FMO DATABASE

FMODB ID: 3JN9L

Calculation Name: 3F5C-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5C

Chain ID: B

ChEMBL ID:

UniProt ID: Q61066

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	OptH
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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2054673.869948
FMO2-HF: Nuclear repulsion	1978541.801623
FMO2-HF: Total energy	-76132.068325
FMO2-MP2: Total energy	-76346.897581

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:251:LYS)

Summations of interaction energy for fragment #1(B:251:LYS)

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.
-54.229	-50.67	0.536	-1.653	-2.442	-0.004

Interaction energy analysis for fragmet #1(B:251:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.960

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	253	PRO	0	-0.003	-0.005	2.424	2.614	5.486	0.529	-1.550	-1.851	-0.004
4	B	254	GLN	0	0.042	0.009	3.720	-1.314	-0.941	0.009	-0.085	-0.297	0.000
5	B	255	VAL	0	0.081	0.032	5.004	2.429	2.429	0.000	0.000	0.000	0.000
6	B	256	VAL	0	0.020	0.026	6.112	3.171	3.171	0.000	0.000	0.000	0.000
7	B	257	CYS	0	-0.016	0.007	8.444	2.902	2.902	0.000	0.000	0.000	0.000
8	B	258	GLU	-1	-0.946	-0.964	10.011	-19.349	-19.349	0.000	0.000	0.000	0.000
9	B	259	ALA	0	0.012	-0.005	10.646	1.771	1.771	0.000	0.000	0.000	0.000
10	B	260	ALA	0	-0.020	-0.003	12.279	1.367	1.367	0.000	0.000	0.000	0.000
11	B	261	SER	0	-0.006	-0.011	14.140	1.664	1.664	0.000	0.000	0.000	0.000
12	B	262	ALA	0	-0.034	-0.027	15.387	1.171	1.171	0.000	0.000	0.000	0.000
13	B	263	GLY	0	0.015	0.007	16.399	0.902	0.902	0.000	0.000	0.000	0.000
14	B	264	LEU	0	0.048	0.030	18.184	0.844	0.844	0.000	0.000	0.000	0.000
15	B	265	LEU	0	-0.027	-0.018	20.070	0.887	0.887	0.000	0.000	0.000	0.000
16	B	266	LYS	1	0.920	0.956	17.712	15.167	15.167	0.000	0.000	0.000	0.000
17	B	267	THR	0	0.054	0.034	21.841	0.491	0.491	0.000	0.000	0.000	0.000
18	B	268	LEU	0	0.012	-0.009	24.286	0.540	0.540	0.000	0.000	0.000	0.000
19	B	269	ARG	1	0.908	0.961	23.227	11.670	11.670	0.000	0.000	0.000	0.000
20	B	270	PHE	0	-0.008	0.006	26.932	0.385	0.385	0.000	0.000	0.000	0.000
21	B	271	VAL	0	0.011	-0.001	28.410	0.333	0.333	0.000	0.000	0.000	0.000
22	B	272	LYS	1	0.824	0.919	30.294	9.695	9.695	0.000	0.000	0.000	0.000
23	B	273	TYR	0	-0.025	-0.021	30.644	0.239	0.239	0.000	0.000	0.000	0.000
24	B	274	LEU	0	0.000	0.027	32.851	0.264	0.264	0.000	0.000	0.000	0.000
25	B	275	PRO	0	0.052	0.032	35.474	0.097	0.097	0.000	0.000	0.000	0.000
26	B	276	CYS	0	-0.038	-0.029	38.376	0.040	0.040	0.000	0.000	0.000	0.000
27	B	277	PHE	0	0.039	0.069	33.414	0.069	0.069	0.000	0.000	0.000	0.000
28	B	278	GLN	0	0.013	-0.003	36.872	0.111	0.111	0.000	0.000	0.000	0.000
29	B	279	ILE	0	-0.049	-0.019	38.251	0.118	0.118	0.000	0.000	0.000	0.000
30	B	280	LEU	0	-0.067	-0.021	38.436	0.179	0.179	0.000	0.000	0.000	0.000
31	B	281	PRO	0	0.057	0.029	40.462	-0.084	-0.084	0.000	0.000	0.000	0.000
32	B	282	LEU	0	0.055	0.028	35.288	-0.140	-0.140	0.000	0.000	0.000	0.000
33	B	283	ASP	-1	-0.829	-0.915	37.227	-7.368	-7.368	0.000	0.000	0.000	0.000
34	B	284	GLN	0	0.040	0.005	37.646	-0.185	-0.185	0.000	0.000	0.000	0.000
35	B	285	GLN	0	-0.036	-0.023	35.177	-0.360	-0.360	0.000	0.000	0.000	0.000
36	B	286	LEU	0	-0.018	-0.018	31.848	-0.298	-0.298	0.000	0.000	0.000	0.000
37	B	287	VAL	0	0.020	0.014	32.618	-0.293	-0.293	0.000	0.000	0.000	0.000
38	B	288	LEU	0	0.011	0.011	32.791	-0.253	-0.253	0.000	0.000	0.000	0.000
39	B	289	VAL	0	0.028	0.009	28.480	-0.303	-0.303	0.000	0.000	0.000	0.000
40	B	290	ARG	1	0.854	0.924	28.479	8.881	8.881	0.000	0.000	0.000	0.000
41	B	291	SER	0	-0.003	0.013	28.907	-0.099	-0.099	0.000	0.000	0.000	0.000
42	B	292	CYS	0	-0.036	-0.017	27.654	-0.298	-0.298	0.000	0.000	0.000	0.000
43	B	293	TRP	0	0.003	0.013	20.359	-0.594	-0.594	0.000	0.000	0.000	0.000
44	B	294	ALA	0	0.061	0.036	22.488	-0.481	-0.481	0.000	0.000	0.000	0.000
45	B	295	PRO	0	-0.023	-0.015	22.522	-0.445	-0.445	0.000	0.000	0.000	0.000
46	B	296	LEU	0	-0.004	-0.016	23.769	-0.277	-0.277	0.000	0.000	0.000	0.000
47	B	297	LEU	0	0.001	0.015	17.804	-0.201	-0.201	0.000	0.000	0.000	0.000
48	B	298	MET	0	-0.018	-0.004	17.147	-0.766	-0.766	0.000	0.000	0.000	0.000
49	B	299	LEU	0	-0.012	-0.015	20.196	-0.240	-0.240	0.000	0.000	0.000	0.000
50	B	300	GLU	-1	-0.915	-0.959	20.188	-12.298	-12.298	0.000	0.000	0.000	0.000
51	B	301	LEU	0	-0.018	-0.004	15.215	-0.363	-0.363	0.000	0.000	0.000	0.000
52	B	302	ALA	0	0.003	0.014	16.748	-0.598	-0.598	0.000	0.000	0.000	0.000
53	B	303	GLN	0	0.079	0.064	18.774	-0.036	-0.036	0.000	0.000	0.000	0.000
54	B	304	ASP	-1	-0.982	-0.986	16.428	-14.298	-14.298	0.000	0.000	0.000	0.000
55	B	305	HIS	0	-0.080	-0.040	15.759	-0.268	-0.268	0.000	0.000	0.000	0.000
56	B	306	LEU	0	0.005	0.011	10.344	-1.063	-1.063	0.000	0.000	0.000	0.000
57	B	307	HIS	0	-0.027	-0.020	9.695	0.908	0.908	0.000	0.000	0.000	0.000
58	B	308	PHE	0	-0.020	-0.023	7.532	-1.732	-1.732	0.000	0.000	0.000	0.000
59	B	309	GLU	-1	-1.016	-1.017	4.974	-41.847	-41.711	-0.001	-0.004	-0.130	0.000
60	B	310	MET	0	-0.013	0.010	5.553	-3.221	-3.221	0.000	0.000	0.000	0.000
61	B	311	MET	0	-0.077	-0.002	4.347	2.053	2.231	-0.001	-0.014	-0.164	0.000
62	B	312	GLU	-1	-0.846	-0.952	7.946	-26.663	-26.663	0.000	0.000	0.000	0.000
63	B	313	ILE	0	-0.065	-0.032	6.817	2.323	2.323	0.000	0.000	0.000	0.000
64	B	353	HIS	0	-0.062	-0.041	17.259	0.408	0.408	0.000	0.000	0.000	0.000
65	B	354	LEU	0	0.010	-0.009	10.665	0.053	0.053	0.000	0.000	0.000	0.000
66	B	355	LEU	0	0.068	0.039	13.087	-0.967	-0.967	0.000	0.000	0.000	0.000
67	B	356	PRO	0	-0.033	0.017	15.503	1.070	1.070	0.000	0.000	0.000	0.000
68	B	357	ALA	0	0.032	-0.006	16.924	-0.685	-0.685	0.000	0.000	0.000	0.000
69	B	358	ALA	0	0.016	0.014	17.804	-0.507	-0.507	0.000	0.000	0.000	0.000
70	B	359	ALA	0	0.033	0.007	18.758	0.108	0.108	0.000	0.000	0.000	0.000
71	B	360	VAL	0	0.066	0.030	12.772	0.332	0.332	0.000	0.000	0.000	0.000
72	B	361	GLN	0	0.007	0.003	15.486	-1.490	-1.490	0.000	0.000	0.000	0.000
73	B	362	ALA	0	-0.015	-0.011	17.682	0.043	0.043	0.000	0.000	0.000	0.000
74	B	363	ILE	0	0.045	0.027	15.361	0.413	0.413	0.000	0.000	0.000	0.000
75	B	364	LYS	1	0.978	1.006	12.667	20.807	20.807	0.000	0.000	0.000	0.000
76	B	365	SER	0	-0.023	-0.022	16.566	0.442	0.442	0.000	0.000	0.000	0.000
77	B	366	PHE	0	0.003	0.004	20.173	0.484	0.484	0.000	0.000	0.000	0.000
78	B	367	PHE	0	0.033	0.014	14.378	0.516	0.516	0.000	0.000	0.000	0.000
79	B	368	PHE	0	0.009	-0.006	14.744	0.343	0.343	0.000	0.000	0.000	0.000
80	B	369	LYS	1	0.917	0.973	19.759	11.355	11.355	0.000	0.000	0.000	0.000
81	B	370	CYS	0	-0.014	-0.006	21.421	0.611	0.611	0.000	0.000	0.000	0.000
82	B	371	TRP	0	-0.043	-0.028	14.301	0.339	0.339	0.000	0.000	0.000	0.000
83	B	372	SER	0	-0.103	-0.047	21.657	0.458	0.458	0.000	0.000	0.000	0.000
84	B	373	LEU	0	-0.010	-0.008	24.105	0.430	0.430	0.000	0.000	0.000	0.000
85	B	374	ASN	0	-0.074	-0.031	25.102	0.039	0.039	0.000	0.000	0.000	0.000
86	B	375	ILE	0	-0.022	0.001	25.172	0.356	0.356	0.000	0.000	0.000	0.000
87	B	376	ASP	-1	-0.764	-0.873	25.804	-9.787	-9.787	0.000	0.000	0.000	0.000
88	B	377	THR	0	0.004	-0.026	25.703	0.060	0.060	0.000	0.000	0.000	0.000
89	B	378	LYS	1	0.881	0.947	27.787	8.270	8.270	0.000	0.000	0.000	0.000
90	B	379	GLU	-1	-0.796	-0.913	29.739	-9.415	-9.415	0.000	0.000	0.000	0.000
91	B	380	TYR	0	0.053	0.025	22.378	0.010	0.010	0.000	0.000	0.000	0.000
92	B	381	ALA	0	-0.035	-0.009	27.750	-0.016	-0.016	0.000	0.000	0.000	0.000
93	B	382	TYR	0	0.039	0.014	29.950	0.183	0.183	0.000	0.000	0.000	0.000
94	B	383	LEU	0	-0.011	0.013	27.285	0.156	0.156	0.000	0.000	0.000	0.000
95	B	384	LYS	1	0.826	0.892	24.678	11.296	11.296	0.000	0.000	0.000	0.000
96	B	385	GLY	0	0.000	0.007	29.215	0.112	0.112	0.000	0.000	0.000	0.000
97	B	386	THR	0	-0.046	-0.051	32.415	0.276	0.276	0.000	0.000	0.000	0.000
98	B	387	VAL	0	-0.050	-0.018	28.250	0.122	0.122	0.000	0.000	0.000	0.000
99	B	388	LEU	0	-0.029	-0.017	31.288	0.086	0.086	0.000	0.000	0.000	0.000
100	B	389	PHE	0	-0.004	-0.027	32.489	0.161	0.161	0.000	0.000	0.000	0.000
101	B	390	ASN	0	0.021	0.008	33.994	0.255	0.255	0.000	0.000	0.000	0.000
102	B	391	PRO	0	0.016	-0.012	36.500	-0.039	-0.039	0.000	0.000	0.000	0.000
103	B	392	ASP	-1	-0.906	-0.943	37.751	-7.530	-7.530	0.000	0.000	0.000	0.000
104	B	393	LEU	0	-0.081	-0.034	33.195	-0.043	-0.043	0.000	0.000	0.000	0.000
105	B	394	PRO	0	0.049	0.016	35.523	0.217	0.217	0.000	0.000	0.000	0.000
106	B	395	GLY	0	0.005	0.002	37.292	-0.148	-0.148	0.000	0.000	0.000	0.000
107	B	396	LEU	0	-0.045	-0.007	37.578	0.101	0.101	0.000	0.000	0.000	0.000
108	B	397	GLN	0	-0.020	-0.017	40.735	0.246	0.246	0.000	0.000	0.000	0.000
109	B	398	CYS	0	-0.101	-0.042	41.659	0.135	0.135	0.000	0.000	0.000	0.000
110	B	399	VAL	0	0.107	0.044	42.969	-0.026	-0.026	0.000	0.000	0.000	0.000
111	B	400	LYS	1	0.985	0.972	43.976	5.997	5.997	0.000	0.000	0.000	0.000
112	B	401	TYR	0	-0.082	-0.072	41.317	0.070	0.070	0.000	0.000	0.000	0.000
113	B	402	ILE	0	0.048	0.012	38.497	-0.045	-0.045	0.000	0.000	0.000	0.000
114	B	403	GLU	-1	-0.886	-0.923	41.402	-6.956	-6.956	0.000	0.000	0.000	0.000
115	B	404	GLY	0	0.006	0.005	43.071	-0.058	-0.058	0.000	0.000	0.000	0.000
116	B	405	LEU	0	-0.048	-0.014	39.471	0.000	0.000	0.000	0.000	0.000	0.000
117	B	406	GLN	0	0.091	0.091	37.978	-0.044	-0.044	0.000	0.000	0.000	0.000
118	B	407	TRP	0	-0.035	-0.017	39.696	-0.076	-0.076	0.000	0.000	0.000	0.000
119	B	408	ARG	1	0.957	0.952	41.802	7.006	7.006	0.000	0.000	0.000	0.000
120	B	409	THR	0	-0.049	-0.055	35.593	-0.083	-0.083	0.000	0.000	0.000	0.000
121	B	410	GLN	0	0.042	0.008	36.267	-0.031	-0.031	0.000	0.000	0.000	0.000
122	B	411	GLN	0	-0.054	0.010	39.352	0.143	0.143	0.000	0.000	0.000	0.000
123	B	412	ILE	0	-0.008	-0.017	37.721	0.048	0.048	0.000	0.000	0.000	0.000
124	B	413	LEU	0	0.002	0.016	34.419	-0.085	-0.085	0.000	0.000	0.000	0.000
125	B	414	THR	0	-0.010	-0.032	37.723	-0.044	-0.044	0.000	0.000	0.000	0.000
126	B	415	GLU	-1	-0.869	-0.914	40.361	-6.788	-6.788	0.000	0.000	0.000	0.000
127	B	416	HIS	0	-0.016	-0.019	33.743	0.222	0.222	0.000	0.000	0.000	0.000
128	B	417	ILE	0	-0.003	-0.009	35.972	-0.040	-0.040	0.000	0.000	0.000	0.000
129	B	418	ARG	1	0.849	0.925	38.047	6.815	6.815	0.000	0.000	0.000	0.000
130	B	419	MET	0	-0.103	-0.050	39.876	0.169	0.169	0.000	0.000	0.000	0.000
131	B	420	MET	0	-0.032	0.012	34.033	0.103	0.103	0.000	0.000	0.000	0.000
132	B	421	GLN	0	0.019	0.003	34.861	0.043	0.043	0.000	0.000	0.000	0.000
133	B	422	ARG	1	0.941	0.962	38.686	6.881	6.881	0.000	0.000	0.000	0.000
134	B	423	GLU	-1	-0.915	-0.957	39.722	-7.495	-7.495	0.000	0.000	0.000	0.000
135	B	424	TYR	0	-0.007	-0.009	38.980	0.163	0.163	0.000	0.000	0.000	0.000
136	B	425	GLN	0	0.032	0.012	40.450	-0.136	-0.136	0.000	0.000	0.000	0.000
137	B	426	ILE	0	0.030	0.017	36.174	-0.120	-0.120	0.000	0.000	0.000	0.000
138	B	427	ARG	1	0.874	0.931	29.764	9.359	9.359	0.000	0.000	0.000	0.000
139	B	428	SER	0	0.022	0.020	34.288	-0.306	-0.306	0.000	0.000	0.000	0.000
140	B	429	ALA	0	0.026	0.012	34.967	-0.186	-0.186	0.000	0.000	0.000	0.000
141	B	430	GLU	-1	-0.913	-0.968	31.335	-9.516	-9.516	0.000	0.000	0.000	0.000
142	B	431	LEU	0	0.010	0.004	30.137	-0.372	-0.372	0.000	0.000	0.000	0.000
143	B	432	ASN	0	-0.005	-0.017	30.476	-0.350	-0.350	0.000	0.000	0.000	0.000
144	B	433	SER	0	-0.069	-0.011	30.035	-0.258	-0.258	0.000	0.000	0.000	0.000
145	B	434	ALA	0	0.053	0.015	25.902	-0.230	-0.230	0.000	0.000	0.000	0.000
146	B	435	LEU	0	0.025	0.010	26.796	-0.283	-0.283	0.000	0.000	0.000	0.000
147	B	436	PHE	0	-0.058	-0.037	28.699	-0.081	-0.081	0.000	0.000	0.000	0.000
148	B	437	LEU	0	-0.016	-0.008	23.942	-0.045	-0.045	0.000	0.000	0.000	0.000
149	B	438	LEU	0	-0.012	0.011	23.246	-0.413	-0.413	0.000	0.000	0.000	0.000
150	B	439	ARG	1	0.901	0.954	25.289	9.186	9.186	0.000	0.000	0.000	0.000
151	B	440	PHE	0	-0.045	-0.022	25.561	0.210	0.210	0.000	0.000	0.000	0.000
152	B	441	ILE	0	0.004	0.005	20.340	-0.403	-0.403	0.000	0.000	0.000	0.000
153	B	442	ASN	0	0.009	-0.014	22.006	-0.100	-0.100	0.000	0.000	0.000	0.000
154	B	443	SER	0	0.010	0.013	22.332	0.170	0.170	0.000	0.000	0.000	0.000
155	B	444	ASP	-1	-0.859	-0.911	21.820	-11.705	-11.705	0.000	0.000	0.000	0.000
156	B	445	VAL	0	-0.011	-0.025	17.271	-0.495	-0.495	0.000	0.000	0.000	0.000
157	B	446	VAL	0	0.014	0.018	16.890	-0.834	-0.834	0.000	0.000	0.000	0.000
158	B	447	THR	0	-0.022	-0.014	16.270	-0.785	-0.785	0.000	0.000	0.000	0.000
159	B	448	GLU	-1	-0.855	-0.942	15.886	-15.477	-15.477	0.000	0.000	0.000	0.000
160	B	449	LEU	0	-0.051	-0.022	11.154	-0.745	-0.745	0.000	0.000	0.000	0.000
161	B	450	PHE	0	-0.014	-0.018	11.434	-1.223	-1.223	0.000	0.000	0.000	0.000
162	B	451	PHE	0	0.029	-0.002	12.682	-0.336	-0.336	0.000	0.000	0.000	0.000
163	B	452	ARG	1	0.876	0.942	15.087	13.659	13.659	0.000	0.000	0.000	0.000
164	B	453	PRO	0	-0.002	-0.007	10.381	0.406	0.406	0.000	0.000	0.000	0.000
165	B	454	ILE	0	-0.033	-0.008	12.521	0.232	0.232	0.000	0.000	0.000	0.000
166	B	455	ILE	0	-0.084	-0.024	14.459	0.629	0.629	0.000	0.000	0.000	0.000
167	B	456	GLY	0	0.058	0.034	16.589	0.720	0.720	0.000	0.000	0.000	0.000
168	B	457	ALA	0	-0.038	-0.012	17.964	0.036	0.036	0.000	0.000	0.000	0.000
169	B	458	VAL	0	0.038	0.015	21.404	0.533	0.533	0.000	0.000	0.000	0.000
170	B	459	SER	0	0.000	0.011	22.678	-0.457	-0.457	0.000	0.000	0.000	0.000
171	B	460	MET	0	0.029	0.011	21.068	-0.087	-0.087	0.000	0.000	0.000	0.000
172	B	461	ASP	-1	-0.871	-0.949	23.863	-10.271	-10.271	0.000	0.000	0.000	0.000
173	B	462	ASP	-1	-0.893	-0.961	27.151	-9.575	-9.575	0.000	0.000	0.000	0.000
174	B	463	MET	0	-0.019	-0.004	21.747	0.162	0.162	0.000	0.000	0.000	0.000
175	B	464	MET	0	0.006	0.003	25.225	0.061	0.061	0.000	0.000	0.000	0.000
176	B	465	LEU	0	0.026	0.018	27.507	0.173	0.173	0.000	0.000	0.000	0.000
177	B	466	GLU	-1	-0.822	-0.918	27.728	-9.258	-9.258	0.000	0.000	0.000	0.000
178	B	467	MET	0	-0.070	-0.009	23.113	-0.051	-0.051	0.000	0.000	0.000	0.000
179	B	468	LEU	0	-0.048	-0.031	27.931	0.031	0.031	0.000	0.000	0.000	0.000
180	B	469	CYS	0	-0.058	-0.027	31.002	0.361	0.361	0.000	0.000	0.000	0.000
181	B	470	ALA	0	0.040	0.019	28.151	0.078	0.078	0.000	0.000	0.000	0.000
182	B	471	LYS	1	0.834	0.911	25.912	10.555	10.555	0.000	0.000	0.000	0.000
183	B	472	LEU	0	0.015	0.025	29.246	0.203	0.203	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:251:LYS)