FMO DATABASE

FMODB ID: QY5JY

Calculation Name: 3AXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AXL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1807713.011836
FMO2-HF: Nuclear repulsion	1732957.418057
FMO2-HF: Total energy	-74755.593779
FMO2-MP2: Total energy	-74969.924442

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:GLN)

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

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.
-12.63	-6.078	8.013	-5.469	-9.095	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.018

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	GLU	-1	-0.924	-0.950	3.826	-3.484	-1.749	-0.018	-0.747	-0.970	0.000
4	A	6	GLN	0	-0.020	-0.034	5.959	0.615	0.615	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.039	0.010	9.547	-0.112	-0.112	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.072	0.032	12.671	0.075	0.075	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.074	0.018	13.473	0.022	0.022	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.004	-0.008	14.387	0.054	0.054	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.061	-0.023	17.954	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.041	0.009	21.105	0.019	0.019	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.036	-0.004	23.972	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.050	0.033	27.077	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.817	-0.914	29.898	0.038	0.038	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.017	-0.020	30.763	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.897	-0.943	27.920	0.013	0.013	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.046	-0.018	26.499	0.025	0.025	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.016	0.000	22.180	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.876	-0.949	19.651	0.136	0.136	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.026	0.004	15.624	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.014	-0.017	12.797	0.094	0.094	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.025	-0.009	8.947	0.057	0.057	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.008	0.001	7.286	0.305	0.305	0.000	0.000	0.000	0.000
23	A	25	TYR	0	-0.013	-0.020	2.155	-1.256	-0.742	3.279	-1.182	-2.611	-0.003
24	A	26	SER	0	-0.021	-0.004	2.413	-4.920	-2.374	4.511	-2.969	-4.088	-0.004
25	A	27	THR	0	0.035	0.022	2.993	-1.536	-0.247	0.152	-0.468	-0.974	0.005
26	A	28	THR	0	0.069	0.029	5.470	-0.963	-0.996	-0.001	0.000	0.035	0.000
27	A	29	LEU	0	-0.065	-0.020	7.293	0.615	0.615	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.041	-0.017	8.994	-0.301	-0.301	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.005	0.011	11.661	-0.254	-0.254	0.000	0.000	0.000	0.000
30	A	32	MET	0	0.015	-0.009	9.829	0.249	0.249	0.000	0.000	0.000	0.000
31	A	40	GLN	0	-0.013	0.023	11.793	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	41	TRP	0	0.068	0.042	12.593	0.050	0.050	0.000	0.000	0.000	0.000
33	A	42	PHE	0	-0.020	-0.018	13.258	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	43	TYR	0	-0.019	-0.010	16.592	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.038	-0.034	18.662	0.032	0.032	0.000	0.000	0.000	0.000
36	A	45	ARG	1	1.011	1.012	20.788	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	46	PRO	0	0.077	0.034	22.780	0.015	0.015	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.016	0.010	23.855	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.053	-0.018	24.928	0.005	0.005	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.968	0.987	22.368	-0.236	-0.236	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.021	0.001	16.172	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	51	VAL	0	-0.031	-0.009	19.802	0.019	0.019	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.042	-0.037	18.203	0.003	0.003	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.007	-0.003	18.604	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.032	-0.019	17.366	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	55	TYR	0	-0.044	-0.033	15.577	0.050	0.050	0.000	0.000	0.000	0.000
47	A	56	SER	0	0.002	-0.003	14.959	-0.084	-0.084	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.006	0.005	16.092	0.102	0.102	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.001	-0.025	18.596	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	59	TRP	0	-0.055	-0.016	14.245	-0.076	-0.076	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.006	0.001	17.701	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.717	-0.828	19.125	0.430	0.430	0.000	0.000	0.000	0.000
53	A	62	GLN	0	-0.054	-0.031	21.213	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.914	0.935	21.016	-0.348	-0.348	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.035	0.003	24.686	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	70	GLY	0	-0.022	-0.024	26.890	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	71	ARG	1	0.815	0.895	27.752	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	72	LEU	0	0.018	0.009	21.340	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	80	THR	0	-0.023	-0.017	22.408	0.015	0.015	0.000	0.000	0.000	0.000
60	A	81	SER	0	0.016	0.006	17.091	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	82	SER	0	-0.013	0.000	17.329	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	83	ALA	0	0.053	0.050	14.204	0.035	0.035	0.000	0.000	0.000	0.000
63	A	84	ALA	0	0.003	-0.013	14.470	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	84	SER	0	0.009	0.007	14.787	0.089	0.089	0.000	0.000	0.000	0.000
65	A	84	ASN	0	-0.047	-0.027	12.917	-0.087	-0.087	0.000	0.000	0.000	0.000
66	A	84	GLU	-1	-0.849	-0.914	9.255	1.682	1.682	0.000	0.000	0.000	0.000
67	A	85	SER	0	0.011	-0.019	8.251	-0.293	-0.293	0.000	0.000	0.000	0.000
68	A	86	ARG	1	0.833	0.927	9.321	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	87	SER	0	-0.013	0.000	11.001	0.016	0.016	0.000	0.000	0.000	0.000
70	A	88	SER	0	0.017	-0.001	12.843	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	89	LEU	0	-0.033	-0.007	15.572	0.046	0.046	0.000	0.000	0.000	0.000
72	A	90	HIS	1	0.899	0.967	18.132	-0.224	-0.224	0.000	0.000	0.000	0.000
73	A	91	ILE	0	-0.027	-0.022	20.652	0.026	0.026	0.000	0.000	0.000	0.000
74	A	92	SER	0	0.023	0.017	24.117	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	93	SER	0	-0.026	-0.015	27.766	0.003	0.003	0.000	0.000	0.000	0.000
76	A	94	SER	0	-0.032	-0.009	26.289	0.002	0.002	0.000	0.000	0.000	0.000
77	A	95	GLN	0	0.044	0.022	28.202	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.149	0.058	28.672	0.007	0.007	0.000	0.000	0.000	0.000
79	A	97	THR	0	-0.035	0.000	28.540	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	98	ASP	-1	-0.799	-0.864	24.920	0.122	0.122	0.000	0.000	0.000	0.000
81	A	99	SER	0	0.018	0.014	23.788	0.004	0.004	0.000	0.000	0.000	0.000
82	A	100	GLY	0	-0.063	-0.028	22.203	0.015	0.015	0.000	0.000	0.000	0.000
83	A	101	THR	0	-0.020	0.008	15.921	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.025	-0.032	16.537	0.056	0.056	0.000	0.000	0.000	0.000
85	A	103	LEU	0	0.008	0.014	11.823	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	105	ALA	0	0.005	0.012	8.413	0.152	0.152	0.000	0.000	0.000	0.000
87	A	106	ILE	0	0.019	0.009	5.041	-0.233	-0.233	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.047	0.016	7.392	0.285	0.285	0.000	0.000	0.000	0.000
89	A	108	SER	0	0.022	0.004	6.725	-0.534	-0.534	0.000	0.000	0.000	0.000
90	A	109	SER	0	0.017	0.004	8.871	-0.229	-0.229	0.000	0.000	0.000	0.000
91	A	110	SER	0	-0.006	0.007	12.319	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	113	PHE	0	0.003	-0.008	14.717	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	114	SER	0	-0.030	-0.001	9.362	-0.186	-0.186	0.000	0.000	0.000	0.000
94	A	115	LYS	1	0.951	0.972	6.842	-1.280	-1.280	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.023	0.011	8.667	0.303	0.303	0.000	0.000	0.000	0.000
96	A	117	VAL	0	-0.060	-0.029	2.871	-0.752	-0.251	0.090	-0.103	-0.487	0.000
97	A	118	PHE	0	-0.016	-0.022	6.088	0.073	0.073	0.000	0.000	0.000	0.000
98	A	119	GLY	0	0.031	0.007	6.429	0.306	0.306	0.000	0.000	0.000	0.000
99	A	120	GLN	0	-0.011	-0.019	6.215	0.115	0.115	0.000	0.000	0.000	0.000
100	A	121	GLY	0	-0.034	-0.018	9.284	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	122	THR	0	-0.027	-0.003	12.450	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.069	-0.039	14.921	0.047	0.047	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.022	0.005	18.278	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	125	SER	0	-0.002	-0.005	21.004	0.011	0.011	0.000	0.000	0.000	0.000
105	A	126	VAL	0	-0.001	0.001	24.488	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	127	VAL	0	0.001	-0.002	27.357	0.003	0.003	0.000	0.000	0.000	0.000
107	A	128	PRO	0	0.044	0.026	30.547	0.001	0.001	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.023	-0.002	34.120	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.022	-0.002	36.475	0.004	0.004	0.000	0.000	0.000	0.000
110	A	131	GLN	0	-0.033	-0.012	39.388	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	132	ASN	0	-0.039	-0.025	42.448	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	PRO	0	-0.027	-0.009	41.661	0.002	0.002	0.000	0.000	0.000	0.000
113	A	134	ASP	-1	-0.935	-0.975	43.573	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	135	PRO	0	0.014	0.017	42.792	0.000	0.000	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.034	0.034	44.623	0.000	0.000	0.000	0.000	0.000	0.000
116	A	137	VAL	0	-0.025	-0.016	44.439	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	138	TYR	0	0.018	0.014	46.816	0.000	0.000	0.000	0.000	0.000	0.000
118	A	139	GLN	0	0.045	0.007	47.974	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.020	-0.009	46.141	0.002	0.002	0.000	0.000	0.000	0.000
120	A	141	ARG	1	0.869	0.920	49.844	0.005	0.005	0.000	0.000	0.000	0.000
121	A	142	ASP	-1	-0.942	-0.953	50.822	0.006	0.006	0.000	0.000	0.000	0.000
122	A	150	VAL	0	-0.030	-0.026	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.056	-0.019	45.012	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	152	LEU	0	0.015	0.011	42.123	0.000	0.000	0.000	0.000	0.000	0.000
125	A	153	PHE	0	0.022	0.025	38.593	0.000	0.000	0.000	0.000	0.000	0.000
126	A	154	THR	0	0.006	-0.055	41.086	0.003	0.003	0.000	0.000	0.000	0.000
127	A	155	ASP	-1	-0.787	-0.857	41.462	0.000	0.000	0.000	0.000	0.000	0.000
128	A	156	PHE	0	0.037	0.040	35.854	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	157	ASP	-1	-0.768	-0.889	37.735	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.001	-0.042	33.247	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	159	GLN	0	-0.109	-0.048	33.484	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	160	THR	0	-0.006	0.010	33.635	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	161	ASN	0	-0.062	-0.044	30.862	0.005	0.005	0.000	0.000	0.000	0.000
134	A	162	VAL	0	0.041	0.028	33.112	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.047	-0.014	33.076	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	164	GLN	0	0.032	0.005	31.327	0.007	0.007	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.038	0.027	35.233	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.913	0.947	36.223	0.089	0.089	0.000	0.000	0.000	0.000
139	A	167	ASP	-1	-0.869	-0.926	38.621	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	168	SER	0	-0.023	-0.028	39.341	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.866	-0.905	40.333	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.020	-0.013	41.300	0.004	0.004	0.000	0.000	0.000	0.000
143	A	171	TYR	0	-0.062	-0.030	38.356	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	172	ILE	0	0.011	0.007	36.930	0.004	0.004	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.054	-0.011	34.718	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.880	-0.933	29.405	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	175	LYS	1	0.850	0.906	31.078	0.044	0.044	0.000	0.000	0.000	0.000
148	A	176	CYS	0	-0.089	-0.042	32.174	0.004	0.004	0.000	0.000	0.000	0.000
149	A	177	VAL	0	0.048	0.016	32.213	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	178	LEU	0	-0.058	-0.018	34.994	0.008	0.008	0.000	0.000	0.000	0.000
151	A	179	ASP	-1	-0.866	-0.959	36.576	0.047	0.047	0.000	0.000	0.000	0.000
152	A	180	MET	0	-0.028	-0.011	38.539	0.004	0.004	0.000	0.000	0.000	0.000
153	A	181	ARG	1	0.994	0.978	37.771	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	182	SER	0	-0.082	-0.034	41.837	0.001	0.001	0.000	0.000	0.000	0.000
155	A	183	MET	0	-0.040	-0.011	45.630	0.001	0.001	0.000	0.000	0.000	0.000
156	A	184	ASP	-1	-0.955	-0.971	41.211	0.037	0.037	0.000	0.000	0.000	0.000
157	A	185	PHE	0	0.015	0.018	42.514	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	186	LYS	1	0.845	0.905	35.702	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	187	SER	0	-0.035	-0.019	39.033	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	ASN	0	-0.033	-0.018	35.319	0.006	0.006	0.000	0.000	0.000	0.000
161	A	189	SER	0	-0.003	0.000	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	ALA	0	0.022	0.018	36.623	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	VAL	0	-0.006	-0.005	38.196	0.001	0.001	0.000	0.000	0.000	0.000
164	A	192	ALA	0	0.021	0.015	39.348	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	193	TRP	0	-0.020	-0.033	38.513	0.003	0.003	0.000	0.000	0.000	0.000
166	A	194	SER	0	0.082	0.049	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.092	-0.038	45.438	0.003	0.003	0.000	0.000	0.000	0.000
168	A	196	LYS	1	0.795	0.873	46.055	0.039	0.039	0.000	0.000	0.000	0.000
169	A	197	SER	0	-0.016	0.001	50.277	0.001	0.001	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.891	-0.961	50.483	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	199	PHE	0	-0.008	0.010	44.268	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.053	0.014	48.954	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	ALA	0	0.008	0.015	47.878	0.000	0.000	0.000	0.000	0.000	0.000
174	A	203	ASN	0	-0.021	-0.021	47.046	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	204	ALA	0	-0.026	0.002	43.884	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	205	PHE	0	0.054	0.007	39.610	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	206	ASN	0	0.029	0.018	41.312	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	207	ASN	0	-0.077	-0.036	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	208	SER	0	0.006	0.012	37.195	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	209	ILE	0	-0.004	0.003	36.328	0.001	0.001	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.026	-0.020	38.362	0.001	0.001	0.000	0.000	0.000	0.000
182	A	211	PRO	0	0.031	0.021	40.149	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	212	GLU	-1	-0.933	-0.963	42.809	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.938	-0.959	45.906	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.065	-0.042	44.564	0.003	0.003	0.000	0.000	0.000	0.000
186	A	215	PHE	0	-0.016	-0.021	46.838	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	216	PHE	0	0.012	-0.012	46.188	0.001	0.001	0.000	0.000	0.000	0.000
188	A	217	PRO	0	-0.038	0.000	50.841	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	SER	0	-0.041	-0.019	54.017	-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:3:GLN)