FMO DATABASE

FMODB ID: 43Y6N

Calculation Name: 3DR5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DR5

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NRD3

Base Structure: X-ray

Registration Date: 2023-03-14

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2362239.918713
FMO2-HF: Nuclear repulsion	2281412.681318
FMO2-HF: Total energy	-80827.237395
FMO2-MP2: Total energy	-81065.112803

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-22.387	-21.784	16.408	-9.264	-7.748	-0.085

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.031

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	5	PHE	0	0.038	0.025	3.063	-2.025	0.514	0.014	-1.199	-1.355	0.002
4	A	6	GLU	-1	-0.770	-0.882	1.822	-20.657	-23.237	16.394	-7.902	-5.912	-0.087
5	A	7	TYR	0	-0.016	0.012	4.065	0.368	1.012	0.000	-0.163	-0.481	0.000
6	A	8	LEU	0	-0.017	-0.005	6.206	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.886	0.927	7.186	0.971	0.971	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.012	-0.016	7.696	0.140	0.140	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.045	0.002	10.188	0.027	0.027	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.033	0.004	12.297	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.858	-0.918	12.235	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.094	-0.064	13.643	0.028	0.028	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.059	-0.022	16.015	0.020	0.020	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.053	-0.029	17.447	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.972	-0.980	19.827	0.051	0.051	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.022	-0.020	21.438	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.805	-0.896	23.749	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.022	-0.001	25.570	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.002	0.005	27.973	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.003	-0.009	22.516	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.008	-0.006	23.141	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.793	0.868	24.204	0.010	0.010	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.003	-0.010	25.818	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.817	0.883	17.802	0.126	0.126	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.904	-0.939	22.631	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.856	-0.926	24.518	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.037	-0.031	22.917	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.007	0.008	21.428	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.977	-0.987	22.914	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	32	PHE	0	-0.079	-0.045	26.474	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.026	-0.002	23.138	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.070	-0.033	23.454	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.024	-0.027	20.368	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.030	0.016	19.348	0.016	0.016	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.007	0.010	16.761	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.766	-0.860	12.698	-0.341	-0.341	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.733	-0.822	14.840	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.021	-0.005	11.483	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.030	-0.046	14.715	0.025	0.025	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.003	0.004	16.778	0.024	0.024	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.017	-0.030	18.095	0.010	0.010	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.018	0.011	17.975	0.016	0.016	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.015	-0.015	20.100	0.013	0.013	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.004	-0.014	22.800	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.048	-0.031	22.147	0.011	0.011	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.007	0.006	22.674	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.022	0.004	25.888	0.005	0.005	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.017	0.018	27.909	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.098	-0.059	27.262	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.037	-0.030	28.769	0.003	0.003	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.029	0.008	31.298	0.005	0.005	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.044	0.026	35.119	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.076	-0.053	37.009	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.015	-0.009	40.224	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.040	-0.027	36.123	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.022	-0.026	38.492	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.004	0.022	35.613	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.006	0.002	30.555	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.037	-0.019	31.347	0.004	0.004	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.009	0.007	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.032	-0.015	28.429	0.006	0.006	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.059	0.004	24.135	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.063	0.037	25.847	0.008	0.008	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.031	0.033	24.051	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.038	-0.027	26.005	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.033	0.006	28.476	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.021	0.023	20.887	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	VAL	0	-0.013	-0.013	22.493	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.027	-0.015	24.702	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.008	0.001	26.701	0.005	0.005	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.017	-0.012	19.679	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.001	0.013	25.098	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.009	-0.027	27.563	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.011	0.019	26.514	0.006	0.006	0.000	0.000	0.000	0.000
75	A	77	GLY	0	-0.002	0.006	28.910	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.084	-0.023	29.800	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.049	0.025	32.274	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.837	-0.924	35.725	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.130	-0.045	38.404	0.001	0.001	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.046	-0.022	36.212	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.034	-0.029	36.998	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.046	0.045	30.239	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.026	-0.018	34.139	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	CYS	0	0.018	0.023	32.014	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.029	-0.024	31.931	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.733	-0.860	30.653	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.013	-0.006	32.528	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.882	-0.934	33.093	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.044	-0.036	35.455	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.834	-0.929	31.903	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	93	HIS	1	0.892	0.938	30.884	0.068	0.068	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.036	0.045	32.729	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.880	0.931	35.559	0.025	0.025	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.049	0.031	30.458	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.022	0.012	31.475	0.002	0.002	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.866	0.910	32.414	0.035	0.035	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.052	-0.019	34.299	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.053	0.036	28.464	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.009	-0.022	30.132	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.828	0.913	33.727	0.016	0.016	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.830	-0.881	33.580	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.032	0.033	31.610	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.012	-0.004	33.562	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.030	-0.026	30.929	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.002	-0.012	36.828	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.038	-0.006	39.164	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.039	0.002	40.332	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.859	0.934	35.404	0.028	0.028	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.006	0.005	34.842	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.876	0.933	36.674	0.044	0.044	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.009	-0.010	32.788	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.040	-0.010	36.536	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.011	0.001	36.847	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.045	-0.029	36.822	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.947	0.952	35.255	0.056	0.056	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.044	0.010	31.392	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.029	0.011	32.823	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.847	-0.902	35.995	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.023	-0.020	36.962	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	MET	0	0.026	0.023	32.734	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.019	0.003	37.880	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.838	0.913	41.053	0.045	0.045	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.036	-0.003	37.074	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.005	0.009	41.080	0.000	0.000	0.000	0.000	0.000	0.000
125	A	127	ASN	0	0.060	0.002	40.176	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.862	-0.915	38.894	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.015	-0.012	38.866	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	TYR	0	0.015	0.021	34.510	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.070	0.054	32.163	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.014	0.006	26.151	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.007	-0.007	28.860	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.056	0.029	20.992	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.018	-0.011	24.771	0.010	0.010	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.040	-0.034	19.431	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	137	VAL	0	-0.029	-0.013	23.858	0.011	0.011	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.041	-0.005	24.029	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.009	-0.005	22.584	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.023	-0.022	24.880	0.008	0.008	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.881	-0.907	28.289	-0.089	-0.089	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.009	0.016	22.652	0.006	0.006	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.857	0.931	27.302	0.082	0.082	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.016	0.006	29.859	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.005	-0.012	27.079	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.007	0.003	28.320	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.829	-0.881	30.818	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.040	-0.020	34.001	0.004	0.004	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.040	0.002	31.344	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.009	0.015	30.178	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.006	-0.002	34.087	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.003	0.006	35.418	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.005	0.018	30.461	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.836	0.926	34.973	0.043	0.043	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.873	0.920	34.832	0.044	0.044	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.035	-0.014	33.033	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.013	0.004	31.646	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.026	-0.026	26.641	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.010	0.012	26.785	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.008	-0.017	21.666	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	LEU	0	-0.005	-0.008	22.252	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.059	0.018	18.765	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.824	-0.908	15.950	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.008	0.002	17.402	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.027	-0.008	15.965	0.016	0.016	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.010	0.001	16.229	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.878	-0.948	11.123	-0.575	-0.575	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.045	-0.014	11.931	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.093	-0.056	14.459	0.023	0.023	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.015	-0.005	16.843	0.024	0.024	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.008	-0.020	19.017	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.758	-0.813	17.919	-0.188	-0.188	0.000	0.000	0.000	0.000
171	A	173	GLN	0	-0.017	-0.019	20.405	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.075	-0.061	20.197	0.009	0.009	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.868	0.916	15.417	0.261	0.261	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.856	0.921	22.100	0.114	0.114	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.767	-0.883	23.404	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.778	0.848	24.674	0.134	0.134	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.779	-0.870	23.261	-0.133	-0.133	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.021	0.000	21.204	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	181	GLN	0	-0.070	-0.022	22.802	0.005	0.005	0.000	0.000	0.000	0.000
180	A	182	ALA	0	0.007	0.009	26.255	0.005	0.005	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.035	0.017	21.349	0.003	0.003	0.000	0.000	0.000	0.000
182	A	184	ARG	0	0.046	0.035	22.216	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.935	-0.959	24.563	-0.087	-0.087	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.008	-0.005	24.964	0.005	0.005	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.784	-0.870	21.857	-0.137	-0.137	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.861	-0.922	24.404	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.030	-0.037	27.387	0.007	0.007	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.001	0.000	24.924	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.708	0.824	23.499	0.114	0.114	0.000	0.000	0.000	0.000
190	A	192	SER	0	-0.081	-0.037	27.662	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.036	-0.008	30.317	0.005	0.005	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.856	-0.921	32.302	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	195	GLY	0	-0.049	-0.032	34.991	0.001	0.001	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.015	-0.010	30.146	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.034	-0.018	27.839	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	VAL	0	0.038	0.019	23.191	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.028	-0.011	20.367	0.002	0.002	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.859	0.910	17.625	0.142	0.142	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.003	0.001	14.924	0.011	0.011	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.011	0.004	9.324	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.004	-0.007	10.530	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.032	0.018	12.642	0.044	0.044	0.000	0.000	0.000	0.000
203	A	205	ALA	0	0.024	0.019	11.400	-0.091	-0.091	0.000	0.000	0.000	0.000
204	A	206	GLY	0	-0.022	-0.019	13.166	0.041	0.041	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.030	-0.007	14.510	0.042	0.042	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.014	0.002	17.070	0.011	0.011	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.037	-0.018	20.202	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.032	0.017	22.874	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.025	-0.014	26.359	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.879	0.936	29.148	0.057	0.057	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.030	0.030	32.900	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	LEU	0	0.017	-0.001	33.888	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.950	-0.979	36.653	-0.041	-0.041	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.032	-0.021	33.988	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	HIS	0	-0.005	0.006	39.283	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	HIS	0	-0.012	0.007	37.832	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)