FMO DATABASE

FMODB ID: JV279

Calculation Name: 2CLS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-triphosphate

Ligand 3-letter code: GTP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CLS

Chain ID: A

ChEMBL ID:

UniProt ID: Q92730

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1927802.081384
FMO2-HF: Nuclear repulsion	1855321.060933
FMO2-HF: Total energy	-72481.020451
FMO2-MP2: Total energy	-72684.751248

3D Structure Molmil

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
-137.509	-136.243	5.07	-2.551	-3.789	-0.021

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.913

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	12	ALA	0	0.054	0.044	2.858	-0.434	2.463	0.490	-1.333	-2.055	-0.011
4	A	13	ARG	1	0.824	0.894	4.131	29.230	29.317	0.000	-0.018	-0.070	0.000
50	A	59	GLN	0	-0.032	-0.021	1.972	-7.948	-9.648	4.581	-1.189	-1.694	-0.010
52	A	61	VAL	0	0.036	0.009	5.120	-6.189	-6.207	-0.001	-0.011	0.030	0.000
5	A	14	CYS	0	-0.013	0.001	7.365	0.442	0.442	0.000	0.000	0.000	0.000
6	A	15	LYS	1	0.796	0.907	10.673	15.653	15.653	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.019	0.005	14.290	0.629	0.629	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.016	0.000	17.146	0.351	0.351	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.011	0.011	20.879	0.100	0.100	0.000	0.000	0.000	0.000
10	A	19	VAL	0	0.017	0.021	23.778	0.392	0.392	0.000	0.000	0.000	0.000
11	A	20	GLY	0	0.080	0.035	27.146	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	21	ASP	-1	-0.799	-0.891	30.383	-8.752	-8.752	0.000	0.000	0.000	0.000
13	A	22	VAL	0	0.008	-0.008	32.870	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	23	GLN	0	-0.006	-0.004	34.469	0.215	0.215	0.000	0.000	0.000	0.000
15	A	24	CYS	0	-0.090	-0.025	30.626	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	25	GLY	0	0.087	0.020	29.857	0.032	0.032	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.839	0.924	26.329	10.201	10.201	0.000	0.000	0.000	0.000
18	A	27	THR	0	0.009	-0.020	25.794	-0.282	-0.282	0.000	0.000	0.000	0.000
19	A	28	ALA	0	-0.011	-0.005	26.642	-0.267	-0.267	0.000	0.000	0.000	0.000
20	A	29	MET	0	-0.020	-0.007	23.595	-0.264	-0.264	0.000	0.000	0.000	0.000
21	A	30	LEU	0	0.037	0.018	20.483	-0.510	-0.510	0.000	0.000	0.000	0.000
22	A	31	GLN	0	-0.035	-0.016	22.468	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	32	VAL	0	0.007	0.015	23.790	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.072	-0.032	17.261	-0.383	-0.383	0.000	0.000	0.000	0.000
25	A	34	ALA	0	-0.015	-0.017	19.303	-0.749	-0.749	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.839	0.924	20.223	11.910	11.910	0.000	0.000	0.000	0.000
27	A	36	ASP	-1	-0.921	-0.936	22.720	-13.991	-13.991	0.000	0.000	0.000	0.000
28	A	37	CYS	0	-0.026	-0.016	24.955	0.722	0.722	0.000	0.000	0.000	0.000
29	A	38	TYR	0	0.033	0.006	27.875	-0.274	-0.274	0.000	0.000	0.000	0.000
30	A	39	PRO	0	-0.075	-0.026	29.395	0.291	0.291	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.848	-0.934	32.469	-8.608	-8.608	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.066	-0.027	35.765	0.299	0.299	0.000	0.000	0.000	0.000
33	A	42	TYR	0	0.018	-0.006	33.937	-0.279	-0.279	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.041	0.016	33.658	0.265	0.265	0.000	0.000	0.000	0.000
35	A	44	PRO	0	-0.060	-0.033	33.522	-0.239	-0.239	0.000	0.000	0.000	0.000
36	A	45	THR	0	0.012	0.014	27.967	0.126	0.126	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.035	-0.010	31.142	0.215	0.215	0.000	0.000	0.000	0.000
38	A	47	PHE	0	0.009	-0.031	26.418	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.927	-0.946	25.191	-10.946	-10.946	0.000	0.000	0.000	0.000
40	A	49	ASN	0	-0.045	-0.029	19.403	-0.904	-0.904	0.000	0.000	0.000	0.000
41	A	50	TYR	0	0.000	0.007	19.768	0.461	0.461	0.000	0.000	0.000	0.000
42	A	51	THR	0	-0.028	-0.005	13.959	-0.511	-0.511	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.053	0.019	14.635	0.818	0.818	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.036	-0.004	11.663	-1.979	-1.979	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.014	-0.008	10.683	1.561	1.561	0.000	0.000	0.000	0.000
46	A	55	GLU	-1	-0.913	-0.952	9.062	-32.866	-32.866	0.000	0.000	0.000	0.000
47	A	56	THR	0	-0.024	-0.032	8.480	3.266	3.266	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.929	-0.961	8.973	-26.283	-26.283	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.913	-0.941	6.649	-35.956	-35.956	0.000	0.000	0.000	0.000
51	A	60	ARG	1	0.831	0.909	4.863	39.736	39.736	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.853	-0.925	7.626	-21.106	-21.106	0.000	0.000	0.000	0.000
54	A	63	LEU	0	0.010	-0.001	9.593	0.080	0.080	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.009	0.012	12.593	1.312	1.312	0.000	0.000	0.000	0.000
56	A	65	LEU	0	0.011	-0.003	14.836	0.324	0.324	0.000	0.000	0.000	0.000
57	A	66	TRP	0	0.004	-0.004	17.374	1.172	1.172	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.750	-0.865	21.150	-11.261	-11.261	0.000	0.000	0.000	0.000
59	A	68	THR	0	-0.011	-0.038	24.599	0.360	0.360	0.000	0.000	0.000	0.000
60	A	69	SER	0	0.019	0.018	27.615	0.242	0.242	0.000	0.000	0.000	0.000
61	A	70	GLY	0	-0.002	0.000	31.387	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	71	SER	0	-0.022	-0.018	32.945	0.274	0.274	0.000	0.000	0.000	0.000
63	A	72	PRO	0	0.068	0.012	35.239	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	73	TYR	0	-0.055	-0.008	36.974	0.082	0.082	0.000	0.000	0.000	0.000
65	A	74	TYR	0	0.014	-0.007	32.461	0.046	0.046	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.746	-0.854	32.764	-8.993	-8.993	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.038	-0.021	33.201	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.037	-0.017	30.167	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.774	0.866	27.682	9.332	9.332	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.083	0.031	26.870	-0.444	-0.444	0.000	0.000	0.000	0.000
71	A	80	LEU	0	-0.017	0.009	25.888	-0.321	-0.321	0.000	0.000	0.000	0.000
72	A	81	CYS	0	-0.088	-0.042	22.726	-0.414	-0.414	0.000	0.000	0.000	0.000
73	A	82	TYR	0	0.005	-0.016	21.440	-0.687	-0.687	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.004	0.023	20.894	-0.563	-0.563	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.921	-0.963	15.907	-15.407	-15.407	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.052	-0.032	15.613	-0.793	-0.793	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.778	-0.870	12.467	-21.180	-21.180	0.000	0.000	0.000	0.000
78	A	87	ALA	0	0.009	-0.007	15.254	0.282	0.282	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.017	0.001	18.084	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.010	-0.009	18.343	0.192	0.192	0.000	0.000	0.000	0.000
81	A	90	LEU	0	0.004	0.001	22.292	0.390	0.390	0.000	0.000	0.000	0.000
82	A	91	CYS	0	-0.053	-0.021	25.421	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	92	PHE	0	0.046	0.009	27.765	0.319	0.319	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.713	-0.823	30.904	-9.020	-9.020	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.026	-0.006	30.955	0.243	0.243	0.000	0.000	0.000	0.000
86	A	95	SER	0	-0.034	-0.038	34.792	0.277	0.277	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.854	0.908	35.790	8.633	8.633	0.000	0.000	0.000	0.000
88	A	97	PRO	0	0.048	0.031	37.692	-0.212	-0.212	0.000	0.000	0.000	0.000
89	A	98	GLU	-1	-0.899	-0.961	38.714	-7.442	-7.442	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.016	-0.023	34.554	-0.219	-0.219	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.015	-0.016	33.857	-0.282	-0.282	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.948	-0.947	35.521	-7.724	-7.724	0.000	0.000	0.000	0.000
93	A	102	SER	0	0.081	0.028	37.670	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	103	ALA	0	-0.031	0.006	35.564	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.017	-0.008	30.633	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	105	LYS	1	0.871	0.945	32.600	8.190	8.190	0.000	0.000	0.000	0.000
97	A	106	LYS	1	0.864	0.954	33.963	8.754	8.754	0.000	0.000	0.000	0.000
98	A	107	TRP	0	-0.040	-0.041	29.939	-0.239	-0.239	0.000	0.000	0.000	0.000
99	A	108	ARG	1	0.899	0.953	26.132	10.703	10.703	0.000	0.000	0.000	0.000
100	A	109	THR	0	-0.032	-0.021	29.641	-0.227	-0.227	0.000	0.000	0.000	0.000
101	A	110	GLU	-1	-0.767	-0.867	30.251	-9.808	-9.808	0.000	0.000	0.000	0.000
102	A	111	ILE	0	-0.013	-0.007	24.665	-0.176	-0.176	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.073	-0.033	26.900	-0.304	-0.304	0.000	0.000	0.000	0.000
104	A	113	ASP	-1	-0.894	-0.958	29.013	-9.104	-9.104	0.000	0.000	0.000	0.000
105	A	114	TYR	0	-0.065	-0.015	22.895	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	115	CYS	0	-0.007	-0.013	22.489	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	116	PRO	0	0.030	0.025	24.963	-0.331	-0.331	0.000	0.000	0.000	0.000
108	A	117	SER	0	-0.034	-0.028	21.222	0.120	0.120	0.000	0.000	0.000	0.000
109	A	118	THR	0	-0.042	-0.013	20.374	-0.767	-0.767	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.873	0.938	14.358	18.474	18.474	0.000	0.000	0.000	0.000
111	A	120	VAL	0	-0.005	-0.004	20.487	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	121	LEU	0	0.005	0.014	17.505	0.006	0.006	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.034	-0.004	22.184	0.206	0.206	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.005	-0.020	21.729	-0.201	-0.201	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.035	0.024	25.813	0.385	0.385	0.000	0.000	0.000	0.000
116	A	125	CYS	0	-0.046	-0.033	28.343	-0.378	-0.378	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.849	0.904	29.852	9.283	9.283	0.000	0.000	0.000	0.000
118	A	127	THR	0	0.003	-0.016	29.780	0.302	0.302	0.000	0.000	0.000	0.000
119	A	128	ASP	-1	-0.815	-0.874	32.693	-9.138	-9.138	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.034	0.000	35.145	0.269	0.269	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.737	0.821	32.106	9.559	9.559	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.074	-0.044	37.915	0.176	0.176	0.000	0.000	0.000	0.000
123	A	132	ASP	-1	-0.778	-0.854	40.190	-7.295	-7.295	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.024	0.003	41.841	0.072	0.072	0.000	0.000	0.000	0.000
125	A	134	SER	0	-0.011	-0.003	44.605	0.204	0.204	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.009	-0.017	40.113	0.051	0.051	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.041	-0.020	42.603	0.079	0.079	0.000	0.000	0.000	0.000
128	A	137	MET	0	-0.070	-0.036	44.987	0.168	0.168	0.000	0.000	0.000	0.000
129	A	138	GLU	-1	-0.931	-0.959	45.416	-6.856	-6.856	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.021	-0.017	41.184	0.071	0.071	0.000	0.000	0.000	0.000
131	A	140	SER	0	0.005	0.021	45.870	0.120	0.120	0.000	0.000	0.000	0.000
132	A	141	HIS	0	-0.065	-0.037	48.645	0.159	0.159	0.000	0.000	0.000	0.000
133	A	142	GLN	0	-0.038	-0.013	44.886	0.030	0.030	0.000	0.000	0.000	0.000
134	A	143	LYS	1	0.872	0.938	48.530	6.173	6.173	0.000	0.000	0.000	0.000
135	A	144	GLN	0	0.004	0.006	43.186	-0.123	-0.123	0.000	0.000	0.000	0.000
136	A	145	ALA	0	-0.004	-0.009	42.542	0.099	0.099	0.000	0.000	0.000	0.000
137	A	146	PRO	0	0.028	0.012	38.567	-0.104	-0.104	0.000	0.000	0.000	0.000
138	A	147	ILE	0	-0.017	0.020	33.968	0.013	0.013	0.000	0.000	0.000	0.000
139	A	148	SER	0	0.021	0.008	35.361	-0.262	-0.262	0.000	0.000	0.000	0.000
140	A	149	TYR	0	0.080	0.026	26.242	0.002	0.002	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.913	-0.955	31.559	-8.652	-8.652	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.016	0.010	33.696	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.057	0.029	30.993	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	153	CYS	0	-0.021	-0.011	29.283	-0.323	-0.323	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.037	-0.020	30.322	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	155	ILE	0	-0.024	-0.015	31.627	0.107	0.107	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.050	0.014	27.018	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	157	LYS	1	0.944	0.976	28.875	8.930	8.930	0.000	0.000	0.000	0.000
149	A	158	GLN	0	-0.078	-0.042	30.553	0.126	0.126	0.000	0.000	0.000	0.000
150	A	159	LEU	0	0.008	0.008	29.550	0.196	0.196	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.016	0.001	28.099	-0.168	-0.168	0.000	0.000	0.000	0.000
152	A	161	ALA	0	-0.027	-0.008	24.652	-0.319	-0.319	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.852	-0.923	18.473	-15.350	-15.350	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.034	-0.016	20.323	0.011	0.011	0.000	0.000	0.000	0.000
155	A	164	TYR	0	-0.044	-0.046	23.300	0.269	0.269	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.017	-0.002	19.691	-0.215	-0.215	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.749	-0.818	24.287	-9.752	-9.752	0.000	0.000	0.000	0.000
158	A	167	GLY	0	0.030	0.007	25.798	-0.373	-0.373	0.000	0.000	0.000	0.000
159	A	168	SER	0	-0.069	-0.044	27.271	0.387	0.387	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.002	-0.009	27.465	-0.166	-0.166	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.004	0.026	28.465	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	171	THR	0	0.000	-0.011	31.435	0.065	0.065	0.000	0.000	0.000	0.000
163	A	172	SER	0	-0.006	-0.007	27.789	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.796	-0.881	24.978	-12.390	-12.390	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.851	0.916	20.761	14.351	14.351	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.003	-0.014	22.270	-0.500	-0.500	0.000	0.000	0.000	0.000
167	A	176	ILE	0	0.042	0.024	21.743	-0.468	-0.468	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.058	0.010	18.903	-1.269	-1.269	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.030	-0.014	17.681	-1.376	-1.376	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.006	0.019	18.427	-0.552	-0.552	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.056	0.017	16.265	-0.358	-0.358	0.000	0.000	0.000	0.000
172	A	181	ARG	1	0.932	0.992	13.681	17.253	17.253	0.000	0.000	0.000	0.000
173	A	182	THR	0	-0.011	-0.014	13.698	-1.047	-1.047	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.001	-0.015	15.523	-0.183	-0.183	0.000	0.000	0.000	0.000
175	A	184	SER	0	0.006	-0.023	10.724	-0.356	-0.356	0.000	0.000	0.000	0.000
176	A	185	MET	0	-0.045	-0.012	10.641	-1.381	-1.381	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.005	-0.002	11.722	-0.163	-0.163	0.000	0.000	0.000	0.000
178	A	187	CYS	0	-0.120	-0.064	11.866	1.122	1.122	0.000	0.000	0.000	0.000
179	A	188	LEU	-1	-0.955	-0.945	5.691	-26.413	-26.413	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)