FMO DATABASE

FMODB ID: 6Y67Z

Calculation Name: 1F7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZMW5

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2184793.860017
FMO2-HF: Nuclear repulsion	2107658.198136
FMO2-HF: Total energy	-77135.66188
FMO2-MP2: Total energy	-77357.88086

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:191:ALA)

Summations of interaction energy for fragment #1(A:191:ALA)

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.
-10.786	-6.301	13.886	-8.101	-10.271	-0.022

Interaction energy analysis for fragmet #1(A:191:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.028

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	193	LEU	0	0.000	0.010	3.323	-1.387	1.568	0.039	-1.762	-1.232	0.004
4	A	194	ASP	-1	-0.823	-0.934	4.507	-0.464	-0.263	-0.001	-0.011	-0.189	0.000
5	A	195	SER	0	-0.003	-0.015	6.904	0.077	0.077	0.000	0.000	0.000	0.000
6	A	196	ILE	0	0.071	0.048	4.587	-0.027	0.066	-0.001	-0.006	-0.085	0.000
7	A	197	GLY	0	0.034	0.019	4.190	0.155	0.236	-0.001	-0.022	-0.058	0.000
8	A	198	PHE	0	-0.028	-0.029	4.811	0.009	0.042	-0.001	-0.003	-0.029	0.000
9	A	199	SER	0	-0.021	0.007	8.171	0.035	0.035	0.000	0.000	0.000	0.000
10	A	200	ILE	0	0.039	0.015	4.042	-0.071	0.052	0.000	-0.019	-0.105	0.000
11	A	201	ILE	0	-0.003	-0.011	7.368	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	202	LYS	1	0.960	0.979	9.614	0.058	0.058	0.000	0.000	0.000	0.000
13	A	203	LYS	1	0.814	0.924	10.955	-0.288	-0.288	0.000	0.000	0.000	0.000
14	A	204	CYS	0	-0.070	-0.037	10.263	0.034	0.034	0.000	0.000	0.000	0.000
15	A	205	ILE	0	-0.022	-0.011	13.233	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	206	HIS	0	0.056	0.026	15.366	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	207	ALA	0	-0.015	0.012	16.526	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	208	VAL	0	-0.026	-0.019	16.642	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	209	GLU	-1	-0.838	-0.923	19.126	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	210	THR	0	-0.026	-0.022	21.019	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	211	ARG	1	0.877	0.945	18.880	-0.206	-0.206	0.000	0.000	0.000	0.000
22	A	212	GLY	0	0.004	-0.008	21.942	0.009	0.009	0.000	0.000	0.000	0.000
23	A	213	ILE	0	0.013	0.021	22.943	0.000	0.000	0.000	0.000	0.000	0.000
24	A	214	ASN	0	0.021	-0.009	24.371	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	215	GLU	-1	-0.951	-0.950	23.159	0.134	0.134	0.000	0.000	0.000	0.000
26	A	216	GLN	0	0.003	-0.005	24.712	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	217	GLY	0	-0.035	-0.015	23.619	0.013	0.013	0.000	0.000	0.000	0.000
28	A	218	LEU	0	0.037	0.029	19.740	0.019	0.019	0.000	0.000	0.000	0.000
29	A	219	TYR	0	-0.002	-0.031	13.958	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	220	ARG	1	0.936	0.980	17.264	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	221	ILE	0	-0.027	-0.015	19.824	0.012	0.012	0.000	0.000	0.000	0.000
32	A	222	VAL	0	-0.029	-0.009	15.908	0.020	0.020	0.000	0.000	0.000	0.000
33	A	223	GLY	0	0.001	-0.002	16.566	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	224	VAL	0	0.016	0.001	17.535	0.015	0.015	0.000	0.000	0.000	0.000
35	A	225	ASN	0	0.046	0.012	13.495	0.130	0.130	0.000	0.000	0.000	0.000
36	A	226	SER	0	0.067	0.024	14.264	0.103	0.103	0.000	0.000	0.000	0.000
37	A	227	ARG	1	0.897	0.949	15.183	-0.305	-0.305	0.000	0.000	0.000	0.000
38	A	228	VAL	0	0.008	0.010	10.605	0.026	0.026	0.000	0.000	0.000	0.000
39	A	229	GLN	0	0.027	0.014	9.549	0.365	0.365	0.000	0.000	0.000	0.000
40	A	230	LYS	1	0.957	0.989	10.261	-0.337	-0.337	0.000	0.000	0.000	0.000
41	A	231	LEU	0	0.021	0.023	10.826	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	232	LEU	0	0.020	0.000	5.468	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	233	SER	0	-0.032	-0.021	7.266	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	234	ILE	0	-0.077	-0.060	8.912	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	235	LEU	0	0.006	0.020	7.360	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	236	MET	0	-0.083	-0.032	2.348	-0.685	-0.179	0.605	-0.253	-0.859	0.000
47	A	237	ASP	-1	-0.846	-0.937	6.498	0.208	0.208	0.000	0.000	0.000	0.000
48	A	238	PRO	0	-0.039	0.014	9.446	0.053	0.053	0.000	0.000	0.000	0.000
49	A	239	LYS	1	0.878	0.939	11.618	-0.834	-0.834	0.000	0.000	0.000	0.000
50	A	240	THR	0	-0.023	-0.031	14.878	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	241	ALA	0	-0.022	0.007	14.031	0.013	0.013	0.000	0.000	0.000	0.000
52	A	242	THR	0	-0.019	-0.042	15.789	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	243	GLU	-1	-0.844	-0.919	11.218	0.452	0.452	0.000	0.000	0.000	0.000
54	A	244	THR	0	-0.017	-0.020	13.318	0.002	0.002	0.000	0.000	0.000	0.000
55	A	245	GLU	-1	-0.897	-0.943	15.160	0.177	0.177	0.000	0.000	0.000	0.000
56	A	246	THR	0	0.065	0.054	14.846	0.003	0.003	0.000	0.000	0.000	0.000
57	A	247	GLU	-1	-0.922	-0.967	16.537	0.124	0.124	0.000	0.000	0.000	0.000
58	A	248	ILE	0	-0.059	-0.024	12.844	0.021	0.021	0.000	0.000	0.000	0.000
59	A	249	CYS	0	0.012	0.019	16.420	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	250	ALA	0	0.053	0.003	19.238	0.017	0.017	0.000	0.000	0.000	0.000
61	A	251	GLU	-1	-0.905	-0.960	20.560	0.258	0.258	0.000	0.000	0.000	0.000
62	A	252	TRP	0	-0.107	-0.045	15.584	0.043	0.043	0.000	0.000	0.000	0.000
63	A	253	GLU	-1	-0.854	-0.942	18.711	0.253	0.253	0.000	0.000	0.000	0.000
64	A	254	ILE	0	0.134	0.066	17.831	0.045	0.045	0.000	0.000	0.000	0.000
65	A	255	LYS	1	0.958	0.984	17.420	-0.207	-0.207	0.000	0.000	0.000	0.000
66	A	256	THR	0	-0.038	-0.034	14.503	0.026	0.026	0.000	0.000	0.000	0.000
67	A	257	ILE	0	0.044	0.022	13.436	0.099	0.099	0.000	0.000	0.000	0.000
68	A	258	THR	0	-0.009	0.011	12.832	0.028	0.028	0.000	0.000	0.000	0.000
69	A	259	SER	0	0.008	-0.009	12.770	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	260	ALA	0	0.001	0.007	9.284	0.086	0.086	0.000	0.000	0.000	0.000
71	A	261	LEU	0	0.040	0.029	8.115	0.227	0.227	0.000	0.000	0.000	0.000
72	A	262	LYS	1	0.886	0.935	8.151	-0.286	-0.286	0.000	0.000	0.000	0.000
73	A	263	THR	0	-0.085	-0.049	7.753	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	264	TYR	0	0.098	0.035	1.885	0.051	-1.856	6.582	-2.052	-2.624	-0.012
75	A	265	LEU	0	0.018	0.008	3.331	-2.460	-1.877	0.023	-0.334	-0.271	-0.003
76	A	266	ARG	1	0.874	0.931	6.010	-0.633	-0.633	0.000	0.000	0.000	0.000
77	A	267	MET	0	-0.020	-0.004	2.290	-2.781	-3.411	5.024	-1.775	-2.619	0.008
78	A	268	LEU	0	-0.028	0.018	2.404	-6.785	-4.535	1.617	-1.838	-2.029	-0.019
79	A	269	PRO	0	0.021	0.027	3.944	1.493	1.690	0.000	-0.026	-0.171	0.000
80	A	270	GLY	0	0.009	0.004	6.266	0.669	0.669	0.000	0.000	0.000	0.000
81	A	271	PRO	0	-0.055	-0.014	8.041	-0.315	-0.315	0.000	0.000	0.000	0.000
82	A	272	LEU	0	0.068	0.038	8.906	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	273	MET	0	-0.004	0.009	10.501	0.065	0.065	0.000	0.000	0.000	0.000
84	A	274	MET	0	-0.015	-0.006	12.869	0.096	0.096	0.000	0.000	0.000	0.000
85	A	275	TYR	0	0.069	0.014	11.989	0.036	0.036	0.000	0.000	0.000	0.000
86	A	276	GLN	0	-0.030	-0.010	15.805	0.024	0.024	0.000	0.000	0.000	0.000
87	A	277	PHE	0	0.029	0.008	17.788	0.049	0.049	0.000	0.000	0.000	0.000
88	A	278	GLN	0	0.015	0.015	15.258	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	279	ARG	1	0.938	0.966	19.304	0.272	0.272	0.000	0.000	0.000	0.000
90	A	280	SER	0	-0.010	0.000	22.628	0.034	0.034	0.000	0.000	0.000	0.000
91	A	281	PHE	0	0.060	0.012	18.453	0.022	0.022	0.000	0.000	0.000	0.000
92	A	282	ILE	0	-0.006	0.012	21.274	0.021	0.021	0.000	0.000	0.000	0.000
93	A	283	LYS	1	0.894	0.957	24.099	0.185	0.185	0.000	0.000	0.000	0.000
94	A	284	ALA	0	-0.015	-0.008	25.764	0.015	0.015	0.000	0.000	0.000	0.000
95	A	285	ALA	0	0.039	0.008	25.024	0.014	0.014	0.000	0.000	0.000	0.000
96	A	286	LYS	1	0.845	0.920	27.094	0.145	0.145	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.063	-0.012	30.078	0.009	0.009	0.000	0.000	0.000	0.000
98	A	288	GLU	-1	-0.866	-0.939	32.581	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	289	ASN	0	-0.009	0.007	35.298	0.008	0.008	0.000	0.000	0.000	0.000
100	A	290	GLN	0	0.045	0.018	30.873	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	291	GLU	-1	-0.898	-0.949	32.310	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	292	SER	0	-0.032	-0.009	32.740	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	293	ARG	1	0.889	0.945	28.888	0.091	0.091	0.000	0.000	0.000	0.000
104	A	294	VAL	0	0.032	0.022	27.780	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	295	SER	0	0.020	0.002	27.792	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	296	GLU	-1	-0.917	-0.971	27.825	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	297	ILE	0	0.000	0.004	22.596	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	298	HIS	0	-0.018	-0.003	23.696	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	299	SER	0	0.025	-0.004	24.759	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	300	LEU	0	-0.093	-0.051	22.202	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	301	VAL	0	0.013	0.010	19.270	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	302	HIS	0	-0.025	-0.024	20.139	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	303	ARG	1	0.898	0.969	22.269	0.235	0.235	0.000	0.000	0.000	0.000
114	A	304	LEU	0	-0.048	0.003	16.003	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	305	PRO	0	0.031	0.020	14.692	0.042	0.042	0.000	0.000	0.000	0.000
116	A	306	GLU	-1	-0.765	-0.866	15.517	-0.353	-0.353	0.000	0.000	0.000	0.000
117	A	307	LYS	1	0.909	0.957	9.735	0.954	0.954	0.000	0.000	0.000	0.000
118	A	308	ASN	0	0.005	-0.015	11.667	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	309	ARG	1	0.901	0.936	12.661	0.366	0.366	0.000	0.000	0.000	0.000
120	A	310	GLN	0	-0.029	-0.044	13.752	0.030	0.030	0.000	0.000	0.000	0.000
121	A	311	MET	0	-0.030	0.001	6.602	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	312	LEU	0	-0.012	-0.013	11.874	0.058	0.058	0.000	0.000	0.000	0.000
123	A	313	HIS	0	0.022	0.017	14.324	0.050	0.050	0.000	0.000	0.000	0.000
124	A	314	LEU	0	-0.014	-0.006	12.249	0.041	0.041	0.000	0.000	0.000	0.000
125	A	315	LEU	0	-0.001	-0.012	10.824	0.043	0.043	0.000	0.000	0.000	0.000
126	A	316	MET	0	-0.023	-0.003	15.028	0.045	0.045	0.000	0.000	0.000	0.000
127	A	317	ASN	0	-0.004	0.014	18.492	0.039	0.039	0.000	0.000	0.000	0.000
128	A	318	HIS	0	0.023	0.009	16.616	0.037	0.037	0.000	0.000	0.000	0.000
129	A	319	LEU	0	-0.016	-0.023	16.288	0.024	0.024	0.000	0.000	0.000	0.000
130	A	320	ALA	0	0.026	0.019	19.824	0.014	0.014	0.000	0.000	0.000	0.000
131	A	321	LYS	1	0.921	0.974	22.002	0.029	0.029	0.000	0.000	0.000	0.000
132	A	322	VAL	0	-0.054	-0.018	19.718	0.013	0.013	0.000	0.000	0.000	0.000
133	A	323	ALA	0	0.017	-0.005	23.059	0.009	0.009	0.000	0.000	0.000	0.000
134	A	324	ASP	-1	-0.939	-0.956	25.156	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	325	ASN	0	-0.030	-0.009	26.786	0.001	0.001	0.000	0.000	0.000	0.000
136	A	326	HIS	0	-0.017	-0.015	27.692	0.010	0.010	0.000	0.000	0.000	0.000
137	A	327	LYS	1	0.886	0.949	28.574	0.005	0.005	0.000	0.000	0.000	0.000
138	A	328	GLN	0	0.016	0.012	29.597	0.009	0.009	0.000	0.000	0.000	0.000
139	A	329	ASN	0	0.063	0.030	25.010	0.000	0.000	0.000	0.000	0.000	0.000
140	A	330	LEU	0	-0.039	-0.034	26.081	0.006	0.006	0.000	0.000	0.000	0.000
141	A	331	MET	0	-0.083	-0.031	20.892	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	332	THR	0	0.038	0.022	24.962	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	333	VAL	0	0.106	0.044	24.137	0.002	0.002	0.000	0.000	0.000	0.000
144	A	334	ALA	0	0.052	0.030	23.500	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	335	ASN	0	-0.085	-0.054	23.862	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	336	LEU	0	-0.015	-0.001	19.274	0.007	0.007	0.000	0.000	0.000	0.000
147	A	337	GLY	0	0.075	0.032	19.066	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.034	-0.015	19.664	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	339	VAL	0	-0.063	-0.024	15.656	0.001	0.001	0.000	0.000	0.000	0.000
150	A	340	PHE	0	0.004	-0.024	12.555	0.000	0.000	0.000	0.000	0.000	0.000
151	A	341	GLY	0	0.061	0.043	14.987	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	342	PRO	0	-0.058	-0.034	15.782	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	343	THR	0	-0.106	-0.056	10.277	0.001	0.001	0.000	0.000	0.000	0.000
154	A	344	LEU	0	-0.021	-0.008	10.639	-0.146	-0.146	0.000	0.000	0.000	0.000
155	A	345	LEU	0	-0.008	0.002	12.570	-0.086	-0.086	0.000	0.000	0.000	0.000
156	A	346	ARG	1	0.855	0.918	6.666	1.430	1.430	0.000	0.000	0.000	0.000
157	A	347	PRO	0	-0.017	-0.021	14.054	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	348	GLN	0	-0.065	-0.042	16.575	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	349	GLU	-1	-0.841	-0.901	17.908	-0.260	-0.260	0.000	0.000	0.000	0.000
160	A	350	GLU	-1	-0.898	-0.953	19.215	-0.176	-0.176	0.000	0.000	0.000	0.000
161	A	351	THR	0	-0.033	-0.024	21.220	0.015	0.015	0.000	0.000	0.000	0.000
162	A	352	VAL	0	0.014	0.007	23.601	0.011	0.011	0.000	0.000	0.000	0.000
163	A	353	ALA	0	0.061	0.034	27.318	0.010	0.010	0.000	0.000	0.000	0.000
164	A	354	ALA	0	0.022	0.010	24.183	0.005	0.005	0.000	0.000	0.000	0.000
165	A	355	ILE	0	0.020	0.010	24.393	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	356	MET	0	-0.062	-0.043	25.899	0.007	0.007	0.000	0.000	0.000	0.000
167	A	357	ASP	-1	-0.826	-0.923	24.969	-0.135	-0.135	0.000	0.000	0.000	0.000
168	A	358	ILE	0	-0.003	-0.004	20.673	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	359	LYS	1	0.937	0.965	22.482	0.077	0.077	0.000	0.000	0.000	0.000
170	A	360	PHE	0	0.038	0.012	24.480	0.003	0.003	0.000	0.000	0.000	0.000
171	A	361	GLN	0	0.005	0.007	17.991	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	362	ASN	0	0.015	-0.010	20.185	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	363	ILE	0	0.042	0.038	21.765	0.001	0.001	0.000	0.000	0.000	0.000
174	A	364	VAL	0	0.002	0.009	19.721	0.001	0.001	0.000	0.000	0.000	0.000
175	A	365	ILE	0	-0.035	-0.011	16.582	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	366	GLU	-1	-0.887	-0.952	20.152	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	367	ILE	0	-0.012	0.002	23.564	0.006	0.006	0.000	0.000	0.000	0.000
178	A	368	LEU	0	-0.024	-0.018	18.518	0.000	0.000	0.000	0.000	0.000	0.000
179	A	369	ILE	0	-0.012	-0.007	19.987	0.003	0.003	0.000	0.000	0.000	0.000
180	A	370	GLU	-1	-0.930	-0.978	22.596	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	371	ASN	0	-0.061	-0.017	25.337	0.013	0.013	0.000	0.000	0.000	0.000
182	A	372	HIS	0	0.001	-0.001	21.906	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	373	GLU	-1	-0.913	-0.954	23.773	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	374	LYS	1	0.911	0.942	26.106	0.106	0.106	0.000	0.000	0.000	0.000
185	A	375	ILE	0	-0.007	-0.001	22.377	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	376	PHE	0	-0.025	-0.029	18.080	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	377	ASN	0	-0.031	-0.005	22.750	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	378	THR	0	-0.056	-0.016	25.394	0.011	0.011	0.000	0.000	0.000	0.000
189	A	379	VAL	0	0.017	0.004	26.653	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	380	PRO	0	-0.060	-0.013	26.690	0.009	0.009	0.000	0.000	0.000	0.000
191	A	381	GLU	-1	-0.855	-0.921	29.574	-0.118	-0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:191:ALA)