FMO DATABASE

FMODB ID: YV732

Calculation Name: 5VO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VO5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VKJ9

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:

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1579693.433064
FMO2-HF: Nuclear repulsion	1508284.662152
FMO2-HF: Total energy	-71408.770912
FMO2-MP2: Total energy	-71615.143395

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.
-55.931	-53.565	22.088	-12.712	-11.741	-0.026

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 : 0.000 / q_NPA : -0.015

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	LEU	0	-0.018	0.010	2.503	-7.236	-2.667	2.027	-3.093	-3.502	0.023
4	A	6	GLU	-1	-0.812	-0.901	1.775	-41.181	-43.982	20.050	-9.443	-7.806	-0.051
5	A	7	ALA	0	0.038	0.028	3.883	-3.838	-3.374	0.012	-0.170	-0.306	0.002
6	A	8	LEU	0	-0.040	-0.022	5.556	-1.134	-1.134	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.053	-0.053	6.427	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.012	-0.004	6.357	-0.484	-0.484	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.865	0.919	9.324	-0.528	-0.528	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.001	0.014	11.061	-0.168	-0.168	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.831	-0.896	11.650	0.285	0.285	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.919	0.985	13.904	-0.172	-0.172	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.007	-0.022	15.187	-0.106	-0.106	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.017	-0.007	15.852	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.082	-0.048	18.113	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.004	-0.016	20.005	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.809	-0.898	21.612	0.243	0.243	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.003	0.004	22.627	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.022	0.012	24.237	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.002	-0.008	25.958	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.744	0.851	26.203	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.016	0.018	29.225	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.835	-0.904	29.601	0.063	0.063	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.054	-0.022	32.318	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.019	0.023	30.804	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.054	0.008	30.861	0.015	0.015	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.003	-0.003	30.984	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.912	0.950	26.698	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.005	-0.009	26.804	0.020	0.020	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.821	0.893	26.505	-0.123	-0.123	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.794	0.864	25.961	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.002	-0.012	21.158	0.030	0.030	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.030	0.024	21.737	0.039	0.039	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.673	0.777	22.525	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.017	0.025	18.045	0.043	0.043	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.010	0.003	17.391	0.094	0.094	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.946	0.981	17.641	-0.261	-0.261	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.021	0.019	17.627	0.024	0.024	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.007	-0.009	11.132	0.127	0.127	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.880	-0.933	13.676	0.817	0.817	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.939	-0.971	15.638	0.715	0.715	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.016	-0.012	12.379	0.067	0.067	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.019	-0.012	10.205	0.279	0.279	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.807	0.897	11.998	-0.622	-0.622	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.038	-0.018	14.151	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.040	0.020	4.675	0.711	0.845	-0.001	-0.006	-0.127	0.000
47	A	49	LYS	1	0.922	0.959	10.343	-1.533	-1.533	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.042	-0.008	11.644	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.004	0.010	11.698	-0.155	-0.155	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.893	0.956	12.754	-0.868	-0.868	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.002	-0.003	13.255	0.150	0.150	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.029	0.012	10.725	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.015	0.010	13.490	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.028	-0.015	8.053	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.918	-0.953	13.689	0.402	0.402	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.971	-0.978	16.773	0.438	0.438	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.054	-0.009	12.544	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.050	0.050	16.091	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.015	-0.005	12.848	0.096	0.096	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.009	0.014	14.225	-0.052	-0.052	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.038	-0.002	15.768	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.025	0.016	15.921	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.025	-0.002	11.525	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.026	0.020	10.181	0.004	0.004	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.041	0.010	39.144	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.052	0.011	35.870	0.003	0.003	0.000	0.000	0.000	0.000
67	A	78	THR	0	0.021	0.015	33.094	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.054	0.024	34.303	0.004	0.004	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.875	-0.938	36.944	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.034	-0.013	31.943	0.006	0.006	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.037	0.024	31.901	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	GLN	0	0.009	0.011	33.591	0.013	0.013	0.000	0.000	0.000	0.000
73	A	84	LYS	1	0.925	0.954	34.568	0.014	0.014	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.011	0.023	28.363	0.008	0.008	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.972	0.982	32.189	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.959	-0.964	34.339	0.036	0.036	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.019	-0.031	31.145	0.007	0.007	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.798	-0.905	30.086	0.059	0.059	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.068	-0.044	32.450	0.012	0.012	0.000	0.000	0.000	0.000
80	A	91	MET	0	-0.047	-0.013	35.281	0.007	0.007	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.007	0.007	28.908	0.008	0.008	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.009	0.005	32.203	0.013	0.013	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.988	0.994	33.664	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.887	0.962	33.672	-0.118	-0.118	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.004	-0.003	30.283	0.004	0.004	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.904	-0.955	32.892	0.106	0.106	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.009	-0.008	35.966	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.027	-0.021	31.745	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.750	-0.834	31.432	0.173	0.173	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.033	0.026	34.703	0.003	0.003	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.948	0.983	37.701	-0.120	-0.120	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.024	-0.020	31.749	0.002	0.002	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.922	-0.960	36.034	0.138	0.138	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.896	-0.943	38.074	0.109	0.109	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.903	-0.982	38.042	0.128	0.128	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.010	0.001	35.735	0.002	0.002	0.000	0.000	0.000	0.000
97	A	108	ASN	0	-0.005	-0.002	38.874	0.000	0.000	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.031	-0.010	42.422	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	110	ALA	0	-0.005	-0.011	39.967	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.916	0.948	38.575	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.933	0.976	43.065	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	113	ASN	0	-0.106	-0.064	45.730	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.036	0.033	43.542	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	SER	0	0.002	-0.001	45.033	0.001	0.001	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.932	0.984	48.209	-0.097	-0.097	0.000	0.000	0.000	0.000
106	A	117	ASN	0	0.034	0.012	49.018	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.960	0.964	43.594	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.762	-0.886	44.789	0.131	0.131	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.032	-0.011	44.724	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.021	0.014	42.849	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	LEU	0	-0.010	-0.002	38.864	0.009	0.009	0.000	0.000	0.000	0.000
112	A	123	GLN	0	0.013	-0.002	39.631	0.007	0.007	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.016	0.011	39.994	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.026	0.013	36.085	0.008	0.008	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.903	0.954	34.285	-0.178	-0.178	0.000	0.000	0.000	0.000
116	A	127	LYS	1	0.908	0.966	35.161	-0.116	-0.116	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.836	0.909	31.612	-0.224	-0.224	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.973	0.988	28.241	-0.281	-0.281	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.846	-0.904	30.469	0.214	0.214	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.007	-0.005	31.488	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.782	-0.881	28.406	0.248	0.248	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.874	0.935	26.760	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.058	-0.041	27.109	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.020	-0.011	28.294	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	136	GLN	0	-0.001	-0.002	21.611	0.003	0.003	0.000	0.000	0.000	0.000
126	A	137	GLN	0	0.007	0.000	23.986	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.032	-0.016	25.443	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	139	ASP	-1	-0.742	-0.841	23.865	0.229	0.229	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.041	0.037	21.672	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.020	-0.003	22.399	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.022	-0.012	24.548	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	143	SER	0	-0.002	-0.013	22.151	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.036	-0.036	20.424	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.007	-0.003	22.505	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.740	-0.839	25.954	0.103	0.103	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.035	-0.007	19.361	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	148	GLN	0	-0.020	-0.005	23.511	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.742	0.842	24.642	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.865	-0.929	26.255	0.019	0.019	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.021	0.001	23.869	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.005	-0.002	25.973	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.815	-0.905	28.720	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.019	-0.009	27.716	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	155	ALA	0	-0.019	-0.007	27.512	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.023	-0.010	29.483	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.006	-0.012	32.870	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	ASN	0	0.014	-0.002	28.738	0.005	0.005	0.000	0.000	0.000	0.000
148	A	159	THR	0	-0.002	0.003	32.232	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.006	0.013	34.305	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	VAL	0	-0.002	-0.010	35.536	0.002	0.002	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.003	-0.009	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	THR	0	-0.038	-0.013	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.013	-0.012	39.535	0.001	0.001	0.000	0.000	0.000	0.000
154	A	165	MET	0	0.016	0.008	37.389	0.002	0.002	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.831	0.916	39.691	0.093	0.093	0.000	0.000	0.000	0.000
156	A	167	ASN	0	0.022	-0.003	41.451	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.001	0.008	43.854	0.003	0.003	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.014	0.006	42.486	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.830	-0.906	44.586	-0.086	-0.086	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.020	-0.005	46.826	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.009	-0.012	45.826	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.936	0.969	45.485	0.087	0.087	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.914	0.966	49.544	0.057	0.057	0.000	0.000	0.000	0.000
164	A	175	ALA	0	-0.042	-0.018	52.407	0.003	0.003	0.000	0.000	0.000	0.000
165	A	176	HIS	0	-0.028	-0.009	50.315	0.002	0.002	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.023	-0.009	53.712	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.036	0.022	54.193	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	MET	0	0.031	0.000	57.988	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.876	-0.930	59.720	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.033	-0.029	57.898	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.895	-0.950	61.013	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.805	0.905	63.189	0.044	0.044	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.022	-0.023	64.071	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.027	-0.003	60.142	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.868	-0.921	65.724	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.071	-0.037	68.567	0.002	0.002	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.097	-0.037	65.210	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.940	-0.956	67.819	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-1.067	-1.015	70.875	-0.036	-0.036	0.000	0.000	0.000	0.000

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