FMO DATABASE

FMODB ID: K3153

Calculation Name: 2J92-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J92

Chain ID: B

ChEMBL ID:

UniProt ID: P03306

Base Structure: X-ray

Registration Date: 2023-06-21

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945070.616467
FMO2-HF: Nuclear repulsion	1872964.660869
FMO2-HF: Total energy	-72105.955599
FMO2-MP2: Total energy	-72309.254165

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(B:7:ASP)

Summations of interaction energy for fragment #1(B:7:ASP)

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.
-269.636	-263.554	13.424	-8.968	-10.538	0.101

Interaction energy analysis for fragmet #1(B:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.944

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	B	9	GLN	0	0.059	0.024	2.873	-13.573	-9.955	0.440	-1.894	-2.165	0.013
4	B	10	LYS	1	0.980	1.000	1.951	-97.317	-95.843	12.950	-6.629	-7.795	0.083
5	B	11	MET	0	-0.079	-0.029	3.745	-16.632	-15.642	0.034	-0.445	-0.578	0.005
6	B	12	VAL	0	0.028	0.015	5.909	-6.024	-6.024	0.000	0.000	0.000	0.000
7	B	13	MET	0	0.035	0.048	6.656	-5.602	-5.602	0.000	0.000	0.000	0.000
8	B	14	GLY	0	-0.020	0.002	7.715	-3.391	-3.391	0.000	0.000	0.000	0.000
9	B	15	ASN	0	-0.052	-0.055	9.686	-3.124	-3.124	0.000	0.000	0.000	0.000
10	B	16	THR	0	-0.063	-0.022	10.962	-2.484	-2.484	0.000	0.000	0.000	0.000
11	B	17	LYS	1	0.828	0.928	13.079	-21.122	-21.122	0.000	0.000	0.000	0.000
12	B	18	PRO	0	0.007	0.025	16.359	-0.139	-0.139	0.000	0.000	0.000	0.000
13	B	19	VAL	0	0.046	0.002	19.337	-0.253	-0.253	0.000	0.000	0.000	0.000
14	B	20	GLU	-1	-0.872	-0.949	22.573	13.971	13.971	0.000	0.000	0.000	0.000
15	B	21	LEU	0	0.014	0.020	26.059	-0.173	-0.173	0.000	0.000	0.000	0.000
16	B	22	ILE	0	-0.040	-0.026	29.218	-0.086	-0.086	0.000	0.000	0.000	0.000
17	B	23	LEU	0	0.025	0.004	32.274	-0.078	-0.078	0.000	0.000	0.000	0.000
18	B	24	ASP	-1	-0.892	-0.943	35.954	7.864	7.864	0.000	0.000	0.000	0.000
19	B	25	GLY	0	-0.044	-0.011	35.910	-0.051	-0.051	0.000	0.000	0.000	0.000
20	B	26	LYS	1	0.881	0.943	33.194	-9.375	-9.375	0.000	0.000	0.000	0.000
21	B	27	THR	0	0.011	-0.009	28.239	-0.052	-0.052	0.000	0.000	0.000	0.000
22	B	28	VAL	0	-0.032	-0.011	31.509	-0.131	-0.131	0.000	0.000	0.000	0.000
23	B	29	ALA	0	0.015	0.015	28.460	-0.028	-0.028	0.000	0.000	0.000	0.000
24	B	30	ILE	0	-0.009	-0.005	23.536	0.121	0.121	0.000	0.000	0.000	0.000
25	B	31	CYS	0	-0.078	-0.036	21.532	-0.282	-0.282	0.000	0.000	0.000	0.000
26	B	32	CYS	0	-0.037	0.024	16.415	0.792	0.792	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.066	0.030	17.531	-0.771	-0.771	0.000	0.000	0.000	0.000
28	B	34	THR	0	-0.025	-0.023	12.805	1.829	1.829	0.000	0.000	0.000	0.000
29	B	35	GLY	0	0.013	0.011	14.765	-1.024	-1.024	0.000	0.000	0.000	0.000
30	B	36	VAL	0	-0.024	-0.022	13.837	1.876	1.876	0.000	0.000	0.000	0.000
31	B	37	PHE	0	0.060	0.000	14.604	0.774	0.774	0.000	0.000	0.000	0.000
32	B	38	GLY	0	0.012	0.009	16.835	-0.637	-0.637	0.000	0.000	0.000	0.000
33	B	39	THR	0	0.004	-0.004	18.851	0.772	0.772	0.000	0.000	0.000	0.000
34	B	40	ALA	0	0.025	0.021	19.885	-0.517	-0.517	0.000	0.000	0.000	0.000
35	B	41	TYR	0	-0.005	-0.019	17.109	1.593	1.593	0.000	0.000	0.000	0.000
36	B	42	LEU	0	-0.024	-0.005	16.722	-0.829	-0.829	0.000	0.000	0.000	0.000
37	B	43	VAL	0	-0.006	-0.002	18.943	0.792	0.792	0.000	0.000	0.000	0.000
38	B	44	PRO	0	0.009	-0.011	21.614	-0.224	-0.224	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.877	0.925	24.050	-10.908	-10.908	0.000	0.000	0.000	0.000
40	B	46	HIS	0	-0.010	-0.021	27.135	-0.408	-0.408	0.000	0.000	0.000	0.000
41	B	47	LEU	0	0.022	0.012	25.053	-0.193	-0.193	0.000	0.000	0.000	0.000
42	B	48	PHE	0	-0.032	-0.027	24.735	-0.056	-0.056	0.000	0.000	0.000	0.000
43	B	49	ALA	0	-0.019	-0.003	29.682	-0.240	-0.240	0.000	0.000	0.000	0.000
44	B	50	GLU	-1	-0.940	-0.957	31.330	9.385	9.385	0.000	0.000	0.000	0.000
45	B	51	GLN	0	-0.025	-0.011	33.657	-0.068	-0.068	0.000	0.000	0.000	0.000
46	B	52	TYR	0	-0.057	-0.045	31.802	0.221	0.221	0.000	0.000	0.000	0.000
47	B	53	ASP	-1	-0.824	-0.905	34.409	8.407	8.407	0.000	0.000	0.000	0.000
48	B	54	LYS	1	0.846	0.910	31.924	-9.286	-9.286	0.000	0.000	0.000	0.000
49	B	55	ILE	0	0.018	0.023	26.038	0.092	0.092	0.000	0.000	0.000	0.000
50	B	56	MET	0	-0.041	-0.002	25.812	-0.226	-0.226	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.021	-0.007	19.819	0.350	0.350	0.000	0.000	0.000	0.000
52	B	58	ASP	-1	-0.892	-0.974	18.066	18.243	18.243	0.000	0.000	0.000	0.000
53	B	59	GLY	0	0.000	0.015	20.653	-0.031	-0.031	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.790	0.879	23.934	-12.740	-12.740	0.000	0.000	0.000	0.000
55	B	61	ALA	0	0.037	0.010	25.964	0.094	0.094	0.000	0.000	0.000	0.000
56	B	62	MET	0	-0.080	-0.034	24.822	0.060	0.060	0.000	0.000	0.000	0.000
57	B	63	THR	0	0.043	0.009	29.688	-0.309	-0.309	0.000	0.000	0.000	0.000
58	B	64	ASP	-1	-0.695	-0.823	31.334	10.287	10.287	0.000	0.000	0.000	0.000
59	B	65	SER	0	-0.052	-0.028	32.928	-0.095	-0.095	0.000	0.000	0.000	0.000
60	B	66	ASP	-1	-0.830	-0.897	29.036	10.528	10.528	0.000	0.000	0.000	0.000
61	B	67	TYR	0	-0.057	-0.054	27.274	0.565	0.565	0.000	0.000	0.000	0.000
62	B	68	ARG	1	0.809	0.899	28.299	-10.463	-10.463	0.000	0.000	0.000	0.000
63	B	69	VAL	0	0.024	0.018	26.801	0.543	0.543	0.000	0.000	0.000	0.000
64	B	70	PHE	0	-0.001	0.000	26.857	-0.489	-0.489	0.000	0.000	0.000	0.000
65	B	71	GLU	-1	-0.841	-0.938	26.908	10.811	10.811	0.000	0.000	0.000	0.000
66	B	72	PHE	0	-0.086	-0.049	22.299	0.083	0.083	0.000	0.000	0.000	0.000
67	B	73	GLU	-1	-0.904	-0.942	27.504	9.598	9.598	0.000	0.000	0.000	0.000
68	B	82	LEU	0	-0.002	-0.011	30.732	0.070	0.070	0.000	0.000	0.000	0.000
69	B	83	SER	0	-0.032	-0.015	24.271	0.108	0.108	0.000	0.000	0.000	0.000
70	B	84	ASP	-1	-0.771	-0.862	25.881	11.034	11.034	0.000	0.000	0.000	0.000
71	B	85	ALA	0	-0.080	-0.026	21.557	0.320	0.320	0.000	0.000	0.000	0.000
72	B	86	ALA	0	0.025	0.009	23.500	-0.447	-0.447	0.000	0.000	0.000	0.000
73	B	87	LEU	0	-0.029	-0.029	20.509	0.842	0.842	0.000	0.000	0.000	0.000
74	B	88	MET	0	0.046	0.047	22.413	-0.742	-0.742	0.000	0.000	0.000	0.000
75	B	89	VAL	0	-0.025	-0.026	22.794	0.833	0.833	0.000	0.000	0.000	0.000
76	B	90	LEU	0	0.027	0.011	22.592	-0.587	-0.587	0.000	0.000	0.000	0.000
77	B	91	HIS	0	-0.027	0.005	25.684	0.372	0.372	0.000	0.000	0.000	0.000
78	B	92	ARG	1	0.961	0.978	26.614	-10.262	-10.262	0.000	0.000	0.000	0.000
79	B	93	GLY	0	0.038	0.019	23.550	-0.029	-0.029	0.000	0.000	0.000	0.000
80	B	94	ASN	0	0.012	0.014	17.469	-0.348	-0.348	0.000	0.000	0.000	0.000
81	B	95	LYS	1	0.954	0.987	16.329	-16.735	-16.735	0.000	0.000	0.000	0.000
82	B	96	VAL	0	-0.003	0.015	14.412	0.976	0.976	0.000	0.000	0.000	0.000
83	B	97	ARG	1	0.916	0.956	7.451	-31.506	-31.506	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.766	-0.858	12.317	20.555	20.555	0.000	0.000	0.000	0.000
85	B	99	ILE	0	-0.044	-0.016	8.963	2.182	2.182	0.000	0.000	0.000	0.000
86	B	100	THR	0	0.026	0.005	11.039	0.403	0.403	0.000	0.000	0.000	0.000
87	B	101	LYS	1	0.796	0.871	8.966	-23.909	-23.909	0.000	0.000	0.000	0.000
88	B	102	HIS	0	0.027	0.002	5.168	-2.216	-2.216	0.000	0.000	0.000	0.000
89	B	103	PHE	0	0.047	0.043	10.302	1.009	1.009	0.000	0.000	0.000	0.000
90	B	104	ARG	1	0.823	0.886	10.041	-22.930	-22.930	0.000	0.000	0.000	0.000
91	B	105	ASP	-1	-0.750	-0.825	16.213	14.317	14.317	0.000	0.000	0.000	0.000
92	B	106	THR	0	0.010	0.029	19.059	-0.778	-0.778	0.000	0.000	0.000	0.000
93	B	107	ALA	0	-0.010	0.010	17.087	0.681	0.681	0.000	0.000	0.000	0.000
94	B	108	ARG	1	0.869	0.895	18.699	-13.373	-13.373	0.000	0.000	0.000	0.000
95	B	109	MET	0	-0.021	0.024	16.833	0.623	0.623	0.000	0.000	0.000	0.000
96	B	110	LYS	1	0.855	0.926	18.390	-16.427	-16.427	0.000	0.000	0.000	0.000
97	B	111	LYS	1	0.871	0.938	20.276	-11.928	-11.928	0.000	0.000	0.000	0.000
98	B	112	GLY	0	0.023	0.022	21.225	-0.157	-0.157	0.000	0.000	0.000	0.000
99	B	113	THR	0	-0.079	-0.055	16.169	0.852	0.852	0.000	0.000	0.000	0.000
100	B	114	PRO	0	0.011	-0.005	12.968	-0.113	-0.113	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.029	-0.010	13.812	0.591	0.591	0.000	0.000	0.000	0.000
102	B	116	VAL	0	-0.027	-0.019	8.700	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	117	GLY	0	0.012	0.012	11.861	-0.154	-0.154	0.000	0.000	0.000	0.000
104	B	118	VAL	0	-0.050	-0.028	8.550	1.554	1.554	0.000	0.000	0.000	0.000
105	B	119	VAL	0	0.013	-0.003	11.396	-1.719	-1.719	0.000	0.000	0.000	0.000
106	B	120	ASN	0	-0.033	-0.061	13.613	0.609	0.609	0.000	0.000	0.000	0.000
107	B	121	ASN	0	0.049	0.020	15.762	-0.830	-0.830	0.000	0.000	0.000	0.000
108	B	122	ALA	0	0.034	0.017	19.639	0.322	0.322	0.000	0.000	0.000	0.000
109	B	123	ASP	-1	-0.883	-0.908	22.027	13.269	13.269	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.046	-0.032	18.004	-0.143	-0.143	0.000	0.000	0.000	0.000
111	B	125	GLY	0	0.024	0.033	18.225	0.708	0.708	0.000	0.000	0.000	0.000
112	B	126	ARG	1	0.865	0.905	9.750	-27.334	-27.334	0.000	0.000	0.000	0.000
113	B	127	LEU	0	0.018	0.014	13.643	0.216	0.216	0.000	0.000	0.000	0.000
114	B	128	ILE	0	-0.015	-0.013	8.261	1.608	1.608	0.000	0.000	0.000	0.000
115	B	129	PHE	0	0.006	0.011	11.720	-1.567	-1.567	0.000	0.000	0.000	0.000
116	B	130	SER	0	-0.011	-0.016	12.853	1.325	1.325	0.000	0.000	0.000	0.000
117	B	131	GLY	0	0.051	0.016	14.722	-1.326	-1.326	0.000	0.000	0.000	0.000
118	B	132	GLU	-1	-0.892	-0.919	16.723	14.665	14.665	0.000	0.000	0.000	0.000
119	B	133	ALA	0	0.027	0.003	18.654	-0.447	-0.447	0.000	0.000	0.000	0.000
120	B	134	LEU	0	0.008	0.006	20.083	-0.493	-0.493	0.000	0.000	0.000	0.000
121	B	135	THR	0	0.011	-0.001	23.493	-0.682	-0.682	0.000	0.000	0.000	0.000
122	B	136	TYR	0	-0.043	-0.041	23.066	0.778	0.778	0.000	0.000	0.000	0.000
123	B	137	LYS	1	0.818	0.902	21.162	-13.413	-13.413	0.000	0.000	0.000	0.000
124	B	138	ASP	-1	-0.730	-0.822	22.119	12.871	12.871	0.000	0.000	0.000	0.000
125	B	139	ILE	0	-0.048	-0.020	19.082	-0.179	-0.179	0.000	0.000	0.000	0.000
126	B	140	VAL	0	-0.001	-0.021	22.197	-0.095	-0.095	0.000	0.000	0.000	0.000
127	B	148	MET	0	0.063	0.053	27.155	0.180	0.180	0.000	0.000	0.000	0.000
128	B	149	PRO	0	-0.032	-0.029	22.615	-0.138	-0.138	0.000	0.000	0.000	0.000
129	B	150	GLY	0	0.046	0.018	24.758	0.094	0.094	0.000	0.000	0.000	0.000
130	B	151	LEU	0	0.053	0.026	23.890	0.527	0.527	0.000	0.000	0.000	0.000
131	B	152	PHE	0	0.008	-0.010	17.208	-0.194	-0.194	0.000	0.000	0.000	0.000
132	B	153	ALA	0	0.039	0.032	21.813	0.218	0.218	0.000	0.000	0.000	0.000
133	B	154	TYR	0	0.032	-0.025	18.943	0.252	0.252	0.000	0.000	0.000	0.000
134	B	155	LYS	1	0.854	0.935	21.038	-12.815	-12.815	0.000	0.000	0.000	0.000
135	B	156	ALA	0	0.041	0.012	18.514	0.638	0.638	0.000	0.000	0.000	0.000
136	B	157	ALA	0	-0.009	0.007	20.392	-0.701	-0.701	0.000	0.000	0.000	0.000
137	B	158	THR	0	-0.041	-0.027	18.979	0.684	0.684	0.000	0.000	0.000	0.000
138	B	159	ARG	1	0.886	0.934	21.371	-14.448	-14.448	0.000	0.000	0.000	0.000
139	B	160	ALA	0	0.061	0.026	22.266	0.573	0.573	0.000	0.000	0.000	0.000
140	B	161	GLY	0	0.086	0.048	22.353	0.190	0.190	0.000	0.000	0.000	0.000
141	B	162	TYR	0	-0.016	-0.023	18.251	0.623	0.623	0.000	0.000	0.000	0.000
142	B	163	ALA	0	0.010	0.015	18.337	0.814	0.814	0.000	0.000	0.000	0.000
143	B	164	GLY	0	0.053	0.028	19.186	0.031	0.031	0.000	0.000	0.000	0.000
144	B	165	GLY	0	0.035	0.040	15.202	0.868	0.868	0.000	0.000	0.000	0.000
145	B	166	ALA	0	-0.017	-0.010	11.319	-0.731	-0.731	0.000	0.000	0.000	0.000
146	B	167	VAL	0	0.007	-0.001	13.126	0.520	0.520	0.000	0.000	0.000	0.000
147	B	168	LEU	0	-0.034	-0.016	7.410	0.617	0.617	0.000	0.000	0.000	0.000
148	B	169	ALA	0	0.037	0.014	11.478	-0.975	-0.975	0.000	0.000	0.000	0.000
149	B	170	LYS	1	0.828	0.898	9.520	-25.412	-25.412	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.807	-0.898	13.081	14.980	14.980	0.000	0.000	0.000	0.000
151	B	172	GLY	0	0.011	0.001	14.840	0.016	0.016	0.000	0.000	0.000	0.000
152	B	173	ALA	0	0.047	0.011	13.022	0.781	0.781	0.000	0.000	0.000	0.000
153	B	174	ASP	-1	-0.783	-0.845	10.030	27.059	27.059	0.000	0.000	0.000	0.000
154	B	175	THR	0	-0.066	-0.046	6.987	-1.687	-1.687	0.000	0.000	0.000	0.000
155	B	176	PHE	0	-0.027	-0.008	8.947	1.256	1.256	0.000	0.000	0.000	0.000
156	B	177	ILE	0	-0.009	-0.006	9.723	0.704	0.704	0.000	0.000	0.000	0.000
157	B	178	VAL	0	0.007	-0.004	12.111	-1.450	-1.450	0.000	0.000	0.000	0.000
158	B	179	GLY	0	0.029	0.009	15.298	-1.386	-1.386	0.000	0.000	0.000	0.000
159	B	180	THR	0	-0.023	0.000	15.419	1.402	1.402	0.000	0.000	0.000	0.000
160	B	181	HIS	0	0.035	0.032	17.217	-0.390	-0.390	0.000	0.000	0.000	0.000
161	B	182	SER	0	-0.002	-0.006	19.089	0.085	0.085	0.000	0.000	0.000	0.000
162	B	183	ALA	0	0.038	0.030	22.807	-0.590	-0.590	0.000	0.000	0.000	0.000
163	B	184	GLY	0	-0.009	-0.014	23.400	0.677	0.677	0.000	0.000	0.000	0.000
164	B	185	GLY	0	0.020	0.018	25.097	-0.388	-0.388	0.000	0.000	0.000	0.000
165	B	186	ASN	0	0.005	0.001	27.684	0.133	0.133	0.000	0.000	0.000	0.000
166	B	187	GLY	0	0.010	0.016	25.753	0.007	0.007	0.000	0.000	0.000	0.000
167	B	188	VAL	0	-0.022	-0.002	23.993	0.371	0.371	0.000	0.000	0.000	0.000
168	B	189	GLY	0	0.025	0.017	21.348	-0.263	-0.263	0.000	0.000	0.000	0.000
169	B	190	TYR	0	0.015	-0.005	22.359	-0.087	-0.087	0.000	0.000	0.000	0.000
170	B	191	CYS	0	-0.030	-0.001	18.837	0.381	0.381	0.000	0.000	0.000	0.000
171	B	192	SER	0	0.075	0.031	20.796	-0.779	-0.779	0.000	0.000	0.000	0.000
172	B	193	CYS	0	-0.062	-0.028	19.843	0.944	0.944	0.000	0.000	0.000	0.000
173	B	194	VAL	0	-0.003	-0.021	18.556	-0.689	-0.689	0.000	0.000	0.000	0.000
174	B	195	SER	0	-0.003	-0.046	18.062	0.765	0.765	0.000	0.000	0.000	0.000
175	B	196	ARG	1	0.919	0.961	13.705	-18.093	-18.093	0.000	0.000	0.000	0.000
176	B	197	SER	0	-0.019	-0.047	17.679	-0.460	-0.460	0.000	0.000	0.000	0.000
177	B	198	MET	0	-0.033	0.021	21.223	-0.421	-0.421	0.000	0.000	0.000	0.000
178	B	199	LEU	0	0.041	0.029	16.412	-0.328	-0.328	0.000	0.000	0.000	0.000
179	B	200	GLN	0	-0.005	-0.013	18.489	-0.109	-0.109	0.000	0.000	0.000	0.000
180	B	201	LYS	1	0.906	0.948	20.990	-12.457	-12.457	0.000	0.000	0.000	0.000
181	B	202	MET	0	0.040	0.041	22.980	-0.485	-0.485	0.000	0.000	0.000	0.000
182	B	203	LYS	1	0.831	0.900	20.252	-13.277	-13.277	0.000	0.000	0.000	0.000
183	B	204	ALA	0	-0.042	-0.016	22.826	-0.187	-0.187	0.000	0.000	0.000	0.000
184	B	205	HIS	0	0.042	0.036	25.759	-0.355	-0.355	0.000	0.000	0.000	0.000
185	B	206	VAL	0	-0.047	-0.008	24.234	0.242	0.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ASP)