FMO DATABASE

FMODB ID: 2NYNR

Calculation Name: 2AUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AUK

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8T7

Base Structure: X-ray

Registration Date: 2023-09-24

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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1740567.904989
FMO2-HF: Nuclear repulsion	1670348.757385
FMO2-HF: Total energy	-70219.147604
FMO2-MP2: Total energy	-70424.82837

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.
-12.834	-12.022	16.113	-8.548	-8.376	-0.032

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 : 0.028 / q_NPA : -0.002

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	HIS	0	0.008	0.006	2.561	-4.983	-1.915	3.503	-3.428	-3.143	0.000
4	A	4	MET	0	-0.090	-0.025	2.544	0.829	1.666	2.099	-1.002	-1.934	0.000
5	A	5	ALA	0	0.115	0.047	5.131	-0.474	-0.504	-0.001	-0.004	0.036	0.000
6	A	6	ALA	0	0.042	0.010	5.675	0.075	0.075	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.059	-0.015	4.144	0.000	0.092	-0.001	-0.043	-0.047	0.000
8	A	8	GLU	-1	-0.929	-0.958	5.899	-0.994	-0.994	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.062	-0.034	9.392	0.264	0.264	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.039	-0.025	6.941	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.020	-0.004	8.186	-0.281	-0.281	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.025	0.001	1.958	-8.492	-11.647	10.513	-4.071	-3.288	-0.032
13	A	13	VAL	0	-0.022	0.003	5.914	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.921	0.941	6.808	1.496	1.496	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.115	-0.056	8.286	0.371	0.371	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.962	0.977	11.540	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.005	-0.006	14.030	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.044	-0.015	16.898	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.045	0.022	13.546	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.829	0.907	17.566	0.188	0.188	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	-0.005	17.905	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.019	-0.011	21.026	0.035	0.035	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.036	-0.033	23.429	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.008	0.010	21.744	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.964	0.988	24.389	0.196	0.196	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.025	-0.010	22.979	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.018	0.029	24.507	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.005	0.014	24.385	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.038	0.031	22.494	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.022	-0.018	26.083	0.013	0.013	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.040	-0.007	22.625	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.019	-0.013	22.921	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.833	0.914	18.137	0.075	0.075	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.040	0.032	19.803	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	-0.002	19.626	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.018	0.015	17.851	0.026	0.026	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.023	0.000	21.703	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.027	23.711	0.022	0.022	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.948	0.959	23.442	0.233	0.233	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.016	-0.006	23.534	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.043	0.045	19.712	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.847	-0.897	18.805	-0.365	-0.365	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.013	0.014	13.751	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.910	0.943	16.016	0.219	0.219	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.008	0.029	12.583	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.056	-0.026	15.859	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.763	-0.873	18.451	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.836	-0.950	19.286	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.079	-0.035	22.177	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.002	0.009	23.078	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.831	0.895	21.728	0.021	0.021	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.012	-0.006	18.667	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.903	0.958	15.259	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.744	-0.835	10.532	-0.645	-0.645	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.009	-0.010	14.601	0.082	0.082	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.025	-0.022	9.928	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.879	0.935	15.150	0.474	0.474	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.023	-0.006	15.106	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.017	0.016	15.754	0.077	0.077	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.033	-0.025	18.658	0.015	0.015	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.005	-0.010	20.636	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.041	0.003	15.575	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.003	-0.001	15.712	0.064	0.064	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.034	-0.026	14.966	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.050	-0.032	12.961	0.048	0.048	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.799	0.881	14.550	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.014	0.006	17.401	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.796	-0.899	19.613	-0.159	-0.159	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.004	-0.001	20.774	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.865	-0.923	18.534	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.020	-0.017	17.990	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.014	-0.005	12.754	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.012	-0.009	12.297	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.036	0.018	9.788	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.031	-0.019	5.588	0.342	0.342	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.770	-0.869	5.669	0.345	0.345	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.004	-0.012	5.484	-0.178	-0.178	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.001	-0.003	7.817	0.187	0.187	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.009	0.004	10.318	0.110	0.110	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.020	0.001	10.271	-0.348	-0.348	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.002	-0.006	12.029	0.117	0.117	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.784	-0.892	13.622	-0.527	-0.527	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.007	-0.001	13.134	0.024	0.024	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.039	0.029	14.770	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.022	-0.007	18.663	0.072	0.072	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.017	0.007	20.441	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.016	0.000	21.453	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.007	0.006	24.259	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.046	-0.030	23.256	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.010	0.023	27.839	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.937	-0.988	30.039	-0.127	-0.127	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.022	-0.017	32.128	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.018	0.006	33.647	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.016	-0.004	34.841	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.029	-0.009	36.592	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.004	0.012	33.669	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.903	0.969	36.935	0.062	0.062	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.012	-0.009	35.429	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.018	-0.003	40.103	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.801	-0.917	41.249	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.054	0.007	35.245	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.001	-0.010	40.551	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.839	-0.927	39.609	-0.077	-0.077	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.011	-0.001	40.596	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.062	-0.017	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.048	-0.060	40.058	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.004	0.015	35.871	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.051	0.039	34.994	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.799	0.864	32.734	0.070	0.070	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.004	-0.001	30.212	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.037	30.515	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.812	-0.860	24.398	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.929	-0.977	27.627	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.071	-0.033	22.532	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.065	-0.063	22.973	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.019	0.005	26.074	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.032	-0.008	24.756	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.022	0.004	28.656	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.020	-0.006	27.780	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.000	0.015	30.155	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	-0.013	29.870	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.037	-0.017	32.393	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.022	0.032	33.993	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.850	-0.957	34.733	-0.139	-0.139	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.009	-0.016	36.709	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.019	0.004	38.972	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.851	-0.927	35.536	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.823	0.951	37.902	0.113	0.113	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.021	-0.001	42.226	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.010	-0.017	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.014	0.001	48.666	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.055	0.031	44.974	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.757	0.871	43.421	0.087	0.087	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.900	-0.948	44.604	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	0.012	44.133	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.798	0.873	41.346	0.090	0.090	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.020	0.026	37.712	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.008	-0.010	37.319	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.003	0.012	32.931	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.855	0.930	36.963	0.067	0.067	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.018	-0.010	34.635	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.030	-0.011	38.562	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.757	-0.917	40.178	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.024	-0.012	42.124	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.036	-0.007	43.555	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.048	-0.015	44.957	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.056	-0.030	45.836	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.767	-0.886	43.689	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	0.018	38.687	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.022	-0.002	40.995	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.005	0.011	36.767	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.025	-0.024	35.750	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.014	0.000	39.019	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.047	-0.022	41.216	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.878	-0.936	43.852	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.030	-0.029	41.196	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.007	0.004	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.007	-0.010	37.109	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.018	-0.020	38.492	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.010	-0.006	33.325	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.011	0.003	35.758	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.011	-0.008	31.876	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.013	-0.001	31.153	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.026	-0.004	33.099	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.852	0.904	29.764	0.177	0.177	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.050	-0.007	28.884	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.046	0.012	24.960	0.015	0.015	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.003	-0.008	27.751	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.059	-0.015	24.176	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.014	-0.002	28.067	0.011	0.011	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.778	-0.867	31.097	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.843	-0.932	34.471	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.001	0.002	38.102	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.039	-0.008	32.228	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.010	0.000	34.787	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.035	-0.014	31.474	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.008	-0.021	29.683	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.002	0.007	30.025	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.009	-0.025	26.730	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.788	-0.866	25.388	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.058	-0.044	23.755	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.036	0.023	26.103	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.001	-0.010	27.924	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.821	0.904	19.061	0.272	0.272	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.001	0.000	25.352	0.017	0.017	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.023	0.016	23.864	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.010	-0.005	19.391	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.863	-0.921	24.345	-0.198	-0.198	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.032	-0.008	24.723	-0.021	-0.021	0.000	0.000	0.000	0.000

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