FMO DATABASE

FMODB ID: 3JNQL

Calculation Name: 3DTO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DTO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K916

Base Structure: X-ray

Registration Date: 2023-09-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2155642.95607
FMO2-HF: Nuclear repulsion	2076242.600477
FMO2-HF: Total energy	-79400.355594
FMO2-MP2: Total energy	-79630.678615

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:2:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-20.815	-17.412	7.237	-4.615	-6.025	0.03

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.007

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	4	GLN	0	0.002	-0.002	3.189	-2.158	1.144	0.215	-1.704	-1.813	0.005
4	A	5	ALA	0	0.023	0.004	2.095	-9.229	-10.034	6.998	-2.671	-3.522	0.023
5	A	6	ILE	0	0.010	0.033	3.530	-4.384	-3.547	0.025	-0.238	-0.624	0.002
6	A	7	LEU	0	0.050	0.020	5.591	-1.211	-1.142	-0.001	-0.002	-0.066	0.000
7	A	8	GLN	0	-0.031	-0.018	6.188	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.032	-0.023	6.775	-0.791	-0.791	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.034	0.026	9.378	-0.286	-0.286	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.846	-0.910	11.138	0.846	0.846	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.047	-0.030	12.397	-0.142	-0.142	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.046	-0.016	13.616	-0.097	-0.097	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.059	0.020	15.340	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.924	0.975	16.797	-0.357	-0.357	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.817	0.896	17.867	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.093	-0.057	19.910	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.047	0.046	21.104	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.119	-0.066	22.610	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.872	-0.920	24.262	0.029	0.029	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.805	-0.891	26.946	0.046	0.046	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.064	-0.037	29.305	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.055	-0.018	29.021	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.032	0.007	28.969	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.057	-0.043	27.910	0.018	0.018	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.823	-0.911	25.330	0.170	0.170	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.116	0.048	16.559	0.025	0.025	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.070	-0.042	21.465	0.055	0.055	0.000	0.000	0.000	0.000
28	A	29	HIS	1	0.776	0.896	23.213	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.070	0.060	18.089	0.037	0.037	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.808	0.909	15.570	-0.617	-0.617	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.759	0.840	18.517	-0.196	-0.196	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.043	0.037	20.015	0.020	0.020	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.014	-0.006	14.331	0.032	0.032	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.046	-0.035	15.802	0.076	0.076	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.047	0.002	17.875	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.061	0.027	17.610	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.839	0.906	12.583	-1.279	-1.279	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.019	0.000	16.097	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.004	-0.008	18.896	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.038	0.022	17.384	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.824	-0.904	14.502	1.006	1.006	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.023	-0.015	16.982	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.766	-0.865	20.430	0.212	0.212	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.718	0.864	17.132	-0.462	-0.462	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.008	0.033	16.826	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.797	-0.913	10.774	0.176	0.176	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.005	-0.019	11.636	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.010	0.015	6.877	0.143	0.143	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.038	0.028	10.262	0.040	0.040	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.018	-0.009	12.902	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.021	-0.018	11.492	0.103	0.103	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.005	0.002	8.743	0.022	0.022	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.021	0.017	12.700	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.021	-0.019	16.271	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.056	-0.032	12.089	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.012	-0.027	13.400	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.056	-0.017	17.935	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.782	-0.898	20.966	0.184	0.184	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.075	-0.019	18.811	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.037	-0.019	22.062	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.965	-0.975	25.081	0.016	0.016	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.791	-0.901	26.233	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.028	-0.026	24.690	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.008	0.003	23.433	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.939	0.962	21.161	0.194	0.194	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.076	-0.052	20.100	0.009	0.009	0.000	0.000	0.000	0.000
67	A	75	GLN	0	0.017	0.009	19.125	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	76	LEU	0	0.013	0.008	16.507	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	77	ILE	0	-0.013	-0.001	15.036	-0.042	-0.042	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.805	-0.895	14.912	-0.449	-0.449	0.000	0.000	0.000	0.000
71	A	79	TRP	0	-0.032	-0.020	9.431	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.013	-0.006	10.514	-0.093	-0.093	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.919	-0.965	10.109	-0.949	-0.949	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.064	-0.026	10.537	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.072	-0.026	6.978	-0.206	-0.206	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.021	-0.015	5.679	-1.068	-1.068	0.000	0.000	0.000	0.000
77	A	85	VAL	0	-0.035	-0.013	6.781	-0.394	-0.394	0.000	0.000	0.000	0.000
78	A	86	PRO	0	0.003	0.006	6.738	0.337	0.337	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.043	0.000	9.716	0.142	0.142	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.012	0.002	13.267	0.055	0.055	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.807	0.893	7.440	0.532	0.532	0.000	0.000	0.000	0.000
82	A	90	ILE	0	0.004	0.029	11.777	0.153	0.153	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.891	-0.957	13.171	-0.297	-0.297	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.056	-0.045	15.231	0.046	0.046	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.020	-0.052	13.495	0.099	0.099	0.000	0.000	0.000	0.000
86	A	94	MET	0	-0.046	-0.016	15.919	0.055	0.055	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.918	-0.950	18.967	-0.040	-0.040	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.010	0.011	18.446	0.025	0.025	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.041	-0.008	18.417	0.010	0.010	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.047	-0.026	21.850	0.010	0.010	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.057	-0.029	24.307	0.011	0.011	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.072	-0.019	23.534	0.018	0.018	0.000	0.000	0.000	0.000
93	A	111	ALA	0	0.038	0.014	24.096	0.006	0.006	0.000	0.000	0.000	0.000
94	A	112	THR	0	0.040	0.016	19.982	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	113	ARG	1	0.831	0.900	20.827	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.793	-0.909	15.950	0.166	0.166	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.042	0.018	18.930	0.034	0.034	0.000	0.000	0.000	0.000
98	A	116	MET	0	-0.010	-0.007	21.555	0.014	0.014	0.000	0.000	0.000	0.000
99	A	117	VAL	0	0.016	0.013	19.441	0.012	0.012	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.004	0.002	18.376	0.028	0.028	0.000	0.000	0.000	0.000
101	A	119	GLN	0	0.034	0.020	21.104	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.740	-0.850	24.821	0.180	0.180	0.000	0.000	0.000	0.000
103	A	121	ALA	0	-0.015	-0.014	21.730	0.000	0.000	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.810	-0.896	23.636	0.204	0.204	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.846	0.928	25.287	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	124	LEU	0	0.014	-0.006	25.523	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.749	-0.843	26.160	0.249	0.249	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.041	-0.007	28.066	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	127	LEU	0	0.022	0.005	31.080	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.033	-0.010	31.651	0.016	0.016	0.000	0.000	0.000	0.000
111	A	129	ALA	0	-0.003	-0.010	33.062	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	130	ILE	0	-0.008	0.000	28.065	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.053	0.041	32.234	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.017	0.000	33.953	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	133	ALA	0	0.001	-0.003	34.930	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.859	0.913	29.403	-0.181	-0.181	0.000	0.000	0.000	0.000
117	A	135	THR	0	0.019	0.011	35.487	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	136	PHE	0	0.005	-0.003	38.469	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.016	-0.004	37.251	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	138	TYR	0	-0.004	-0.009	33.664	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.001	-0.026	39.464	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.003	0.004	42.714	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	141	ASN	0	-0.052	-0.026	40.394	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	142	LYN	0	-0.035	0.010	41.089	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.029	0.006	44.307	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	144	GLN	0	-0.016	0.004	44.952	0.000	0.000	0.000	0.000	0.000	0.000
127	A	145	PRO	0	0.008	0.006	47.680	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.022	-0.003	45.541	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	TYR	0	-0.003	-0.021	47.099	0.004	0.004	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.836	-0.923	49.882	0.049	0.049	0.000	0.000	0.000	0.000
131	A	149	PRO	0	-0.041	-0.013	53.206	0.001	0.001	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.954	-0.972	55.412	0.042	0.042	0.000	0.000	0.000	0.000
133	A	151	LEU	0	-0.069	-0.025	51.334	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.011	-0.001	53.264	0.003	0.003	0.000	0.000	0.000	0.000
135	A	153	ILE	0	-0.011	-0.017	48.264	0.002	0.002	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.735	0.829	46.379	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	155	GLU	-1	-0.846	-0.884	48.481	0.050	0.050	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.123	-0.087	49.671	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	157	MET	0	-0.031	-0.005	43.212	0.000	0.000	0.000	0.000	0.000	0.000
140	A	158	THR	0	-0.021	-0.021	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	159	VAL	0	-0.004	0.007	45.958	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.776	-0.898	48.128	0.040	0.040	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.797	-0.874	41.405	0.062	0.062	0.000	0.000	0.000	0.000
144	A	162	TYR	0	0.078	0.002	40.448	0.002	0.002	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.854	0.946	45.343	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.064	-0.060	47.770	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	GLY	0	-0.004	0.017	49.113	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.901	0.950	48.377	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	167	SER	0	0.034	-0.001	46.651	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.023	-0.023	47.445	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.028	0.020	42.976	0.002	0.002	0.000	0.000	0.000	0.000
152	A	170	ILE	0	-0.007	-0.008	43.331	0.005	0.005	0.000	0.000	0.000	0.000
153	A	171	ASN	0	-0.004	0.014	45.222	0.004	0.004	0.000	0.000	0.000	0.000
154	A	172	HIS	0	0.031	0.014	37.636	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	PHE	0	0.010	0.010	38.483	0.004	0.004	0.000	0.000	0.000	0.000
156	A	174	TYR	0	0.056	0.028	41.478	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.779	-0.844	43.949	0.060	0.060	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.803	0.882	38.224	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.011	0.018	35.223	0.004	0.004	0.000	0.000	0.000	0.000
160	A	178	PHE	0	-0.037	-0.036	37.206	0.009	0.009	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.824	0.914	38.266	-0.084	-0.084	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.041	0.002	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	181	LYN	0	0.011	0.026	33.535	0.007	0.007	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.899	-0.949	34.187	0.112	0.112	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.022	-0.019	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.049	0.033	28.981	0.007	0.007	0.000	0.000	0.000	0.000
167	A	185	ASN	0	-0.089	-0.068	27.594	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	186	THR	0	-0.047	-0.034	23.980	0.000	0.000	0.000	0.000	0.000	0.000
169	A	187	GLU	-1	-0.880	-0.942	27.036	0.159	0.159	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.044	-0.046	23.806	0.007	0.007	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.022	0.008	26.699	0.010	0.010	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.862	0.919	27.385	-0.142	-0.142	0.000	0.000	0.000	0.000
173	A	191	GLN	0	-0.014	0.002	29.397	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	192	LEU	0	0.006	-0.002	24.821	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	193	ALA	0	0.012	0.001	29.469	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	194	LYS	1	0.979	0.986	31.807	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.978	-0.985	30.283	0.243	0.243	0.000	0.000	0.000	0.000
178	A	196	ARG	1	0.874	0.911	26.000	-0.276	-0.276	0.000	0.000	0.000	0.000
179	A	197	HIS	0	-0.033	-0.022	33.493	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.016	0.006	36.735	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	199	PHE	0	-0.003	0.009	36.126	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	200	MET	0	-0.036	0.020	36.072	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.873	-0.926	39.253	0.102	0.102	0.000	0.000	0.000	0.000
184	A	202	GLN	0	-0.041	-0.033	41.530	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.009	-0.005	40.616	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.003	-0.010	42.705	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.794	-0.853	45.070	0.093	0.093	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.806	0.904	45.726	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.022	0.009	46.007	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.011	0.003	47.979	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.039	-0.036	50.363	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.951	-0.988	48.916	0.088	0.088	0.000	0.000	0.000	0.000
193	A	211	TRP	0	-0.038	-0.015	51.204	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	212	ASN	0	-0.095	-0.046	53.645	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	213	GLY	0	-0.044	-0.015	56.138	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)