FMO DATABASE

FMODB ID: ZVYLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2185706.035288
FMO2-HF: Nuclear repulsion	2108569.32779
FMO2-HF: Total energy	-77136.707498
FMO2-MP2: Total energy	-77358.843372

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.
-11.445	-3.662	7.722	-6.553	-8.951	-0.013

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 : 0.042 / q_NPA : 0.023

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	0.020	0.011	3.815	-1.121	1.598	-0.013	-1.605	-1.100	0.008
4	A	194	ASP	-1	-0.795	-0.907	4.353	-0.253	-0.067	-0.001	-0.016	-0.169	0.000
5	A	195	SER	0	0.034	0.009	7.140	0.053	0.053	0.000	0.000	0.000	0.000
6	A	196	ILE	0	0.012	0.010	4.364	-0.048	0.058	-0.001	-0.010	-0.095	0.000
7	A	197	GLY	0	0.020	0.011	4.274	0.155	0.226	-0.001	-0.019	-0.051	0.000
8	A	198	PHE	0	-0.011	-0.020	4.983	-0.028	0.003	-0.001	-0.002	-0.028	0.000
9	A	199	SER	0	-0.019	-0.002	8.287	0.015	0.015	0.000	0.000	0.000	0.000
10	A	200	ILE	0	0.028	0.016	4.012	-0.097	0.048	0.001	-0.026	-0.120	0.000
11	A	201	ILE	0	0.004	-0.006	7.267	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	202	LYS	1	0.972	0.992	9.516	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	203	LYS	1	0.811	0.909	10.583	-0.348	-0.348	0.000	0.000	0.000	0.000
14	A	204	CYS	0	-0.080	-0.049	10.135	0.031	0.031	0.000	0.000	0.000	0.000
15	A	205	ILE	0	-0.037	-0.018	12.776	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	206	HIS	0	0.019	0.002	15.196	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	207	ALA	0	-0.006	0.017	16.417	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	208	VAL	0	-0.028	-0.020	16.481	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	209	GLU	-1	-0.765	-0.874	18.913	0.002	0.002	0.000	0.000	0.000	0.000
20	A	210	THR	0	-0.020	-0.022	20.760	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	211	ARG	1	0.848	0.931	19.205	-0.216	-0.216	0.000	0.000	0.000	0.000
22	A	212	GLY	0	0.001	-0.005	21.871	0.008	0.008	0.000	0.000	0.000	0.000
23	A	213	ILE	0	0.012	0.019	22.826	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	214	ASN	0	0.042	0.008	24.106	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	215	GLU	-1	-0.937	-0.947	23.129	0.140	0.140	0.000	0.000	0.000	0.000
26	A	216	GLN	0	-0.025	-0.023	24.713	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	217	GLY	0	-0.024	-0.010	23.619	0.012	0.012	0.000	0.000	0.000	0.000
28	A	218	LEU	0	0.045	0.033	19.567	0.017	0.017	0.000	0.000	0.000	0.000
29	A	219	TYR	0	-0.010	-0.034	13.847	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	220	ARG	1	0.901	0.957	17.262	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	221	ILE	0	-0.022	-0.012	19.822	0.009	0.009	0.000	0.000	0.000	0.000
32	A	222	VAL	0	-0.042	-0.013	15.737	0.021	0.021	0.000	0.000	0.000	0.000
33	A	223	GLY	0	0.018	0.010	16.575	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	224	VAL	0	0.012	-0.006	17.534	0.012	0.012	0.000	0.000	0.000	0.000
35	A	225	ASN	0	0.080	0.028	13.296	0.140	0.140	0.000	0.000	0.000	0.000
36	A	226	SER	0	0.036	0.015	14.200	0.098	0.098	0.000	0.000	0.000	0.000
37	A	227	ARG	1	0.836	0.906	15.064	-0.288	-0.288	0.000	0.000	0.000	0.000
38	A	228	VAL	0	0.006	0.007	10.707	0.028	0.028	0.000	0.000	0.000	0.000
39	A	229	GLN	0	0.026	0.007	9.263	0.378	0.378	0.000	0.000	0.000	0.000
40	A	230	LYS	1	0.946	0.982	10.090	-0.322	-0.322	0.000	0.000	0.000	0.000
41	A	231	LEU	0	0.023	0.020	11.076	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	232	LEU	0	0.015	-0.001	5.645	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	233	SER	0	-0.031	-0.020	7.158	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	234	ILE	0	-0.072	-0.052	8.668	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	235	LEU	0	0.013	0.019	7.636	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	236	MET	0	-0.075	-0.024	2.374	-0.676	-0.118	0.978	-0.392	-1.144	0.001
47	A	237	ASP	-1	-0.855	-0.940	6.341	0.272	0.272	0.000	0.000	0.000	0.000
48	A	238	PRO	0	-0.050	-0.002	9.476	0.038	0.038	0.000	0.000	0.000	0.000
49	A	239	LYS	1	0.895	0.944	11.217	-0.800	-0.800	0.000	0.000	0.000	0.000
50	A	240	THR	0	-0.027	-0.024	14.625	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	241	ALA	0	-0.018	0.004	14.191	0.013	0.013	0.000	0.000	0.000	0.000
52	A	242	THR	0	-0.005	-0.038	15.979	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	243	GLU	-1	-0.857	-0.906	11.735	0.457	0.457	0.000	0.000	0.000	0.000
54	A	244	THR	0	-0.018	-0.017	13.820	0.011	0.011	0.000	0.000	0.000	0.000
55	A	245	GLU	-1	-0.841	-0.903	15.119	0.179	0.179	0.000	0.000	0.000	0.000
56	A	246	THR	0	-0.009	0.004	15.384	0.000	0.000	0.000	0.000	0.000	0.000
57	A	247	GLU	-1	-0.893	-0.936	16.502	0.141	0.141	0.000	0.000	0.000	0.000
58	A	248	ILE	0	-0.050	-0.026	12.889	0.017	0.017	0.000	0.000	0.000	0.000
59	A	249	CYS	0	0.011	0.001	16.604	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	250	ALA	0	0.063	0.007	19.390	0.017	0.017	0.000	0.000	0.000	0.000
61	A	251	GLU	-1	-0.866	-0.921	20.474	0.261	0.261	0.000	0.000	0.000	0.000
62	A	252	TRP	0	-0.087	-0.035	15.522	0.042	0.042	0.000	0.000	0.000	0.000
63	A	253	GLU	-1	-0.774	-0.873	18.837	0.255	0.255	0.000	0.000	0.000	0.000
64	A	254	ILE	0	0.117	0.058	18.038	0.045	0.045	0.000	0.000	0.000	0.000
65	A	255	LYS	1	0.921	0.956	17.603	-0.215	-0.215	0.000	0.000	0.000	0.000
66	A	256	THR	0	-0.047	-0.029	14.543	0.023	0.023	0.000	0.000	0.000	0.000
67	A	257	ILE	0	0.052	0.026	13.678	0.096	0.096	0.000	0.000	0.000	0.000
68	A	258	THR	0	-0.007	0.005	12.913	0.030	0.030	0.000	0.000	0.000	0.000
69	A	259	SER	0	-0.013	-0.025	12.770	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	260	ALA	0	0.000	0.014	9.543	0.080	0.080	0.000	0.000	0.000	0.000
71	A	261	LEU	0	0.038	0.031	8.116	0.220	0.220	0.000	0.000	0.000	0.000
72	A	262	LYS	1	0.888	0.923	8.151	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	263	THR	0	-0.061	-0.053	7.720	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	264	TYR	0	0.083	0.041	2.087	-1.146	-0.848	2.701	-1.118	-1.881	-0.008
75	A	265	LEU	0	0.031	0.015	3.329	-2.474	-1.879	0.023	-0.340	-0.278	-0.003
76	A	266	ARG	1	0.901	0.951	6.008	-0.611	-0.611	0.000	0.000	0.000	0.000
77	A	267	MET	0	-0.035	-0.009	2.379	-2.533	-1.656	2.465	-1.278	-2.064	0.009
78	A	268	LEU	0	-0.036	0.013	2.405	-6.553	-4.555	1.571	-1.718	-1.850	-0.020
79	A	269	PRO	0	0.023	0.022	3.952	1.329	1.528	0.000	-0.029	-0.171	0.000
80	A	270	GLY	0	0.007	0.004	6.270	0.649	0.649	0.000	0.000	0.000	0.000
81	A	271	PRO	0	-0.053	-0.009	8.049	-0.289	-0.289	0.000	0.000	0.000	0.000
82	A	272	LEU	0	0.050	0.027	9.118	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	273	MET	0	0.005	0.009	10.499	0.058	0.058	0.000	0.000	0.000	0.000
84	A	274	MET	0	-0.014	-0.007	12.869	0.079	0.079	0.000	0.000	0.000	0.000
85	A	275	TYR	0	0.055	0.007	11.819	0.039	0.039	0.000	0.000	0.000	0.000
86	A	276	GLN	0	-0.028	-0.012	15.812	0.019	0.019	0.000	0.000	0.000	0.000
87	A	277	PHE	0	0.025	0.010	17.798	0.046	0.046	0.000	0.000	0.000	0.000
88	A	278	GLN	0	-0.014	-0.003	15.201	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	279	ARG	1	0.845	0.892	19.299	0.267	0.267	0.000	0.000	0.000	0.000
90	A	280	SER	0	-0.002	0.003	22.659	0.030	0.030	0.000	0.000	0.000	0.000
91	A	281	PHE	0	0.058	0.011	18.360	0.023	0.023	0.000	0.000	0.000	0.000
92	A	282	ILE	0	-0.015	0.002	20.775	0.021	0.021	0.000	0.000	0.000	0.000
93	A	283	LYS	1	0.866	0.922	24.095	0.175	0.175	0.000	0.000	0.000	0.000
94	A	284	ALA	0	-0.014	-0.007	25.737	0.015	0.015	0.000	0.000	0.000	0.000
95	A	285	ALA	0	0.026	0.004	25.008	0.013	0.013	0.000	0.000	0.000	0.000
96	A	286	LYS	1	0.790	0.885	27.091	0.141	0.141	0.000	0.000	0.000	0.000
97	A	287	LEU	0	-0.061	-0.008	30.074	0.009	0.009	0.000	0.000	0.000	0.000
98	A	288	GLU	-1	-0.850	-0.933	32.578	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	289	ASN	0	-0.031	-0.006	35.311	0.007	0.007	0.000	0.000	0.000	0.000
100	A	290	GLN	0	0.078	0.032	30.821	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	291	GLU	-1	-0.890	-0.946	32.308	-0.077	-0.077	0.000	0.000	0.000	0.000
102	A	292	SER	0	-0.026	-0.017	32.739	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	293	ARG	1	0.846	0.924	28.780	0.082	0.082	0.000	0.000	0.000	0.000
104	A	294	VAL	0	0.034	0.021	27.782	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	295	SER	0	0.010	0.010	27.791	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	296	GLU	-1	-0.844	-0.920	27.897	-0.175	-0.175	0.000	0.000	0.000	0.000
107	A	297	ILE	0	0.006	0.006	22.543	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	298	HIS	0	-0.020	-0.007	23.694	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	299	SER	0	0.044	0.005	24.769	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	300	LEU	0	-0.092	-0.040	22.190	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	301	VAL	0	0.019	0.011	19.544	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	302	HIS	0	-0.035	-0.031	20.332	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	303	ARG	1	0.858	0.940	22.366	0.212	0.212	0.000	0.000	0.000	0.000
114	A	304	LEU	0	-0.053	0.003	16.083	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	305	PRO	0	0.038	0.013	15.178	0.039	0.039	0.000	0.000	0.000	0.000
116	A	306	GLU	-1	-0.766	-0.871	15.957	-0.315	-0.315	0.000	0.000	0.000	0.000
117	A	307	LYS	1	0.877	0.929	9.631	0.877	0.877	0.000	0.000	0.000	0.000
118	A	308	ASN	0	-0.002	-0.016	11.663	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	309	ARG	1	0.890	0.939	13.044	0.333	0.333	0.000	0.000	0.000	0.000
120	A	310	GLN	0	-0.035	-0.039	13.962	0.027	0.027	0.000	0.000	0.000	0.000
121	A	311	MET	0	-0.035	-0.007	6.612	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	312	LEU	0	-0.012	-0.011	12.111	0.053	0.053	0.000	0.000	0.000	0.000
123	A	313	HIS	0	0.015	0.014	14.497	0.045	0.045	0.000	0.000	0.000	0.000
124	A	314	LEU	0	-0.012	-0.004	12.599	0.038	0.038	0.000	0.000	0.000	0.000
125	A	315	LEU	0	-0.019	-0.017	10.690	0.041	0.041	0.000	0.000	0.000	0.000
126	A	316	MET	0	-0.015	-0.003	15.053	0.040	0.040	0.000	0.000	0.000	0.000
127	A	317	ASN	0	0.006	0.006	18.493	0.035	0.035	0.000	0.000	0.000	0.000
128	A	318	HIS	0	-0.001	-0.006	16.445	0.035	0.035	0.000	0.000	0.000	0.000
129	A	319	LEU	0	-0.004	-0.017	16.231	0.021	0.021	0.000	0.000	0.000	0.000
130	A	320	ALA	0	0.015	0.017	19.825	0.012	0.012	0.000	0.000	0.000	0.000
131	A	321	LYS	1	0.852	0.932	20.422	0.019	0.019	0.000	0.000	0.000	0.000
132	A	322	VAL	0	-0.042	-0.022	19.788	0.012	0.012	0.000	0.000	0.000	0.000
133	A	323	ALA	0	0.008	0.000	23.060	0.007	0.007	0.000	0.000	0.000	0.000
134	A	324	ASP	-1	-0.927	-0.948	25.157	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	325	ASN	0	-0.041	-0.018	26.749	0.000	0.000	0.000	0.000	0.000	0.000
136	A	326	HIS	0	0.022	0.010	27.683	0.009	0.009	0.000	0.000	0.000	0.000
137	A	327	LYS	1	0.845	0.919	28.574	0.003	0.003	0.000	0.000	0.000	0.000
138	A	328	GLN	0	0.029	0.021	29.707	0.007	0.007	0.000	0.000	0.000	0.000
139	A	329	ASN	0	0.056	0.021	25.040	0.000	0.000	0.000	0.000	0.000	0.000
140	A	330	LEU	0	-0.031	-0.026	26.081	0.006	0.006	0.000	0.000	0.000	0.000
141	A	331	MET	0	-0.072	-0.010	20.813	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	332	THR	0	0.045	0.028	24.961	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	333	VAL	0	0.096	0.038	24.128	0.002	0.002	0.000	0.000	0.000	0.000
144	A	334	ALA	0	0.044	0.029	23.499	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	335	ASN	0	-0.084	-0.053	23.898	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	336	LEU	0	-0.008	-0.001	19.102	0.006	0.006	0.000	0.000	0.000	0.000
147	A	337	GLY	0	0.072	0.033	19.064	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.037	-0.022	19.661	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	339	VAL	0	-0.059	-0.017	15.803	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	340	PHE	0	0.006	-0.027	12.461	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	341	GLY	0	0.059	0.046	14.983	-0.056	-0.056	0.000	0.000	0.000	0.000
152	A	342	PRO	0	-0.049	-0.032	15.908	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	343	THR	0	-0.109	-0.049	10.244	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	344	LEU	0	-0.019	-0.012	10.635	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	345	LEU	0	0.001	0.013	12.566	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	346	ARG	1	0.866	0.930	6.556	1.437	1.437	0.000	0.000	0.000	0.000
157	A	347	PRO	0	0.052	0.017	14.060	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	348	GLN	0	-0.046	-0.037	16.580	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	349	GLU	-1	-0.824	-0.894	17.629	-0.255	-0.255	0.000	0.000	0.000	0.000
160	A	350	GLU	-1	-0.838	-0.898	19.181	-0.181	-0.181	0.000	0.000	0.000	0.000
161	A	351	THR	0	-0.063	-0.041	21.296	0.016	0.016	0.000	0.000	0.000	0.000
162	A	352	VAL	0	0.030	0.011	23.604	0.011	0.011	0.000	0.000	0.000	0.000
163	A	353	ALA	0	0.039	0.032	27.321	0.010	0.010	0.000	0.000	0.000	0.000
164	A	354	ALA	0	0.018	0.007	24.214	0.005	0.005	0.000	0.000	0.000	0.000
165	A	355	ILE	0	0.031	0.012	24.337	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	356	MET	0	-0.042	-0.026	25.904	0.008	0.008	0.000	0.000	0.000	0.000
167	A	357	ASP	-1	-0.776	-0.876	24.924	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	358	ILE	0	0.007	0.002	20.702	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	359	LYS	1	0.910	0.947	22.477	0.080	0.080	0.000	0.000	0.000	0.000
170	A	360	PHE	0	0.047	0.011	24.476	0.003	0.003	0.000	0.000	0.000	0.000
171	A	361	GLN	0	-0.030	-0.010	17.222	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	362	ASN	0	0.004	-0.016	20.181	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	363	ILE	0	0.041	0.036	21.761	0.001	0.001	0.000	0.000	0.000	0.000
174	A	364	VAL	0	0.001	0.011	19.812	0.001	0.001	0.000	0.000	0.000	0.000
175	A	365	ILE	0	-0.037	-0.015	16.547	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	366	GLU	-1	-0.868	-0.944	20.150	-0.072	-0.072	0.000	0.000	0.000	0.000
177	A	367	ILE	0	-0.009	0.001	23.562	0.006	0.006	0.000	0.000	0.000	0.000
178	A	368	LEU	0	-0.024	-0.016	18.444	0.001	0.001	0.000	0.000	0.000	0.000
179	A	369	ILE	0	-0.007	-0.008	19.707	0.004	0.004	0.000	0.000	0.000	0.000
180	A	370	GLU	-1	-0.926	-0.974	22.596	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	371	ASN	0	-0.064	-0.025	25.320	0.012	0.012	0.000	0.000	0.000	0.000
182	A	372	HIS	0	0.014	0.011	21.968	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	373	GLU	-1	-0.874	-0.930	23.895	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	374	LYS	1	0.869	0.927	26.266	0.106	0.106	0.000	0.000	0.000	0.000
185	A	375	ILE	0	-0.015	-0.003	22.581	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	376	PHE	0	-0.018	-0.026	18.482	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	377	ASN	0	-0.022	0.003	23.004	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	378	THR	0	-0.042	-0.021	25.653	0.010	0.010	0.000	0.000	0.000	0.000
189	A	379	VAL	0	0.008	0.004	26.965	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	380	PRO	0	-0.028	0.007	27.037	0.008	0.008	0.000	0.000	0.000	0.000
191	A	381	GLU	-1	-0.866	-0.924	29.858	-0.106	-0.106	0.000	0.000	0.000	0.000

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