FMO DATABASE

FMODB ID: 672KZ

Calculation Name: 6A8D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | sulfate ion | magnesium ion

Ligand 3-letter code: GDP | SO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6A8D

Chain ID: A

ChEMBL ID:

UniProt ID: A8ILA3

Base Structure: X-ray

Registration Date: 2025-10-04

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2008052.170217
FMO2-HF: Nuclear repulsion	1935684.380045
FMO2-HF: Total energy	-72367.790172
FMO2-MP2: Total energy	-72577.643722

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
21.512	23.121	0.003	-0.775	-0.837	-0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.926

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	1	MET	0	0.013	0.008	3.469	-6.021	-4.412	0.003	-0.775	-0.837	-0.001
4	A	2	GLY	0	0.036	0.028	6.029	3.788	3.788	0.000	0.000	0.000	0.000
5	A	3	GLN	0	-0.031	-0.024	9.556	0.872	0.872	0.000	0.000	0.000	0.000
6	A	4	ALA	0	0.044	0.022	12.671	0.597	0.597	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.055	0.020	15.307	0.304	0.304	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.054	0.031	18.373	0.518	0.518	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.968	0.974	13.906	20.693	20.693	0.000	0.000	0.000	0.000
10	A	8	LEU	0	-0.039	0.004	15.803	0.041	0.041	0.000	0.000	0.000	0.000
11	A	9	PHE	0	0.072	0.026	19.666	0.646	0.646	0.000	0.000	0.000	0.000
12	A	10	ASP	-1	-0.833	-0.879	21.928	-12.634	-12.634	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.923	0.964	17.505	16.776	16.776	0.000	0.000	0.000	0.000
14	A	12	TRP	0	-0.059	-0.040	19.393	0.438	0.438	0.000	0.000	0.000	0.000
15	A	13	PHE	0	0.061	0.016	24.749	0.489	0.489	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.003	0.007	26.368	0.412	0.412	0.000	0.000	0.000	0.000
17	A	15	ASN	0	-0.070	-0.063	27.663	0.085	0.085	0.000	0.000	0.000	0.000
18	A	16	ARG	1	0.914	0.971	28.520	10.873	10.873	0.000	0.000	0.000	0.000
19	A	17	GLU	-1	-0.883	-0.925	32.497	-9.089	-9.089	0.000	0.000	0.000	0.000
20	A	18	MET	0	-0.013	-0.003	30.765	-0.102	-0.102	0.000	0.000	0.000	0.000
21	A	19	ARG	1	0.865	0.941	33.650	8.696	8.696	0.000	0.000	0.000	0.000
22	A	20	VAL	0	0.000	0.004	29.544	0.043	0.043	0.000	0.000	0.000	0.000
23	A	21	VAL	0	0.017	0.016	32.966	0.004	0.004	0.000	0.000	0.000	0.000
24	A	22	MET	0	-0.041	-0.015	27.297	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	23	LEU	0	0.032	0.012	32.155	0.150	0.150	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.061	0.020	32.865	-0.303	-0.303	0.000	0.000	0.000	0.000
27	A	25	LEU	0	0.003	0.013	34.553	0.072	0.072	0.000	0.000	0.000	0.000
28	A	26	ASP	-1	-0.791	-0.880	33.991	-8.751	-8.751	0.000	0.000	0.000	0.000
29	A	27	ALA	0	0.018	0.002	31.894	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	28	ALA	0	-0.016	0.010	30.470	-0.357	-0.357	0.000	0.000	0.000	0.000
31	A	29	GLY	0	0.031	0.006	26.989	-0.392	-0.392	0.000	0.000	0.000	0.000
32	A	30	LYS	1	0.773	0.874	26.535	8.919	8.919	0.000	0.000	0.000	0.000
33	A	31	THR	0	0.038	-0.007	27.379	-0.347	-0.347	0.000	0.000	0.000	0.000
34	A	32	THR	0	-0.050	-0.028	22.732	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	33	ILE	0	0.019	0.007	22.841	-0.636	-0.636	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.027	-0.007	23.097	-0.491	-0.491	0.000	0.000	0.000	0.000
37	A	35	TYR	0	0.035	0.009	23.520	-0.347	-0.347	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.820	0.913	16.259	16.737	16.737	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.013	-0.013	18.681	-0.951	-0.951	0.000	0.000	0.000	0.000
40	A	38	HIS	0	-0.064	-0.027	18.045	-0.171	-0.171	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.012	0.002	21.140	-0.167	-0.167	0.000	0.000	0.000	0.000
42	A	40	GLY	0	0.013	-0.005	23.463	0.366	0.366	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.941	-0.956	26.485	-10.176	-10.176	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.030	-0.020	28.161	0.090	0.090	0.000	0.000	0.000	0.000
45	A	43	LEU	0	-0.014	0.005	30.740	0.220	0.220	0.000	0.000	0.000	0.000
46	A	44	THR	0	0.007	-0.006	34.524	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	45	THR	0	-0.047	-0.033	36.797	0.210	0.210	0.000	0.000	0.000	0.000
48	A	46	VAL	0	0.037	0.031	40.360	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	47	PRO	0	-0.032	-0.008	42.419	0.175	0.175	0.000	0.000	0.000	0.000
50	A	48	THR	0	-0.019	-0.027	45.596	0.218	0.218	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.004	0.004	45.834	-0.142	-0.142	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.030	0.025	44.629	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	51	PHE	0	-0.055	-0.013	41.081	-0.148	-0.148	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.026	-0.005	36.616	0.147	0.147	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.013	-0.006	37.348	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.841	-0.899	31.789	-9.956	-9.956	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.933	0.961	33.273	9.014	9.014	0.000	0.000	0.000	0.000
58	A	56	VAL	0	0.029	0.028	27.028	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.063	-0.047	30.157	0.402	0.402	0.000	0.000	0.000	0.000
60	A	58	TYR	0	-0.019	-0.020	23.961	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.832	0.903	25.701	12.121	12.121	0.000	0.000	0.000	0.000
62	A	60	ASN	0	0.016	0.009	30.209	0.149	0.149	0.000	0.000	0.000	0.000
63	A	61	VAL	0	-0.001	0.005	27.694	0.220	0.220	0.000	0.000	0.000	0.000
64	A	62	VAL	0	-0.038	-0.023	30.751	-0.134	-0.134	0.000	0.000	0.000	0.000
65	A	63	PHE	0	0.021	0.013	26.332	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	64	THR	0	0.007	0.000	31.177	0.078	0.078	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.000	-0.004	30.552	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	66	TRP	0	0.052	0.022	33.949	0.119	0.119	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.830	-0.893	35.139	-9.039	-9.039	0.000	0.000	0.000	0.000
70	A	68	VAL	0	-0.045	-0.019	37.194	0.245	0.245	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.027	0.008	39.294	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	70	GLY	0	-0.031	-0.023	42.073	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	71	GLN	0	-0.004	-0.015	40.946	0.150	0.150	0.000	0.000	0.000	0.000
74	A	72	GLU	-1	-0.858	-0.918	45.303	-6.152	-6.152	0.000	0.000	0.000	0.000
75	A	73	LYS	1	0.922	0.946	48.135	6.371	6.371	0.000	0.000	0.000	0.000
76	A	74	LEU	0	0.079	0.043	45.276	0.061	0.061	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.797	0.891	44.652	6.960	6.960	0.000	0.000	0.000	0.000
78	A	76	PRO	0	-0.033	-0.030	46.467	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	77	LEU	0	0.016	0.011	45.998	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	78	TRP	0	-0.006	0.003	42.265	-0.135	-0.135	0.000	0.000	0.000	0.000
81	A	79	ARG	1	0.836	0.885	42.976	6.600	6.600	0.000	0.000	0.000	0.000
82	A	80	HIS	0	-0.002	0.017	43.386	0.032	0.032	0.000	0.000	0.000	0.000
83	A	81	TYR	0	0.011	-0.011	39.390	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	82	PHE	0	0.013	0.000	39.122	-0.181	-0.181	0.000	0.000	0.000	0.000
85	A	83	ASN	0	-0.067	-0.021	41.185	0.057	0.057	0.000	0.000	0.000	0.000
86	A	84	ASN	0	-0.023	-0.020	40.773	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	85	THR	0	0.007	0.011	35.974	-0.218	-0.218	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.798	-0.891	34.183	-8.743	-8.743	0.000	0.000	0.000	0.000
89	A	87	GLY	0	-0.009	-0.012	32.590	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.008	-0.002	33.641	0.095	0.095	0.000	0.000	0.000	0.000
91	A	89	ILE	0	-0.018	-0.009	27.742	-0.242	-0.242	0.000	0.000	0.000	0.000
92	A	90	PHE	0	0.024	0.003	30.821	0.262	0.262	0.000	0.000	0.000	0.000
93	A	91	VAL	0	-0.025	-0.011	27.543	-0.274	-0.274	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.017	-0.003	29.809	0.369	0.369	0.000	0.000	0.000	0.000
95	A	93	ASP	-1	-0.816	-0.896	29.384	-10.529	-10.529	0.000	0.000	0.000	0.000
96	A	94	SER	0	0.026	0.005	28.041	0.323	0.323	0.000	0.000	0.000	0.000
97	A	95	GLN	0	-0.001	-0.011	29.581	0.067	0.067	0.000	0.000	0.000	0.000
98	A	96	ASP	-1	-0.829	-0.881	31.375	-8.291	-8.291	0.000	0.000	0.000	0.000
99	A	97	ARG	1	0.800	0.869	32.552	9.310	9.310	0.000	0.000	0.000	0.000
100	A	98	ASP	-1	-0.899	-0.923	36.582	-7.621	-7.621	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.751	0.839	35.687	8.589	8.589	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.034	0.021	34.194	0.029	0.029	0.000	0.000	0.000	0.000
103	A	101	GLY	0	0.036	0.024	37.507	0.052	0.052	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.810	0.894	40.664	7.276	7.276	0.000	0.000	0.000	0.000
105	A	103	ALA	0	0.017	-0.006	35.969	0.026	0.026	0.000	0.000	0.000	0.000
106	A	104	ALA	0	0.048	0.018	38.114	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	105	GLN	0	-0.022	-0.004	39.729	0.083	0.083	0.000	0.000	0.000	0.000
108	A	106	GLU	-1	-0.821	-0.921	39.528	-7.204	-7.204	0.000	0.000	0.000	0.000
109	A	107	PHE	0	0.007	0.008	35.021	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	108	GLN	0	0.040	0.020	38.824	0.090	0.090	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.024	0.011	41.810	0.131	0.131	0.000	0.000	0.000	0.000
112	A	110	ILE	0	-0.027	0.002	37.705	0.117	0.117	0.000	0.000	0.000	0.000
113	A	111	LEU	0	0.019	0.008	37.565	0.077	0.077	0.000	0.000	0.000	0.000
114	A	112	GLN	0	-0.011	-0.001	41.265	0.139	0.139	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.740	-0.827	43.482	-6.768	-6.768	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.001	-0.013	44.399	-0.114	-0.114	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.028	-0.014	43.459	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	116	MET	0	0.024	0.022	38.923	-0.239	-0.239	0.000	0.000	0.000	0.000
119	A	117	LEU	0	-0.079	-0.007	40.623	-0.153	-0.153	0.000	0.000	0.000	0.000
120	A	118	HIS	0	0.017	-0.018	40.884	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	119	SER	0	-0.006	0.020	36.333	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	120	ALA	0	-0.018	0.002	32.467	0.043	0.043	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.032	-0.025	33.247	-0.063	-0.063	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.010	0.009	25.266	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.005	0.007	29.760	0.095	0.095	0.000	0.000	0.000	0.000
126	A	124	PHE	0	0.008	-0.010	22.654	-0.372	-0.372	0.000	0.000	0.000	0.000
127	A	125	ALA	0	0.024	0.015	26.727	0.365	0.365	0.000	0.000	0.000	0.000
128	A	126	ASN	0	0.014	0.007	23.883	-1.087	-1.087	0.000	0.000	0.000	0.000
129	A	127	LYS	1	0.811	0.891	24.055	11.042	11.042	0.000	0.000	0.000	0.000
130	A	128	GLN	0	0.004	-0.016	22.482	0.516	0.516	0.000	0.000	0.000	0.000
131	A	129	ASP	-1	-0.879	-0.945	20.649	-13.751	-13.751	0.000	0.000	0.000	0.000
132	A	130	MET	0	-0.022	0.003	22.497	0.102	0.102	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.973	0.971	26.115	10.276	10.276	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.014	0.008	27.978	0.297	0.297	0.000	0.000	0.000	0.000
135	A	133	CYS	0	-0.025	-0.005	27.259	0.228	0.228	0.000	0.000	0.000	0.000
136	A	134	LEU	0	-0.043	-0.015	29.826	0.099	0.099	0.000	0.000	0.000	0.000
137	A	135	THR	0	0.009	0.017	28.352	-0.545	-0.545	0.000	0.000	0.000	0.000
138	A	136	PRO	0	0.065	0.004	25.736	0.321	0.321	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.030	0.014	28.868	0.241	0.241	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.792	-0.880	32.045	-9.019	-9.019	0.000	0.000	0.000	0.000
141	A	139	VAL	0	0.031	0.012	30.327	0.269	0.269	0.000	0.000	0.000	0.000
142	A	140	CYS	0	-0.062	-0.019	32.164	0.267	0.267	0.000	0.000	0.000	0.000
143	A	141	THR	0	-0.018	-0.016	33.943	0.277	0.277	0.000	0.000	0.000	0.000
144	A	142	ALA	0	-0.022	-0.012	36.533	0.216	0.216	0.000	0.000	0.000	0.000
145	A	143	LEU	0	-0.044	-0.023	33.893	0.185	0.185	0.000	0.000	0.000	0.000
146	A	144	GLY	0	0.018	0.016	37.662	0.102	0.102	0.000	0.000	0.000	0.000
147	A	145	LEU	0	-0.001	-0.014	33.087	0.038	0.038	0.000	0.000	0.000	0.000
148	A	146	SER	0	-0.013	-0.013	37.244	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.847	-0.897	38.958	-7.378	-7.378	0.000	0.000	0.000	0.000
150	A	148	MET	0	-0.052	-0.023	37.313	0.260	0.260	0.000	0.000	0.000	0.000
151	A	149	ARG	1	0.777	0.875	40.653	7.287	7.287	0.000	0.000	0.000	0.000
152	A	150	THR	0	0.036	0.025	41.388	0.024	0.024	0.000	0.000	0.000	0.000
153	A	151	ARG	1	0.807	0.899	37.694	7.627	7.627	0.000	0.000	0.000	0.000
154	A	152	LYS	1	0.973	0.988	33.288	8.561	8.561	0.000	0.000	0.000	0.000
155	A	153	TRP	0	0.040	0.006	32.467	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	154	HIS	0	0.009	0.008	24.203	0.270	0.270	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.001	-0.008	28.623	0.161	0.161	0.000	0.000	0.000	0.000
158	A	156	GLN	0	-0.026	-0.002	21.010	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	157	SER	0	0.016	0.012	21.829	0.222	0.222	0.000	0.000	0.000	0.000
160	A	158	SER	0	0.049	0.001	20.773	-0.434	-0.434	0.000	0.000	0.000	0.000
161	A	159	VAL	0	-0.002	0.012	18.669	0.566	0.566	0.000	0.000	0.000	0.000
162	A	160	ALA	0	0.030	0.017	19.147	-0.784	-0.784	0.000	0.000	0.000	0.000
163	A	161	THR	0	0.025	0.006	20.271	-0.451	-0.451	0.000	0.000	0.000	0.000
164	A	162	ARG	1	0.828	0.901	15.267	16.390	16.390	0.000	0.000	0.000	0.000
165	A	163	GLY	0	-0.012	-0.005	15.069	-1.150	-1.150	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.851	-0.906	14.726	-18.609	-18.609	0.000	0.000	0.000	0.000
167	A	165	GLY	0	0.066	0.026	16.681	1.027	1.027	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.035	-0.025	18.377	0.665	0.665	0.000	0.000	0.000	0.000
169	A	167	TYR	0	-0.026	-0.004	15.757	-0.106	-0.106	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.869	-0.943	16.455	-17.130	-17.130	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.031	0.009	20.141	0.653	0.653	0.000	0.000	0.000	0.000
172	A	170	LEU	0	-0.005	-0.013	21.426	0.660	0.660	0.000	0.000	0.000	0.000
173	A	171	ASP	-1	-0.852	-0.913	20.314	-14.534	-14.534	0.000	0.000	0.000	0.000
174	A	172	TRP	0	0.032	0.028	22.461	0.466	0.466	0.000	0.000	0.000	0.000
175	A	173	LEU	0	0.009	0.010	25.388	0.483	0.483	0.000	0.000	0.000	0.000
176	A	174	ALA	0	-0.025	-0.016	24.791	0.440	0.440	0.000	0.000	0.000	0.000
177	A	175	THR	0	-0.068	-0.035	25.174	0.286	0.286	0.000	0.000	0.000	0.000
178	A	176	THR	0	-0.051	-0.042	27.819	0.491	0.491	0.000	0.000	0.000	0.000
179	A	177	LEU	0	-0.023	-0.021	30.276	0.351	0.351	0.000	0.000	0.000	0.000
180	A	178	LYS	1	0.789	0.913	27.217	11.519	11.519	0.000	0.000	0.000	0.000
181	A	179	ASN	-1	-0.934	-0.944	32.336	-9.177	-9.177	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)