FMO DATABASE

FMODB ID: MR5KZ

Calculation Name: 2B9E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine

Ligand 3-letter code: SAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B9E

Chain ID: A

ChEMBL ID:

UniProt ID: Q96P11

Base Structure: X-ray

Registration Date: 2025-10-03

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3756595.855918
FMO2-HF: Nuclear repulsion	3649422.730069
FMO2-HF: Total energy	-107173.12585
FMO2-MP2: Total energy	-107482.588532

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:133:GLN)

Summations of interaction energy for fragment #1(A:133:GLN)

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.
-2.4920000000001	-0.17500000000005	0.061	-0.81	-1.569	-0.002

Interaction energy analysis for fragmet #1(A:133:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.918

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	135	PRO	0	0.010	0.011	3.829	-3.415	-2.116	-0.012	-0.544	-0.743	-0.001
61	A	193	ALA	0	0.006	0.005	2.896	0.004	0.501	0.069	-0.161	-0.406	-0.001
62	A	194	GLN	0	-0.088	-0.044	4.030	0.034	0.555	0.004	-0.105	-0.420	0.000
4	A	136	ARG	1	0.861	0.946	4.881	39.229	39.229	0.000	0.000	0.000	0.000
5	A	137	PHE	0	0.052	0.020	8.385	2.423	2.423	0.000	0.000	0.000	0.000
6	A	138	VAL	0	-0.038	-0.026	11.399	0.177	0.177	0.000	0.000	0.000	0.000
7	A	139	ARG	1	0.882	0.947	14.557	14.864	14.864	0.000	0.000	0.000	0.000
8	A	140	VAL	0	-0.004	-0.008	17.940	0.132	0.132	0.000	0.000	0.000	0.000
9	A	141	ASN	0	-0.056	-0.046	21.015	0.428	0.428	0.000	0.000	0.000	0.000
10	A	142	THR	0	0.024	0.002	23.550	0.409	0.409	0.000	0.000	0.000	0.000
11	A	143	LEU	0	-0.018	0.009	26.754	0.434	0.434	0.000	0.000	0.000	0.000
12	A	144	LYS	1	0.748	0.866	26.462	11.379	11.379	0.000	0.000	0.000	0.000
13	A	145	THR	0	-0.027	-0.007	24.221	0.128	0.128	0.000	0.000	0.000	0.000
14	A	146	CYS	0	-0.010	0.004	26.905	0.026	0.026	0.000	0.000	0.000	0.000
15	A	147	SER	0	0.019	-0.028	23.259	-0.537	-0.537	0.000	0.000	0.000	0.000
16	A	148	ASP	-1	-0.880	-0.936	23.814	-11.655	-11.655	0.000	0.000	0.000	0.000
17	A	149	ASP	-1	-0.854	-0.927	26.007	-10.803	-10.803	0.000	0.000	0.000	0.000
18	A	150	VAL	0	-0.041	-0.021	20.191	-0.285	-0.285	0.000	0.000	0.000	0.000
19	A	151	VAL	0	0.010	0.005	21.179	-0.530	-0.530	0.000	0.000	0.000	0.000
20	A	152	ASP	-1	-0.787	-0.876	22.618	-11.238	-11.238	0.000	0.000	0.000	0.000
21	A	153	TYR	0	0.011	0.004	21.808	0.210	0.210	0.000	0.000	0.000	0.000
22	A	154	PHE	0	0.023	-0.007	16.722	-0.171	-0.171	0.000	0.000	0.000	0.000
23	A	155	LYS	1	0.890	0.943	20.940	11.575	11.575	0.000	0.000	0.000	0.000
24	A	156	ARG	1	0.827	0.902	23.257	10.791	10.791	0.000	0.000	0.000	0.000
25	A	157	GLN	0	-0.002	0.024	20.001	-0.373	-0.373	0.000	0.000	0.000	0.000
26	A	158	GLY	0	0.015	0.014	20.949	-0.602	-0.602	0.000	0.000	0.000	0.000
27	A	159	PHE	0	-0.056	-0.038	14.264	-0.826	-0.826	0.000	0.000	0.000	0.000
28	A	160	SER	0	-0.021	-0.023	18.489	1.165	1.165	0.000	0.000	0.000	0.000
29	A	161	TYR	0	0.041	0.010	18.577	-0.557	-0.557	0.000	0.000	0.000	0.000
30	A	162	GLN	0	-0.020	-0.005	17.280	0.847	0.847	0.000	0.000	0.000	0.000
31	A	163	GLY	0	0.036	0.027	19.954	0.108	0.108	0.000	0.000	0.000	0.000
32	A	164	ARG	1	0.826	0.905	20.107	14.099	14.099	0.000	0.000	0.000	0.000
33	A	165	ALA	0	0.007	0.014	16.317	0.235	0.235	0.000	0.000	0.000	0.000
34	A	166	SER	0	0.010	-0.004	18.343	0.939	0.939	0.000	0.000	0.000	0.000
35	A	167	SER	0	-0.059	-0.033	16.536	0.018	0.018	0.000	0.000	0.000	0.000
36	A	168	LEU	0	0.047	0.006	12.273	-0.560	-0.560	0.000	0.000	0.000	0.000
37	A	169	ASP	-1	-0.829	-0.903	11.796	-24.191	-24.191	0.000	0.000	0.000	0.000
38	A	170	ASP	-1	-0.805	-0.896	12.359	-18.924	-18.924	0.000	0.000	0.000	0.000
39	A	171	LEU	0	-0.036	-0.026	10.757	-0.619	-0.619	0.000	0.000	0.000	0.000
40	A	172	ARG	1	0.824	0.895	7.810	23.239	23.239	0.000	0.000	0.000	0.000
41	A	173	ALA	0	-0.011	0.009	8.332	-2.523	-2.523	0.000	0.000	0.000	0.000
42	A	174	LEU	0	-0.041	0.003	9.405	1.293	1.293	0.000	0.000	0.000	0.000
43	A	175	LYS	1	0.957	0.964	8.003	29.279	29.279	0.000	0.000	0.000	0.000
44	A	176	GLY	0	-0.013	-0.010	10.713	2.043	2.043	0.000	0.000	0.000	0.000
45	A	177	LYS	1	0.836	0.908	12.863	15.456	15.456	0.000	0.000	0.000	0.000
46	A	178	HIS	0	0.055	0.038	14.097	0.985	0.985	0.000	0.000	0.000	0.000
47	A	179	PHE	0	-0.037	-0.013	13.850	-1.581	-1.581	0.000	0.000	0.000	0.000
48	A	180	LEU	0	0.004	0.012	14.403	1.114	1.114	0.000	0.000	0.000	0.000
49	A	181	LEU	0	0.006	0.002	16.536	-0.719	-0.719	0.000	0.000	0.000	0.000
50	A	182	ASP	-1	-0.671	-0.819	15.043	-19.762	-19.762	0.000	0.000	0.000	0.000
51	A	183	PRO	0	-0.032	0.003	15.851	1.022	1.022	0.000	0.000	0.000	0.000
52	A	184	LEU	0	-0.059	-0.033	18.580	0.840	0.840	0.000	0.000	0.000	0.000
53	A	185	MET	0	-0.014	-0.004	16.944	0.826	0.826	0.000	0.000	0.000	0.000
54	A	186	PRO	0	0.026	0.012	19.854	-0.243	-0.243	0.000	0.000	0.000	0.000
55	A	187	GLU	-1	-0.875	-0.932	20.884	-13.027	-13.027	0.000	0.000	0.000	0.000
56	A	188	LEU	0	-0.021	0.007	14.339	-0.503	-0.503	0.000	0.000	0.000	0.000
57	A	189	LEU	0	0.009	0.006	16.367	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	190	VAL	0	-0.029	-0.014	10.776	-1.203	-1.203	0.000	0.000	0.000	0.000
59	A	191	PHE	0	0.031	0.013	10.975	1.036	1.036	0.000	0.000	0.000	0.000
60	A	192	PRO	0	0.018	0.002	8.534	-3.286	-3.286	0.000	0.000	0.000	0.000
63	A	195	THR	0	0.003	0.007	6.542	3.913	3.913	0.000	0.000	0.000	0.000
64	A	196	ASP	-1	-0.785	-0.883	8.952	-25.063	-25.063	0.000	0.000	0.000	0.000
65	A	197	LEU	0	-0.009	-0.018	11.296	1.490	1.490	0.000	0.000	0.000	0.000
66	A	198	HIS	0	-0.030	-0.030	11.685	1.797	1.797	0.000	0.000	0.000	0.000
67	A	199	GLU	-1	-0.933	-0.951	16.036	-16.351	-16.351	0.000	0.000	0.000	0.000
68	A	200	HIS	0	0.015	0.014	17.067	1.074	1.074	0.000	0.000	0.000	0.000
69	A	201	PRO	0	-0.022	-0.024	19.005	0.334	0.334	0.000	0.000	0.000	0.000
70	A	202	LEU	0	0.038	0.025	20.362	0.411	0.411	0.000	0.000	0.000	0.000
71	A	203	TYR	0	0.033	0.032	16.532	0.391	0.391	0.000	0.000	0.000	0.000
72	A	204	ARG	1	0.903	0.935	20.180	13.641	13.641	0.000	0.000	0.000	0.000
73	A	205	ALA	0	0.006	0.013	23.403	0.379	0.379	0.000	0.000	0.000	0.000
74	A	206	GLY	0	0.019	0.018	22.942	0.419	0.419	0.000	0.000	0.000	0.000
75	A	207	HIS	0	0.001	0.003	23.026	-0.196	-0.196	0.000	0.000	0.000	0.000
76	A	208	LEU	0	-0.009	0.009	16.772	-0.240	-0.240	0.000	0.000	0.000	0.000
77	A	209	ILE	0	-0.004	0.002	17.467	0.175	0.175	0.000	0.000	0.000	0.000
78	A	210	LEU	0	-0.002	0.007	12.436	-0.405	-0.405	0.000	0.000	0.000	0.000
79	A	211	GLN	0	-0.001	0.001	13.392	0.541	0.541	0.000	0.000	0.000	0.000
80	A	212	ASP	-1	-0.762	-0.888	10.286	-25.144	-25.144	0.000	0.000	0.000	0.000
81	A	213	ARG	1	0.828	0.893	11.105	22.643	22.643	0.000	0.000	0.000	0.000
82	A	214	ALA	0	0.023	0.012	12.869	1.328	1.328	0.000	0.000	0.000	0.000
83	A	215	SER	0	0.002	-0.010	14.101	1.771	1.771	0.000	0.000	0.000	0.000
84	A	216	CYS	0	-0.044	-0.021	15.201	1.064	1.064	0.000	0.000	0.000	0.000
85	A	217	LEU	0	-0.014	0.000	17.575	0.821	0.821	0.000	0.000	0.000	0.000
86	A	218	PRO	0	-0.004	-0.006	19.186	0.656	0.656	0.000	0.000	0.000	0.000
87	A	219	ALA	0	0.039	0.013	22.212	0.495	0.495	0.000	0.000	0.000	0.000
88	A	220	MET	0	-0.034	-0.015	21.782	0.300	0.300	0.000	0.000	0.000	0.000
89	A	221	LEU	0	-0.030	-0.017	22.662	0.356	0.356	0.000	0.000	0.000	0.000
90	A	222	LEU	0	-0.024	-0.003	25.860	0.407	0.407	0.000	0.000	0.000	0.000
91	A	223	ASP	-1	-0.954	-0.968	27.676	-9.649	-9.649	0.000	0.000	0.000	0.000
92	A	224	PRO	0	0.006	0.019	28.811	0.307	0.307	0.000	0.000	0.000	0.000
93	A	225	PRO	0	0.035	0.021	31.778	-0.130	-0.130	0.000	0.000	0.000	0.000
94	A	226	PRO	0	-0.025	-0.022	33.444	0.104	0.104	0.000	0.000	0.000	0.000
95	A	227	GLY	0	-0.018	-0.006	35.450	0.218	0.218	0.000	0.000	0.000	0.000
96	A	228	SER	0	-0.069	-0.034	35.051	0.133	0.133	0.000	0.000	0.000	0.000
97	A	229	HIS	0	0.020	0.003	35.900	-0.303	-0.303	0.000	0.000	0.000	0.000
98	A	230	VAL	0	-0.019	-0.017	30.115	-0.033	-0.033	0.000	0.000	0.000	0.000
99	A	231	ILE	0	-0.007	0.009	31.180	0.107	0.107	0.000	0.000	0.000	0.000
100	A	232	ASP	-1	-0.828	-0.907	25.502	-12.081	-12.081	0.000	0.000	0.000	0.000
101	A	233	ALA	0	0.049	0.009	28.212	0.097	0.097	0.000	0.000	0.000	0.000
102	A	234	CYS	0	-0.087	-0.048	24.979	0.198	0.198	0.000	0.000	0.000	0.000
103	A	235	ALA	0	0.052	0.051	23.941	-0.506	-0.506	0.000	0.000	0.000	0.000
104	A	236	ALA	0	0.014	0.020	23.161	-0.492	-0.492	0.000	0.000	0.000	0.000
105	A	237	PRO	0	-0.068	-0.044	18.491	-0.376	-0.376	0.000	0.000	0.000	0.000
106	A	238	GLY	0	0.097	0.029	21.539	0.032	0.032	0.000	0.000	0.000	0.000
107	A	239	ASN	0	-0.067	-0.039	15.859	0.522	0.522	0.000	0.000	0.000	0.000
108	A	240	LYS	1	0.816	0.905	17.743	15.458	15.458	0.000	0.000	0.000	0.000
109	A	241	THR	0	0.071	0.007	21.700	0.176	0.176	0.000	0.000	0.000	0.000
110	A	242	SER	0	0.012	-0.006	21.910	0.213	0.213	0.000	0.000	0.000	0.000
111	A	243	HIS	0	-0.097	-0.034	20.496	0.269	0.269	0.000	0.000	0.000	0.000
112	A	244	LEU	0	0.045	0.011	23.393	0.275	0.275	0.000	0.000	0.000	0.000
113	A	245	ALA	0	0.042	0.018	26.737	0.319	0.319	0.000	0.000	0.000	0.000
114	A	246	ALA	0	-0.011	-0.004	25.357	0.323	0.323	0.000	0.000	0.000	0.000
115	A	247	LEU	0	-0.056	-0.018	25.387	0.211	0.211	0.000	0.000	0.000	0.000
116	A	248	LEU	0	0.033	0.016	28.823	0.273	0.273	0.000	0.000	0.000	0.000
117	A	249	LYS	1	0.916	0.962	30.604	10.257	10.257	0.000	0.000	0.000	0.000
118	A	250	ASN	0	0.016	-0.015	31.288	0.132	0.132	0.000	0.000	0.000	0.000
119	A	251	GLN	0	-0.019	0.001	33.119	0.353	0.353	0.000	0.000	0.000	0.000
120	A	252	GLY	0	0.066	0.040	35.259	-0.124	-0.124	0.000	0.000	0.000	0.000
121	A	253	LYS	1	0.796	0.883	35.267	8.106	8.106	0.000	0.000	0.000	0.000
122	A	254	ILE	0	0.009	0.001	28.503	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	255	PHE	0	0.023	0.017	32.403	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	256	ALA	0	-0.005	-0.010	28.500	-0.203	-0.203	0.000	0.000	0.000	0.000
125	A	257	PHE	0	0.047	0.019	29.462	0.206	0.206	0.000	0.000	0.000	0.000
126	A	258	ASP	-1	-0.819	-0.913	25.230	-12.163	-12.163	0.000	0.000	0.000	0.000
127	A	259	LEU	0	0.018	-0.002	27.992	0.363	0.363	0.000	0.000	0.000	0.000
128	A	260	ASP	-1	-0.878	-0.925	24.843	-11.864	-11.864	0.000	0.000	0.000	0.000
129	A	261	ALA	0	0.100	0.038	26.728	-0.234	-0.234	0.000	0.000	0.000	0.000
130	A	262	LYS	1	0.910	0.958	23.969	11.245	11.245	0.000	0.000	0.000	0.000
131	A	263	ARG	1	0.922	0.961	18.497	13.962	13.962	0.000	0.000	0.000	0.000
132	A	264	LEU	0	0.081	0.035	23.585	-0.235	-0.235	0.000	0.000	0.000	0.000
133	A	265	ALA	0	-0.003	0.006	26.552	0.075	0.075	0.000	0.000	0.000	0.000
134	A	266	SER	0	-0.059	-0.044	21.330	-0.214	-0.214	0.000	0.000	0.000	0.000
135	A	267	MET	0	-0.005	0.030	23.280	-0.297	-0.297	0.000	0.000	0.000	0.000
136	A	268	ALA	0	0.008	0.011	24.618	0.083	0.083	0.000	0.000	0.000	0.000
137	A	269	THR	0	-0.041	-0.025	23.953	0.191	0.191	0.000	0.000	0.000	0.000
138	A	270	LEU	0	-0.050	-0.022	20.101	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	271	LEU	0	0.021	-0.001	23.395	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	272	ALA	0	0.035	0.026	26.402	0.188	0.188	0.000	0.000	0.000	0.000
141	A	273	ARG	1	0.812	0.901	19.193	14.489	14.489	0.000	0.000	0.000	0.000
142	A	274	ALA	0	-0.014	-0.021	23.557	0.029	0.029	0.000	0.000	0.000	0.000
143	A	275	GLY	0	0.014	0.018	25.362	0.104	0.104	0.000	0.000	0.000	0.000
144	A	276	VAL	0	-0.044	-0.018	26.484	0.237	0.237	0.000	0.000	0.000	0.000
145	A	277	SER	0	-0.020	-0.020	29.481	0.163	0.163	0.000	0.000	0.000	0.000
146	A	278	CYS	0	-0.035	0.008	31.819	0.122	0.122	0.000	0.000	0.000	0.000
147	A	279	CYS	0	-0.083	-0.032	30.167	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	280	GLU	-1	-0.833	-0.899	32.226	-7.891	-7.891	0.000	0.000	0.000	0.000
149	A	281	LEU	0	-0.019	-0.018	28.373	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	282	ALA	0	0.001	-0.001	32.110	0.195	0.195	0.000	0.000	0.000	0.000
151	A	283	GLU	-1	-0.965	-0.984	31.827	-9.584	-9.584	0.000	0.000	0.000	0.000
152	A	284	GLU	-1	-0.924	-0.968	32.959	-7.885	-7.885	0.000	0.000	0.000	0.000
153	A	285	ASP	-1	-0.867	-0.939	32.730	-9.270	-9.270	0.000	0.000	0.000	0.000
154	A	286	PHE	0	0.013	0.005	31.495	0.208	0.208	0.000	0.000	0.000	0.000
155	A	287	LEU	0	-0.037	-0.036	33.472	0.152	0.152	0.000	0.000	0.000	0.000
156	A	288	ALA	0	-0.030	-0.007	35.934	0.251	0.251	0.000	0.000	0.000	0.000
157	A	289	VAL	0	-0.039	0.004	34.802	0.238	0.238	0.000	0.000	0.000	0.000
158	A	290	SER	0	0.018	0.011	37.917	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	291	PRO	0	0.037	0.013	39.291	0.032	0.032	0.000	0.000	0.000	0.000
160	A	292	SER	0	-0.035	-0.024	41.055	0.117	0.117	0.000	0.000	0.000	0.000
161	A	293	ASP	-1	-0.815	-0.881	41.833	-7.105	-7.105	0.000	0.000	0.000	0.000
162	A	294	PRO	0	0.014	-0.007	43.360	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	295	ARG	1	0.835	0.915	39.859	7.584	7.584	0.000	0.000	0.000	0.000
164	A	296	TYR	0	0.031	0.006	37.800	-0.152	-0.152	0.000	0.000	0.000	0.000
165	A	297	HIS	1	0.866	0.937	40.342	6.878	6.878	0.000	0.000	0.000	0.000
166	A	298	GLU	-1	-0.910	-0.956	41.067	-7.011	-7.011	0.000	0.000	0.000	0.000
167	A	299	VAL	0	-0.029	-0.005	35.193	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	300	HIS	0	0.037	0.025	37.232	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	301	TYR	0	0.021	0.008	31.813	0.031	0.031	0.000	0.000	0.000	0.000
170	A	302	ILE	0	0.013	0.006	30.383	0.017	0.017	0.000	0.000	0.000	0.000
171	A	303	LEU	0	0.006	0.006	23.361	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	304	LEU	0	-0.003	0.001	26.432	0.166	0.166	0.000	0.000	0.000	0.000
173	A	305	ASP	-1	-0.761	-0.849	19.926	-15.055	-15.055	0.000	0.000	0.000	0.000
174	A	306	PRO	0	0.031	0.022	22.357	-0.151	-0.151	0.000	0.000	0.000	0.000
175	A	307	SER	0	-0.005	-0.008	21.351	-0.671	-0.671	0.000	0.000	0.000	0.000
176	A	308	CYS	0	-0.035	-0.007	19.328	0.194	0.194	0.000	0.000	0.000	0.000
177	A	309	SER	0	-0.049	-0.056	19.050	-0.796	-0.796	0.000	0.000	0.000	0.000
178	A	310	GLY	-1	-0.851	-0.917	16.152	-14.817	-14.817	0.000	0.000	0.000	0.000
179	A	329	VAL	0	-0.009	-0.011	19.643	0.143	0.143	0.000	0.000	0.000	0.000
180	A	330	ARG	1	0.851	0.927	17.993	15.161	15.161	0.000	0.000	0.000	0.000
181	A	331	LEU	0	0.004	0.008	22.252	0.307	0.307	0.000	0.000	0.000	0.000
182	A	332	HIS	1	0.865	0.891	24.538	10.508	10.508	0.000	0.000	0.000	0.000
183	A	333	ALA	0	-0.003	0.014	27.722	0.277	0.277	0.000	0.000	0.000	0.000
184	A	334	LEU	0	-0.050	0.001	22.330	0.183	0.183	0.000	0.000	0.000	0.000
185	A	335	ALA	0	0.086	0.048	26.410	0.131	0.131	0.000	0.000	0.000	0.000
186	A	336	GLY	0	0.008	0.003	27.823	0.269	0.269	0.000	0.000	0.000	0.000
187	A	337	PHE	0	-0.061	-0.036	27.518	0.287	0.287	0.000	0.000	0.000	0.000
188	A	338	GLN	0	0.006	-0.025	23.830	0.306	0.306	0.000	0.000	0.000	0.000
189	A	339	GLN	0	0.012	0.014	28.645	0.327	0.327	0.000	0.000	0.000	0.000
190	A	340	ARG	1	0.940	0.981	31.876	9.299	9.299	0.000	0.000	0.000	0.000
191	A	341	ALA	0	0.030	0.015	29.792	0.201	0.201	0.000	0.000	0.000	0.000
192	A	342	LEU	0	0.007	-0.006	29.274	0.085	0.085	0.000	0.000	0.000	0.000
193	A	343	CYS	0	-0.032	-0.017	31.807	0.228	0.228	0.000	0.000	0.000	0.000
194	A	344	HIS	0	-0.021	-0.007	34.815	0.208	0.208	0.000	0.000	0.000	0.000
195	A	345	ALA	0	0.016	0.007	32.409	0.173	0.173	0.000	0.000	0.000	0.000
196	A	346	LEU	0	-0.034	-0.015	33.907	0.095	0.095	0.000	0.000	0.000	0.000
197	A	347	THR	0	-0.058	-0.039	36.487	0.270	0.270	0.000	0.000	0.000	0.000
198	A	348	PHE	0	-0.019	-0.006	36.566	0.206	0.206	0.000	0.000	0.000	0.000
199	A	349	PRO	0	0.004	0.007	39.474	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	350	SER	0	-0.051	-0.041	40.943	0.132	0.132	0.000	0.000	0.000	0.000
201	A	351	LEU	0	-0.048	0.005	34.214	-0.070	-0.070	0.000	0.000	0.000	0.000
202	A	352	GLN	0	-0.045	-0.025	36.828	0.345	0.345	0.000	0.000	0.000	0.000
203	A	353	ARG	1	0.793	0.884	30.231	9.640	9.640	0.000	0.000	0.000	0.000
204	A	354	LEU	0	0.030	0.017	29.528	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	355	VAL	0	-0.043	-0.017	24.628	-0.153	-0.153	0.000	0.000	0.000	0.000
206	A	356	TYR	0	0.001	-0.010	24.801	0.045	0.045	0.000	0.000	0.000	0.000
207	A	357	SER	0	-0.034	-0.061	20.256	-0.124	-0.124	0.000	0.000	0.000	0.000
208	A	358	THR	0	0.042	0.009	19.845	-0.090	-0.090	0.000	0.000	0.000	0.000
209	A	359	CYS	0	-0.028	-0.028	14.285	-0.365	-0.365	0.000	0.000	0.000	0.000
210	A	360	SER	0	-0.004	-0.024	15.609	-0.868	-0.868	0.000	0.000	0.000	0.000
211	A	361	LEU	0	0.009	0.010	13.472	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	362	CYS	0	-0.025	-0.012	17.876	0.463	0.463	0.000	0.000	0.000	0.000
213	A	363	GLN	0	0.012	-0.013	21.259	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	364	GLU	-1	-0.774	-0.877	24.405	-10.649	-10.649	0.000	0.000	0.000	0.000
215	A	365	GLU	-1	-0.691	-0.800	21.314	-13.492	-13.492	0.000	0.000	0.000	0.000
216	A	366	ASN	0	-0.012	0.008	19.928	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	367	GLU	-1	-0.691	-0.821	23.526	-12.563	-12.563	0.000	0.000	0.000	0.000
218	A	368	ASP	-1	-0.823	-0.884	27.007	-10.125	-10.125	0.000	0.000	0.000	0.000
219	A	369	VAL	0	0.015	0.007	27.626	0.403	0.403	0.000	0.000	0.000	0.000
220	A	370	VAL	0	0.020	0.004	27.320	0.313	0.313	0.000	0.000	0.000	0.000
221	A	371	ARG	1	0.772	0.862	30.180	9.774	9.774	0.000	0.000	0.000	0.000
222	A	372	ASP	-1	-0.826	-0.898	32.823	-8.850	-8.850	0.000	0.000	0.000	0.000
223	A	373	ALA	0	0.032	0.019	32.919	0.286	0.286	0.000	0.000	0.000	0.000
224	A	374	LEU	0	-0.038	-0.021	32.706	0.233	0.233	0.000	0.000	0.000	0.000
225	A	375	GLN	0	-0.059	-0.036	36.095	0.264	0.264	0.000	0.000	0.000	0.000
226	A	376	GLN	0	-0.065	-0.026	37.647	0.386	0.386	0.000	0.000	0.000	0.000
227	A	377	ASN	0	-0.032	-0.017	40.049	0.370	0.370	0.000	0.000	0.000	0.000
228	A	378	PRO	0	0.017	0.006	40.846	-0.089	-0.089	0.000	0.000	0.000	0.000
229	A	379	GLY	0	-0.021	-0.008	40.911	0.172	0.172	0.000	0.000	0.000	0.000
230	A	380	ALA	0	0.011	0.020	41.355	0.068	0.068	0.000	0.000	0.000	0.000
231	A	381	PHE	0	0.014	-0.001	36.323	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	382	ARG	1	0.851	0.923	34.794	8.716	8.716	0.000	0.000	0.000	0.000
233	A	383	LEU	0	0.005	-0.001	29.235	-0.190	-0.190	0.000	0.000	0.000	0.000
234	A	384	ALA	0	-0.016	-0.008	30.985	0.280	0.280	0.000	0.000	0.000	0.000
235	A	385	PRO	0	-0.010	-0.008	29.337	-0.343	-0.343	0.000	0.000	0.000	0.000
236	A	386	ALA	0	0.029	0.024	24.828	-0.038	-0.038	0.000	0.000	0.000	0.000
237	A	387	LEU	0	0.030	0.003	21.041	-0.206	-0.206	0.000	0.000	0.000	0.000
238	A	388	PRO	0	0.051	0.015	23.807	-0.478	-0.478	0.000	0.000	0.000	0.000
239	A	389	ALA	0	-0.006	0.008	23.176	-0.077	-0.077	0.000	0.000	0.000	0.000
240	A	390	TRP	0	-0.017	-0.018	14.995	-0.995	-0.995	0.000	0.000	0.000	0.000
241	A	391	PRO	0	0.011	0.007	18.350	0.406	0.406	0.000	0.000	0.000	0.000
242	A	392	HIS	0	0.003	0.023	15.382	-0.321	-0.321	0.000	0.000	0.000	0.000
243	A	393	ARG	1	0.808	0.895	19.076	12.459	12.459	0.000	0.000	0.000	0.000
244	A	394	GLY	0	0.016	0.013	21.434	-0.519	-0.519	0.000	0.000	0.000	0.000
245	A	395	LEU	0	-0.034	-0.028	21.934	0.140	0.140	0.000	0.000	0.000	0.000
246	A	396	SER	0	-0.012	-0.037	25.036	0.178	0.178	0.000	0.000	0.000	0.000
247	A	397	THR	0	-0.063	-0.034	27.386	0.267	0.267	0.000	0.000	0.000	0.000
248	A	398	PHE	0	-0.004	-0.006	29.340	0.319	0.319	0.000	0.000	0.000	0.000
249	A	399	PRO	0	0.005	-0.009	31.934	-0.234	-0.234	0.000	0.000	0.000	0.000
250	A	400	GLY	0	0.049	0.033	31.932	0.132	0.132	0.000	0.000	0.000	0.000
251	A	401	ALA	0	0.020	0.022	27.945	-0.198	-0.198	0.000	0.000	0.000	0.000
252	A	402	GLU	-1	-0.800	-0.884	26.388	-10.705	-10.705	0.000	0.000	0.000	0.000
253	A	403	HIS	0	-0.020	-0.006	26.397	-0.543	-0.543	0.000	0.000	0.000	0.000
254	A	404	CYS	0	-0.046	-0.007	24.381	-0.072	-0.072	0.000	0.000	0.000	0.000
255	A	405	LEU	0	-0.048	-0.020	19.983	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	406	ARG	1	0.737	0.834	17.706	14.411	14.411	0.000	0.000	0.000	0.000
257	A	407	ALA	0	0.007	0.006	13.933	-0.110	-0.110	0.000	0.000	0.000	0.000
258	A	408	SER	0	0.013	-0.012	11.268	0.184	0.184	0.000	0.000	0.000	0.000
259	A	409	PRO	0	-0.006	0.002	5.663	-0.656	-0.656	0.000	0.000	0.000	0.000
260	A	410	GLU	-1	-0.875	-0.944	7.720	-30.156	-30.156	0.000	0.000	0.000	0.000
261	A	411	THR	0	-0.049	-0.030	9.755	0.035	0.035	0.000	0.000	0.000	0.000
262	A	412	THR	0	0.003	-0.006	11.623	1.012	1.012	0.000	0.000	0.000	0.000
263	A	413	LEU	0	-0.045	-0.009	7.105	-0.209	-0.209	0.000	0.000	0.000	0.000
264	A	414	SER	0	-0.003	-0.016	8.924	0.003	0.003	0.000	0.000	0.000	0.000
265	A	415	SER	0	-0.002	-0.029	8.775	-1.835	-1.835	0.000	0.000	0.000	0.000
266	A	416	GLY	0	-0.005	0.007	10.335	0.708	0.708	0.000	0.000	0.000	0.000
267	A	417	PHE	0	-0.037	-0.019	12.605	0.231	0.231	0.000	0.000	0.000	0.000
268	A	418	PHE	0	0.038	0.023	15.837	0.208	0.208	0.000	0.000	0.000	0.000
269	A	419	VAL	0	-0.002	-0.008	19.510	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	420	ALA	0	0.023	0.020	22.148	0.122	0.122	0.000	0.000	0.000	0.000
271	A	421	VAL	0	0.014	0.008	25.885	0.018	0.018	0.000	0.000	0.000	0.000
272	A	422	ILE	0	0.005	0.004	28.406	0.172	0.172	0.000	0.000	0.000	0.000
273	A	423	GLU	-1	-0.794	-0.878	31.940	-9.187	-9.187	0.000	0.000	0.000	0.000
274	A	424	ARG	1	0.904	0.957	35.086	7.632	7.632	0.000	0.000	0.000	0.000
275	A	425	VAL	-1	-0.969	-0.970	38.738	-7.440	-7.440	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:GLN)