FMO DATABASE

FMODB ID: 989Z2

Calculation Name: 3VOR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VOR

Chain ID: A

ChEMBL ID:

UniProt ID: Q59393

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	OptAll
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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1767815.082238
FMO2-HF: Nuclear repulsion	1701028.181503
FMO2-HF: Total energy	-66786.900735
FMO2-MP2: Total energy	-66980.737126

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-2.506	0.798	2.386	-2.838	-2.852	-0.009

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.020

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	3	ASP	-1	-0.881	-0.937	3.854	-4.002	-2.396	-0.002	-0.912	-0.693	0.004
4	A	4	SER	0	-0.101	-0.058	5.499	1.102	1.102	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.970	0.960	6.999	0.646	0.646	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.008	0.004	9.465	0.081	0.081	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.023	0.000	4.677	0.116	0.166	-0.001	-0.005	-0.044	0.000
8	A	8	SER	0	0.049	0.021	6.299	0.246	0.246	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.884	-0.913	7.270	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.033	0.020	9.836	0.078	0.078	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.003	-0.004	6.150	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.016	-0.008	9.484	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.029	0.012	12.058	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.065	-0.039	12.069	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.041	-0.025	12.004	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.037	0.020	15.694	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.037	0.020	17.787	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.789	0.895	16.971	-0.544	-0.544	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.006	-0.008	19.712	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.055	0.032	21.912	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.002	0.005	22.800	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.804	0.907	23.653	-0.276	-0.276	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.817	-0.893	26.128	0.100	0.100	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.020	0.015	27.611	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.014	-0.033	27.353	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.006	0.016	27.995	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.817	0.891	30.091	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.837	-0.897	33.439	0.111	0.111	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.023	-0.006	33.063	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.836	0.916	32.098	-0.122	-0.122	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.012	0.005	26.865	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.008	0.001	28.158	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.857	-0.930	29.033	0.165	0.165	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.009	-0.007	25.138	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.014	0.002	28.418	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.039	0.019	27.379	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.006	0.001	23.665	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.021	-0.004	23.563	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.038	-0.022	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.042	-0.002	26.220	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.038	0.014	27.063	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.058	0.018	26.332	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.877	-0.919	27.601	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.060	0.029	30.923	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.002	0.018	24.831	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.812	0.880	29.080	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.032	-0.024	31.593	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.842	-0.887	31.629	0.084	0.084	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.031	0.013	33.013	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.091	-0.068	33.244	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.013	-0.003	32.835	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.038	0.000	27.106	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.053	0.027	25.778	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.034	0.009	21.967	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.014	0.011	25.051	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.039	0.032	28.416	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.017	-0.014	23.588	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.010	0.002	25.427	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.099	-0.060	27.718	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.064	-0.031	29.935	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.026	-0.006	29.727	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.747	0.858	26.431	-0.103	-0.103	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.016	0.000	20.327	0.020	0.020	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.010	-0.025	22.291	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.007	-0.029	22.370	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.908	-0.952	19.118	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.783	-0.872	17.737	0.101	0.101	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.018	-0.005	18.164	0.046	0.046	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.843	0.928	18.567	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.027	-0.003	14.358	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.030	-0.024	14.903	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.035	-0.012	9.461	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.045	-0.036	13.990	-0.027	-0.027	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.022	0.008	17.295	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.744	-0.828	19.431	0.135	0.135	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.020	-0.017	19.643	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.010	0.004	16.017	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	0.028	19.861	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.009	-0.036	20.688	0.039	0.039	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.026	0.012	23.199	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.022	0.031	25.510	0.016	0.016	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.010	-0.009	25.102	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.021	-0.007	27.240	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.026	-0.010	28.676	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.003	-0.011	30.633	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.001	0.004	33.658	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.041	0.015	35.128	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.058	-0.016	33.929	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.020	0.006	35.363	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.014	-0.009	34.267	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.008	0.007	29.977	0.018	0.018	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.876	0.915	30.956	-0.157	-0.157	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.006	-0.002	26.612	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.018	-0.004	20.927	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.006	-0.012	21.503	0.035	0.035	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.006	0.010	16.652	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.819	-0.905	17.702	0.392	0.392	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.033	-0.001	11.738	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.014	-0.021	15.164	0.075	0.075	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.022	0.009	15.454	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.055	-0.007	11.026	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.084	0.023	10.591	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.055	0.024	10.882	0.153	0.153	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.943	-0.963	6.917	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.046	0.022	5.935	0.601	0.601	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.044	-0.007	7.190	0.585	0.585	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.889	0.930	6.738	-0.431	-0.431	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.009	0.001	2.630	2.322	2.820	1.949	-1.277	-1.170	-0.008
109	A	109	ILE	0	0.037	0.023	3.845	1.776	1.985	0.000	0.001	-0.210	0.000
110	A	110	LEU	0	-0.009	-0.005	6.653	0.113	0.113	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.009	-0.011	5.142	-0.685	-0.662	-0.001	-0.006	-0.015	0.000
112	A	112	GLN	0	-0.047	-0.025	2.790	-3.064	-2.146	0.441	-0.639	-0.720	-0.005
113	A	113	VAL	0	-0.002	-0.003	6.419	-0.996	-0.996	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.025	0.008	9.830	-0.371	-0.371	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.766	-0.880	11.810	0.747	0.747	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.054	-0.003	11.339	-0.292	-0.292	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.012	0.007	13.840	-0.199	-0.199	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.732	-0.820	17.200	0.365	0.365	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.007	-0.007	19.780	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.011	-0.004	14.096	0.041	0.041	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.006	0.008	17.453	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.030	-0.015	14.017	0.070	0.070	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.024	0.015	16.952	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.004	-0.014	17.639	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.007	0.030	19.621	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.024	0.008	19.023	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.026	-0.009	19.008	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.030	-0.005	20.702	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.067	-0.063	22.600	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.015	-0.034	18.889	0.030	0.030	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.818	-0.899	23.094	0.204	0.204	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	-0.001	22.037	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.021	21.602	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.039	-0.022	25.147	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.023	0.006	27.532	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.021	-0.012	28.583	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.025	0.002	27.948	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.042	0.017	22.887	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.018	0.000	26.253	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.009	0.006	23.304	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.002	25.783	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.018	0.011	25.384	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.007	0.004	25.586	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.017	0.020	21.603	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.775	-0.865	21.522	0.375	0.375	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.073	-0.046	18.951	0.056	0.056	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.038	-0.023	17.582	0.035	0.035	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.024	0.025	17.487	0.047	0.047	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.027	-0.015	19.141	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.018	0.009	13.795	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.824	0.897	15.615	-0.724	-0.724	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.012	-0.021	19.421	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.034	-0.020	22.895	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.014	0.014	25.881	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.021	-0.001	26.737	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.043	-0.033	25.349	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.043	0.038	23.411	0.025	0.025	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.063	-0.045	20.298	0.079	0.079	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.021	0.011	17.501	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.014	-0.013	14.953	0.041	0.041	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.052	-0.012	11.983	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.002	-0.025	10.602	0.304	0.304	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.063	0.027	7.691	0.022	0.022	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.826	-0.907	9.331	0.672	0.672	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.781	0.878	12.860	-0.830	-0.830	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.028	0.025	7.564	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.010	10.134	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.849	0.935	12.203	-0.557	-0.557	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.039	0.005	12.334	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.007	0.002	12.853	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.026	0.033	15.560	-0.071	-0.071	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.023	-0.032	15.718	0.026	0.026	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.000	0.010	16.597	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.064	-0.046	13.616	0.035	0.035	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.036	-0.027	15.372	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.020	0.003	10.513	0.052	0.052	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.016	0.002	15.049	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.012	-0.001	12.904	0.069	0.069	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.029	0.004	17.354	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.079	-0.074	20.525	0.037	0.037	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.898	0.948	22.446	-0.343	-0.343	0.000	0.000	0.000	0.000

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