FMO DATABASE

FMODB ID: N8N3Q

Calculation Name: 3GYQ-B-Xray547

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine

Ligand 3-letter code: SAM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GYQ

Chain ID: B

ChEMBL ID:

UniProt ID: P18644

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3122775.458469
FMO2-HF: Nuclear repulsion	3025190.12904
FMO2-HF: Total energy	-97585.329429
FMO2-MP2: Total energy	-97871.472393

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-27.689	-23.177	7.308	-6.112	-5.708	-0.056

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.919

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	10	PRO	0	0.044	0.025	3.859	2.521	4.004	-0.009	-0.631	-0.843	-0.001
50	A	57	ASP	-1	-0.787	-0.903	3.789	-36.434	-36.340	0.001	-0.025	-0.071	0.000
70	A	77	ARG	1	0.842	0.935	3.835	41.320	41.505	0.000	-0.034	-0.150	0.000
71	A	78	LEU	0	-0.004	0.001	2.436	2.240	3.021	0.761	-0.489	-1.053	-0.003
72	A	79	ILE	0	-0.021	-0.013	2.170	-23.576	-21.871	6.555	-4.856	-3.404	-0.052
73	A	80	ASP	-1	-0.739	-0.847	4.101	-31.169	-30.914	0.001	-0.074	-0.183	0.000
74	A	81	SER	0	-0.011	-0.018	4.813	4.538	4.547	-0.001	-0.003	-0.004	0.000
4	A	11	SER	0	0.002	0.010	5.771	5.254	5.254	0.000	0.000	0.000	0.000
5	A	12	ASP	-1	-0.853	-0.914	9.052	-26.671	-26.671	0.000	0.000	0.000	0.000
6	A	13	PRO	0	-0.014	-0.023	11.891	1.359	1.359	0.000	0.000	0.000	0.000
7	A	14	ALA	0	0.031	0.003	9.535	-2.811	-2.811	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.008	-0.018	11.104	1.608	1.608	0.000	0.000	0.000	0.000
9	A	16	GLN	0	-0.016	-0.001	8.688	3.224	3.224	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.878	0.932	10.755	18.300	18.300	0.000	0.000	0.000	0.000
11	A	18	ILE	0	0.042	0.019	14.120	1.327	1.327	0.000	0.000	0.000	0.000
12	A	19	ILE	0	0.061	0.042	9.707	1.313	1.313	0.000	0.000	0.000	0.000
13	A	20	ASP	-1	-0.833	-0.902	14.314	-16.094	-16.094	0.000	0.000	0.000	0.000
14	A	21	VAL	0	-0.089	-0.049	16.589	1.237	1.237	0.000	0.000	0.000	0.000
15	A	22	THR	0	-0.047	-0.034	16.865	0.752	0.752	0.000	0.000	0.000	0.000
16	A	23	LYS	1	0.957	1.008	17.179	16.198	16.198	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.017	-0.012	18.807	0.808	0.808	0.000	0.000	0.000	0.000
18	A	25	SER	0	-0.015	0.001	21.850	0.060	0.060	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.890	0.947	22.323	12.821	12.821	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.049	0.005	25.287	0.080	0.080	0.000	0.000	0.000	0.000
21	A	28	ASN	0	-0.068	-0.026	22.760	0.451	0.451	0.000	0.000	0.000	0.000
22	A	29	ILE	0	0.107	0.058	24.608	-0.222	-0.222	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.957	0.970	24.458	11.283	11.283	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.020	0.000	19.488	-0.294	-0.294	0.000	0.000	0.000	0.000
25	A	32	THR	0	0.007	-0.009	20.769	0.090	0.090	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.042	-0.013	14.459	-0.841	-0.841	0.000	0.000	0.000	0.000
27	A	34	ILE	0	-0.019	0.000	17.387	0.903	0.903	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.900	-0.982	16.578	-17.276	-17.276	0.000	0.000	0.000	0.000
29	A	36	ASP	-1	-0.863	-0.940	16.769	-14.813	-14.813	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.023	-0.002	16.329	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.813	-0.913	17.466	-13.399	-13.399	0.000	0.000	0.000	0.000
32	A	39	PRO	0	0.000	0.010	20.094	0.418	0.418	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.032	0.017	14.637	0.173	0.173	0.000	0.000	0.000	0.000
34	A	41	MET	0	0.015	0.022	18.674	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	42	HIS	1	0.873	0.932	20.447	12.825	12.825	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.002	-0.013	20.976	0.635	0.635	0.000	0.000	0.000	0.000
37	A	44	ILE	0	-0.031	-0.023	16.803	0.274	0.274	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.016	-0.003	21.444	0.331	0.331	0.000	0.000	0.000	0.000
39	A	46	ALA	0	-0.028	0.002	24.683	0.484	0.484	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.014	0.002	24.838	0.345	0.345	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.060	-0.031	21.163	0.030	0.030	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.897	-0.952	21.028	-13.940	-13.940	0.000	0.000	0.000	0.000
43	A	50	PHE	0	0.019	-0.008	15.605	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.057	-0.015	14.446	0.435	0.435	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.819	-0.904	8.840	-34.376	-34.376	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.004	0.001	10.789	1.231	1.231	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.041	-0.061	6.663	-2.334	-2.334	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.039	0.010	7.014	3.692	3.692	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.042	-0.007	6.212	-3.894	-3.894	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.024	-0.008	5.829	2.459	2.459	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.051	-0.049	8.975	3.283	3.283	0.000	0.000	0.000	0.000
53	A	60	PRO	0	-0.006	0.012	9.590	-2.152	-2.152	0.000	0.000	0.000	0.000
54	A	61	PHE	0	0.011	0.005	8.885	0.241	0.241	0.000	0.000	0.000	0.000
55	A	62	PRO	0	0.034	0.011	11.004	0.590	0.590	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.015	0.001	14.524	-0.725	-0.725	0.000	0.000	0.000	0.000
57	A	64	GLU	-1	-0.864	-0.943	15.815	-14.194	-14.194	0.000	0.000	0.000	0.000
58	A	65	LEU	0	0.045	0.014	13.583	0.127	0.127	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.037	-0.011	10.147	-0.607	-0.607	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.885	-0.935	13.498	-18.448	-18.448	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.016	-0.009	16.724	0.392	0.392	0.000	0.000	0.000	0.000
62	A	69	CYS	0	-0.056	-0.037	13.522	0.365	0.365	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.018	0.010	15.229	0.248	0.248	0.000	0.000	0.000	0.000
64	A	71	ARG	1	0.884	0.931	15.902	14.516	14.516	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.002	0.010	18.407	1.084	1.084	0.000	0.000	0.000	0.000
66	A	73	ASN	0	-0.048	-0.016	16.767	-0.126	-0.126	0.000	0.000	0.000	0.000
67	A	74	ILE	0	-0.008	0.004	13.457	-0.380	-0.380	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.000	0.003	10.807	-1.349	-1.349	0.000	0.000	0.000	0.000
69	A	76	VAL	0	0.046	0.018	8.045	0.606	0.606	0.000	0.000	0.000	0.000
75	A	82	SER	0	-0.081	-0.051	8.451	2.856	2.856	0.000	0.000	0.000	0.000
76	A	83	ILE	0	0.041	0.015	7.765	2.112	2.112	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.047	-0.033	7.739	2.059	2.059	0.000	0.000	0.000	0.000
78	A	85	ASN	0	-0.024	-0.027	10.245	1.699	1.699	0.000	0.000	0.000	0.000
79	A	86	GLN	0	-0.045	-0.001	12.734	1.769	1.769	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.039	-0.011	11.420	1.278	1.278	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.056	-0.032	12.227	0.786	0.786	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.992	1.003	16.923	16.028	16.028	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.013	0.010	19.533	0.195	0.195	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.906	-0.946	20.501	-13.071	-13.071	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.865	0.914	18.177	13.505	13.505	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.932	0.961	14.096	16.268	16.268	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.103	0.081	14.447	0.525	0.525	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.821	0.903	10.515	23.771	23.771	0.000	0.000	0.000	0.000
89	A	96	THR	0	-0.021	-0.025	10.839	-1.991	-1.991	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.023	0.008	9.690	1.481	1.481	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.041	0.022	12.037	-2.064	-2.064	0.000	0.000	0.000	0.000
92	A	99	ILE	0	-0.024	-0.003	13.462	1.335	1.335	0.000	0.000	0.000	0.000
93	A	100	ALA	0	0.048	0.031	15.703	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.867	0.924	18.987	15.080	15.080	0.000	0.000	0.000	0.000
95	A	102	VAL	0	-0.036	-0.016	21.952	0.070	0.070	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.006	0.002	24.716	0.212	0.212	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.755	0.841	27.303	9.750	9.750	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.030	0.004	30.928	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	106	ALA	0	0.011	0.025	33.026	0.007	0.007	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.934	0.949	34.488	8.856	8.856	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.110	0.050	37.968	-0.184	-0.184	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.026	0.021	39.914	0.011	0.011	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.767	-0.841	34.381	-9.161	-9.161	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.008	0.000	36.079	-0.175	-0.175	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.005	0.010	38.214	0.014	0.014	0.000	0.000	0.000	0.000
106	A	113	SER	0	-0.051	-0.029	37.233	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.827	0.921	30.831	9.480	9.480	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.849	0.916	37.128	8.505	8.505	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.107	0.054	38.035	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.755	-0.834	40.399	-7.196	-7.196	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.037	-0.007	40.061	-0.303	-0.303	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.005	0.009	38.951	0.159	0.159	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.010	-0.003	41.013	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.030	-0.017	39.133	0.051	0.051	0.000	0.000	0.000	0.000
115	A	122	ASP	-1	-0.711	-0.849	43.286	-6.573	-6.573	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.079	0.036	45.671	0.066	0.066	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.048	-0.019	40.471	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.823	0.894	40.901	6.820	6.820	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.070	-0.017	38.426	-0.235	-0.235	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.044	0.001	33.824	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	128	GLY	0	-0.023	-0.004	34.124	-0.238	-0.238	0.000	0.000	0.000	0.000
122	A	129	ASN	0	0.046	0.021	35.121	-0.206	-0.206	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.043	0.028	34.903	-0.104	-0.104	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.032	0.011	32.097	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	132	ALA	0	-0.029	-0.022	32.125	-0.231	-0.231	0.000	0.000	0.000	0.000
126	A	133	ILE	0	0.067	0.044	34.126	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	134	VAL	0	-0.010	0.014	30.106	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.900	0.949	28.295	10.388	10.388	0.000	0.000	0.000	0.000
129	A	136	THR	0	-0.026	-0.018	31.369	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	137	SER	0	0.027	-0.010	34.509	0.179	0.179	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.059	-0.021	27.492	-0.050	-0.050	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.063	-0.033	31.499	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.021	-0.006	32.470	0.023	0.023	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.020	0.022	34.541	0.222	0.222	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.006	0.011	35.647	0.158	0.158	0.000	0.000	0.000	0.000
136	A	143	SER	0	-0.030	-0.017	35.383	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.008	-0.027	35.337	-0.345	-0.345	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.046	-0.004	34.756	0.151	0.151	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.026	0.012	37.902	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.063	-0.030	36.292	0.061	0.061	0.000	0.000	0.000	0.000
141	A	148	VAL	0	0.043	0.026	40.714	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.825	-0.914	44.121	-6.748	-6.748	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.034	0.018	39.161	0.042	0.042	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.859	-0.929	40.219	-7.395	-7.395	0.000	0.000	0.000	0.000
145	A	152	ILE	0	-0.072	-0.030	34.829	-0.195	-0.195	0.000	0.000	0.000	0.000
146	A	153	THR	0	0.029	0.012	36.546	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.011	-0.011	31.401	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.038	0.021	29.734	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.000	0.000	27.051	-0.265	-0.265	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.806	-0.888	28.092	-9.964	-9.964	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.970	0.973	23.258	12.282	12.282	0.000	0.000	0.000	0.000
152	A	159	ARG	1	0.862	0.930	27.288	8.799	8.799	0.000	0.000	0.000	0.000
153	A	160	LEU	0	0.058	0.041	29.956	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	161	GLN	0	0.040	0.036	22.627	0.110	0.110	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.937	0.974	23.965	11.841	11.841	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.004	0.005	26.466	-0.095	-0.095	0.000	0.000	0.000	0.000
157	A	164	SER	0	-0.002	-0.015	27.976	0.261	0.261	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.883	0.939	23.764	11.963	11.963	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.024	0.011	22.767	-0.405	-0.405	0.000	0.000	0.000	0.000
160	A	167	TYR	0	0.015	-0.001	23.814	-0.217	-0.217	0.000	0.000	0.000	0.000
161	A	168	VAL	0	-0.022	-0.010	26.188	0.248	0.248	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.013	-0.013	23.754	0.240	0.240	0.000	0.000	0.000	0.000
163	A	170	SER	0	0.003	-0.007	25.315	-0.251	-0.251	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.016	0.002	27.351	0.110	0.110	0.000	0.000	0.000	0.000
165	A	172	PRO	0	-0.018	-0.005	31.125	-0.114	-0.114	0.000	0.000	0.000	0.000
166	A	173	VAL	0	0.019	0.008	32.405	0.228	0.228	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.030	-0.013	34.767	-0.119	-0.119	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.048	-0.020	35.590	0.058	0.058	0.000	0.000	0.000	0.000
169	A	176	SER	0	-0.017	-0.025	39.230	0.011	0.011	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.036	0.020	42.954	0.040	0.040	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.867	0.919	46.609	6.309	6.309	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.853	-0.935	48.868	-6.226	-6.226	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.922	-0.954	45.432	-6.962	-6.962	0.000	0.000	0.000	0.000
174	A	181	ALA	0	-0.006	-0.001	45.445	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	182	ILE	0	0.004	0.009	46.674	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	183	ALA	0	-0.031	-0.016	49.762	0.061	0.061	0.000	0.000	0.000	0.000
177	A	184	PHE	0	0.005	-0.006	42.502	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.004	-0.012	45.925	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.871	0.917	48.127	6.007	6.007	0.000	0.000	0.000	0.000
180	A	187	ASP	-1	-0.837	-0.889	50.127	-6.040	-6.040	0.000	0.000	0.000	0.000
181	A	188	SER	0	-0.110	-0.058	45.963	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	189	GLY	0	-0.020	-0.004	48.225	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	190	MET	0	-0.064	-0.023	44.096	-0.099	-0.099	0.000	0.000	0.000	0.000
184	A	191	GLN	0	0.052	0.027	48.941	0.021	0.021	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.025	-0.013	48.753	-0.163	-0.163	0.000	0.000	0.000	0.000
186	A	193	MET	0	0.015	0.017	49.424	0.158	0.158	0.000	0.000	0.000	0.000
187	A	194	THR	0	0.022	0.022	49.582	-0.204	-0.204	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.056	-0.024	46.765	0.068	0.068	0.000	0.000	0.000	0.000
189	A	196	LYS	0	0.025	0.023	50.327	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.017	-0.023	52.673	0.036	0.036	0.000	0.000	0.000	0.000
191	A	198	ASP	-1	-0.927	-0.963	54.050	-5.543	-5.543	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.005	0.015	55.701	0.078	0.078	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.890	-0.942	56.704	-5.345	-5.345	0.000	0.000	0.000	0.000
194	A	201	ILE	0	-0.042	-0.010	54.821	0.048	0.048	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.007	0.011	54.586	-0.141	-0.141	0.000	0.000	0.000	0.000
196	A	203	VAL	0	0.015	-0.011	48.106	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	204	LYS	1	0.780	0.856	48.418	6.434	6.434	0.000	0.000	0.000	0.000
198	A	205	GLU	-1	-0.835	-0.917	51.601	-5.672	-5.672	0.000	0.000	0.000	0.000
199	A	206	LEU	0	-0.042	-0.018	47.292	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	207	GLY	0	0.044	0.031	48.166	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.899	-0.948	49.162	-6.030	-6.030	0.000	0.000	0.000	0.000
202	A	209	ASN	0	-0.055	-0.037	50.533	0.014	0.014	0.000	0.000	0.000	0.000
203	A	210	PRO	0	-0.038	-0.029	49.837	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.878	-0.921	49.280	-6.234	-6.234	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.786	0.881	40.015	7.524	7.524	0.000	0.000	0.000	0.000
206	A	213	LEU	0	0.019	0.004	45.800	0.099	0.099	0.000	0.000	0.000	0.000
207	A	214	ALA	0	-0.022	-0.012	44.787	-0.227	-0.227	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.003	0.002	42.937	0.139	0.139	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.004	-0.001	44.525	-0.210	-0.210	0.000	0.000	0.000	0.000
210	A	217	PHE	0	0.020	0.005	43.523	0.072	0.072	0.000	0.000	0.000	0.000
211	A	218	GLY	0	0.065	0.030	46.315	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	219	SER	0	-0.126	-0.094	45.559	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	220	GLU	-1	-0.870	-0.905	46.624	-6.492	-6.492	0.000	0.000	0.000	0.000
214	A	221	LYS	1	0.897	0.953	50.185	5.725	5.725	0.000	0.000	0.000	0.000
215	A	222	GLY	0	0.025	0.002	52.460	0.104	0.104	0.000	0.000	0.000	0.000
216	A	223	GLY	0	-0.020	0.013	50.531	0.032	0.032	0.000	0.000	0.000	0.000
217	A	224	PRO	0	-0.004	-0.016	49.012	-0.042	-0.042	0.000	0.000	0.000	0.000
218	A	225	SER	0	-0.017	-0.012	50.598	0.131	0.131	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.835	-0.929	53.044	-5.614	-5.614	0.000	0.000	0.000	0.000
220	A	227	LEU	0	-0.071	-0.038	54.347	0.051	0.051	0.000	0.000	0.000	0.000
221	A	228	PHE	0	-0.028	-0.035	47.773	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	229	GLU	-1	-0.886	-0.946	53.730	-5.681	-5.681	0.000	0.000	0.000	0.000
223	A	230	GLU	-1	-0.972	-0.979	56.799	-5.249	-5.249	0.000	0.000	0.000	0.000
224	A	231	ALA	0	-0.064	-0.028	53.108	0.005	0.005	0.000	0.000	0.000	0.000
225	A	232	SER	0	-0.064	-0.037	53.809	-0.107	-0.107	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.024	-0.006	54.175	0.094	0.094	0.000	0.000	0.000	0.000
227	A	234	ALA	0	0.013	-0.006	54.999	0.106	0.106	0.000	0.000	0.000	0.000
228	A	235	SER	0	0.021	0.026	54.276	-0.139	-0.139	0.000	0.000	0.000	0.000
229	A	236	VAL	0	-0.021	-0.019	50.932	0.028	0.028	0.000	0.000	0.000	0.000
230	A	237	SER	0	0.008	0.009	52.460	-0.116	-0.116	0.000	0.000	0.000	0.000
231	A	238	ILE	0	-0.037	-0.025	47.211	-0.076	-0.076	0.000	0.000	0.000	0.000
232	A	239	PRO	0	0.001	0.001	51.478	0.050	0.050	0.000	0.000	0.000	0.000
233	A	240	MET	0	-0.064	-0.016	51.508	-0.196	-0.196	0.000	0.000	0.000	0.000
234	A	241	MET	0	-0.039	-0.018	53.852	0.056	0.056	0.000	0.000	0.000	0.000
235	A	242	SER	0	-0.032	-0.024	56.282	0.151	0.151	0.000	0.000	0.000	0.000
236	A	243	GLN	0	-0.009	-0.031	54.605	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	244	THR	0	-0.007	0.005	57.343	0.027	0.027	0.000	0.000	0.000	0.000
238	A	245	GLU	-1	-0.875	-0.923	52.692	-5.714	-5.714	0.000	0.000	0.000	0.000
239	A	246	SER	0	0.017	-0.015	50.160	0.045	0.045	0.000	0.000	0.000	0.000
240	A	247	LEU	0	0.003	0.009	45.843	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	248	ASN	0	-0.012	0.006	40.959	-0.043	-0.043	0.000	0.000	0.000	0.000
242	A	249	VAL	0	0.102	0.061	41.683	-0.061	-0.061	0.000	0.000	0.000	0.000
243	A	250	SER	0	-0.036	-0.037	38.197	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	251	VAL	0	-0.013	-0.012	40.129	-0.099	-0.099	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.003	-0.012	41.786	0.080	0.080	0.000	0.000	0.000	0.000
246	A	253	LEU	0	0.013	0.012	38.305	0.045	0.045	0.000	0.000	0.000	0.000
247	A	254	GLY	0	-0.010	-0.009	39.648	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	255	ILE	0	-0.008	-0.009	40.519	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.029	0.012	43.996	0.040	0.040	0.000	0.000	0.000	0.000
250	A	257	LEU	0	-0.016	-0.016	38.175	0.017	0.017	0.000	0.000	0.000	0.000
251	A	258	HIS	0	-0.043	-0.006	41.387	-0.218	-0.218	0.000	0.000	0.000	0.000
252	A	259	GLU	-1	-0.810	-0.894	42.220	-6.713	-6.713	0.000	0.000	0.000	0.000
253	A	260	ARG	1	0.758	0.845	43.252	6.991	6.991	0.000	0.000	0.000	0.000
254	A	261	ILE	0	-0.001	0.011	37.376	-0.126	-0.126	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.879	-0.954	40.765	-7.479	-7.479	0.000	0.000	0.000	0.000
256	A	263	ARG	1	0.815	0.919	43.038	6.539	6.539	0.000	0.000	0.000	0.000
257	A	264	ASN	0	0.002	-0.010	38.826	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.057	-0.022	36.418	-0.255	-0.255	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.017	-0.004	39.314	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	267	ALA	0	-0.027	-0.004	40.765	0.063	0.063	0.000	0.000	0.000	0.000
261	A	268	ASN	-1	-0.918	-0.946	36.040	-8.537	-8.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)