FMO DATABASE

FMODB ID: 2MLRR

Calculation Name: 2BB3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosyl-l-homocysteine

Ligand 3-letter code: SAH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BB3

Chain ID: A

ChEMBL ID:

UniProt ID: O29536

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2152204.824254
FMO2-HF: Nuclear repulsion	2073796.959588
FMO2-HF: Total energy	-78407.864666
FMO2-MP2: Total energy	-78635.593823

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-157.037	-153.171	0.429	-2.051	-2.245	-0.019

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.887

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	0	HIS	0	0.011	-0.001	3.221	-11.695	-9.678	0.006	-1.171	-0.853	-0.006
4	A	1	MET	0	-0.005	0.011	2.492	-0.303	1.546	0.423	-0.880	-1.392	-0.013
5	A	2	ILE	0	0.047	0.038	5.846	0.146	0.146	0.000	0.000	0.000	0.000
6	A	3	TRP	0	0.008	-0.004	6.203	-0.252	-0.252	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.008	-0.006	9.678	2.240	2.240	0.000	0.000	0.000	0.000
8	A	5	VAL	0	0.029	0.005	12.615	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.001	0.001	15.071	0.943	0.943	0.000	0.000	0.000	0.000
10	A	7	SER	0	-0.045	-0.043	18.760	-0.228	-0.228	0.000	0.000	0.000	0.000
11	A	8	GLY	0	-0.014	0.013	21.209	0.353	0.353	0.000	0.000	0.000	0.000
12	A	9	THR	0	-0.015	-0.034	23.534	0.087	0.087	0.000	0.000	0.000	0.000
13	A	10	CYS	0	-0.144	-0.082	27.120	0.008	0.008	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.974	0.967	27.185	10.476	10.476	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.016	0.004	26.433	0.267	0.267	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.029	0.022	24.884	-0.254	-0.254	0.000	0.000	0.000	0.000
17	A	14	THR	0	0.008	0.026	19.405	-0.391	-0.391	0.000	0.000	0.000	0.000
18	A	15	THR	0	0.065	0.011	16.951	0.231	0.231	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.932	-0.971	17.718	-15.476	-15.476	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.943	0.959	10.247	25.215	25.215	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.022	0.010	12.846	-1.527	-1.527	0.000	0.000	0.000	0.000
22	A	19	LYS	1	0.899	0.956	14.572	14.293	14.293	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.928	-0.959	11.602	-22.337	-22.337	0.000	0.000	0.000	0.000
24	A	21	ILE	0	-0.041	-0.015	9.185	-1.105	-1.105	0.000	0.000	0.000	0.000
25	A	22	ILE	0	-0.024	-0.017	11.019	-0.410	-0.410	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.932	-0.949	13.450	-20.724	-20.724	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.863	0.915	8.969	26.382	26.382	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.008	0.021	10.822	-0.254	-0.254	0.000	0.000	0.000	0.000
29	A	26	GLU	-1	-0.764	-0.889	11.222	-23.399	-23.399	0.000	0.000	0.000	0.000
30	A	27	VAL	0	-0.099	-0.046	13.401	2.056	2.056	0.000	0.000	0.000	0.000
31	A	28	ILE	0	0.018	0.019	14.332	-1.276	-1.276	0.000	0.000	0.000	0.000
32	A	29	TYR	0	-0.001	-0.030	15.835	2.112	2.112	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.076	0.025	18.291	-0.497	-0.497	0.000	0.000	0.000	0.000
34	A	31	SER	0	0.003	0.017	20.876	0.544	0.544	0.000	0.000	0.000	0.000
35	A	32	ARG	1	0.889	0.926	24.317	10.579	10.579	0.000	0.000	0.000	0.000
36	A	33	ARG	1	1.027	1.014	26.374	10.512	10.512	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.006	0.014	21.601	0.045	0.045	0.000	0.000	0.000	0.000
38	A	35	LEU	0	0.045	0.021	20.381	-0.205	-0.205	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.862	-0.926	23.075	-10.688	-10.688	0.000	0.000	0.000	0.000
40	A	37	LEU	0	-0.172	-0.079	24.755	0.294	0.294	0.000	0.000	0.000	0.000
41	A	38	ALA	0	0.019	0.004	20.100	0.082	0.082	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.051	-0.005	21.758	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	40	VAL	0	0.024	0.000	19.163	0.050	0.050	0.000	0.000	0.000	0.000
44	A	41	VAL	0	-0.068	-0.036	22.326	-0.190	-0.190	0.000	0.000	0.000	0.000
45	A	42	ASP	-1	-0.894	-0.954	24.788	-11.018	-11.018	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.803	-0.869	20.284	-15.435	-15.435	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.012	-0.005	21.456	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.806	0.877	15.032	18.657	18.657	0.000	0.000	0.000	0.000
49	A	46	ALA	0	-0.003	0.018	18.866	-0.717	-0.717	0.000	0.000	0.000	0.000
50	A	47	ARG	1	0.815	0.902	19.691	16.007	16.007	0.000	0.000	0.000	0.000
51	A	48	ILE	0	-0.006	-0.005	21.731	-0.205	-0.205	0.000	0.000	0.000	0.000
52	A	49	LEU	0	0.009	0.011	19.903	0.296	0.296	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.890	0.939	24.286	10.848	10.848	0.000	0.000	0.000	0.000
54	A	51	SER	0	0.002	0.005	25.439	0.376	0.376	0.000	0.000	0.000	0.000
55	A	52	PHE	0	0.075	0.012	21.535	-0.383	-0.383	0.000	0.000	0.000	0.000
56	A	53	LYS	1	0.933	0.980	23.625	10.825	10.825	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.102	0.039	21.569	-0.452	-0.452	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.937	-0.975	21.260	-13.062	-13.062	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.862	-0.922	21.300	-14.365	-14.365	0.000	0.000	0.000	0.000
60	A	57	ILE	0	0.005	-0.001	16.702	-0.568	-0.568	0.000	0.000	0.000	0.000
61	A	58	ARG	1	0.923	0.946	16.903	13.424	13.424	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.828	0.916	17.389	13.306	13.306	0.000	0.000	0.000	0.000
63	A	60	ILE	0	-0.012	-0.006	14.407	-0.509	-0.509	0.000	0.000	0.000	0.000
64	A	61	MET	0	-0.001	-0.001	12.773	-0.848	-0.848	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.902	-0.946	12.492	-23.141	-23.141	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.776	-0.864	13.742	-20.643	-20.643	0.000	0.000	0.000	0.000
67	A	64	GLY	0	-0.002	-0.017	10.523	-0.884	-0.884	0.000	0.000	0.000	0.000
68	A	65	ARG	1	0.880	0.952	8.843	18.996	18.996	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-1.022	-1.007	10.122	-21.394	-21.394	0.000	0.000	0.000	0.000
70	A	67	ARG	1	0.788	0.897	10.986	21.123	21.123	0.000	0.000	0.000	0.000
71	A	68	GLU	-1	-0.933	-0.976	6.857	-40.378	-40.378	0.000	0.000	0.000	0.000
72	A	69	VAL	0	-0.017	-0.001	9.239	3.025	3.025	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.005	-0.001	10.088	-2.346	-2.346	0.000	0.000	0.000	0.000
74	A	71	VAL	0	-0.022	-0.014	12.419	1.986	1.986	0.000	0.000	0.000	0.000
75	A	72	ILE	0	-0.018	-0.003	15.239	-0.360	-0.360	0.000	0.000	0.000	0.000
76	A	73	SER	0	-0.026	-0.012	17.941	0.867	0.867	0.000	0.000	0.000	0.000
77	A	74	THR	0	-0.011	-0.012	20.216	0.088	0.088	0.000	0.000	0.000	0.000
78	A	75	GLY	0	-0.033	-0.007	23.241	0.026	0.026	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.815	-0.928	19.832	-15.818	-15.818	0.000	0.000	0.000	0.000
80	A	77	PRO	0	0.010	0.003	16.261	0.514	0.514	0.000	0.000	0.000	0.000
81	A	78	MET	0	-0.043	-0.022	17.190	0.063	0.063	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.016	-0.001	20.433	0.646	0.646	0.000	0.000	0.000	0.000
83	A	80	ALA	0	-0.022	-0.009	24.070	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.038	0.034	21.596	0.191	0.191	0.000	0.000	0.000	0.000
85	A	82	LEU	0	0.006	-0.018	17.643	0.360	0.360	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.039	0.022	18.783	-0.238	-0.238	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.798	0.884	19.819	11.206	11.206	0.000	0.000	0.000	0.000
88	A	85	VAL	0	0.053	0.021	20.082	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	86	LEU	0	0.035	0.022	14.970	0.098	0.098	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.933	0.970	18.084	14.009	14.009	0.000	0.000	0.000	0.000
91	A	88	GLU	-1	-0.962	-0.968	20.357	-12.069	-12.069	0.000	0.000	0.000	0.000
92	A	89	ILE	0	-0.067	-0.030	16.587	0.578	0.578	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.028	-0.009	18.095	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.875	-0.944	11.763	-24.795	-24.795	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.968	-0.979	12.153	-24.153	-24.153	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.040	-0.007	8.491	-2.601	-2.601	0.000	0.000	0.000	0.000
97	A	94	GLU	-1	-0.927	-0.955	5.829	-46.625	-46.625	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.032	-0.021	7.887	-1.918	-1.918	0.000	0.000	0.000	0.000
99	A	96	LYS	1	0.887	0.954	4.999	49.046	49.046	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.000	-0.012	9.227	1.315	1.315	0.000	0.000	0.000	0.000
101	A	98	GLU	-1	-0.832	-0.908	12.052	-23.470	-23.470	0.000	0.000	0.000	0.000
102	A	99	PRO	0	-0.026	-0.021	13.615	0.911	0.911	0.000	0.000	0.000	0.000
103	A	100	ALA	0	-0.031	-0.003	17.400	-0.110	-0.110	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.025	-0.004	20.451	0.384	0.384	0.000	0.000	0.000	0.000
105	A	102	SER	0	0.042	0.006	24.284	0.316	0.316	0.000	0.000	0.000	0.000
106	A	103	SER	0	0.040	0.005	25.725	0.219	0.219	0.000	0.000	0.000	0.000
107	A	104	VAL	0	0.070	0.036	28.164	0.381	0.381	0.000	0.000	0.000	0.000
108	A	105	GLN	0	0.066	0.049	24.572	0.089	0.089	0.000	0.000	0.000	0.000
109	A	106	VAL	0	-0.022	-0.008	29.290	0.277	0.277	0.000	0.000	0.000	0.000
110	A	107	ALA	0	0.032	0.014	31.711	0.316	0.316	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.026	0.014	31.507	0.251	0.251	0.000	0.000	0.000	0.000
112	A	109	ALA	0	-0.028	-0.011	32.886	0.244	0.244	0.000	0.000	0.000	0.000
113	A	110	ARG	1	0.750	0.847	34.590	9.068	9.068	0.000	0.000	0.000	0.000
114	A	111	LEU	0	0.005	-0.003	37.057	0.226	0.226	0.000	0.000	0.000	0.000
115	A	112	LYS	1	0.841	0.933	37.924	8.100	8.100	0.000	0.000	0.000	0.000
116	A	113	VAL	0	0.024	0.033	36.502	0.142	0.142	0.000	0.000	0.000	0.000
117	A	114	ASP	-1	-0.812	-0.886	33.702	-9.827	-9.827	0.000	0.000	0.000	0.000
118	A	115	LEU	0	-0.012	-0.028	27.554	0.019	0.019	0.000	0.000	0.000	0.000
119	A	116	SER	0	-0.134	-0.086	32.049	0.036	0.036	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.855	-0.925	33.743	-8.053	-8.053	0.000	0.000	0.000	0.000
121	A	118	VAL	0	-0.022	-0.008	32.999	0.213	0.213	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.023	0.004	33.440	-0.203	-0.203	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.013	-0.009	28.937	0.144	0.144	0.000	0.000	0.000	0.000
124	A	121	VAL	0	0.002	0.014	31.136	-0.232	-0.232	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.764	-0.872	29.042	-10.685	-10.685	0.000	0.000	0.000	0.000
126	A	123	CYS	0	-0.053	-0.002	31.838	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	124	HIS	1	0.863	0.915	27.765	10.917	10.917	0.000	0.000	0.000	0.000
128	A	125	ALA	0	-0.072	-0.026	28.971	-0.238	-0.238	0.000	0.000	0.000	0.000
129	A	126	LYS	1	0.766	0.847	30.776	9.527	9.527	0.000	0.000	0.000	0.000
130	A	127	ASP	-1	-0.771	-0.871	33.746	-8.156	-8.156	0.000	0.000	0.000	0.000
131	A	128	PHE	0	-0.029	-0.024	35.335	0.076	0.076	0.000	0.000	0.000	0.000
132	A	129	ASP	-1	-0.837	-0.921	40.115	-7.038	-7.038	0.000	0.000	0.000	0.000
133	A	130	ALA	0	-0.006	-0.008	39.702	0.027	0.027	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.832	-0.911	35.197	-9.223	-9.223	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.002	0.014	38.991	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	133	THR	0	0.023	0.003	42.260	0.018	0.018	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.829	-0.896	40.855	-7.248	-7.248	0.000	0.000	0.000	0.000
138	A	135	LEU	0	-0.025	-0.011	35.909	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	136	LEU	0	0.048	0.028	39.673	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.857	0.928	42.584	7.186	7.186	0.000	0.000	0.000	0.000
141	A	138	TYR	0	-0.109	-0.065	39.623	0.140	0.140	0.000	0.000	0.000	0.000
142	A	139	ARG	1	0.812	0.905	33.098	8.966	8.966	0.000	0.000	0.000	0.000
143	A	140	HIS	0	0.091	0.065	38.541	0.184	0.184	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.017	-0.012	37.188	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	142	LEU	0	-0.008	-0.005	32.239	0.086	0.086	0.000	0.000	0.000	0.000
146	A	143	ILE	0	0.006	0.002	33.945	-0.323	-0.323	0.000	0.000	0.000	0.000
147	A	144	LEU	0	-0.033	-0.016	28.880	0.043	0.043	0.000	0.000	0.000	0.000
148	A	145	ALA	0	0.051	0.001	33.104	0.008	0.008	0.000	0.000	0.000	0.000
149	A	146	ASP	-1	-0.813	-0.880	34.755	-8.836	-8.836	0.000	0.000	0.000	0.000
150	A	147	SER	0	-0.054	-0.072	36.560	0.240	0.240	0.000	0.000	0.000	0.000
151	A	148	HIS	1	0.782	0.868	37.392	8.510	8.510	0.000	0.000	0.000	0.000
152	A	149	PHE	0	0.019	0.008	38.485	0.011	0.011	0.000	0.000	0.000	0.000
153	A	150	PRO	0	-0.001	0.012	40.308	0.139	0.139	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.045	0.022	43.479	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	152	GLU	-1	-0.837	-0.933	45.278	-6.824	-6.824	0.000	0.000	0.000	0.000
156	A	153	ARG	1	0.756	0.870	39.816	7.968	7.968	0.000	0.000	0.000	0.000
157	A	154	LEU	0	0.001	0.000	42.217	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	155	GLY	0	0.007	0.016	45.662	0.077	0.077	0.000	0.000	0.000	0.000
159	A	156	LYS	1	0.940	0.954	49.505	5.734	5.734	0.000	0.000	0.000	0.000
160	A	157	ARG	1	0.784	0.890	45.882	6.860	6.860	0.000	0.000	0.000	0.000
161	A	158	ARG	1	0.911	0.952	47.071	6.394	6.394	0.000	0.000	0.000	0.000
162	A	159	VAL	0	-0.018	-0.017	43.481	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	160	VAL	0	0.015	0.005	41.659	0.113	0.113	0.000	0.000	0.000	0.000
164	A	161	LEU	0	-0.004	0.006	40.670	-0.234	-0.234	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.003	-0.012	37.058	0.068	0.068	0.000	0.000	0.000	0.000
166	A	163	GLU	-1	-0.773	-0.868	37.067	-7.777	-7.777	0.000	0.000	0.000	0.000
167	A	164	ASN	0	-0.007	-0.006	35.385	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	165	LEU	0	0.008	0.004	33.150	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	167	MET	0	-0.075	-0.022	31.486	-0.250	-0.250	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.901	-0.956	35.257	-7.855	-7.855	0.000	0.000	0.000	0.000
171	A	169	GLY	0	0.045	0.034	38.695	0.173	0.173	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.848	-0.876	36.553	-8.682	-8.682	0.000	0.000	0.000	0.000
173	A	171	ARG	1	0.765	0.850	39.232	7.632	7.632	0.000	0.000	0.000	0.000
174	A	172	ILE	0	-0.008	-0.006	39.612	-0.209	-0.209	0.000	0.000	0.000	0.000
175	A	173	ARG	1	0.809	0.903	42.547	7.257	7.257	0.000	0.000	0.000	0.000
176	A	174	GLU	-1	-0.864	-0.927	44.559	-6.863	-6.863	0.000	0.000	0.000	0.000
177	A	175	GLY	0	0.006	0.004	47.103	0.142	0.142	0.000	0.000	0.000	0.000
178	A	176	ASN	0	0.005	0.005	48.498	-0.141	-0.141	0.000	0.000	0.000	0.000
179	A	177	ALA	0	0.011	0.004	46.193	0.005	0.005	0.000	0.000	0.000	0.000
180	A	178	ASP	-1	-0.887	-0.939	47.969	-6.099	-6.099	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.084	-0.054	50.896	0.102	0.102	0.000	0.000	0.000	0.000
182	A	180	ILE	0	-0.021	-0.008	46.517	0.026	0.026	0.000	0.000	0.000	0.000
183	A	181	GLU	-1	-0.882	-0.930	47.560	-6.485	-6.485	0.000	0.000	0.000	0.000
184	A	182	LEU	0	0.001	0.005	40.781	-0.107	-0.107	0.000	0.000	0.000	0.000
185	A	183	GLU	-1	-0.876	-0.934	42.699	-7.017	-7.017	0.000	0.000	0.000	0.000
186	A	184	SER	0	-0.008	-0.026	37.679	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.853	-0.890	34.962	-8.554	-8.554	0.000	0.000	0.000	0.000
188	A	186	TYR	0	-0.051	-0.032	30.471	-0.540	-0.540	0.000	0.000	0.000	0.000
189	A	187	THR	0	0.037	0.011	34.589	0.166	0.166	0.000	0.000	0.000	0.000
190	A	188	ILE	0	-0.056	-0.024	31.803	-0.257	-0.257	0.000	0.000	0.000	0.000
191	A	189	ILE	0	0.020	0.014	35.990	0.220	0.220	0.000	0.000	0.000	0.000
192	A	190	PHE	0	-0.003	-0.005	37.949	-0.186	-0.186	0.000	0.000	0.000	0.000
193	A	191	VAL	0	0.007	-0.004	39.506	0.232	0.232	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.922	-0.957	41.353	-7.206	-7.206	0.000	0.000	0.000	0.000
195	A	193	ARG	1	0.913	0.944	42.251	7.434	7.434	0.000	0.000	0.000	0.000
196	A	194	GLU	-1	-0.883	-0.920	43.877	-6.574	-6.574	0.000	0.000	0.000	0.000
197	A	195	VAL	-1	-0.986	-0.980	46.675	-6.419	-6.419	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)