FMO DATABASE

FMODB ID: 46L8N

Calculation Name: 3O7B-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: 3O7B

Chain ID: A

ChEMBL ID:

UniProt ID: O29524

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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2737834.446401
FMO2-HF: Nuclear repulsion	2650674.515344
FMO2-HF: Total energy	-87159.931057
FMO2-MP2: Total energy	-87416.424232

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:MET)

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

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.
-228.255	-220.028	26.124	-16.802	-17.545	-0.167

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.678 / q_NPA : 0.834

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	3	SER	0	0.085	0.045	3.579	-1.489	0.748	0.758	-1.183	-1.812	-0.006
81	A	81	GLU	-1	-0.785	-0.860	5.146	-33.911	-33.808	-0.001	-0.001	-0.100	0.000
139	A	139	VAL	0	0.006	0.010	4.415	-3.914	-3.838	-0.001	-0.015	-0.060	0.000
140	A	140	ARG	1	0.918	0.969	4.539	29.193	29.402	-0.001	-0.016	-0.191	0.000
141	A	141	GLY	0	-0.040	-0.023	2.739	-7.734	-6.468	0.860	-0.832	-1.294	-0.009
142	A	142	ARG	1	0.774	0.870	2.751	37.726	40.001	5.800	-2.204	-5.871	-0.014
143	A	143	ASP	-1	-0.838	-0.909	5.079	-26.852	-26.783	0.003	-0.040	-0.032	0.000
163	A	163	ASP	-1	-0.789	-0.872	1.732	-140.310	-138.472	18.707	-12.499	-8.045	-0.138
164	A	164	VAL	0	0.042	0.024	4.921	4.415	4.569	-0.001	-0.012	-0.140	0.000
4	A	4	ALA	0	-0.055	-0.023	5.558	0.532	0.532	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.015	0.020	7.302	1.495	1.495	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.002	-0.013	9.049	0.146	0.146	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.020	-0.014	11.708	0.907	0.907	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.046	0.013	13.004	0.143	0.143	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.747	-0.849	16.356	-12.053	-12.053	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.016	0.013	18.602	0.626	0.626	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.045	-0.047	20.356	0.319	0.319	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.067	-0.043	19.938	0.388	0.388	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.723	-0.827	22.822	-10.406	-10.406	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.008	0.010	25.464	0.274	0.274	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.029	-0.007	28.437	0.073	0.073	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.062	0.032	30.060	0.138	0.138	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.054	0.006	29.995	0.398	0.398	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.916	0.955	34.598	8.192	8.192	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.015	0.018	34.544	0.211	0.211	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.868	0.931	31.327	8.780	8.780	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.002	0.003	38.254	0.087	0.087	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.040	0.033	40.743	0.166	0.166	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.026	0.006	42.460	-0.081	-0.081	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.010	0.005	41.447	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.035	0.023	37.267	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.939	0.970	39.711	6.529	6.529	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.020	0.010	42.386	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.814	-0.902	36.799	-7.928	-7.928	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.004	-0.011	38.727	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.032	-0.018	39.695	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.858	0.926	39.727	7.292	7.292	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.767	0.854	32.735	8.589	8.589	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.017	0.029	38.284	-0.127	-0.127	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.792	0.883	31.842	9.002	9.002	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.896	0.924	35.739	7.983	7.983	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.043	0.008	35.674	-0.200	-0.200	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.839	-0.918	33.053	-8.475	-8.475	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.821	0.907	31.248	8.722	8.722	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.049	-0.010	31.456	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.016	0.006	25.329	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.053	-0.033	28.995	0.354	0.354	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.754	-0.867	29.479	-9.189	-9.189	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.782	-0.899	32.033	-8.461	-8.461	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.009	0.001	34.027	0.299	0.299	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.774	0.889	33.816	8.822	8.822	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.039	-0.039	33.627	0.121	0.121	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.111	0.072	36.836	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.055	-0.041	37.714	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.040	-0.027	38.251	0.166	0.166	0.000	0.000	0.000	0.000
50	A	50	MET	0	-0.010	-0.004	32.026	0.034	0.034	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.939	0.978	36.177	6.689	6.689	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.013	0.022	38.106	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.063	-0.027	31.773	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.854	-0.926	31.027	-8.271	-8.271	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.080	0.038	26.316	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.808	0.871	29.699	8.330	8.330	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.871	-0.936	29.957	-9.317	-9.317	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.870	0.942	23.721	11.173	11.173	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.781	0.882	26.923	9.496	9.496	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.001	-0.004	28.308	0.255	0.255	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.852	0.901	27.551	9.966	9.966	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.076	0.035	24.741	-0.380	-0.380	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.834	-0.901	24.747	-10.563	-10.563	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.035	0.032	22.914	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.073	0.027	18.777	-0.365	-0.365	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.090	-0.038	20.776	-0.290	-0.290	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.007	-0.016	22.701	-0.323	-0.323	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.042	-0.008	19.534	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.018	0.005	16.214	-0.614	-0.614	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.077	-0.036	19.121	-0.333	-0.333	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.019	0.016	21.527	-0.193	-0.193	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.019	0.016	13.823	-0.073	-0.073	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.040	-0.020	15.635	-0.792	-0.792	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.807	-0.861	18.522	-13.087	-13.087	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.044	-0.019	17.201	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.016	0.004	18.571	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.017	0.026	12.221	-0.288	-0.288	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.802	0.861	12.818	18.327	18.327	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.789	-0.864	7.868	-32.587	-32.587	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.018	-0.011	7.492	-4.451	-4.451	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.002	-0.009	8.790	0.762	0.762	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.036	-0.042	5.896	1.727	1.727	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.051	-0.028	11.510	0.824	0.824	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.087	0.057	13.707	-0.432	-0.432	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.042	-0.035	15.401	0.444	0.444	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.011	19.205	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.109	-0.059	21.859	0.427	0.427	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.018	0.012	18.198	0.117	0.117	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.870	-0.925	16.836	-12.977	-12.977	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.030	0.028	10.862	-0.143	-0.143	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.035	-0.017	14.159	0.409	0.409	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.029	-0.020	8.612	1.241	1.241	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.038	-0.038	12.327	1.692	1.692	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.013	-0.007	12.745	-1.923	-1.923	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.848	0.930	12.359	21.331	21.331	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.831	-0.901	14.275	-17.607	-17.607	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.079	-0.044	17.270	1.346	1.346	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.959	0.980	19.223	12.543	12.543	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.044	0.027	19.243	0.649	0.649	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.045	-0.025	23.135	0.355	0.355	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.878	0.890	24.934	12.002	12.002	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.043	-0.016	28.161	0.177	0.177	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.080	0.022	28.479	-0.196	-0.196	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.015	-0.001	29.493	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.917	0.959	30.143	9.024	9.024	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.067	0.040	21.673	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.019	0.010	26.286	-0.187	-0.187	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.014	-0.005	28.135	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.006	-0.008	23.341	0.048	0.048	0.000	0.000	0.000	0.000
111	A	111	MET	0	0.024	0.026	20.829	-0.400	-0.400	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.711	-0.810	24.641	-9.236	-9.236	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.858	0.945	26.550	10.612	10.612	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.019	0.018	19.094	0.026	0.026	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.022	-0.017	22.214	-0.169	-0.169	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.864	-0.896	24.424	-9.281	-9.281	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.872	-0.956	25.338	-10.512	-10.512	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.837	0.936	20.627	11.994	11.994	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.883	0.909	17.473	13.944	13.944	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.017	-0.007	20.002	0.757	0.757	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.035	-0.029	19.938	-0.653	-0.653	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.002	0.007	21.461	0.579	0.579	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.001	-0.001	23.001	-0.201	-0.201	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.860	-0.930	21.659	-12.546	-12.546	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.047	-0.009	17.613	-0.879	-0.879	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.007	-0.012	15.549	0.784	0.784	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.024	-0.006	16.444	-0.792	-0.792	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.012	-0.002	16.433	-0.539	-0.539	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.782	-0.861	15.198	-15.927	-15.927	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.003	0.005	14.978	-0.794	-0.794	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.811	0.894	10.899	20.004	20.004	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.927	-0.956	13.813	-14.278	-14.278	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.044	-0.024	9.826	-0.478	-0.478	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.031	0.021	12.314	0.826	0.826	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.016	-0.023	10.474	-1.219	-1.219	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.881	0.909	9.462	15.195	15.195	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.902	-0.958	8.021	-22.676	-22.676	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.037	-0.017	5.434	-2.982	-2.982	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.026	-0.013	8.632	0.389	0.389	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.018	-0.004	10.534	2.096	2.096	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.000	0.012	13.496	0.144	0.144	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.017	-0.005	15.150	0.899	0.899	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.850	0.907	18.670	13.171	13.171	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.834	-0.898	22.036	-10.250	-10.250	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.829	0.905	23.443	12.168	12.168	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.001	0.009	22.331	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.008	-0.009	22.119	0.508	0.508	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.932	0.955	22.598	10.745	10.745	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.016	-0.009	19.879	0.020	0.020	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.868	-0.919	20.498	-14.152	-14.152	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.030	-0.011	17.519	-0.641	-0.641	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.006	-0.004	16.195	-1.256	-1.256	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.890	-0.948	15.104	-18.657	-18.657	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.132	-0.055	14.605	-0.831	-0.831	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.051	-0.023	12.025	-1.545	-1.545	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.867	-0.911	11.113	-27.246	-27.246	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.052	0.027	7.286	-1.998	-1.998	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.017	-0.008	6.380	-1.441	-1.441	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.007	0.027	8.102	2.486	2.486	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.040	-0.018	10.881	0.117	0.117	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.024	0.006	13.376	1.032	1.032	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.037	0.033	16.871	-0.140	-0.140	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.018	-0.007	19.387	0.238	0.238	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.033	-0.015	20.652	0.307	0.307	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.060	-0.017	24.287	-0.087	-0.087	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.051	-0.034	27.644	0.305	0.305	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.019	27.561	-0.117	-0.117	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.880	-0.932	25.118	-10.889	-10.889	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.012	-0.017	18.476	0.065	0.065	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.004	-0.011	21.484	0.501	0.501	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.859	-0.957	20.787	-12.280	-12.280	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-1.035	-1.011	19.113	-12.709	-12.709	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.004	-0.044	16.257	-0.567	-0.567	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.013	-0.007	15.964	-0.845	-0.845	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.931	0.971	16.825	11.930	11.930	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.808	-0.882	13.567	-17.412	-17.412	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.029	-0.016	11.557	-1.186	-1.186	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.011	0.006	11.754	-1.190	-1.190	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.967	-0.975	12.378	-19.673	-19.673	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.019	-0.020	12.084	-1.064	-1.064	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.950	0.989	14.190	19.786	19.786	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.792	-0.880	16.397	-13.225	-13.225	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.006	-0.004	17.084	0.431	0.431	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.006	0.003	20.005	0.136	0.136	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.021	-0.011	21.104	-0.191	-0.191	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.004	-0.006	24.659	0.259	0.259	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.056	-0.021	28.057	-0.159	-0.159	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.838	-0.902	29.321	-9.251	-9.251	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.005	-0.005	27.829	-0.441	-0.441	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.098	-0.062	25.753	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.009	-0.005	26.020	-0.311	-0.311	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.054	-0.002	21.338	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.010	0.013	21.616	-0.597	-0.597	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.007	0.017	23.395	-0.384	-0.384	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.005	19.399	-0.249	-0.249	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.001	-0.026	17.951	-0.752	-0.752	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.026	-0.016	19.585	-0.648	-0.648	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.902	0.946	21.919	12.051	12.051	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.008	0.003	16.085	-0.166	-0.166	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.025	-0.005	16.822	-1.013	-1.013	0.000	0.000	0.000	0.000
208	A	208	CYS	-1	-0.815	-0.832	18.203	-14.346	-14.346	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.818	-0.913	18.835	-14.770	-14.770	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.036	-0.056	9.892	-1.171	-1.171	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.842	-0.913	14.727	-17.766	-17.766	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.736	0.796	16.718	13.936	13.936	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.040	-0.013	13.447	0.466	0.466	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.749	0.864	6.690	33.722	33.722	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.061	-0.022	12.962	-0.880	-0.880	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.087	-0.029	15.521	1.671	1.671	0.000	0.000	0.000	0.000

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