FMO DATABASE

FMODB ID: 5YG3Z

Calculation Name: 4L7V-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine | acetate ion | calcium ion

Ligand 3-letter code: SAH | ACT | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L7V

Chain ID: A

ChEMBL ID:

UniProt ID: A5F9C1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2006886.462251
FMO2-HF: Nuclear repulsion	1936421.703979
FMO2-HF: Total energy	-70464.758272
FMO2-MP2: Total energy	-70675.428612

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-83.218	-80.694	19.426	-12.514	-9.434	-0.143

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.786 / q_NPA : 0.865

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	5	LYS	1	0.960	0.981	3.384	34.417	36.346	0.006	-0.677	-1.258	0.002
4	A	6	ALA	0	0.062	0.046	3.400	6.084	6.658	0.012	-0.161	-0.425	-0.001
5	A	7	ASP	-1	-0.740	-0.869	1.783	-145.156	-145.839	19.401	-11.421	-7.296	-0.142
6	A	8	ARG	1	0.970	0.984	4.681	34.437	34.586	-0.001	-0.023	-0.124	0.000
26	A	28	HIS	0	-0.073	-0.043	3.057	5.570	6.125	0.008	-0.232	-0.331	-0.002
7	A	9	LEU	0	-0.027	-0.002	7.547	4.553	4.553	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.029	0.008	7.349	3.127	3.127	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.016	-0.007	8.762	0.481	0.481	0.000	0.000	0.000	0.000
10	A	12	PHE	0	-0.023	-0.005	10.704	2.756	2.756	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.006	0.000	11.849	1.986	1.986	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.034	-0.023	12.706	1.195	1.195	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.899	-0.941	14.688	-19.216	-19.216	0.000	0.000	0.000	0.000
14	A	16	GLN	0	-0.120	-0.055	16.732	2.027	2.027	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.008	0.009	18.468	0.843	0.843	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.054	-0.014	16.039	0.364	0.364	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.020	-0.015	15.839	-1.177	-1.177	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.017	0.024	16.859	-0.421	-0.421	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.028	-0.002	14.219	-0.952	-0.952	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.026	-0.006	13.653	-1.512	-1.512	0.000	0.000	0.000	0.000
21	A	23	VAL	0	0.017	0.010	14.859	-0.815	-0.815	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.010	0.002	10.998	-1.349	-1.349	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.013	0.001	9.910	-2.905	-2.905	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.001	0.002	10.493	-1.637	-1.637	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.019	-0.014	10.319	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.030	-0.007	6.769	-3.800	-3.800	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.051	-0.017	9.013	2.544	2.544	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.003	0.005	7.625	-0.877	-0.877	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.937	0.960	8.795	26.119	26.119	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.863	-0.938	8.867	-24.737	-24.737	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.021	0.006	11.878	1.030	1.030	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.075	-0.058	12.856	1.300	1.300	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.028	-0.026	15.486	0.607	0.607	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.064	-0.011	17.874	0.354	0.354	0.000	0.000	0.000	0.000
36	A	38	PRO	-1	-0.901	-0.929	18.917	-12.615	-12.615	0.000	0.000	0.000	0.000
37	A	59	SER	0	0.052	0.024	18.506	0.277	0.277	0.000	0.000	0.000	0.000
38	A	60	GLN	0	0.044	0.004	17.655	-1.783	-1.783	0.000	0.000	0.000	0.000
39	A	61	PRO	0	-0.007	0.001	13.807	0.299	0.299	0.000	0.000	0.000	0.000
40	A	62	TYR	0	-0.023	-0.038	16.224	-0.656	-0.656	0.000	0.000	0.000	0.000
41	A	63	ILE	0	0.010	0.018	18.121	0.305	0.305	0.000	0.000	0.000	0.000
42	A	64	VAL	0	0.033	0.016	16.702	0.331	0.331	0.000	0.000	0.000	0.000
43	A	65	ALA	0	0.008	0.018	15.808	0.257	0.257	0.000	0.000	0.000	0.000
44	A	66	LYS	1	0.952	0.992	17.602	13.683	13.683	0.000	0.000	0.000	0.000
45	A	67	MET	0	-0.011	-0.003	21.048	0.471	0.471	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.010	-0.030	18.251	0.408	0.408	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.910	-0.969	19.803	-15.438	-15.438	0.000	0.000	0.000	0.000
48	A	70	LEU	0	-0.031	-0.009	21.455	0.552	0.552	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.002	-0.003	23.623	0.562	0.562	0.000	0.000	0.000	0.000
50	A	72	ALA	0	-0.042	-0.012	24.597	0.346	0.346	0.000	0.000	0.000	0.000
51	A	73	LEU	0	0.003	0.009	21.123	0.425	0.425	0.000	0.000	0.000	0.000
52	A	74	THR	0	0.017	0.007	23.398	-0.365	-0.365	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.075	0.031	23.162	0.083	0.083	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.863	-0.933	24.656	-11.638	-11.638	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.054	-0.013	26.365	0.461	0.461	0.000	0.000	0.000	0.000
56	A	78	LYS	1	0.849	0.912	27.369	9.179	9.179	0.000	0.000	0.000	0.000
57	A	79	VAL	0	0.013	0.002	24.939	0.272	0.272	0.000	0.000	0.000	0.000
58	A	80	LEU	0	-0.044	-0.013	28.275	0.154	0.154	0.000	0.000	0.000	0.000
59	A	81	GLU	-1	-0.749	-0.837	23.143	-13.387	-13.387	0.000	0.000	0.000	0.000
60	A	82	ILE	0	-0.049	-0.015	27.702	0.337	0.337	0.000	0.000	0.000	0.000
61	A	83	GLY	0	0.053	0.035	27.890	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	84	THR	0	-0.029	-0.032	23.677	-0.284	-0.284	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.045	0.020	23.114	-0.633	-0.633	0.000	0.000	0.000	0.000
64	A	86	SER	0	-0.008	-0.011	18.793	0.130	0.130	0.000	0.000	0.000	0.000
65	A	87	GLY	0	0.054	0.013	19.978	-0.318	-0.318	0.000	0.000	0.000	0.000
66	A	88	TYR	0	-0.025	-0.007	11.845	0.011	0.011	0.000	0.000	0.000	0.000
67	A	89	GLN	0	0.021	-0.002	17.032	-0.638	-0.638	0.000	0.000	0.000	0.000
68	A	90	THR	0	0.025	-0.020	19.363	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.004	0.001	15.883	0.063	0.063	0.000	0.000	0.000	0.000
70	A	92	VAL	0	-0.012	-0.011	14.605	-0.543	-0.543	0.000	0.000	0.000	0.000
71	A	93	LEU	0	-0.026	-0.007	16.883	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	94	ALA	0	0.007	0.001	19.585	0.144	0.144	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.900	0.959	13.245	21.151	21.151	0.000	0.000	0.000	0.000
74	A	96	LEU	0	-0.038	-0.015	16.603	-0.419	-0.419	0.000	0.000	0.000	0.000
75	A	97	VAL	0	-0.024	0.005	19.670	0.547	0.547	0.000	0.000	0.000	0.000
76	A	98	ASN	0	0.004	-0.011	23.163	-0.456	-0.456	0.000	0.000	0.000	0.000
77	A	99	HIS	0	-0.053	-0.047	25.345	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	100	VAL	0	0.002	0.025	22.915	0.203	0.203	0.000	0.000	0.000	0.000
79	A	101	PHE	0	-0.046	-0.025	26.207	0.288	0.288	0.000	0.000	0.000	0.000
80	A	102	THR	0	-0.004	-0.024	25.227	0.076	0.076	0.000	0.000	0.000	0.000
81	A	103	VAL	0	-0.015	-0.010	28.025	0.294	0.294	0.000	0.000	0.000	0.000
82	A	104	GLU	-1	-0.794	-0.881	27.892	-10.756	-10.756	0.000	0.000	0.000	0.000
83	A	105	ARG	1	0.923	0.946	30.226	8.833	8.833	0.000	0.000	0.000	0.000
84	A	106	ILE	0	-0.009	0.007	29.771	0.267	0.267	0.000	0.000	0.000	0.000
85	A	107	LYS	1	0.896	0.934	30.185	8.801	8.801	0.000	0.000	0.000	0.000
86	A	108	THR	0	0.007	-0.005	28.672	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	109	LEU	0	0.083	0.046	24.646	-0.333	-0.333	0.000	0.000	0.000	0.000
88	A	110	GLN	0	0.052	0.035	25.518	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	111	TRP	0	-0.057	-0.043	26.996	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.789	-0.890	22.916	-12.090	-12.090	0.000	0.000	0.000	0.000
91	A	113	ALA	0	0.026	0.017	21.508	-0.592	-0.592	0.000	0.000	0.000	0.000
92	A	114	LYS	1	0.892	0.948	21.944	10.267	10.267	0.000	0.000	0.000	0.000
93	A	115	ARG	1	0.827	0.917	21.016	12.726	12.726	0.000	0.000	0.000	0.000
94	A	116	ARG	1	0.862	0.923	17.422	14.100	14.100	0.000	0.000	0.000	0.000
95	A	117	LEU	0	0.037	0.011	17.878	-0.752	-0.752	0.000	0.000	0.000	0.000
96	A	118	LYS	1	0.888	0.949	19.154	11.688	11.688	0.000	0.000	0.000	0.000
97	A	119	GLN	0	-0.006	-0.010	17.358	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	120	LEU	0	-0.031	0.002	12.633	-0.969	-0.969	0.000	0.000	0.000	0.000
99	A	121	ASP	-1	-0.864	-0.910	15.874	-16.677	-16.677	0.000	0.000	0.000	0.000
100	A	122	ILE	0	-0.052	-0.018	15.543	0.058	0.058	0.000	0.000	0.000	0.000
101	A	123	TYR	0	-0.062	-0.069	19.613	0.905	0.905	0.000	0.000	0.000	0.000
102	A	124	ASN	0	-0.064	-0.016	21.460	0.362	0.362	0.000	0.000	0.000	0.000
103	A	125	VAL	0	0.037	0.013	22.092	0.013	0.013	0.000	0.000	0.000	0.000
104	A	126	SER	0	-0.084	-0.015	25.289	0.315	0.315	0.000	0.000	0.000	0.000
105	A	127	THR	0	0.005	-0.013	26.033	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	128	LYS	1	0.896	0.956	28.764	8.887	8.887	0.000	0.000	0.000	0.000
107	A	129	HIS	0	-0.047	-0.022	31.352	-0.142	-0.142	0.000	0.000	0.000	0.000
108	A	130	GLY	0	-0.011	-0.030	33.487	0.277	0.277	0.000	0.000	0.000	0.000
109	A	131	ASP	-1	-0.745	-0.871	34.506	-8.377	-8.377	0.000	0.000	0.000	0.000
110	A	132	GLY	0	0.023	-0.006	33.873	0.006	0.006	0.000	0.000	0.000	0.000
111	A	133	TRP	0	-0.040	-0.041	34.620	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	134	GLN	0	-0.030	-0.022	37.822	0.200	0.200	0.000	0.000	0.000	0.000
113	A	135	GLY	0	0.028	0.036	34.884	0.035	0.035	0.000	0.000	0.000	0.000
114	A	136	TRP	0	-0.109	-0.085	30.831	0.028	0.028	0.000	0.000	0.000	0.000
115	A	137	PRO	0	0.074	0.031	36.387	-0.073	-0.073	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.024	0.001	38.975	0.047	0.047	0.000	0.000	0.000	0.000
117	A	139	ARG	1	0.850	0.938	33.975	9.092	9.092	0.000	0.000	0.000	0.000
118	A	140	GLY	0	0.061	0.033	36.885	0.005	0.005	0.000	0.000	0.000	0.000
119	A	141	PRO	0	0.036	0.011	36.295	-0.252	-0.252	0.000	0.000	0.000	0.000
120	A	142	PHE	0	-0.019	-0.009	31.735	-0.156	-0.156	0.000	0.000	0.000	0.000
121	A	143	ASP	-1	-0.833	-0.893	30.366	-9.870	-9.870	0.000	0.000	0.000	0.000
122	A	144	ALA	0	0.013	0.008	27.521	-0.120	-0.120	0.000	0.000	0.000	0.000
123	A	145	ILE	0	-0.021	-0.006	29.587	0.014	0.014	0.000	0.000	0.000	0.000
124	A	146	LEU	0	0.009	0.007	23.639	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.022	-0.013	28.007	0.190	0.190	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.023	-0.025	24.078	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	149	ALA	0	-0.007	-0.003	26.885	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	150	ALA	0	0.010	0.013	29.916	0.097	0.097	0.000	0.000	0.000	0.000
129	A	151	ALA	0	0.009	0.002	32.681	0.213	0.213	0.000	0.000	0.000	0.000
130	A	152	ALA	0	0.058	0.037	36.259	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	153	LYS	1	0.906	0.940	39.330	7.459	7.459	0.000	0.000	0.000	0.000
132	A	154	VAL	0	0.029	0.023	36.662	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	155	PRO	0	0.008	0.006	36.190	0.225	0.225	0.000	0.000	0.000	0.000
134	A	156	GLN	0	0.009	0.001	39.028	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	157	SER	0	0.047	0.019	39.781	0.004	0.004	0.000	0.000	0.000	0.000
136	A	158	LEU	0	-0.025	-0.008	33.961	-0.096	-0.096	0.000	0.000	0.000	0.000
137	A	159	LEU	0	-0.011	-0.003	37.083	-0.195	-0.195	0.000	0.000	0.000	0.000
138	A	160	ASP	-1	-0.850	-0.916	39.188	-7.407	-7.407	0.000	0.000	0.000	0.000
139	A	161	GLN	0	-0.060	-0.047	36.667	-0.170	-0.170	0.000	0.000	0.000	0.000
140	A	162	LEU	0	-0.014	0.014	33.552	-0.249	-0.249	0.000	0.000	0.000	0.000
141	A	163	ALA	0	-0.007	-0.009	35.130	0.310	0.310	0.000	0.000	0.000	0.000
142	A	164	GLU	-1	-0.802	-0.908	37.043	-7.979	-7.979	0.000	0.000	0.000	0.000
143	A	165	GLY	0	0.007	0.005	35.436	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	166	GLY	0	-0.018	0.007	33.145	-0.387	-0.387	0.000	0.000	0.000	0.000
145	A	167	ARG	1	0.822	0.887	28.122	10.976	10.976	0.000	0.000	0.000	0.000
146	A	168	MET	0	-0.025	-0.006	30.420	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	169	VAL	0	-0.016	-0.007	26.153	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	170	ILE	0	0.040	0.008	29.386	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	171	PRO	0	-0.007	0.014	28.605	0.106	0.106	0.000	0.000	0.000	0.000
150	A	172	VAL	0	-0.028	-0.019	31.420	0.220	0.220	0.000	0.000	0.000	0.000
151	A	173	GLY	0	0.037	0.016	35.215	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	174	GLU	-1	-0.952	-0.982	36.943	-7.631	-7.631	0.000	0.000	0.000	0.000
153	A	175	ASP	-1	-0.870	-0.919	36.127	-8.171	-8.171	0.000	0.000	0.000	0.000
154	A	176	GLU	-1	-0.944	-0.984	35.971	-8.793	-8.793	0.000	0.000	0.000	0.000
155	A	177	GLN	0	0.012	-0.016	31.665	-0.311	-0.311	0.000	0.000	0.000	0.000
156	A	178	TYR	0	-0.024	-0.011	32.042	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	179	LEU	0	-0.016	-0.005	25.620	0.067	0.067	0.000	0.000	0.000	0.000
158	A	180	TYR	0	0.008	-0.008	30.181	0.192	0.192	0.000	0.000	0.000	0.000
159	A	181	LYS	1	0.883	0.948	28.005	10.803	10.803	0.000	0.000	0.000	0.000
160	A	182	ILE	0	-0.014	-0.011	31.504	0.325	0.325	0.000	0.000	0.000	0.000
161	A	183	VAL	0	0.005	0.006	32.640	-0.334	-0.334	0.000	0.000	0.000	0.000
162	A	184	ARG	1	0.863	0.941	35.129	8.297	8.297	0.000	0.000	0.000	0.000
163	A	185	GLN	0	0.003	-0.006	35.351	-0.309	-0.309	0.000	0.000	0.000	0.000
164	A	186	GLY	0	0.029	0.022	39.305	0.144	0.144	0.000	0.000	0.000	0.000
165	A	187	GLY	0	-0.043	-0.024	42.240	0.201	0.201	0.000	0.000	0.000	0.000
166	A	188	GLN	0	-0.034	-0.012	42.687	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	189	PHE	0	0.016	0.002	38.936	-0.228	-0.228	0.000	0.000	0.000	0.000
168	A	190	ILE	0	-0.009	0.000	37.956	0.166	0.166	0.000	0.000	0.000	0.000
169	A	191	SER	0	-0.031	-0.025	36.435	-0.326	-0.326	0.000	0.000	0.000	0.000
170	A	192	GLU	-1	-0.884	-0.937	31.185	-10.202	-10.202	0.000	0.000	0.000	0.000
171	A	193	ARG	1	0.900	0.961	33.536	8.635	8.635	0.000	0.000	0.000	0.000
172	A	194	VAL	0	-0.021	-0.004	27.297	0.006	0.006	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.806	-0.904	25.274	-12.778	-12.778	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.004	0.011	29.772	0.120	0.120	0.000	0.000	0.000	0.000
175	A	197	VAL	0	-0.034	-0.019	26.981	-0.476	-0.476	0.000	0.000	0.000	0.000
176	A	198	ARG	1	0.848	0.915	27.846	9.706	9.706	0.000	0.000	0.000	0.000
177	A	199	PHE	0	-0.016	-0.006	24.745	-0.506	-0.506	0.000	0.000	0.000	0.000
178	A	200	VAL	0	0.025	0.009	28.249	0.360	0.360	0.000	0.000	0.000	0.000
179	A	201	PRO	0	0.034	0.020	30.677	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	202	LEU	0	0.007	-0.004	32.277	-0.112	-0.112	0.000	0.000	0.000	0.000
181	A	203	VAL	0	-0.049	-0.019	34.182	0.266	0.266	0.000	0.000	0.000	0.000
182	A	204	ALA	0	0.013	0.013	36.637	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	205	GLY	0	-0.011	-0.001	39.303	0.097	0.097	0.000	0.000	0.000	0.000
184	A	206	ASP	-1	-0.882	-0.936	40.063	-7.276	-7.276	0.000	0.000	0.000	0.000
185	A	207	LEU	0	-0.086	-0.036	36.109	-0.230	-0.230	0.000	0.000	0.000	0.000
186	A	208	ALA	-1	-0.822	-0.893	34.152	-8.764	-8.764	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)