FMO DATABASE

FMODB ID: QMMKY

Calculation Name: 4A6D-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine | sulfate ion | glycerol | zinc ion

Ligand 3-letter code: SAM | SO4 | GOL | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4A6D

Chain ID: A

ChEMBL ID:

UniProt ID: P46597

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5293497.882771
FMO2-HF: Nuclear repulsion	5156135.234597
FMO2-HF: Total energy	-137362.648175
FMO2-MP2: Total energy	-137756.762397

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.
-187.927	-186.723	36.105	-10.475	-26.832	-0.108

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 : 0.820 / q_NPA : 0.943

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	-0.029	-0.021	3.853	-1.119	0.061	0.096	-0.241	-1.034	0.002
5	A	5	GLU	-1	-0.843	-0.928	2.421	-64.430	-61.441	5.499	-3.105	-5.382	-0.051
6	A	6	ASP	-1	-0.801	-0.912	4.203	-32.733	-32.432	0.000	-0.038	-0.264	0.000
7	A	7	GLN	0	0.035	0.004	3.507	-9.774	-9.267	0.013	-0.268	-0.252	-0.002
9	A	9	TYR	0	0.012	0.001	2.479	-2.812	-7.581	13.691	-2.253	-6.669	-0.015
10	A	10	ARG	1	0.845	0.902	2.545	46.096	46.420	12.707	-6.379	-6.652	-0.011
11	A	11	LEU	0	0.049	0.033	3.508	-2.585	-6.318	-0.052	4.650	-0.865	-0.005
13	A	13	ASN	0	-0.049	-0.050	2.416	-3.381	-0.429	4.129	-2.231	-4.850	-0.022
14	A	14	ASP	-1	-0.940	-0.961	3.361	-66.144	-64.892	0.023	-0.573	-0.702	-0.004
15	A	15	TYR	0	-0.039	-0.033	4.945	5.369	5.387	-0.001	-0.003	-0.013	0.000
17	A	17	ASN	0	-0.004	-0.015	3.825	6.678	6.861	0.000	-0.034	-0.149	0.000
4	A	4	SER	0	-0.019	-0.008	6.489	3.633	3.633	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.001	0.015	6.085	-1.606	-1.606	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.003	0.000	5.174	1.189	1.189	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.020	0.001	6.495	2.809	2.809	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.037	0.026	7.644	2.187	2.187	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.024	0.012	10.077	2.130	2.130	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.016	0.001	8.152	2.185	2.185	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.012	-0.005	8.988	1.168	1.168	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.022	-0.014	11.908	1.711	1.711	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.020	0.000	15.179	1.328	1.328	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.032	-0.003	13.441	0.988	0.988	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.028	0.018	16.323	0.914	0.914	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.027	0.013	18.188	0.789	0.789	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.033	0.021	19.667	0.824	0.824	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.012	-0.006	19.935	0.683	0.683	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.037	-0.017	21.833	0.646	0.646	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.921	-0.945	24.114	-11.142	-11.142	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.045	-0.032	22.834	0.462	0.462	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.047	0.038	26.411	0.304	0.304	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.035	-0.020	22.402	0.233	0.233	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.052	-0.004	20.275	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.732	-0.815	26.117	-10.164	-10.164	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.005	0.015	28.081	0.264	0.264	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.070	-0.053	24.280	0.188	0.188	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.059	-0.030	28.713	0.013	0.013	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.938	-0.961	31.301	-8.734	-8.734	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.046	-0.005	31.458	0.287	0.287	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.041	-0.032	33.474	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.008	-0.005	32.509	0.146	0.146	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.054	-0.014	27.674	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.033	0.027	27.642	0.326	0.326	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.840	-0.922	26.016	-11.082	-11.082	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.063	0.016	22.178	0.171	0.171	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.042	-0.014	24.834	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.003	-0.007	28.226	0.225	0.225	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.033	0.016	24.266	0.176	0.176	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.006	0.006	25.945	0.127	0.127	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.022	-0.019	27.343	0.186	0.186	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.000	0.006	30.344	0.291	0.291	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.004	-0.011	25.441	0.208	0.208	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.843	0.931	28.911	9.381	9.381	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.044	0.042	24.704	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.005	-0.013	23.762	0.091	0.091	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.035	0.015	23.847	-0.395	-0.395	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.042	0.019	17.842	0.107	0.107	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.020	0.012	19.302	-0.752	-0.752	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.012	-0.024	19.401	-0.484	-0.484	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.935	-0.969	18.131	-15.141	-15.141	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.002	0.004	13.829	-0.743	-0.743	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.004	0.009	15.157	-1.136	-1.136	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.017	0.013	17.046	-0.384	-0.384	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.782	-0.879	14.535	-17.486	-17.486	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.025	-0.001	11.071	-1.468	-1.468	0.000	0.000	0.000	0.000
67	A	67	CYS	0	0.002	-0.004	13.170	-0.643	-0.643	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.044	-0.016	15.972	0.237	0.237	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.054	-0.035	10.451	-0.480	-0.480	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.051	-0.025	10.729	-1.529	-1.529	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.847	0.929	11.978	23.299	23.299	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.050	0.036	16.214	0.830	0.830	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.008	0.012	18.265	1.044	1.044	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.924	0.959	18.933	11.869	11.869	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.081	0.047	18.871	0.454	0.454	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.873	-0.896	21.691	-10.848	-10.848	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.012	0.004	23.501	-0.293	-0.293	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.840	0.910	25.815	10.539	10.539	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.037	0.020	29.477	0.127	0.127	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.013	-0.007	27.947	-0.339	-0.339	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.926	0.956	26.082	10.299	10.299	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.035	0.036	21.957	0.126	0.126	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.034	-0.030	23.952	0.339	0.339	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.035	-0.055	19.049	0.117	0.117	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.858	0.890	23.705	12.892	12.892	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.072	0.049	23.550	-1.078	-1.078	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.097	-0.056	20.200	0.151	0.151	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.860	-0.935	23.662	-10.885	-10.885	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	0.011	18.940	0.150	0.150	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.004	-0.040	22.253	0.128	0.128	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.028	-0.013	23.955	0.382	0.382	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.814	-0.894	26.968	-10.609	-10.609	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.030	0.005	23.468	0.071	0.071	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.050	-0.019	21.040	-0.180	-0.180	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.027	-0.007	25.702	0.203	0.203	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.058	-0.057	29.135	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.022	-0.013	31.909	0.243	0.243	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.045	-0.013	30.312	0.365	0.365	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.009	-0.011	32.764	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.017	-0.028	29.762	0.114	0.114	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.042	-0.023	28.731	-0.580	-0.580	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.057	-0.058	25.225	0.044	0.044	0.000	0.000	0.000	0.000
103	A	103	CYS	0	0.006	0.004	25.949	-0.513	-0.513	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.033	-0.043	26.771	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.004	-0.003	25.564	0.035	0.035	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.022	-0.013	20.656	-0.393	-0.393	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.933	0.976	23.346	10.572	10.572	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.047	0.019	25.755	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.015	0.001	21.793	-0.294	-0.294	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.014	0.002	21.556	-0.274	-0.274	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.772	0.860	22.472	11.016	11.016	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.054	-0.031	25.638	0.353	0.353	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.004	23.332	-0.114	-0.114	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.003	-0.008	16.619	-0.692	-0.692	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.871	0.930	21.474	11.417	11.417	0.000	0.000	0.000	0.000
116	A	116	CYS	0	0.000	0.013	24.111	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.027	-0.043	19.072	-0.360	-0.360	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.029	-0.003	20.804	-0.530	-0.530	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.018	-0.009	21.829	-0.112	-0.112	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.008	0.012	19.757	0.358	0.358	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.040	-0.033	22.151	0.236	0.236	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.847	-0.905	23.889	-11.423	-11.423	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.058	0.027	26.413	0.341	0.341	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.057	-0.030	24.061	0.280	0.280	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.793	0.889	24.412	12.254	12.254	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.878	-0.936	29.304	-9.375	-9.375	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.053	-0.009	30.997	0.334	0.334	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.817	0.904	31.619	9.506	9.506	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.001	0.011	30.303	-0.314	-0.314	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.003	-0.010	27.876	-0.056	-0.056	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.049	0.035	30.666	-0.264	-0.264	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.015	0.007	32.598	0.031	0.031	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.833	-0.934	30.365	-9.612	-9.612	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.057	-0.028	27.165	-0.388	-0.388	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.050	-0.049	28.348	-0.236	-0.236	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.010	0.023	32.475	0.210	0.210	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.049	-0.022	35.436	0.282	0.282	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.005	-0.010	36.798	-0.170	-0.170	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.025	0.001	36.256	0.019	0.019	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.968	-0.972	38.279	-7.431	-7.431	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.911	-0.941	41.325	-6.995	-6.995	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.009	0.021	34.604	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.012	-0.011	36.529	-0.144	-0.144	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.056	-0.032	38.862	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.003	-0.002	35.732	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.062	-0.012	33.556	-0.296	-0.296	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.046	-0.038	35.404	-0.190	-0.190	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.897	0.953	31.554	9.681	9.681	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.034	-0.038	37.224	0.176	0.176	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.830	-0.902	39.077	-7.326	-7.326	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.002	0.008	37.548	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.853	-0.909	33.699	-9.115	-9.115	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.880	0.929	34.935	7.371	7.371	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.024	0.017	36.975	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.025	-0.012	29.974	-0.315	-0.315	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.041	0.017	32.287	-0.302	-0.302	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.029	-0.005	33.506	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.026	-0.012	33.362	-0.190	-0.190	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.004	-0.011	29.429	-0.154	-0.154	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.002	-0.007	30.469	-0.244	-0.244	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.015	0.019	32.484	0.216	0.216	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.728	-0.829	29.204	-10.594	-10.594	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.011	0.037	28.237	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.024	-0.014	30.302	-0.096	-0.096	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.005	0.004	31.728	0.094	0.094	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.014	-0.006	28.153	0.023	0.023	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.051	-0.037	30.043	-0.315	-0.315	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.054	0.029	32.244	0.151	0.151	0.000	0.000	0.000	0.000
169	A	169	ARG	1	1.008	1.010	35.907	8.005	8.005	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.015	0.004	32.989	0.242	0.242	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	-0.016	34.528	0.127	0.127	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.018	0.016	37.207	0.195	0.195	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.051	-0.034	39.499	0.197	0.197	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.005	0.014	38.154	0.068	0.068	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.054	-0.055	40.172	0.079	0.079	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.825	-0.879	43.855	-6.527	-6.527	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.009	-0.012	43.344	0.080	0.080	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.001	-0.028	47.692	0.141	0.141	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.065	-0.036	50.945	0.139	0.139	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.048	-0.024	48.295	0.086	0.086	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.030	0.017	51.630	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.003	0.012	53.254	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.015	-0.012	47.674	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.031	-0.012	48.450	0.061	0.061	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.874	-0.945	42.030	-7.734	-7.734	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.019	-0.010	44.152	0.061	0.061	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.008	0.001	40.994	-0.157	-0.157	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.032	0.026	39.848	-0.208	-0.208	0.000	0.000	0.000	0.000
189	A	189	GLY	0	-0.015	-0.006	39.367	-0.124	-0.124	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.050	-0.034	39.009	0.185	0.185	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.031	0.014	40.882	0.119	0.119	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.043	-0.017	37.798	0.067	0.067	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.003	0.003	37.213	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.061	0.022	39.805	0.089	0.089	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.903	0.962	41.808	7.454	7.454	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.903	-0.940	38.730	-7.978	-7.978	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.015	0.001	41.587	0.154	0.154	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.011	0.009	43.936	0.184	0.184	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.052	-0.027	43.495	0.100	0.100	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.069	-0.035	40.859	0.045	0.045	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.052	-0.039	44.245	0.141	0.141	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.021	0.003	48.738	0.100	0.100	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.037	-0.008	51.334	0.105	0.105	0.000	0.000	0.000	0.000
204	A	204	CYS	0	-0.090	-0.026	50.273	0.102	0.102	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.970	0.978	51.898	5.628	5.628	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.008	-0.013	45.589	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.001	-0.004	49.872	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.014	-0.008	44.212	-0.115	-0.115	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.016	-0.003	45.970	0.128	0.128	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.802	-0.916	41.904	-7.805	-7.805	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.001	0.010	42.885	0.171	0.171	0.000	0.000	0.000	0.000
212	A	212	PRO	0	0.060	0.025	46.017	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.887	-0.945	44.311	-6.979	-6.979	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.021	0.004	40.896	-0.136	-0.136	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.035	0.022	43.437	-0.057	-0.057	0.000	0.000	0.000	0.000
216	A	216	TRP	0	0.002	-0.003	46.458	0.077	0.077	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.029	-0.037	40.731	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.007	-0.004	43.029	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.847	0.905	43.995	6.357	6.357	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.071	-0.026	46.051	0.164	0.164	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.049	-0.019	41.651	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.058	-0.023	37.789	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.031	0.004	43.289	0.032	0.032	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.056	-0.027	46.246	-0.063	-0.063	0.000	0.000	0.000	0.000
225	A	225	GLN	0	-0.063	-0.027	44.458	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.794	-0.891	46.318	-6.549	-6.549	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.857	-0.928	47.452	-6.630	-6.630	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.947	-0.977	50.907	-5.639	-5.639	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.119	-0.064	50.111	0.053	0.053	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.046	-0.020	46.103	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.825	-0.885	50.252	-5.903	-5.903	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.043	-0.040	45.248	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.039	-0.007	50.142	0.173	0.173	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.916	-0.968	49.238	-6.359	-6.359	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.017	-0.007	48.849	0.161	0.161	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.804	-0.893	47.409	-6.891	-6.891	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.061	0.018	41.656	0.149	0.149	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.049	-0.028	42.418	0.045	0.045	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.803	0.881	48.498	6.513	6.513	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.790	-0.870	51.698	-5.990	-5.990	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.043	-0.014	53.068	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.021	0.010	49.526	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.051	0.029	50.900	0.107	0.107	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.946	-0.951	53.230	-5.473	-5.473	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.011	0.000	51.579	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.887	-0.932	52.974	-5.702	-5.702	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.037	-0.019	45.717	-0.042	-0.042	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.003	-0.024	47.130	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.002	-0.008	41.132	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.016	0.010	40.503	0.048	0.048	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.018	0.000	36.810	-0.137	-0.137	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.814	0.908	29.843	9.859	9.859	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.035	0.035	34.793	0.006	0.006	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.005	-0.014	37.600	0.031	0.031	0.000	0.000	0.000	0.000
255	A	255	HIS	1	0.767	0.866	30.643	9.859	9.859	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.810	-0.902	33.337	-9.445	-9.445	0.000	0.000	0.000	0.000
257	A	257	TRP	0	0.049	0.011	35.010	0.072	0.072	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.115	0.060	37.348	-0.069	-0.069	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.733	-0.857	38.682	-8.072	-8.072	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.023	0.008	40.928	0.176	0.176	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.885	0.960	41.483	7.695	7.695	0.000	0.000	0.000	0.000
262	A	262	CYS	0	-0.039	-0.008	39.844	0.057	0.057	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.010	-0.021	42.585	0.122	0.122	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.028	-0.014	45.834	0.150	0.150	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.006	0.012	42.981	0.125	0.125	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.007	-0.009	42.988	0.098	0.098	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.847	-0.942	47.033	-6.065	-6.065	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.781	0.889	49.936	6.402	6.402	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.035	0.033	46.071	0.104	0.104	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.024	0.017	50.324	0.168	0.168	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.090	-0.056	52.135	0.235	0.235	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.027	-0.005	53.243	0.129	0.129	0.000	0.000	0.000	0.000
273	A	273	CYS	0	-0.075	-0.018	51.845	0.031	0.031	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.873	0.929	54.637	5.779	5.779	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.032	-0.003	56.063	-0.100	-0.100	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.027	-0.001	55.596	0.045	0.045	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.024	0.025	53.437	-0.093	-0.093	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.019	-0.029	49.399	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	ILE	0	-0.010	0.003	44.381	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.007	0.001	41.222	-0.049	-0.049	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.006	0.002	38.057	-0.054	-0.054	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.006	-0.008	35.049	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.730	-0.877	33.436	-9.204	-9.204	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.039	-0.015	28.035	-0.189	-0.189	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.025	-0.005	30.419	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.024	-0.013	26.961	-0.370	-0.370	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.831	-0.938	27.029	-10.986	-10.986	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.722	-0.855	30.101	-8.936	-8.936	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.914	-0.943	28.514	-11.139	-11.139	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.900	0.941	28.896	9.660	9.660	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.839	0.908	23.696	11.408	11.408	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.053	0.054	23.634	-0.676	-0.676	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.023	23.796	0.431	0.431	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.026	0.010	16.113	0.123	0.123	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.003	0.006	20.758	-0.138	-0.138	0.000	0.000	0.000	0.000
296	A	296	THR	0	0.063	0.022	21.594	0.016	0.016	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.001	-0.004	22.212	-0.060	-0.060	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.026	-0.008	17.353	0.140	0.140	0.000	0.000	0.000	0.000
299	A	299	TYR	0	0.014	0.001	21.835	0.036	0.036	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.011	0.013	24.992	0.466	0.466	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.004	0.004	21.167	0.259	0.259	0.000	0.000	0.000	0.000
302	A	302	ASN	0	0.034	0.014	23.904	-0.227	-0.227	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.068	0.000	25.476	0.370	0.370	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.034	0.030	27.037	0.208	0.208	0.000	0.000	0.000	0.000
305	A	305	VAL	0	-0.010	-0.007	24.115	0.166	0.166	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.010	0.000	26.920	-0.196	-0.196	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.020	-0.029	29.850	0.275	0.275	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.853	-0.938	32.955	-8.113	-8.113	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.031	-0.006	33.689	0.225	0.225	0.000	0.000	0.000	0.000
310	A	310	GLN	0	-0.048	-0.023	30.718	-0.095	-0.095	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.810	-0.896	27.983	-10.236	-10.236	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.743	0.840	30.832	8.728	8.728	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.049	-0.031	32.128	-0.115	-0.115	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.025	0.008	33.756	0.212	0.212	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.026	-0.039	36.897	0.324	0.324	0.000	0.000	0.000	0.000
316	A	316	HIS	0	-0.113	-0.066	36.141	0.026	0.026	0.000	0.000	0.000	0.000
317	A	317	TYR	0	0.078	0.020	33.924	0.238	0.238	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.017	0.003	39.534	0.227	0.227	0.000	0.000	0.000	0.000
319	A	319	MET	0	-0.002	-0.011	41.004	0.252	0.252	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.017	0.011	39.597	0.183	0.183	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.015	0.003	42.474	0.178	0.178	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.035	-0.016	45.486	0.232	0.232	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.029	-0.018	46.723	0.203	0.203	0.000	0.000	0.000	0.000
324	A	324	ALA	0	-0.015	0.007	48.005	0.127	0.127	0.000	0.000	0.000	0.000
325	A	325	GLY	0	0.031	0.025	49.677	0.088	0.088	0.000	0.000	0.000	0.000
326	A	326	PHE	0	-0.023	-0.013	47.940	0.090	0.090	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.812	0.887	49.772	6.183	6.183	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.886	-0.949	49.098	-6.281	-6.281	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.014	0.005	39.758	-0.092	-0.092	0.000	0.000	0.000	0.000
330	A	330	GLN	0	-0.047	-0.021	43.173	-0.070	-0.070	0.000	0.000	0.000	0.000
331	A	331	PHE	0	0.005	-0.004	35.308	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.859	0.939	37.548	7.700	7.700	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.838	0.930	28.724	10.616	10.616	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.022	-0.027	31.982	0.011	0.011	0.000	0.000	0.000	0.000
335	A	335	GLY	0	-0.048	-0.012	28.994	0.042	0.042	0.000	0.000	0.000	0.000
336	A	336	ALA	0	-0.022	-0.002	27.629	-0.421	-0.421	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.019	0.000	24.196	-0.140	-0.140	0.000	0.000	0.000	0.000
338	A	338	TYR	0	0.015	0.009	27.463	-0.028	-0.028	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.772	-0.890	31.111	-10.010	-10.010	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.033	0.004	33.738	0.131	0.131	0.000	0.000	0.000	0.000
341	A	341	ILE	0	-0.040	-0.025	37.575	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.001	0.016	40.116	0.073	0.073	0.000	0.000	0.000	0.000
343	A	343	ALA	0	-0.008	0.000	43.865	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.871	0.928	46.698	6.278	6.278	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.854	0.936	50.498	5.700	5.700	0.000	0.000	0.000	0.000
346	A	346	GLY	0	0.000	0.001	53.662	0.049	0.049	0.000	0.000	0.000	0.000
347	A	347	THR	-1	-0.939	-0.971	56.722	-5.345	-5.345	0.000	0.000	0.000	0.000

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