FMO DATABASE

FMODB ID: KKQM3

Calculation Name: 1F6B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

Ligand 3-letter code: GDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F6B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QVY3

Base Structure: X-ray

Registration Date: 2025-09-02

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2090739.164182
FMO2-HF: Nuclear repulsion	2017026.708944
FMO2-HF: Total energy	-73712.455238
FMO2-MP2: Total energy	-73926.027967

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:13:SER)

Summations of interaction energy for fragment #1(A:13:SER)

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.
-124.803	-112.326	12.646	-13.478	-11.642	-0.141

Interaction energy analysis for fragmet #1(A:13:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.874

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	15	VAL	0	0.042	0.037	2.804	10.459	12.677	0.241	-0.972	-1.486	-0.001
4	A	16	LEU	0	0.063	0.020	2.610	6.019	7.524	0.211	-0.616	-1.101	0.002
5	A	17	GLN	0	-0.034	-0.016	4.424	1.295	1.376	-0.001	-0.019	-0.060	0.000
10	A	22	TYR	0	-0.031	-0.028	4.009	0.745	0.912	-0.001	-0.014	-0.151	0.000
35	A	47	ASP	-1	-0.809	-0.927	1.867	-141.291	-133.139	10.503	-11.263	-7.392	-0.147
36	A	48	ASP	-1	-0.822	-0.862	5.253	-23.697	-23.740	-0.001	-0.002	0.047	0.000
54	A	66	ILE	0	-0.033	-0.015	2.496	-3.697	-3.300	1.694	-0.592	-1.499	0.005
6	A	18	PHE	0	0.005	0.007	6.564	5.071	5.071	0.000	0.000	0.000	0.000
7	A	19	LEU	0	-0.001	0.001	7.554	3.637	3.637	0.000	0.000	0.000	0.000
8	A	20	GLY	0	0.019	0.012	8.924	2.289	2.289	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.042	0.019	7.634	1.267	1.267	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.855	0.916	6.583	29.810	29.810	0.000	0.000	0.000	0.000
12	A	24	LYS	1	0.865	0.957	8.677	19.634	19.634	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.109	-0.081	9.414	-1.581	-1.581	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.077	0.032	12.004	0.886	0.886	0.000	0.000	0.000	0.000
15	A	27	LYS	1	0.898	0.945	12.552	13.946	13.946	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.012	0.009	12.034	0.828	0.828	0.000	0.000	0.000	0.000
17	A	29	VAL	0	0.000	0.004	15.182	-0.277	-0.277	0.000	0.000	0.000	0.000
18	A	30	PHE	0	-0.021	-0.020	11.946	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	31	LEU	0	0.031	0.005	18.049	0.377	0.377	0.000	0.000	0.000	0.000
20	A	32	GLY	0	0.096	0.050	21.748	-0.316	-0.316	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.004	0.013	24.484	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	34	ASP	-1	-0.802	-0.895	24.825	-12.093	-12.093	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.027	-0.021	24.907	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.007	0.024	23.341	-0.294	-0.294	0.000	0.000	0.000	0.000
25	A	37	GLY	0	0.009	-0.002	20.216	-0.400	-0.400	0.000	0.000	0.000	0.000
26	A	38	LYS	1	0.791	0.883	17.848	12.332	12.332	0.000	0.000	0.000	0.000
27	A	39	THR	0	0.042	0.012	16.103	-0.999	-0.999	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.010	-0.005	15.081	-1.384	-1.384	0.000	0.000	0.000	0.000
29	A	41	LEU	0	0.027	0.011	12.764	-1.223	-1.223	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.015	-0.001	11.520	-2.112	-2.112	0.000	0.000	0.000	0.000
31	A	43	HIS	0	-0.026	-0.015	10.448	-3.726	-3.726	0.000	0.000	0.000	0.000
32	A	44	MET	0	-0.055	0.001	10.213	-2.707	-2.707	0.000	0.000	0.000	0.000
33	A	45	LEU	0	-0.036	-0.003	6.977	-3.094	-3.094	0.000	0.000	0.000	0.000
34	A	46	LYS	1	0.803	0.898	5.715	17.666	17.666	0.000	0.000	0.000	0.000
37	A	49	ARG	1	0.818	0.905	8.967	19.686	19.686	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.018	0.007	12.692	2.225	2.225	0.000	0.000	0.000	0.000
39	A	51	GLY	0	0.016	0.008	15.033	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	52	GLN	0	0.022	0.002	18.241	0.756	0.756	0.000	0.000	0.000	0.000
41	A	53	HIS	0	0.078	0.034	19.033	-1.308	-1.308	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.036	0.012	20.664	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	55	PRO	0	-0.032	0.002	18.773	0.238	0.238	0.000	0.000	0.000	0.000
44	A	56	THR	0	-0.019	-0.020	16.069	-1.069	-1.069	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.024	0.015	19.344	0.746	0.746	0.000	0.000	0.000	0.000
46	A	58	HIS	0	0.011	0.015	18.353	-1.148	-1.148	0.000	0.000	0.000	0.000
47	A	59	PRO	0	0.005	0.012	19.057	0.761	0.761	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.039	0.018	21.120	-0.492	-0.492	0.000	0.000	0.000	0.000
49	A	61	SER	0	-0.077	-0.051	20.440	0.110	0.110	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.852	-0.931	15.573	-19.332	-19.332	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.922	-0.962	13.571	-18.171	-18.171	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.049	-0.015	7.078	-0.749	-0.749	0.000	0.000	0.000	0.000
53	A	65	THR	0	0.036	0.018	9.329	0.554	0.554	0.000	0.000	0.000	0.000
55	A	67	ALA	0	-0.027	-0.024	5.541	0.951	0.951	0.000	0.000	0.000	0.000
56	A	68	GLY	0	0.040	0.025	7.004	1.666	1.666	0.000	0.000	0.000	0.000
57	A	69	MET	0	-0.031	0.023	7.215	1.947	1.947	0.000	0.000	0.000	0.000
58	A	70	THR	0	-0.021	-0.022	8.742	-1.248	-1.248	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.020	0.009	7.113	0.501	0.501	0.000	0.000	0.000	0.000
60	A	72	THR	0	0.056	0.021	12.502	-0.399	-0.399	0.000	0.000	0.000	0.000
61	A	73	THR	0	-0.014	0.003	15.866	0.630	0.630	0.000	0.000	0.000	0.000
62	A	74	PHE	0	0.023	0.004	18.284	0.425	0.425	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.813	-0.901	22.119	-12.684	-12.684	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.044	-0.009	24.817	0.352	0.352	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.043	0.010	27.414	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	78	GLY	0	-0.025	-0.017	30.837	0.097	0.097	0.000	0.000	0.000	0.000
67	A	79	HIS	0	-0.079	-0.051	30.092	0.405	0.405	0.000	0.000	0.000	0.000
68	A	80	ILE	0	-0.025	0.009	28.071	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	81	GLN	0	-0.038	-0.017	30.188	0.102	0.102	0.000	0.000	0.000	0.000
70	A	82	ALA	0	0.012	-0.009	32.115	0.314	0.314	0.000	0.000	0.000	0.000
71	A	83	ARG	1	0.945	0.972	31.711	8.798	8.798	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.958	0.989	29.936	9.010	9.010	0.000	0.000	0.000	0.000
73	A	85	VAL	0	0.004	-0.007	27.680	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	86	TRP	0	0.089	0.039	24.307	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.879	0.935	25.017	9.509	9.509	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.013	-0.008	27.099	0.184	0.184	0.000	0.000	0.000	0.000
77	A	89	TYR	0	-0.010	-0.005	16.436	0.169	0.169	0.000	0.000	0.000	0.000
78	A	90	LEU	0	0.007	0.005	22.555	-0.351	-0.351	0.000	0.000	0.000	0.000
79	A	91	PRO	0	0.013	0.000	23.851	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	92	ALA	0	-0.048	-0.012	20.735	0.009	0.009	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.051	-0.012	18.756	-0.766	-0.766	0.000	0.000	0.000	0.000
82	A	94	ASN	0	0.024	0.007	16.330	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	95	GLY	0	0.060	0.016	17.575	0.166	0.166	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.039	-0.010	18.109	-0.381	-0.381	0.000	0.000	0.000	0.000
85	A	97	VAL	0	0.022	0.007	15.309	0.059	0.059	0.000	0.000	0.000	0.000
86	A	98	PHE	0	0.005	0.007	18.748	-0.175	-0.175	0.000	0.000	0.000	0.000
87	A	99	LEU	0	-0.054	-0.026	17.827	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	100	VAL	0	0.004	0.001	22.009	0.477	0.477	0.000	0.000	0.000	0.000
89	A	101	ASP	-1	-0.799	-0.891	24.547	-12.065	-12.065	0.000	0.000	0.000	0.000
90	A	102	CYS	0	-0.012	0.006	26.230	0.289	0.289	0.000	0.000	0.000	0.000
91	A	103	ALA	0	0.000	0.005	28.194	0.324	0.324	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.877	-0.946	29.436	-9.556	-9.556	0.000	0.000	0.000	0.000
93	A	105	HIS	0	-0.033	-0.054	31.280	0.303	0.303	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.957	-0.961	34.177	-8.183	-8.183	0.000	0.000	0.000	0.000
95	A	107	ARG	1	0.829	0.902	29.367	10.188	10.188	0.000	0.000	0.000	0.000
96	A	108	LEU	0	-0.016	-0.008	30.365	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.015	0.008	32.628	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.695	-0.835	32.498	-9.721	-9.721	0.000	0.000	0.000	0.000
99	A	111	SER	0	-0.029	-0.030	27.866	-0.263	-0.263	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.857	0.947	29.751	8.459	8.459	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.896	-0.949	32.065	-8.473	-8.473	0.000	0.000	0.000	0.000
102	A	114	GLU	-1	-0.907	-0.966	29.089	-9.959	-9.959	0.000	0.000	0.000	0.000
103	A	115	LEU	0	-0.028	-0.007	26.562	-0.210	-0.210	0.000	0.000	0.000	0.000
104	A	116	ASP	-1	-0.824	-0.934	29.316	-9.199	-9.199	0.000	0.000	0.000	0.000
105	A	117	SER	0	-0.056	-0.008	31.358	0.161	0.161	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.022	-0.024	25.697	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	119	MET	0	-0.052	-0.041	28.503	-0.177	-0.177	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.052	-0.033	30.040	0.177	0.177	0.000	0.000	0.000	0.000
109	A	121	ASP	-1	-0.839	-0.887	29.450	-9.676	-9.676	0.000	0.000	0.000	0.000
110	A	122	GLU	-1	-0.885	-0.957	30.202	-8.611	-8.611	0.000	0.000	0.000	0.000
111	A	123	THR	0	-0.107	-0.064	27.531	-0.075	-0.075	0.000	0.000	0.000	0.000
112	A	124	ILE	0	-0.036	-0.026	24.827	-0.385	-0.385	0.000	0.000	0.000	0.000
113	A	125	ALA	0	0.015	0.024	26.521	-0.286	-0.286	0.000	0.000	0.000	0.000
114	A	126	ASN	0	-0.005	-0.013	26.599	0.156	0.156	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.047	-0.003	21.073	-0.307	-0.307	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.016	0.026	19.412	0.286	0.286	0.000	0.000	0.000	0.000
117	A	129	ILE	0	0.000	-0.013	20.942	-0.469	-0.469	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.034	-0.003	16.519	0.129	0.129	0.000	0.000	0.000	0.000
119	A	131	ILE	0	0.018	0.005	20.471	-0.195	-0.195	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.017	-0.019	16.641	-0.387	-0.387	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.085	0.021	21.298	0.326	0.326	0.000	0.000	0.000	0.000
122	A	134	ASN	0	0.016	-0.022	19.723	-0.599	-0.599	0.000	0.000	0.000	0.000
123	A	135	LYS	1	0.809	0.890	21.994	13.045	13.045	0.000	0.000	0.000	0.000
124	A	136	ILE	0	0.053	0.017	22.743	0.466	0.466	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.944	-0.950	23.230	-13.114	-13.114	0.000	0.000	0.000	0.000
126	A	138	ARG	1	0.861	0.944	25.403	11.541	11.541	0.000	0.000	0.000	0.000
127	A	139	PRO	0	-0.020	-0.005	28.489	0.025	0.025	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.821	-0.923	31.285	-9.968	-9.968	0.000	0.000	0.000	0.000
129	A	141	ALA	0	-0.046	-0.012	28.238	0.082	0.082	0.000	0.000	0.000	0.000
130	A	142	ILE	0	-0.041	-0.014	30.108	0.225	0.225	0.000	0.000	0.000	0.000
131	A	143	SER	0	0.043	0.014	29.570	-0.368	-0.368	0.000	0.000	0.000	0.000
132	A	144	GLU	-1	-0.782	-0.905	26.416	-11.740	-11.740	0.000	0.000	0.000	0.000
133	A	145	GLU	-1	-0.927	-0.948	29.350	-8.839	-8.839	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.975	0.976	33.033	8.854	8.854	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.004	-0.004	26.734	0.097	0.097	0.000	0.000	0.000	0.000
136	A	148	ARG	1	0.796	0.865	26.958	10.983	10.983	0.000	0.000	0.000	0.000
137	A	149	GLU	-1	-0.940	-0.960	32.093	-8.148	-8.148	0.000	0.000	0.000	0.000
138	A	150	MET	0	-0.024	-0.002	34.148	0.123	0.123	0.000	0.000	0.000	0.000
139	A	151	PHE	0	0.014	-0.018	28.439	0.080	0.080	0.000	0.000	0.000	0.000
140	A	152	GLY	0	-0.019	0.010	33.368	0.039	0.039	0.000	0.000	0.000	0.000
141	A	153	LEU	0	-0.002	-0.022	28.721	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	154	TYR	0	0.004	-0.001	32.125	-0.243	-0.243	0.000	0.000	0.000	0.000
143	A	155	GLY	0	-0.025	-0.011	33.912	0.220	0.220	0.000	0.000	0.000	0.000
144	A	156	GLN	0	-0.009	0.005	31.589	0.148	0.148	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.048	-0.007	27.583	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	158	THR	0	0.026	0.001	25.337	0.164	0.164	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.009	0.019	26.845	0.082	0.082	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.836	0.917	22.884	12.198	12.198	0.000	0.000	0.000	0.000
149	A	161	GLY	0	-0.007	0.011	22.092	-0.513	-0.513	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.021	-0.018	20.142	-0.371	-0.371	0.000	0.000	0.000	0.000
151	A	163	VAL	0	0.025	0.025	22.451	0.449	0.449	0.000	0.000	0.000	0.000
152	A	164	SER	0	-0.007	-0.024	24.124	-0.265	-0.265	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.032	-0.004	23.165	0.306	0.306	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.909	0.959	26.043	10.863	10.863	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.862	-0.897	28.086	-10.095	-10.095	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.037	-0.007	25.503	0.282	0.282	0.000	0.000	0.000	0.000
157	A	169	ASN	0	-0.032	-0.017	29.478	-0.176	-0.176	0.000	0.000	0.000	0.000
158	A	170	ALA	0	0.012	-0.006	29.758	0.231	0.231	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.886	0.957	25.552	10.727	10.727	0.000	0.000	0.000	0.000
160	A	172	PRO	0	-0.011	0.006	22.582	0.088	0.088	0.000	0.000	0.000	0.000
161	A	173	LEU	0	0.029	0.010	24.111	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	174	GLU	-1	-0.760	-0.886	22.698	-11.290	-11.290	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.022	0.006	23.633	-0.297	-0.297	0.000	0.000	0.000	0.000
164	A	176	PHE	0	-0.014	-0.010	20.367	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	177	MET	0	-0.002	0.030	22.159	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	178	CYS	0	-0.052	-0.024	18.286	-0.656	-0.656	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.024	-0.026	19.415	0.430	0.430	0.000	0.000	0.000	0.000
168	A	180	VAL	0	0.007	-0.004	14.663	-0.771	-0.771	0.000	0.000	0.000	0.000
169	A	181	LEU	0	0.011	0.013	15.715	-1.109	-1.109	0.000	0.000	0.000	0.000
170	A	182	LYS	1	0.939	0.967	17.259	12.984	12.984	0.000	0.000	0.000	0.000
171	A	183	ARG	1	0.767	0.855	11.953	22.956	22.956	0.000	0.000	0.000	0.000
172	A	184	GLN	0	-0.003	-0.010	14.841	0.028	0.028	0.000	0.000	0.000	0.000
173	A	185	GLY	0	0.054	0.022	17.286	0.325	0.325	0.000	0.000	0.000	0.000
174	A	186	TYR	0	0.056	0.019	10.911	0.759	0.759	0.000	0.000	0.000	0.000
175	A	187	GLY	0	-0.027	-0.015	12.828	-0.210	-0.210	0.000	0.000	0.000	0.000
176	A	188	GLU	-1	-0.960	-0.975	13.580	-15.648	-15.648	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.079	0.027	16.600	0.142	0.142	0.000	0.000	0.000	0.000
178	A	190	PHE	0	-0.003	-0.019	11.929	0.062	0.062	0.000	0.000	0.000	0.000
179	A	191	ARG	1	0.842	0.929	11.860	22.858	22.858	0.000	0.000	0.000	0.000
180	A	192	TRP	0	-0.023	0.002	14.162	0.057	0.057	0.000	0.000	0.000	0.000
181	A	193	MET	0	0.022	0.014	15.397	0.215	0.215	0.000	0.000	0.000	0.000
182	A	194	ALA	0	-0.012	-0.006	12.417	0.404	0.404	0.000	0.000	0.000	0.000
183	A	195	GLN	0	-0.079	-0.036	14.225	0.299	0.299	0.000	0.000	0.000	0.000
184	A	196	TYR	0	-0.053	-0.048	17.370	0.622	0.622	0.000	0.000	0.000	0.000
185	A	197	ILE	0	-0.079	-0.029	13.265	0.237	0.237	0.000	0.000	0.000	0.000
186	A	198	ASP	-2	-1.685	-1.809	13.825	-34.398	-34.398	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:SER)