FMO DATABASE

FMODB ID: 4Q4NN

Calculation Name: 2EB4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: thiocyanate ion

Ligand 3-letter code: SCN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2EB4

Chain ID: A

ChEMBL ID:

UniProt ID: P42270

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3668285.903852
FMO2-HF: Nuclear repulsion	3564274.564059
FMO2-HF: Total energy	-104011.339792
FMO2-MP2: Total energy	-104315.944618

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.
-192.504	-186.06	22.529	-13.168	-15.803	-0.12

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 : 0.760 / q_NPA : 0.867

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	ASP	-1	-0.821	-0.894	3.413	-37.095	-34.875	0.032	-1.050	-1.200	-0.002
7	A	7	HIS	0	-0.055	-0.045	2.475	7.231	8.404	0.750	-0.510	-1.413	0.000
34	A	34	ILE	0	-0.066	-0.021	4.452	-11.365	-11.302	-0.001	-0.014	-0.047	0.000
35	A	35	THR	0	-0.020	-0.035	2.520	-0.230	2.848	0.718	-1.659	-2.138	-0.015
36	A	36	ILE	0	0.029	0.008	4.790	3.783	3.876	-0.001	-0.010	-0.083	0.000
37	A	37	GLU	-1	-0.857	-0.940	2.938	-42.457	-42.907	3.209	-0.863	-1.896	0.000
38	A	38	ASP	-1	-0.731	-0.820	1.948	-118.822	-118.828	17.738	-9.245	-8.487	-0.102
39	A	39	ALA	0	0.005	0.021	4.146	5.656	5.438	0.038	0.299	-0.118	0.000
41	A	41	ALA	0	-0.075	-0.029	3.066	2.106	2.498	0.048	-0.100	-0.340	-0.001
42	A	42	VAL	0	-0.016	-0.008	5.175	2.594	2.590	-0.001	-0.004	0.009	0.000
44	A	44	ARG	1	0.915	0.964	3.981	31.529	31.632	-0.001	-0.012	-0.090	0.000
4	A	4	LYS	1	0.946	0.951	5.847	26.847	26.847	0.000	0.000	0.000	0.000
5	A	5	HIS	0	0.006	0.015	6.514	2.471	2.471	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.003	-0.021	7.033	2.234	2.234	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.010	-0.029	7.688	1.710	1.710	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.012	0.008	10.787	1.715	1.715	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.019	-0.020	8.377	1.529	1.529	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.017	0.011	11.149	1.411	1.411	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.002	-0.008	12.910	1.273	1.273	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.858	0.942	14.584	20.299	20.299	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.011	13.416	0.727	0.727	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.788	-0.867	17.053	-13.470	-13.470	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.007	-0.009	18.859	0.562	0.562	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.005	0.007	20.340	0.672	0.672	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.843	-0.916	21.009	-13.061	-13.061	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.768	0.859	21.141	13.753	13.753	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.047	-0.031	24.898	0.834	0.834	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.810	0.912	25.907	10.954	10.954	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.924	-0.947	25.550	-10.951	-10.951	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.071	-0.049	22.556	-0.356	-0.356	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.033	-0.011	16.363	0.081	0.081	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.881	0.924	16.447	17.521	17.521	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.011	0.013	15.637	-0.710	-0.710	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.088	0.037	9.917	-0.468	-0.468	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.080	-0.086	10.454	-1.119	-1.119	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.048	-0.029	11.470	0.179	0.179	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.846	-0.910	13.384	-18.381	-18.381	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.047	-0.027	7.894	-0.265	-0.265	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.012	-0.015	8.654	-2.463	-2.463	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.933	-0.958	6.002	-33.107	-33.107	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.060	0.009	6.977	3.402	3.402	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.052	-0.031	8.313	2.716	2.716	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.825	-0.881	7.747	-20.658	-20.658	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.014	-0.016	10.182	1.150	1.150	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.015	0.008	12.804	1.283	1.283	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.865	0.920	11.565	19.714	19.714	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.072	-0.024	14.153	0.813	0.813	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.881	0.918	16.013	15.178	15.178	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.021	-0.010	16.614	0.662	0.662	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.066	-0.029	18.056	0.570	0.570	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.868	-0.908	19.790	-12.168	-12.168	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.013	0.000	22.091	0.506	0.506	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.763	0.880	21.083	12.528	12.528	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.011	-0.022	22.135	-0.163	-0.163	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.029	-0.016	17.990	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.908	0.953	21.353	10.724	10.724	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.038	0.024	21.848	0.429	0.429	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.035	-0.009	16.528	-1.158	-1.158	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.842	0.930	19.326	14.503	14.503	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.038	-0.014	19.075	-0.879	-0.879	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.050	0.017	19.286	0.705	0.705	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.047	-0.031	17.182	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.049	0.034	21.121	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.064	0.018	23.398	0.192	0.192	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.875	0.930	22.143	13.902	13.902	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.041	0.047	20.720	-0.235	-0.235	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.038	0.016	22.205	0.137	0.137	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.057	-0.024	25.780	0.161	0.161	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.067	0.028	25.290	-0.400	-0.400	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.040	-0.015	26.495	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.068	-0.036	21.998	-0.345	-0.345	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.005	-0.017	18.770	-0.626	-0.626	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.071	-0.022	17.400	-0.937	-0.937	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.041	0.014	16.168	0.575	0.575	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.833	-0.897	13.876	-19.255	-19.255	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.012	-0.015	17.867	-0.287	-0.287	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.870	-0.945	14.790	-18.434	-18.434	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.030	0.002	10.877	0.742	0.742	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.068	0.044	14.737	-1.223	-1.223	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.017	-0.002	15.652	0.845	0.845	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	0.006	17.359	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.032	-0.016	18.521	0.093	0.093	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.778	-0.918	22.319	-10.700	-10.700	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.853	-0.915	23.886	-11.549	-11.549	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.028	0.035	19.906	0.055	0.055	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.019	-0.007	24.780	0.135	0.135	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.005	-0.002	29.099	0.196	0.196	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.012	0.004	32.594	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.801	-0.904	35.826	-7.751	-7.751	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.033	-0.012	37.884	0.149	0.149	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.079	-0.049	36.142	0.127	0.127	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.893	-0.946	38.026	-7.512	-7.512	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.054	-0.032	32.550	-0.159	-0.159	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	-0.004	32.646	0.082	0.082	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.009	-0.049	32.809	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.862	-0.917	32.135	-8.967	-8.967	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.811	0.915	25.923	10.553	10.553	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.025	-0.022	26.537	-0.358	-0.358	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.020	-0.007	24.316	0.240	0.240	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.101	-0.057	25.380	0.354	0.354	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.010	0.023	27.832	-0.251	-0.251	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.902	0.940	24.171	12.463	12.463	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.026	0.022	28.708	-0.282	-0.282	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.908	-0.970	24.909	-12.250	-12.250	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.014	0.008	29.480	0.185	0.185	0.000	0.000	0.000	0.000
108	A	108	GLU	0	-0.004	-0.030	25.238	-0.182	-0.182	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.010	29.589	0.389	0.389	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.010	-0.003	28.294	-0.470	-0.470	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.000	-0.006	27.428	0.405	0.405	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.026	0.014	27.727	-0.349	-0.349	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.000	0.006	24.689	0.270	0.270	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.023	0.013	29.040	0.072	0.072	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.830	0.911	29.182	8.781	8.781	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.018	0.016	24.009	-0.101	-0.101	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.028	-0.018	23.235	0.204	0.204	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.832	0.895	17.849	13.139	13.139	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.017	0.041	19.225	0.425	0.425	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.017	-0.036	18.094	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.043	-0.041	19.762	0.368	0.368	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.010	0.034	22.240	0.635	0.635	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.013	-0.039	23.977	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.027	0.004	26.889	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.031	-0.001	29.154	0.196	0.196	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.814	-0.869	27.171	-10.085	-10.085	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.012	-0.001	25.933	0.115	0.115	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.010	0.006	28.557	0.023	0.023	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.003	-0.001	31.717	0.368	0.368	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.022	-0.003	28.482	0.195	0.195	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.033	-0.022	29.938	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.896	-0.947	31.401	-7.861	-7.861	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.038	-0.028	33.145	0.388	0.388	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.002	0.012	32.422	-0.319	-0.319	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.001	-0.001	32.394	0.308	0.308	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.009	0.006	32.883	-0.338	-0.338	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.011	-0.002	29.646	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.011	0.012	31.071	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.803	-0.871	22.987	-12.895	-12.895	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.023	0.005	27.216	0.216	0.216	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.021	-0.015	23.444	-0.385	-0.385	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.763	-0.895	23.342	-11.642	-11.642	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.057	-0.023	21.258	-0.649	-0.649	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.859	0.903	18.951	15.266	15.266	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.031	-0.002	16.496	-0.563	-0.563	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.027	0.019	19.154	0.246	0.246	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.006	-0.017	19.810	-1.119	-1.119	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.057	-0.022	22.022	0.036	0.036	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.761	-0.881	20.313	-14.791	-14.791	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.039	-0.038	20.951	0.191	0.191	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.791	-0.864	20.677	-14.757	-14.757	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.024	0.012	19.605	-0.459	-0.459	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.021	0.007	19.369	-0.559	-0.559	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.832	0.892	16.942	15.435	15.435	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.021	0.036	14.370	-1.035	-1.035	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.860	0.923	11.490	20.811	20.811	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.880	0.934	12.738	13.895	13.895	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.008	0.027	12.638	0.167	0.167	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.070	0.013	9.042	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.747	-0.829	11.058	-23.330	-23.330	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.033	-0.025	13.421	0.832	0.832	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.014	0.014	10.187	0.592	0.592	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.002	-0.015	10.491	-0.650	-0.650	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.801	-0.882	11.949	-15.743	-15.743	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.025	-0.028	14.119	0.644	0.644	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.050	0.035	15.373	0.987	0.987	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.037	-0.007	17.192	0.940	0.940	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.003	0.004	19.045	0.786	0.786	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.015	-0.009	21.040	-0.304	-0.304	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.009	0.003	23.847	0.279	0.279	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.011	0.000	25.438	-0.208	-0.208	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.011	0.009	28.152	0.223	0.223	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.001	0.004	29.797	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.055	0.009	33.494	0.172	0.172	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.015	0.028	37.087	-0.103	-0.103	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.809	0.900	39.801	7.143	7.143	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.004	0.006	37.305	-0.166	-0.166	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.018	-0.017	37.457	0.254	0.254	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.888	0.935	37.122	7.612	7.612	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.011	-0.001	34.095	0.067	0.067	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.904	-0.966	36.216	-7.973	-7.973	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.947	-0.947	39.394	-6.750	-6.750	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.022	-0.020	39.232	0.191	0.191	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.828	-0.922	37.692	-8.339	-8.339	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.019	0.001	33.522	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.846	0.926	34.053	8.431	8.431	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.019	-0.026	35.767	-0.087	-0.087	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.008	0.035	35.914	0.181	0.181	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.040	-0.022	37.136	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.008	0.006	36.618	0.073	0.073	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.023	-0.010	38.711	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.003	0.005	35.647	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.003	-0.011	38.500	0.089	0.089	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.803	0.883	36.467	8.311	8.311	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.026	-0.040	40.651	0.105	0.105	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.004	0.007	43.931	0.158	0.158	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.008	0.000	43.337	0.141	0.141	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.012	-0.001	41.300	-0.152	-0.152	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.872	-0.911	37.793	-8.065	-8.065	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.873	-0.951	34.302	-9.373	-9.373	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.042	-0.021	37.453	0.110	0.110	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.026	0.022	35.337	-0.203	-0.203	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.037	-0.026	35.351	0.220	0.220	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.061	0.039	32.896	-0.284	-0.284	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.001	-0.004	31.927	-0.299	-0.299	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.043	-0.020	31.451	-0.192	-0.192	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.026	-0.004	26.554	-0.417	-0.417	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.039	-0.008	22.921	0.049	0.049	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.056	-0.017	27.208	0.243	0.243	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.045	0.013	29.623	0.221	0.221	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.048	0.037	28.680	-0.381	-0.381	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.027	0.017	27.613	-0.319	-0.319	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.044	-0.042	25.932	-0.206	-0.206	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.023	0.014	22.621	-0.475	-0.475	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.040	0.014	21.716	-0.629	-0.629	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.026	0.014	22.169	-0.316	-0.316	0.000	0.000	0.000	0.000
217	A	217	TRP	0	-0.049	-0.027	15.886	-0.176	-0.176	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.036	0.013	16.208	-0.678	-0.678	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.022	0.006	17.173	-0.670	-0.670	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.054	-0.041	18.046	-0.192	-0.192	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.804	0.900	12.815	19.634	19.634	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.015	-0.005	12.762	-1.416	-1.416	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.044	0.034	13.401	-0.556	-0.556	0.000	0.000	0.000	0.000
224	A	224	PRO	0	-0.052	-0.029	10.471	0.076	0.076	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.074	-0.035	6.456	-2.513	-2.513	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.866	-0.912	10.878	-14.516	-14.516	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.043	-0.009	12.814	0.771	0.771	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.040	-0.030	15.338	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.019	-0.003	18.693	-0.144	-0.144	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.820	-0.916	20.978	-11.707	-11.707	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.010	-0.006	23.394	0.144	0.144	0.000	0.000	0.000	0.000
232	A	232	GLY	0	-0.002	-0.007	26.840	-0.058	-0.058	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.033	-0.005	20.088	-0.259	-0.259	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.003	-0.002	25.427	0.300	0.300	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.025	-0.021	21.866	-0.461	-0.461	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.018	0.011	23.876	0.446	0.446	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.019	-0.003	23.680	-0.534	-0.534	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.049	0.024	24.715	-0.327	-0.327	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.063	-0.043	25.298	0.588	0.588	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.020	-0.019	27.946	-0.153	-0.153	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.011	0.017	30.925	0.333	0.333	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.896	0.957	29.709	9.401	9.401	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.011	-0.005	26.567	0.231	0.231	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.023	0.018	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.060	-0.032	31.347	-0.053	-0.053	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.017	0.030	32.695	0.360	0.360	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.808	0.855	34.117	8.197	8.197	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.854	0.907	36.840	8.411	8.411	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.022	-0.006	38.661	0.149	0.149	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.739	-0.820	38.096	-8.051	-8.051	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.034	-0.021	39.882	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.003	-0.009	35.429	0.026	0.026	0.000	0.000	0.000	0.000
253	A	253	HIS	0	-0.034	-0.023	39.130	0.136	0.136	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.011	-0.002	35.751	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.838	-0.920	38.927	-7.123	-7.123	0.000	0.000	0.000	0.000
256	A	256	TYR	0	0.000	-0.018	33.317	-0.114	-0.114	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.061	0.033	40.376	0.041	0.041	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.064	-0.038	43.274	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.002	0.001	37.550	0.086	0.086	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.002	0.008	40.292	-0.118	-0.118	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.007	-0.016	40.099	-0.070	-0.070	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.022	0.010	34.440	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.011	-0.006	38.320	0.061	0.061	0.000	0.000	0.000	0.000
264	A	264	CYS	0	-0.030	0.001	34.550	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.895	0.957	38.140	7.334	7.334	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.049	0.021	32.203	-0.181	-0.181	0.000	0.000	0.000	0.000
267	A	267	VAL	-1	-0.790	-0.849	37.380	-8.064	-8.064	0.000	0.000	0.000	0.000

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