FMO DATABASE

FMODB ID: 5JVJZ

Calculation Name: 1ZD8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZD8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UIJ7

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	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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2403581.430883
FMO2-HF: Nuclear repulsion	2320712.372189
FMO2-HF: Total energy	-82869.058694
FMO2-MP2: Total energy	-83115.74399

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-7.995	1.242	5.44	-4.244	-10.429	-0.036

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.025

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	8	ARG	1	0.874	0.941	2.767	0.445	3.141	0.440	-1.012	-2.123	0.002
4	A	9	ALA	0	0.030	0.014	6.229	0.333	0.333	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.005	0.021	9.284	0.010	0.010	0.000	0.000	0.000	0.000
6	A	11	ILE	0	-0.029	-0.003	12.667	0.060	0.060	0.000	0.000	0.000	0.000
7	A	12	MET	0	-0.031	-0.021	15.486	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.066	0.018	19.054	0.022	0.022	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.038	0.031	22.447	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.020	-0.006	25.612	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.083	0.035	27.250	0.004	0.004	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.044	-0.023	24.182	0.009	0.009	0.000	0.000	0.000	0.000
13	A	18	GLY	0	0.034	0.014	24.527	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.878	0.947	18.580	0.150	0.150	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.044	0.032	19.583	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.013	-0.011	20.232	0.004	0.004	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.019	0.003	17.351	0.016	0.016	0.000	0.000	0.000	0.000
18	A	23	SER	0	0.039	0.011	15.799	0.024	0.024	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.012	0.014	15.586	0.014	0.014	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.848	0.919	16.949	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.010	0.002	11.760	0.035	0.035	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.005	-0.020	12.080	0.035	0.035	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.061	-0.014	12.819	0.024	0.024	0.000	0.000	0.000	0.000
24	A	29	HIS	0	-0.050	-0.031	14.423	0.036	0.036	0.000	0.000	0.000	0.000
25	A	30	PHE	0	-0.058	-0.017	9.041	0.024	0.024	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.918	-0.937	5.988	0.330	0.330	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.064	-0.047	5.590	0.181	0.181	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.928	0.970	6.894	0.221	0.221	0.000	0.000	0.000	0.000
29	A	34	HIS	0	-0.050	-0.041	8.953	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.006	0.000	9.076	0.008	0.008	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.062	0.040	12.906	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.023	0.004	16.493	0.010	0.010	0.000	0.000	0.000	0.000
33	A	38	GLY	0	-0.029	-0.016	18.551	0.012	0.012	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.833	-0.929	18.754	-0.107	-0.107	0.000	0.000	0.000	0.000
35	A	40	LEU	0	0.002	0.023	16.693	0.016	0.016	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.036	-0.036	19.519	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.914	0.928	22.823	0.119	0.119	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.821	-0.897	20.995	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.043	-0.022	20.637	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	MET	0	-0.069	-0.017	24.212	0.010	0.010	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.041	-0.006	25.816	0.007	0.007	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.850	0.917	21.011	0.155	0.155	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.007	0.025	27.166	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	THR	0	-0.036	-0.029	24.313	0.002	0.002	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.857	-0.942	27.554	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	51	ILE	0	-0.027	-0.012	23.442	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.028	0.019	26.420	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.011	0.003	27.303	0.006	0.006	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.014	0.006	27.632	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.013	-0.027	26.386	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.907	0.931	28.457	0.077	0.077	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.015	0.009	31.391	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	PHE	0	-0.033	-0.023	30.213	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.004	-0.010	26.776	0.004	0.004	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.830	-0.899	31.270	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	61	GLN	0	-0.067	-0.018	34.575	0.007	0.007	0.000	0.000	0.000	0.000
57	A	62	GLY	0	-0.025	-0.009	33.446	0.002	0.002	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.848	0.927	32.290	0.080	0.080	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.022	-0.012	26.572	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	65	ILE	0	0.019	0.012	24.897	0.004	0.004	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.020	0.018	26.457	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.760	-0.880	24.354	-0.190	-0.190	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.849	-0.928	23.403	-0.184	-0.184	0.000	0.000	0.000	0.000
64	A	69	VAL	0	-0.037	-0.022	23.595	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.003	0.004	20.407	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	71	THR	0	0.011	-0.005	18.527	-0.029	-0.029	0.000	0.000	0.000	0.000
67	A	72	ARG	1	0.889	0.954	18.465	0.163	0.163	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.009	0.001	18.714	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.024	0.013	15.543	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.025	-0.001	14.037	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	76	HIS	0	-0.055	-0.025	13.745	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.909	-0.965	12.467	-0.352	-0.352	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.004	-0.006	9.604	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.931	0.974	9.000	0.268	0.268	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.060	-0.021	10.096	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.018	0.010	7.407	0.049	0.049	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.002	0.013	4.787	-0.352	-0.245	-0.001	-0.011	-0.094	0.000
78	A	83	GLN	0	0.038	0.022	2.993	-1.835	-0.425	0.663	-0.667	-1.405	-0.007
79	A	84	TYR	0	-0.002	0.002	2.888	-1.794	-0.297	1.614	-0.854	-2.257	-0.009
80	A	85	SER	0	0.059	0.047	2.503	-4.593	-1.059	2.677	-2.129	-4.081	-0.022
81	A	86	TRP	0	-0.067	-0.051	3.243	0.336	0.277	0.048	0.437	-0.426	0.000
82	A	87	LEU	0	0.017	0.009	6.374	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.002	-0.001	9.739	0.066	0.066	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.792	-0.891	12.088	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.008	-0.014	15.606	0.014	0.014	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.025	0.003	14.976	0.025	0.025	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.030	0.023	15.309	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.883	0.924	18.247	0.156	0.156	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.006	-0.027	21.730	0.014	0.014	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.047	0.021	21.966	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	96	PRO	0	0.058	0.027	22.152	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	97	GLN	0	-0.040	-0.012	19.535	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.020	0.003	17.753	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.928	-0.964	17.457	-0.247	-0.247	0.000	0.000	0.000	0.000
95	A	100	ALA	0	-0.074	-0.051	18.558	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.015	-0.013	11.740	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.934	-0.964	13.693	-0.502	-0.502	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.921	0.972	14.903	0.269	0.269	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.076	-0.019	13.426	0.014	0.014	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.023	-0.032	8.041	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	106	GLN	0	0.042	0.036	8.181	0.165	0.165	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.050	-0.030	8.036	-0.330	-0.330	0.000	0.000	0.000	0.000
103	A	108	ASP	-1	-0.861	-0.934	5.931	-1.451	-1.451	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.096	-0.051	9.186	0.281	0.281	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.006	0.006	11.289	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.029	0.032	12.900	0.058	0.058	0.000	0.000	0.000	0.000
107	A	112	ASN	0	0.021	-0.004	16.262	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.039	-0.016	19.433	0.025	0.025	0.000	0.000	0.000	0.000
109	A	114	ASN	0	-0.032	-0.028	22.320	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.019	-0.010	25.658	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.021	0.008	28.448	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	117	PHE	0	0.068	0.020	31.972	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.878	-0.950	33.446	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.016	0.003	32.139	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	ILE	0	-0.021	-0.012	28.482	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.980	0.990	32.304	0.024	0.024	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.039	0.002	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.886	0.931	28.074	0.011	0.011	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.109	-0.069	30.576	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.046	-0.004	34.563	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.015	0.023	37.384	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.885	0.959	36.409	0.022	0.022	0.000	0.000	0.000	0.000
123	A	128	TRP	0	0.016	0.012	39.778	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.029	-0.025	40.706	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	HIS	0	0.070	0.049	44.690	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	PRO	0	-0.037	-0.030	47.300	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.015	0.020	48.247	0.000	0.000	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.043	-0.045	48.679	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.022	0.018	44.949	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.826	0.896	43.573	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	VAL	0	-0.031	-0.016	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	TYR	0	-0.001	-0.015	42.438	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.017	0.003	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	139	ILE	0	0.004	-0.017	40.528	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	GLU	-1	-0.867	-0.945	36.213	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.082	-0.039	33.962	0.003	0.003	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.057	-0.039	39.528	0.002	0.002	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.039	0.030	42.594	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.003	0.016	45.101	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.899	0.938	48.367	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	146	THR	0	0.001	0.008	51.373	0.001	0.001	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.019	-0.002	50.019	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.003	0.000	49.714	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.010	-0.002	50.829	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.725	-0.829	49.992	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.858	-0.929	49.599	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.084	-0.036	52.043	0.001	0.001	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.015	-0.034	53.483	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.011	0.020	54.952	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.917	-0.940	53.999	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	PRO	0	0.011	-0.006	52.952	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	LEU	0	-0.049	-0.002	46.944	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.019	-0.005	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.001	-0.008	41.330	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.904	0.943	34.837	0.032	0.032	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.773	-0.896	41.180	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.954	-0.972	35.681	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.895	-0.950	36.505	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.858	0.938	38.479	0.032	0.032	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.018	-0.007	39.699	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.882	-0.937	39.806	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	167	THR	0	-0.008	-0.014	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.008	0.001	34.577	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.021	-0.016	35.059	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.984	0.998	36.040	0.054	0.054	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.949	0.979	28.324	0.062	0.062	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.024	-0.024	30.607	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.984	0.993	31.537	0.045	0.045	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.039	0.035	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.000	-0.006	23.385	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.950	-0.973	27.582	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.912	-0.953	29.120	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	178	GLN	0	-0.049	-0.032	26.213	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.009	-0.026	23.497	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.991	1.017	24.586	0.070	0.070	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.007	-0.015	26.177	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	VAL	0	0.018	0.026	20.107	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.020	-0.017	21.080	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.970	-0.978	22.166	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	185	TYR	0	0.067	0.032	17.833	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	186	TYR	0	0.031	-0.012	15.335	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.021	-0.009	18.484	0.009	0.009	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.943	0.981	20.882	0.138	0.138	0.000	0.000	0.000	0.000
184	A	189	LYS	1	0.878	0.937	16.615	0.306	0.306	0.000	0.000	0.000	0.000
185	A	190	GLY	0	-0.001	0.017	16.866	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.001	0.005	12.864	0.023	0.023	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.097	-0.040	14.787	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.894	-0.938	16.089	0.064	0.064	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.036	-0.029	17.926	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.031	0.014	16.808	0.018	0.018	0.000	0.000	0.000	0.000
191	A	196	SER	0	0.020	0.015	22.207	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.001	-0.005	25.926	0.012	0.012	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.062	0.015	28.049	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.905	-0.955	28.916	0.027	0.027	0.000	0.000	0.000	0.000
195	A	200	THR	0	0.047	0.012	23.656	0.002	0.002	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.038	0.005	24.529	0.008	0.008	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.933	0.985	26.074	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	203	ILE	0	0.009	0.022	21.584	0.007	0.007	0.000	0.000	0.000	0.000
199	A	204	TRP	0	0.027	-0.002	16.075	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.031	0.019	19.692	0.017	0.017	0.000	0.000	0.000	0.000
201	A	206	TYR	0	0.021	0.014	19.791	0.024	0.024	0.000	0.000	0.000	0.000
202	A	207	VAL	0	-0.011	0.008	15.640	0.015	0.015	0.000	0.000	0.000	0.000
203	A	208	TYR	0	-0.013	-0.010	15.330	0.014	0.014	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.036	-0.002	15.162	0.059	0.059	0.000	0.000	0.000	0.000
205	A	210	PHE	0	0.007	0.000	12.902	0.064	0.064	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.002	-0.016	9.669	0.029	0.029	0.000	0.000	0.000	0.000
207	A	212	GLN	0	-0.013	0.014	10.348	0.219	0.219	0.000	0.000	0.000	0.000
208	A	213	THR	0	-0.035	-0.015	11.265	0.119	0.119	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.895	0.957	8.000	-0.090	-0.090	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.008	0.000	4.586	0.472	0.524	-0.001	-0.008	-0.043	0.000
211	A	216	PRO	0	0.021	0.019	5.110	-0.356	-0.356	0.000	0.000	0.000	0.000
212	A	217	GLN	0	0.021	0.018	8.097	-0.150	-0.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)