FMO DATABASE

FMODB ID: 3M71L

Calculation Name: 2CYC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CYC

Chain ID: A

ChEMBL ID:

UniProt ID: O58739

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	371
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6532414.596304
FMO2-HF: Nuclear repulsion	6382909.298042
FMO2-HF: Total energy	-149505.298262
FMO2-MP2: Total energy	-149942.867443

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.
-93.266	-84.186	14.426	-7.678	-15.827	-0.084

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 : 0.772 / q_NPA : 0.902

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	ILE	0	0.013	0.008	3.480	-2.301	-0.461	0.029	-0.871	-0.998	-0.003
5	A	5	GLU	-1	-0.890	-0.959	2.431	-73.006	-67.350	4.625	-4.498	-5.783	-0.063
6	A	6	ARG	1	0.871	0.922	2.171	45.914	47.310	3.401	-1.221	-3.576	-0.004
7	A	7	ILE	0	-0.001	0.002	4.171	3.757	3.612	0.023	0.310	-0.189	0.000
9	A	9	LEU	0	-0.024	-0.006	2.378	1.071	1.546	1.508	-0.348	-1.635	-0.004
63	A	63	LYS	1	0.845	0.928	3.049	23.077	23.490	0.036	-0.080	-0.368	0.000
64	A	64	ALA	0	0.012	0.009	2.526	-9.336	-8.762	4.815	-2.394	-2.994	-0.009
65	A	65	GLY	0	-0.019	-0.002	4.000	-3.006	-4.135	-0.011	1.424	-0.284	-0.001
4	A	4	GLU	-1	-0.919	-0.963	5.777	-23.163	-23.163	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.030	0.014	7.004	4.231	4.231	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.021	-0.001	6.362	2.386	2.386	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.010	-0.018	9.428	1.918	1.918	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.783	0.905	7.674	24.794	24.794	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.952	0.995	11.506	14.086	14.086	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.009	0.001	12.986	-0.660	-0.660	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.056	-0.044	12.914	1.006	1.006	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.857	-0.924	15.745	-11.454	-11.454	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.749	-0.841	18.656	-11.920	-11.920	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.025	0.010	13.783	-0.446	-0.446	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.084	-0.016	17.029	0.353	0.353	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.072	0.016	17.973	-0.179	-0.179	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.053	0.016	13.089	-0.579	-0.579	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.929	-0.955	13.961	-15.697	-15.697	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.025	-0.025	15.351	-0.821	-0.821	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.005	0.001	9.764	-0.448	-0.448	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.849	0.912	10.681	19.733	19.733	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.047	0.028	11.557	-1.721	-1.721	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.009	-0.012	12.437	-0.443	-0.443	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.047	-0.038	7.402	-1.763	-1.763	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.856	-0.917	9.312	-24.852	-24.852	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.039	-0.013	11.398	0.044	0.044	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.015	0.005	10.328	0.512	0.512	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.001	0.009	11.364	1.042	1.042	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.007	0.011	12.167	-1.633	-1.633	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	0.021	8.128	0.300	0.300	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.061	-0.025	12.255	-0.559	-0.559	0.000	0.000	0.000	0.000
36	A	36	HIS	0	0.034	0.007	13.176	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.021	-0.015	15.000	0.604	0.604	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.009	0.020	17.938	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.001	0.011	19.848	0.163	0.163	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.013	-0.024	20.273	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.769	-0.851	25.735	-8.754	-8.754	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.047	-0.022	27.919	-0.154	-0.154	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.014	-0.026	31.065	0.290	0.290	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.039	0.026	32.175	0.255	0.255	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.014	-0.002	31.062	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.002	0.012	24.318	-0.061	-0.061	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.045	0.012	25.969	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.046	0.008	23.451	-0.400	-0.400	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.005	-0.003	22.103	-0.473	-0.473	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.055	-0.028	21.921	-0.351	-0.351	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.056	0.014	21.385	-0.379	-0.379	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.012	-0.001	18.668	-0.603	-0.603	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.040	-0.013	17.007	-0.763	-0.763	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.046	0.023	16.150	-0.734	-0.734	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.026	0.008	15.222	-0.825	-0.825	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.005	0.005	12.864	-0.960	-0.960	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.771	0.879	9.922	19.273	19.273	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.020	0.012	10.663	-1.422	-1.422	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.034	0.011	10.117	-1.485	-1.485	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.815	-0.881	6.692	-24.931	-24.931	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.009	-0.020	5.839	-2.932	-2.932	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.000	-0.001	7.351	-2.073	-2.073	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.033	-0.019	5.863	1.183	1.183	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.865	0.941	9.251	18.737	18.737	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.011	0.000	11.342	0.946	0.946	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.810	0.885	14.038	15.049	15.049	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.002	-0.003	17.837	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.001	-0.008	20.384	0.195	0.195	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.011	-0.002	23.698	0.161	0.161	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.046	0.024	26.817	0.233	0.233	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.704	-0.817	29.176	-8.916	-8.916	0.000	0.000	0.000	0.000
75	A	75	TRP	0	0.071	0.005	32.483	0.275	0.275	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.042	-0.030	29.569	0.424	0.424	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.014	-0.016	31.803	0.129	0.129	0.000	0.000	0.000	0.000
78	A	78	TRP	0	-0.010	0.011	34.213	0.129	0.129	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	0.004	36.232	0.205	0.205	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.077	-0.062	33.817	0.427	0.427	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.815	-0.891	37.230	-7.223	-7.223	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.853	0.942	33.863	8.364	8.364	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.066	0.027	35.135	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.031	0.019	39.094	0.084	0.084	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.042	-0.019	40.411	0.142	0.142	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.858	-0.919	40.987	-7.140	-7.140	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.005	-0.016	36.007	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.887	-0.928	37.470	-7.524	-7.524	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.002	-0.006	37.914	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.064	-0.021	33.578	-0.270	-0.270	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.023	-0.031	33.395	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.836	-0.895	33.249	-7.990	-7.990	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.003	-0.003	32.015	-0.247	-0.247	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.025	-0.014	29.559	-0.318	-0.318	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.014	-0.015	28.605	-0.424	-0.424	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.826	0.895	29.658	7.796	7.796	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.002	-0.011	29.545	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.004	-0.005	24.241	-0.329	-0.329	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.867	0.934	23.652	11.347	11.347	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.042	0.026	23.552	-0.486	-0.486	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.024	0.008	24.020	-0.247	-0.247	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.020	0.010	20.748	-0.511	-0.511	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.851	-0.920	19.573	-12.853	-12.853	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.831	0.900	19.287	11.589	11.589	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.009	-0.014	20.002	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.021	14.257	-0.484	-0.484	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.901	-0.936	15.120	-13.754	-13.754	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.015	-0.008	16.314	-0.489	-0.489	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.055	-0.004	14.464	0.126	0.126	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.027	0.029	12.207	-0.976	-0.976	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.019	0.000	10.666	-2.062	-2.062	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.828	-0.914	12.031	-16.828	-16.828	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.045	0.018	13.766	-0.344	-0.344	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.885	0.924	16.372	16.288	16.288	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.868	0.943	11.469	20.644	20.644	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.050	0.002	14.572	-0.852	-0.852	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.828	-0.894	16.236	-15.653	-15.653	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.003	-0.025	19.152	0.050	0.050	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.000	0.016	22.368	0.176	0.176	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.001	0.000	24.962	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.003	0.001	28.469	0.016	0.016	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.045	-0.009	29.570	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.848	-0.909	27.576	-10.821	-10.821	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.096	-0.055	26.814	-0.083	-0.083	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.032	0.001	30.596	0.186	0.186	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.905	-0.940	33.561	-8.255	-8.255	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.877	0.940	31.155	9.748	9.748	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.031	0.009	35.300	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.820	-0.916	32.055	-9.571	-9.571	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.007	-0.021	29.114	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.001	-0.024	32.828	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.034	-0.013	35.570	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.014	-0.001	29.526	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.027	0.030	32.983	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.024	0.005	34.262	0.117	0.117	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.832	-0.915	32.561	-9.247	-9.247	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.015	0.018	29.465	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.018	-0.035	33.252	0.108	0.108	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.891	0.950	36.664	7.883	7.883	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.082	-0.045	33.482	0.112	0.112	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.004	0.009	32.781	-0.115	-0.115	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.022	0.016	35.812	0.226	0.226	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.113	0.047	38.268	-0.143	-0.143	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.003	39.855	-0.085	-0.085	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.763	0.844	30.464	9.379	9.379	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.058	0.034	35.453	-0.165	-0.165	0.000	0.000	0.000	0.000
147	A	147	MET	0	0.047	0.028	36.440	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.914	0.953	35.963	7.816	7.816	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.070	-0.052	32.086	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.066	0.028	32.948	-0.211	-0.211	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.022	0.011	31.909	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.101	-0.013	29.002	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.024	0.050	30.316	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.031	-0.013	32.664	0.191	0.191	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.799	0.882	33.847	7.797	7.797	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.036	0.005	36.859	-0.297	-0.297	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.001	0.005	39.622	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.025	0.008	42.017	0.059	0.059	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.942	-0.976	45.494	-6.235	-6.235	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.023	-0.002	48.164	0.053	0.053	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.040	-0.008	40.357	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.771	-0.878	42.519	-7.105	-7.105	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.021	-0.017	42.372	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.032	0.025	40.413	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.817	0.877	38.046	7.055	7.055	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.041	-0.031	37.475	-0.191	-0.191	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.011	0.000	36.516	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.003	-0.026	30.860	-0.324	-0.324	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.039	-0.025	31.618	-0.315	-0.315	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.046	-0.018	30.958	-0.299	-0.299	0.000	0.000	0.000	0.000
171	A	171	MET	0	0.016	0.029	31.624	-0.060	-0.060	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.021	0.009	25.661	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.051	-0.034	26.472	-0.445	-0.445	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.019	0.000	26.812	-0.361	-0.361	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.761	-0.858	25.760	-10.651	-10.651	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.022	0.008	21.230	-0.435	-0.435	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.023	-0.012	22.826	-0.427	-0.427	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.080	-0.056	24.869	-0.279	-0.279	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.040	-0.017	22.021	-0.283	-0.283	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.001	0.011	21.035	-0.564	-0.564	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.056	-0.026	17.588	-0.783	-0.783	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.007	-0.033	14.651	0.493	0.493	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.033	-0.010	11.655	-0.168	-0.168	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.038	0.016	15.043	0.250	0.250	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.026	-0.009	15.626	-0.268	-0.268	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.005	-0.010	17.757	0.602	0.602	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.072	0.051	19.660	-0.405	-0.405	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.009	-0.016	21.973	0.036	0.036	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.862	-0.896	23.841	-10.095	-10.095	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.023	-0.008	24.141	0.337	0.337	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.823	0.886	23.991	11.365	11.365	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.837	0.905	24.930	8.867	8.867	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.051	0.028	26.504	0.104	0.104	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.018	-0.005	20.954	0.117	0.117	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.030	-0.008	24.107	-0.159	-0.159	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.013	-0.005	25.977	0.091	0.091	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.042	0.014	24.043	0.108	0.108	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.001	-0.001	21.013	0.038	0.038	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.847	-0.884	24.630	-9.640	-9.640	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.034	-0.025	28.161	0.252	0.252	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.014	0.018	23.961	0.158	0.158	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.007	-0.021	24.087	0.303	0.303	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.879	0.946	27.419	9.588	9.588	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.023	0.004	27.752	0.284	0.284	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.904	0.950	30.209	8.355	8.355	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.016	-0.024	31.460	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	207	HIS	1	0.885	0.947	26.800	10.451	10.451	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.010	0.021	26.074	-0.263	-0.263	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.030	0.014	19.137	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.045	-0.026	22.333	0.124	0.124	0.000	0.000	0.000	0.000
211	A	211	HIS	0	0.019	0.005	15.378	0.172	0.172	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.911	-0.958	17.240	-17.489	-17.489	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.033	-0.009	20.992	0.396	0.396	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.900	-0.944	21.590	-11.876	-11.876	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.802	0.903	22.609	10.277	10.277	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.024	0.014	17.079	0.031	0.031	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.904	0.955	20.146	12.632	12.632	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.032	0.026	18.397	-0.740	-0.740	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.036	-0.015	14.114	0.352	0.352	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.034	-0.009	17.044	0.013	0.013	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.020	0.005	13.190	-0.452	-0.452	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.012	-0.026	16.518	0.462	0.462	0.000	0.000	0.000	0.000
223	A	223	HIS	0	0.061	0.041	16.735	-0.799	-0.799	0.000	0.000	0.000	0.000
224	A	224	HIS	1	0.784	0.859	18.394	12.198	12.198	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.068	-0.038	21.072	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	226	LEU	0	0.017	0.017	22.104	0.175	0.175	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.008	-0.007	25.199	0.297	0.297	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.010	0.010	28.805	-0.147	-0.147	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.030	-0.024	30.115	0.099	0.099	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.003	0.002	33.166	0.119	0.119	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.945	-0.978	35.890	-7.007	-7.007	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.028	-0.018	36.705	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.022	-0.007	38.807	0.125	0.125	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.803	0.872	41.400	6.936	6.936	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.017	0.015	37.065	-0.227	-0.227	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.020	0.000	41.678	0.154	0.154	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.006	-0.007	36.317	0.023	0.023	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.893	-0.925	39.705	-6.627	-6.627	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.017	0.007	39.934	-0.158	-0.158	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.808	-0.908	32.547	-8.810	-8.810	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.911	-0.956	35.032	-8.443	-8.443	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.759	-0.876	36.562	-7.129	-7.129	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.034	0.011	30.816	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.898	0.950	29.983	9.170	9.170	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.919	-0.954	33.076	-7.533	-7.533	0.000	0.000	0.000	0.000
246	A	246	ILE	0	0.032	0.012	35.331	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.878	0.954	28.533	9.465	9.465	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.048	-0.018	31.115	-0.192	-0.192	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.051	-0.039	32.145	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.005	0.028	33.462	0.097	0.097	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.864	0.931	28.412	9.372	9.372	0.000	0.000	0.000	0.000
252	A	252	MET	0	0.013	0.024	26.451	0.300	0.300	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.041	-0.016	27.863	0.100	0.100	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.876	0.946	30.384	8.580	8.580	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.017	0.001	33.015	0.176	0.176	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.945	0.972	34.744	7.046	7.046	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.089	0.022	35.202	-0.090	-0.090	0.000	0.000	0.000	0.000
258	A	258	TYR	0	-0.012	-0.003	35.606	-0.104	-0.104	0.000	0.000	0.000	0.000
259	A	259	SER	0	-0.028	-0.016	35.066	0.055	0.055	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.017	0.011	31.124	-0.204	-0.204	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.013	0.015	28.080	0.184	0.184	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.014	-0.021	28.284	-0.230	-0.230	0.000	0.000	0.000	0.000
263	A	263	ILE	0	-0.015	-0.007	23.668	0.048	0.048	0.000	0.000	0.000	0.000
264	A	264	HIS	0	0.062	0.044	26.337	-0.244	-0.244	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.787	-0.863	29.269	-8.446	-8.446	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.004	-0.046	31.174	-0.144	-0.144	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.029	-0.015	32.340	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.794	-0.881	33.653	-7.321	-7.321	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.849	-0.881	34.627	-7.880	-7.880	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.012	0.012	28.919	0.019	0.019	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.855	0.895	32.572	8.177	8.177	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.010	-0.001	34.982	0.018	0.018	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.777	0.874	33.181	8.532	8.532	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.048	0.020	29.771	0.063	0.063	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.826	0.902	33.843	7.356	7.356	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.826	0.906	37.425	7.476	7.476	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.030	0.042	33.637	0.058	0.058	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.011	-0.006	35.268	0.095	0.095	0.000	0.000	0.000	0.000
279	A	279	CYS	0	-0.004	0.000	33.813	-0.314	-0.314	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.011	0.024	35.426	0.127	0.127	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.034	-0.001	36.747	-0.186	-0.186	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.870	0.936	36.123	7.409	7.409	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.824	-0.895	35.116	-8.096	-8.096	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.006	-0.017	31.107	-0.203	-0.203	0.000	0.000	0.000	0.000
285	A	285	ARG	1	0.796	0.901	31.011	7.936	7.936	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.011	-0.037	31.575	-0.289	-0.289	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.044	-0.007	31.264	0.166	0.166	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.001	0.004	29.552	-0.303	-0.303	0.000	0.000	0.000	0.000
289	A	289	VAL	0	0.014	0.018	28.443	-0.273	-0.273	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.009	0.006	27.576	-0.289	-0.289	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.799	-0.872	25.492	-11.042	-11.042	0.000	0.000	0.000	0.000
292	A	292	TRP	0	-0.006	-0.046	23.731	-0.454	-0.454	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.020	0.018	22.892	-0.392	-0.392	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.881	-0.947	20.591	-12.526	-12.526	0.000	0.000	0.000	0.000
295	A	295	TYR	0	-0.018	-0.030	18.697	-0.892	-0.892	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.054	-0.026	18.299	-0.549	-0.549	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.073	-0.024	18.675	-0.406	-0.406	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.000	0.000	18.485	-0.193	-0.193	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.851	0.936	11.080	17.413	17.413	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.849	-0.913	10.445	-22.093	-22.093	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.837	-0.910	13.786	-12.870	-12.870	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.030	-0.018	14.849	-0.717	-0.717	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.038	-0.022	16.386	-0.557	-0.557	0.000	0.000	0.000	0.000
304	A	304	GLU	-1	-0.911	-0.959	18.585	-11.518	-11.518	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.053	-0.019	22.132	0.208	0.208	0.000	0.000	0.000	0.000
306	A	306	THR	0	0.007	0.009	24.213	0.245	0.245	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.045	-0.014	27.765	0.072	0.072	0.000	0.000	0.000	0.000
308	A	308	HIS	0	0.014	0.007	29.697	0.163	0.163	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.829	0.901	33.763	8.188	8.188	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.003	0.012	37.293	0.051	0.051	0.000	0.000	0.000	0.000
311	A	311	ALA	0	0.054	0.003	40.699	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.889	0.947	41.686	6.377	6.377	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.022	-0.024	40.230	0.157	0.157	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.047	0.024	38.663	-0.141	-0.141	0.000	0.000	0.000	0.000
315	A	315	GLY	0	-0.038	-0.009	37.504	-0.119	-0.119	0.000	0.000	0.000	0.000
316	A	316	ASP	-1	-0.820	-0.905	33.172	-8.362	-8.362	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.033	-0.005	30.345	0.025	0.025	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.007	-0.012	25.377	0.027	0.027	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.062	-0.064	25.600	0.053	0.053	0.000	0.000	0.000	0.000
320	A	320	THR	0	0.003	-0.010	21.567	-0.419	-0.419	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.004	-0.016	19.860	-0.574	-0.574	0.000	0.000	0.000	0.000
322	A	322	PHE	0	0.020	-0.001	21.283	0.643	0.643	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.824	-0.908	23.165	-10.050	-10.050	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.831	-0.896	24.891	-10.754	-10.754	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.007	0.013	26.251	0.429	0.429	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.920	0.962	26.794	10.659	10.659	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.793	0.895	28.353	10.033	10.033	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.754	-0.866	30.987	-8.430	-8.430	0.000	0.000	0.000	0.000
329	A	329	PHE	0	-0.030	-0.023	31.679	0.322	0.322	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.006	-0.008	32.962	0.278	0.278	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.855	-0.928	34.773	-8.030	-8.030	0.000	0.000	0.000	0.000
332	A	332	GLY	0	-0.103	-0.043	36.477	0.274	0.274	0.000	0.000	0.000	0.000
333	A	333	LYS	1	0.861	0.938	35.422	8.259	8.259	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.016	0.027	30.875	0.026	0.026	0.000	0.000	0.000	0.000
335	A	335	HIS	0	0.042	0.020	35.040	-0.031	-0.031	0.000	0.000	0.000	0.000
336	A	336	PRO	0	0.003	-0.019	35.074	-0.158	-0.158	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.027	-0.009	35.496	-0.102	-0.102	0.000	0.000	0.000	0.000
338	A	338	ASP	-1	-0.848	-0.937	34.964	-7.788	-7.788	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.016	0.012	28.742	-0.187	-0.187	0.000	0.000	0.000	0.000
340	A	340	LYS	1	0.815	0.899	31.085	7.482	7.482	0.000	0.000	0.000	0.000
341	A	341	ASN	0	-0.019	0.000	32.308	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.036	0.020	29.248	-0.112	-0.112	0.000	0.000	0.000	0.000
343	A	343	VAL	0	0.019	0.002	26.782	-0.309	-0.309	0.000	0.000	0.000	0.000
344	A	344	ALA	0	-0.008	0.001	27.724	-0.221	-0.221	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.770	-0.867	29.334	-8.719	-8.719	0.000	0.000	0.000	0.000
346	A	346	TYR	0	0.015	0.023	19.348	-0.176	-0.176	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.006	-0.008	24.226	-0.315	-0.315	0.000	0.000	0.000	0.000
348	A	348	ILE	0	-0.037	-0.006	25.957	-0.104	-0.104	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.011	-0.013	25.319	0.049	0.049	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.009	0.016	18.967	-0.140	-0.140	0.000	0.000	0.000	0.000
351	A	351	LEU	0	-0.008	-0.015	22.404	-0.306	-0.306	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.853	-0.899	24.879	-9.731	-9.731	0.000	0.000	0.000	0.000
353	A	353	PRO	0	-0.027	-0.020	21.911	0.241	0.241	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.011	0.003	21.968	0.110	0.110	0.000	0.000	0.000	0.000
355	A	355	ARG	1	0.829	0.917	25.625	9.748	9.748	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.901	0.925	25.273	10.463	10.463	0.000	0.000	0.000	0.000
357	A	357	TYR	0	-0.041	-0.008	26.438	0.088	0.088	0.000	0.000	0.000	0.000
358	A	358	PHE	0	0.031	-0.006	27.195	0.118	0.118	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.940	-0.968	31.298	-8.485	-8.485	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.869	0.950	30.896	9.435	9.435	0.000	0.000	0.000	0.000
361	A	361	HIS	0	-0.070	-0.039	29.635	0.129	0.129	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.061	0.040	33.194	-0.178	-0.178	0.000	0.000	0.000	0.000
363	A	363	GLU	-1	-0.817	-0.925	35.078	-8.237	-8.237	0.000	0.000	0.000	0.000
364	A	364	PRO	0	-0.039	-0.019	31.246	0.061	0.061	0.000	0.000	0.000	0.000
365	A	365	LEU	0	-0.027	-0.026	31.858	0.036	0.036	0.000	0.000	0.000	0.000
366	A	366	GLU	-1	-0.989	-0.994	35.200	-7.180	-7.180	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.022	0.023	34.664	0.111	0.111	0.000	0.000	0.000	0.000
368	A	368	MET	0	0.000	0.003	32.916	0.100	0.100	0.000	0.000	0.000	0.000
369	A	369	ARG	1	0.864	0.941	36.600	7.558	7.558	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.112	-0.060	39.821	0.196	0.196	0.000	0.000	0.000	0.000
371	A	371	VAL	-1	-0.938	-0.948	37.346	-7.153	-7.153	0.000	0.000	0.000	0.000

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