FMO DATABASE

FMODB ID: JQM39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2153620.941101
FMO2-HF: Nuclear repulsion	2074222.028385
FMO2-HF: Total energy	-79398.912716
FMO2-MP2: Total energy	-79629.441408

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.
-22.471	-18.519	8.138	-5.066	-7.024	0.037

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 : 0.009 / q_NPA : -0.008

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	-0.012	-0.005	3.289	-2.759	1.332	0.149	-2.129	-2.111	0.006
4	A	5	ALA	0	0.024	0.007	2.093	-7.794	-9.545	7.779	-2.598	-3.430	0.024
5	A	6	ILE	0	0.020	0.018	2.948	-6.614	-5.078	0.212	-0.332	-1.416	0.007
6	A	7	LEU	0	0.053	0.024	4.990	-1.824	-1.760	-0.001	-0.006	-0.057	0.000
7	A	8	GLN	0	-0.019	-0.001	6.260	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.038	-0.011	6.762	-0.935	-0.935	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.051	0.032	9.198	-0.375	-0.375	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-1.006	-1.012	10.754	0.992	0.992	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.032	-0.014	12.343	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.042	-0.015	13.635	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.055	0.020	15.191	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.931	0.980	16.755	-0.467	-0.467	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.881	0.922	17.745	-0.195	-0.195	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.064	-0.032	19.697	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.088	0.063	21.011	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.166	-0.077	22.568	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.957	-0.979	24.574	0.110	0.110	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.833	-0.908	27.143	0.096	0.096	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.056	-0.031	29.422	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.037	-0.008	29.008	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.045	0.013	28.863	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.063	-0.044	27.657	0.024	0.024	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.876	-0.923	25.485	0.212	0.212	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.146	0.052	16.204	0.010	0.010	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.050	-0.033	21.605	0.050	0.050	0.000	0.000	0.000	0.000
28	A	29	HIS	1	0.779	0.911	22.671	-0.214	-0.214	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.108	0.061	18.170	0.022	0.022	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.921	0.987	17.359	-0.532	-0.532	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.758	0.842	18.881	-0.225	-0.225	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.016	0.043	20.151	0.016	0.016	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.032	-0.004	14.566	0.016	0.016	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.061	-0.047	16.084	0.041	0.041	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.057	-0.007	17.913	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.078	0.032	17.586	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.873	0.927	12.779	-1.086	-1.086	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.037	0.006	16.425	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.025	-0.038	19.116	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.060	0.030	17.369	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.832	-0.913	14.810	0.771	0.771	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.021	-0.009	17.525	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.777	-0.888	20.621	0.139	0.139	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.731	0.866	17.515	-0.319	-0.319	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.012	0.030	16.824	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.784	-0.915	10.993	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.040	-0.045	12.079	0.027	0.027	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.001	0.013	6.406	0.055	0.055	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.038	0.034	10.546	0.132	0.132	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.004	0.015	13.066	0.048	0.048	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.001	-0.012	11.398	0.092	0.092	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.012	-0.011	8.489	0.047	0.047	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.002	-0.002	12.577	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.014	-0.019	16.239	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.056	-0.031	12.093	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.014	-0.026	13.174	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.084	-0.035	18.050	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.829	-0.903	20.849	0.212	0.212	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.054	-0.036	18.552	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.019	0.003	21.634	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.970	-0.976	24.766	0.054	0.054	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.838	-0.931	26.200	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	71	THR	0	0.003	-0.017	24.101	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.007	0.019	22.717	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.982	0.999	20.166	0.139	0.139	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.083	-0.061	19.199	0.010	0.010	0.000	0.000	0.000	0.000
67	A	75	GLN	0	0.042	0.018	18.389	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.019	-0.010	15.776	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	77	ILE	0	-0.020	-0.016	14.512	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.822	-0.893	14.746	-0.314	-0.314	0.000	0.000	0.000	0.000
71	A	79	TRP	0	-0.030	-0.022	8.923	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.020	-0.013	9.958	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.873	-0.946	9.513	-0.816	-0.816	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.115	-0.042	10.161	-0.241	-0.241	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.022	-0.016	6.248	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.071	-0.031	4.967	-1.173	-1.161	-0.001	-0.001	-0.010	0.000
77	A	85	VAL	0	-0.036	-0.014	6.389	-0.451	-0.451	0.000	0.000	0.000	0.000
78	A	86	PRO	0	0.006	0.005	6.426	0.336	0.336	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.063	0.010	9.374	0.145	0.145	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.016	0.010	13.014	0.073	0.073	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.843	0.908	7.540	0.837	0.837	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.014	0.015	11.517	0.170	0.170	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.906	-0.964	12.918	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.048	-0.037	14.792	0.040	0.040	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.063	-0.059	13.184	0.089	0.089	0.000	0.000	0.000	0.000
86	A	94	MET	0	-0.026	-0.007	15.549	0.042	0.042	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.890	-0.942	18.353	-0.074	-0.074	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.039	-0.013	18.554	0.017	0.017	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.084	-0.014	17.926	0.015	0.015	0.000	0.000	0.000	0.000
90	A	98	ASN	0	-0.027	-0.010	21.427	0.007	0.007	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.034	-0.005	24.515	0.012	0.012	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.037	-0.012	23.753	0.008	0.008	0.000	0.000	0.000	0.000
93	A	111	ALA	0	0.029	0.012	24.507	0.005	0.005	0.000	0.000	0.000	0.000
94	A	112	THR	0	0.034	0.002	19.765	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	113	ARG	1	0.847	0.912	21.150	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.792	-0.911	15.900	0.072	0.072	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.056	0.025	19.129	0.042	0.042	0.000	0.000	0.000	0.000
98	A	116	MET	0	-0.016	-0.012	21.683	0.019	0.019	0.000	0.000	0.000	0.000
99	A	117	VAL	0	-0.024	0.010	19.407	0.014	0.014	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.005	-0.005	18.379	0.029	0.029	0.000	0.000	0.000	0.000
101	A	119	GLN	0	0.015	0.001	21.096	0.004	0.004	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.748	-0.853	24.791	0.164	0.164	0.000	0.000	0.000	0.000
103	A	121	ALA	0	0.011	0.012	21.590	0.000	0.000	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.766	-0.905	23.499	0.218	0.218	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.895	0.959	24.932	-0.133	-0.133	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.024	-0.015	25.618	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.787	-0.873	25.943	0.257	0.257	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.043	-0.012	27.970	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	127	LEU	0	0.016	0.010	31.126	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.030	-0.026	31.457	0.016	0.016	0.000	0.000	0.000	0.000
111	A	129	ALA	0	0.011	0.003	33.109	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	130	ILE	0	-0.001	0.001	28.090	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.052	0.042	32.335	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	132	ILE	0	-0.001	0.001	33.796	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.023	-0.012	34.832	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.877	0.909	29.121	-0.191	-0.191	0.000	0.000	0.000	0.000
117	A	135	THR	0	0.018	0.011	35.338	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	136	PHE	0	0.011	0.001	38.292	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.037	-0.001	37.103	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	138	TYR	0	0.027	0.001	33.515	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.020	-0.020	39.347	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.020	0.012	42.473	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	141	ASN	0	-0.065	-0.027	40.383	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	142	LYN	0	-0.042	0.001	41.063	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.020	0.015	44.200	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	144	GLN	0	-0.037	-0.011	44.951	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	145	PRO	0	-0.001	0.001	47.792	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.002	-0.013	45.777	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	TYR	0	0.010	-0.030	47.194	0.003	0.003	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.856	-0.931	49.900	0.050	0.050	0.000	0.000	0.000	0.000
131	A	149	PRO	0	-0.042	-0.009	53.191	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.950	-0.965	55.232	0.042	0.042	0.000	0.000	0.000	0.000
133	A	151	LEU	0	-0.067	-0.024	51.451	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.019	-0.003	53.748	0.002	0.002	0.000	0.000	0.000	0.000
135	A	153	ILE	0	-0.010	-0.016	48.665	0.002	0.002	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.801	0.889	46.632	-0.057	-0.057	0.000	0.000	0.000	0.000
137	A	155	GLU	-1	-0.862	-0.903	48.854	0.046	0.046	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.099	-0.074	49.498	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	MET	0	-0.028	-0.014	43.360	0.001	0.001	0.000	0.000	0.000	0.000
140	A	158	THR	0	-0.064	-0.041	44.973	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	159	VAL	0	0.006	0.016	45.336	0.001	0.001	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.874	-0.949	47.563	0.045	0.045	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.777	-0.879	41.409	0.067	0.067	0.000	0.000	0.000	0.000
144	A	162	TYR	0	0.056	-0.015	39.961	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.886	0.967	45.037	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.073	-0.064	47.510	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	GLY	0	0.007	0.007	49.361	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.913	0.972	48.388	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	167	SER	0	0.021	-0.003	46.245	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	THR	0	-0.027	-0.019	47.337	0.001	0.001	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.058	0.034	43.099	0.002	0.002	0.000	0.000	0.000	0.000
152	A	170	ILE	0	0.022	0.007	43.388	0.004	0.004	0.000	0.000	0.000	0.000
153	A	171	ASN	0	0.021	0.023	44.865	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	HIS	0	0.049	0.026	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	173	PHE	0	-0.022	-0.016	38.424	0.005	0.005	0.000	0.000	0.000	0.000
156	A	174	TYR	0	0.040	0.017	41.488	0.002	0.002	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.829	-0.884	43.512	0.063	0.063	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.863	0.912	38.075	-0.076	-0.076	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.016	0.005	35.124	0.003	0.003	0.000	0.000	0.000	0.000
160	A	178	PHE	0	0.017	-0.018	37.076	0.006	0.006	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.811	0.942	38.777	-0.075	-0.075	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.048	0.001	33.030	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	181	LYN	0	-0.020	0.008	33.780	0.003	0.003	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.923	-0.966	34.235	0.095	0.095	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.024	-0.013	33.525	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.074	0.008	29.034	0.008	0.008	0.000	0.000	0.000	0.000
167	A	185	ASN	0	-0.073	-0.057	27.463	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	186	THR	0	-0.061	-0.032	24.037	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	187	GLU	-1	-0.870	-0.931	26.835	0.118	0.118	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.054	-0.041	24.605	0.006	0.006	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.024	0.010	27.163	0.010	0.010	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.890	0.935	27.805	-0.113	-0.113	0.000	0.000	0.000	0.000
173	A	191	GLN	0	-0.002	0.010	29.361	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	192	LEU	0	0.005	-0.009	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	193	ALA	0	0.020	0.000	29.711	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	194	LYS	1	0.973	0.993	31.898	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.976	-0.988	30.834	0.205	0.205	0.000	0.000	0.000	0.000
178	A	196	ARG	1	0.868	0.930	26.425	-0.245	-0.245	0.000	0.000	0.000	0.000
179	A	197	HIS	0	-0.019	-0.013	33.936	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.025	0.018	37.035	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	199	PHE	0	0.022	0.022	36.356	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	200	MET	0	-0.019	0.030	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.867	-0.929	39.454	0.090	0.090	0.000	0.000	0.000	0.000
184	A	202	GLN	0	-0.067	-0.040	41.399	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.021	-0.026	40.898	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.009	-0.008	42.575	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.825	-0.883	44.965	0.082	0.082	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.808	0.895	45.912	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.016	0.014	46.075	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.018	0.011	48.071	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.075	-0.053	50.500	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.971	-0.985	49.060	0.084	0.084	0.000	0.000	0.000	0.000
193	A	211	TRP	0	-0.029	-0.006	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	212	ASN	0	-0.079	-0.036	53.769	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	213	GLY	0	0.004	0.005	56.769	-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:2:ASN)