FMO DATABASE

FMODB ID: GY5Z1

Calculation Name: 2NX4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NX4

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SCU8

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	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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2098703.946094
FMO2-HF: Nuclear repulsion	2020509.230938
FMO2-HF: Total energy	-78194.715156
FMO2-MP2: Total energy	-78416.469598

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.
-0.0050000000000004	1.172	-0.004	-0.582	-0.591	0.003

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 : 0.034 / q_NPA : 0.014

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	PRO	0	0.015	0.006	3.866	0.234	1.411	-0.004	-0.582	-0.591	0.003
4	A	3	LYS	1	0.965	0.979	6.311	1.135	1.135	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.023	0.012	8.541	0.179	0.179	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.034	0.027	8.218	0.150	0.150	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.737	-0.851	8.166	-0.408	-0.408	0.000	0.000	0.000	0.000
8	A	7	HIS	0	-0.072	-0.065	9.859	0.276	0.276	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.809	-0.908	13.134	-0.546	-0.546	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.935	-0.969	9.977	-1.019	-1.019	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.839	0.922	11.666	0.464	0.464	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.777	0.867	15.237	0.493	0.493	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.819	0.860	16.475	0.495	0.495	0.000	0.000	0.000	0.000
14	A	13	SER	0	-0.040	-0.031	16.336	0.053	0.053	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.044	-0.024	18.677	0.042	0.042	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.036	-0.003	21.201	0.018	0.018	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.039	0.019	21.983	0.021	0.021	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.074	-0.018	23.677	0.019	0.019	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.011	-0.001	25.349	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	TRP	0	-0.011	-0.005	26.691	0.009	0.009	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.861	0.901	27.919	0.129	0.129	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.008	0.012	31.087	0.008	0.008	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.033	-0.032	28.803	0.007	0.007	0.000	0.000	0.000	0.000
24	A	23	ALA	0	0.004	0.022	32.869	0.005	0.005	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.001	0.004	34.895	0.006	0.006	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.807	0.888	35.280	0.080	0.080	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.081	0.058	36.836	0.004	0.004	0.000	0.000	0.000	0.000
28	A	27	ILE	0	0.016	-0.006	31.567	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.816	-0.902	34.970	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.011	0.011	37.687	0.004	0.004	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.034	0.000	32.545	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.030	-0.029	32.985	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	MET	0	0.063	0.023	27.621	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.887	0.936	28.468	0.054	0.054	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.815	-0.858	29.936	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.045	0.025	26.058	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.023	-0.003	25.246	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.037	-0.042	25.770	0.007	0.007	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.881	-0.953	27.807	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.014	0.013	22.704	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.018	0.008	22.714	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	41	TYR	0	-0.031	-0.017	17.087	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.011	-0.002	22.769	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.035	-0.010	23.830	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	GLY	0	0.018	0.015	23.905	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.007	-0.001	19.607	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	46	LEU	0	0.026	0.010	19.750	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.000	-0.011	21.536	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	48	HIS	0	-0.114	-0.039	14.661	0.019	0.019	0.000	0.000	0.000	0.000
50	A	49	TYR	0	-0.075	-0.025	12.630	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	PHE	0	0.009	0.006	18.654	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.009	0.016	22.174	0.023	0.023	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.011	-0.011	24.866	0.023	0.023	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.822	0.890	27.031	0.095	0.095	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.811	-0.892	29.168	-0.165	-0.165	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.775	-0.873	22.450	-0.317	-0.317	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.001	0.005	24.366	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.017	0.014	26.110	0.000	0.000	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.865	0.925	22.813	0.303	0.303	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.004	-0.019	21.681	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.025	-0.045	24.614	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	61	TYR	0	0.040	0.010	27.173	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.801	-0.879	23.578	-0.309	-0.309	0.000	0.000	0.000	0.000
64	A	63	HIS	0	0.000	-0.001	23.270	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.003	0.002	25.132	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.020	0.009	27.376	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.803	-0.858	21.472	-0.370	-0.370	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.044	-0.016	25.746	0.006	0.006	0.000	0.000	0.000	0.000
69	A	68	THR	0	0.024	0.003	27.455	0.013	0.013	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.813	-0.904	27.798	-0.192	-0.192	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.736	0.838	24.396	0.170	0.170	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.738	0.841	27.771	0.141	0.141	0.000	0.000	0.000	0.000
73	A	72	ILE	0	0.014	0.012	31.220	0.009	0.009	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.015	-0.012	28.724	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.885	-0.912	26.651	-0.148	-0.148	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.027	-0.009	31.010	0.010	0.010	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.028	-0.012	33.850	0.007	0.007	0.000	0.000	0.000	0.000
78	A	77	GLY	0	-0.036	-0.014	34.668	0.007	0.007	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.978	-0.993	35.668	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	79	ALA	0	-0.019	0.008	38.439	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.046	-0.045	40.061	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.060	0.036	42.656	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.000	-0.022	43.971	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.875	-0.916	44.005	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	84	ALA	0	0.006	0.005	39.530	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.007	-0.001	39.874	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.786	0.858	41.628	0.063	0.063	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.056	-0.019	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	LEU	0	0.039	0.017	36.344	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	89	CYS	0	-0.007	-0.026	37.839	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	90	ARG	1	0.907	0.949	40.073	0.078	0.078	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.872	-0.929	34.615	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.016	0.022	35.566	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	93	MET	0	-0.019	0.009	37.420	0.002	0.002	0.000	0.000	0.000	0.000
95	A	94	PRO	0	-0.014	0.007	39.510	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.004	0.004	40.330	0.006	0.006	0.000	0.000	0.000	0.000
97	A	96	ASN	0	-0.052	-0.036	37.432	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.860	-0.940	38.475	-0.080	-0.080	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.767	-0.853	31.325	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.072	0.033	34.966	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	100	LEU	0	0.012	0.021	36.522	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.073	-0.035	34.446	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	102	GLU	-1	-0.817	-0.902	31.243	-0.150	-0.150	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.049	0.032	34.192	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	ARG	1	0.835	0.919	36.878	0.084	0.084	0.000	0.000	0.000	0.000
106	A	105	ILE	0	-0.052	-0.020	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	106	ALA	0	0.016	-0.003	34.070	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.003	0.004	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.049	-0.023	34.993	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.019	-0.002	31.026	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.006	-0.007	34.277	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.002	-0.010	36.933	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.790	0.865	33.856	0.134	0.134	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.019	-0.001	33.712	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	114	MET	0	-0.067	-0.013	34.968	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.066	-0.030	36.878	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.788	-0.891	30.545	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.874	-0.933	31.679	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.102	-0.060	25.552	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	119	MET	0	-0.063	-0.032	28.476	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.017	0.026	30.559	0.003	0.003	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.045	-0.020	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.078	-0.060	25.038	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	ASN	0	0.074	0.051	28.124	0.004	0.004	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.861	0.907	31.649	0.174	0.174	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.940	0.976	25.323	0.294	0.294	0.000	0.000	0.000	0.000
127	A	126	THR	0	0.026	0.020	29.827	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	127	MET	0	-0.025	-0.007	31.383	0.012	0.012	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.775	-0.872	33.686	-0.153	-0.153	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.004	0.013	30.134	0.012	0.012	0.000	0.000	0.000	0.000
131	A	130	TRP	0	-0.001	-0.025	32.225	0.012	0.012	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.808	0.861	35.835	0.137	0.137	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.959	-0.976	34.008	-0.162	-0.162	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.032	-0.029	32.073	0.014	0.014	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.023	-0.011	37.040	0.006	0.006	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.014	0.000	40.324	0.007	0.007	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.024	-0.006	36.898	0.006	0.006	0.000	0.000	0.000	0.000
138	A	137	PHE	0	0.001	-0.005	36.576	0.005	0.005	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.003	-0.008	42.322	0.006	0.006	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.830	-0.902	44.580	-0.076	-0.076	0.000	0.000	0.000	0.000
141	A	140	GLN	0	0.023	0.009	40.880	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.023	0.012	45.784	0.004	0.004	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.721	0.843	48.255	0.076	0.076	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-1.003	-1.001	47.117	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.868	-0.918	46.555	-0.069	-0.069	0.000	0.000	0.000	0.000
146	A	145	GLY	0	-0.055	-0.011	50.954	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	SER	0	-0.089	-0.061	49.322	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	VAL	0	-0.028	-0.012	50.315	0.000	0.000	0.000	0.000	0.000	0.000
149	A	148	GLY	0	0.023	0.007	53.035	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.871	-0.924	53.619	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.030	-0.017	49.142	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.829	-0.911	49.832	-0.082	-0.082	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.039	0.017	45.079	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	THR	0	-0.015	-0.020	45.044	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.052	-0.023	46.143	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.014	0.011	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	VAL	0	0.008	0.016	41.703	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.784	-0.854	42.838	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.043	-0.025	44.937	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.036	0.023	43.941	0.001	0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.026	0.017	38.643	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.062	-0.060	42.474	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.037	0.003	44.534	0.002	0.002	0.000	0.000	0.000	0.000
164	A	163	MET	0	0.019	0.014	40.308	0.002	0.002	0.000	0.000	0.000	0.000
165	A	164	MET	0	-0.033	-0.003	37.910	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.026	0.005	41.738	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.035	-0.021	43.537	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	GLN	0	-0.047	-0.020	38.235	0.000	0.000	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.020	-0.006	41.469	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.013	-0.003	43.931	0.003	0.003	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.038	0.028	44.626	0.004	0.004	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.057	-0.026	40.933	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.079	-0.041	44.270	0.003	0.003	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.086	-0.038	47.452	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	PRO	0	0.063	0.026	47.347	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.001	0.003	49.110	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	GLU	-1	-0.970	-1.000	52.423	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.005	-0.008	47.289	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	SER	0	0.005	-0.015	47.412	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.013	-0.026	44.279	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.812	-0.892	46.478	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.890	0.963	49.612	0.053	0.053	0.000	0.000	0.000	0.000
183	A	182	GLN	0	0.003	-0.028	43.694	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.008	-0.007	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.867	-0.908	47.743	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	185	MET	0	-0.052	-0.033	49.347	0.001	0.001	0.000	0.000	0.000	0.000
187	A	186	LEU	0	0.021	0.013	44.257	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.807	-0.886	48.049	-0.065	-0.065	0.000	0.000	0.000	0.000
189	A	188	GLN	0	-0.094	-0.069	50.670	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.031	-0.012	48.172	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	VAL	0	0.019	-0.009	47.460	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.014	0.004	50.761	0.001	0.001	0.000	0.000	0.000	0.000
193	A	192	ALA	0	-0.061	-0.027	54.324	0.002	0.002	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.076	-0.012	49.423	0.001	0.001	0.000	0.000	0.000	0.000

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