0.077	0.077	0.000	0.000	0.000	0.000
74	A	78	TYR	0	-0.064	-0.043	30.605	0.035	0.035	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.029	0.005	30.417	0.269	0.269	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.017	0.001	31.412	0.058	0.058	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.910	0.979	32.138	-9.148	-9.148	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.000	-0.001	27.856	0.040	0.040	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.026	0.013	29.846	0.177	0.177	0.000	0.000	0.000	0.000
80	A	84	GLN	0	-0.015	-0.001	31.410	0.158	0.158	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.021	-0.014	30.399	-0.108	-0.108	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.014	-0.001	25.456	0.212	0.212	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.029	0.008	29.542	0.156	0.156	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.901	0.989	32.898	-8.919	-8.919	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.036	-0.012	27.763	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.011	-0.007	27.900	0.055	0.055	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.030	0.001	30.664	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.059	-0.019	32.064	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.765	-0.860	34.154	7.962	7.962	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.069	-0.061	34.935	0.320	0.320	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.011	0.015	36.517	-0.265	-0.265	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.017	-0.002	35.229	0.198	0.198	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.000	0.002	37.758	-0.238	-0.238	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.925	0.945	39.422	-6.772	-6.772	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.054	0.031	38.830	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.004	0.005	41.451	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.062	-0.016	44.353	0.059	0.059	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.028	0.001	44.612	-0.183	-0.183	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.056	-0.067	41.898	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.007	-0.013	38.130	0.058	0.058	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.028	-0.003	42.753	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.020	-0.003	45.340	-0.191	-0.191	0.000	0.000	0.000	0.000
103	A	107	PRO	0	0.053	0.014	48.362	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.056	-0.025	49.672	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.050	-0.001	46.949	-0.114	-0.114	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.041	-0.036	50.099	0.021	0.021	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.870	-0.943	45.157	6.707	6.707	0.000	0.000	0.000	0.000
108	A	112	TYR	0	-0.092	-0.064	44.837	0.209	0.209	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.813	0.888	40.257	-7.683	-7.683	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.872	-0.906	41.149	7.332	7.332	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.059	-0.011	35.847	0.075	0.075	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.868	-0.963	34.132	9.058	9.058	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.033	-0.017	29.033	0.280	0.280	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.034	0.029	32.275	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.054	-0.031	25.113	0.455	0.455	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.020	0.017	29.848	-0.220	-0.220	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.002	-0.013	28.206	0.213	0.213	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.761	-0.894	28.135	10.435	10.435	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.037	0.026	28.370	-0.359	-0.359	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.053	-0.020	31.270	-0.287	-0.287	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.065	-0.047	33.181	-0.309	-0.309	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.758	-0.893	32.780	8.988	8.988	0.000	0.000	0.000	0.000
123	A	127	LYS	1	1.001	0.994	35.203	-7.910	-7.910	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.077	-0.047	36.392	-0.061	-0.061	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.037	0.022	35.845	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.017	0.010	32.711	0.035	0.035	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.023	-0.003	35.297	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.735	-0.849	38.471	7.401	7.401	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.007	0.011	35.192	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	134	THR	0	0.007	-0.007	35.879	0.097	0.097	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.082	-0.037	37.141	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.012	-0.007	39.196	-0.138	-0.138	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.024	0.004	36.746	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.085	-0.025	33.922	0.221	0.221	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.007	0.001	29.467	0.124	0.124	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.021	-0.001	29.519	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.040	-0.028	24.752	0.502	0.502	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.037	0.003	25.749	-0.418	-0.418	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.037	0.008	22.655	0.606	0.606	0.000	0.000	0.000	0.000
140	A	144	CYS	0	-0.075	-0.039	23.110	-0.612	-0.612	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.678	-0.851	22.512	12.742	12.742	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.043	-0.028	22.822	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.005	-0.011	24.054	0.108	0.108	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.017	-0.008	26.498	-0.169	-0.169	0.000	0.000	0.000	0.000
145	A	149	SER	0	0.003	0.008	26.785	0.356	0.356	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.054	-0.058	25.492	0.164	0.164	0.000	0.000	0.000	0.000
147	A	151	ALA	0	-0.009	-0.023	27.626	0.057	0.057	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.866	-0.916	30.939	9.372	9.372	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.077	-0.030	26.193	0.040	0.040	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.794	-0.885	27.280	10.946	10.946	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.075	-0.035	20.682	0.727	0.727	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.006	-0.011	21.246	-0.149	-0.149	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.008	0.005	19.350	1.009	1.009	0.000	0.000	0.000	0.000
154	A	158	PRO	0	-0.056	-0.021	16.876	-0.616	-0.616	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.064	-0.009	18.069	1.055	1.055	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.058	0.079	20.180	-0.986	-0.986	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.027	-0.031	22.800	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.840	0.891	25.736	-11.105	-11.105	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.013	-0.010	25.961	-0.356	-0.356	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.916	0.957	26.641	-9.541	-9.541	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.909	0.948	21.923	-12.042	-12.042	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.012	0.012	22.051	0.372	0.372	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.013	0.003	22.623	0.361	0.361	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.004	0.015	24.708	0.201	0.201	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.032	0.011	18.107	0.075	0.075	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.021	0.014	19.470	0.546	0.546	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.002	-0.019	21.358	0.184	0.184	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.031	-0.020	19.101	0.325	0.325	0.000	0.000	0.000	0.000
169	A	173	LEU	0	-0.002	-0.005	16.727	0.074	0.074	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.035	-0.002	20.465	0.273	0.273	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.017	0.003	22.178	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.843	0.940	16.032	-16.557	-16.557	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.875	-0.969	17.838	17.491	17.491	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.018	0.003	20.986	0.036	0.036	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.008	0.002	24.173	-0.273	-0.273	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.985	0.991	16.662	-17.754	-17.754	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.099	-0.041	20.623	0.089	0.089	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.822	0.903	23.242	-10.969	-10.969	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.004	0.022	25.634	-0.342	-0.342	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.086	-0.044	26.814	-0.452	-0.452	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.929	-0.965	27.254	10.594	10.594	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.018	-0.024	24.010	-0.149	-0.149	0.000	0.000	0.000	0.000
183	A	187	THR	0	-0.001	-0.004	26.214	0.315	0.315	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.005	0.016	27.381	-0.338	-0.338	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.023	0.015	25.094	0.497	0.497	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.021	-0.004	20.240	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.811	-0.896	24.817	11.222	11.222	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.849	-0.897	28.049	9.674	9.674	0.000	0.000	0.000	0.000
189	A	193	PHE	0	-0.047	-0.049	26.764	-0.249	-0.249	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.871	-0.948	27.093	10.661	10.661	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.034	-0.009	29.519	-0.306	-0.306	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.859	-0.915	32.709	8.302	8.302	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.037	-0.026	33.184	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.926	-0.955	36.908	6.885	6.885	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.019	0.007	40.183	0.012	0.012	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.053	-0.022	36.948	0.050	0.050	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.019	-0.007	34.395	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	202	HIS	1	0.888	0.926	36.468	-7.779	-7.779	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)