FMO DATABASE

FMODB ID: 3ZMNL

Calculation Name: 4EZB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q92PI7

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	299
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3609957.993629
FMO2-HF: Nuclear repulsion	3499889.11679
FMO2-HF: Total energy	-110068.876839
FMO2-MP2: Total energy	-110387.377857

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:THR)

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

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.
-104.322	-101.631	0.024	-1.328	-1.386	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.883

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	-6	ASN	0	0.006	0.002	3.275	-9.830	-7.645	0.023	-1.108	-1.100	-0.006
7	A	-2	GLN	0	-0.053	-0.023	3.387	-3.698	-3.192	0.001	-0.220	-0.286	-0.002
4	A	-5	LEU	0	0.020	0.008	6.089	1.795	1.795	0.000	0.000	0.000	0.000
5	A	-4	TYR	0	-0.007	0.007	6.808	2.263	2.263	0.000	0.000	0.000	0.000
6	A	-3	PHE	0	0.063	0.018	8.787	2.169	2.169	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.103	-0.053	8.218	2.622	2.622	0.000	0.000	0.000	0.000
9	A	0	MET	0	-0.001	0.015	11.164	1.997	1.997	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.027	-0.004	13.652	-0.540	-0.540	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.017	0.002	13.277	0.308	0.308	0.000	0.000	0.000	0.000
12	A	3	THR	0	0.008	0.004	16.399	0.051	0.051	0.000	0.000	0.000	0.000
13	A	4	ILE	0	0.007	-0.003	16.249	0.063	0.063	0.000	0.000	0.000	0.000
14	A	5	ALA	0	0.025	0.015	20.674	0.406	0.406	0.000	0.000	0.000	0.000
15	A	6	PHE	0	-0.005	-0.012	21.082	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	7	ILE	0	0.008	0.006	25.815	0.466	0.466	0.000	0.000	0.000	0.000
17	A	8	GLY	0	-0.001	0.011	29.227	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	9	PHE	0	0.038	-0.006	25.647	-0.399	-0.399	0.000	0.000	0.000	0.000
19	A	10	GLY	0	0.032	0.010	29.735	0.302	0.302	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.910	-0.963	28.389	-10.410	-10.410	0.000	0.000	0.000	0.000
21	A	12	ALA	0	-0.005	0.011	25.526	-0.391	-0.391	0.000	0.000	0.000	0.000
22	A	13	ALA	0	0.058	0.037	23.976	-0.537	-0.537	0.000	0.000	0.000	0.000
23	A	14	GLN	0	-0.020	-0.008	23.868	-0.426	-0.426	0.000	0.000	0.000	0.000
24	A	15	SER	0	-0.032	-0.038	23.136	-0.425	-0.425	0.000	0.000	0.000	0.000
25	A	16	ILE	0	0.006	0.001	18.492	-0.552	-0.552	0.000	0.000	0.000	0.000
26	A	17	ALA	0	0.021	0.010	19.166	-0.774	-0.774	0.000	0.000	0.000	0.000
27	A	18	GLY	0	0.029	0.015	20.358	-0.398	-0.398	0.000	0.000	0.000	0.000
28	A	19	GLY	0	-0.039	-0.023	17.650	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	20	LEU	0	0.011	-0.008	15.134	-1.034	-1.034	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.042	0.023	16.735	-0.565	-0.565	0.000	0.000	0.000	0.000
31	A	22	GLY	0	-0.042	-0.025	19.286	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	23	ARG	1	0.846	0.928	13.556	18.635	18.635	0.000	0.000	0.000	0.000
33	A	24	ASN	0	-0.050	-0.023	15.131	-0.551	-0.551	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.018	0.015	12.401	-0.366	-0.366	0.000	0.000	0.000	0.000
35	A	26	ALA	0	0.021	0.009	13.587	-0.889	-0.889	0.000	0.000	0.000	0.000
36	A	27	ARG	1	0.921	0.976	16.382	16.216	16.216	0.000	0.000	0.000	0.000
37	A	28	LEU	0	0.014	0.019	18.556	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	29	ALA	0	0.056	0.031	21.975	0.524	0.524	0.000	0.000	0.000	0.000
39	A	30	ALA	0	-0.005	-0.005	25.259	-0.312	-0.312	0.000	0.000	0.000	0.000
40	A	31	TYR	0	0.032	0.042	27.959	0.369	0.369	0.000	0.000	0.000	0.000
41	A	32	ASP	-1	-0.756	-0.869	31.278	-9.558	-9.558	0.000	0.000	0.000	0.000
42	A	33	LEU	0	0.048	0.027	33.771	0.148	0.148	0.000	0.000	0.000	0.000
43	A	34	ARG	1	0.818	0.869	32.693	9.488	9.488	0.000	0.000	0.000	0.000
44	A	35	PHE	0	-0.015	-0.014	30.588	0.114	0.114	0.000	0.000	0.000	0.000
45	A	36	ASN	0	0.006	0.008	36.714	0.068	0.068	0.000	0.000	0.000	0.000
46	A	37	ASP	-1	-0.871	-0.915	40.079	-7.234	-7.234	0.000	0.000	0.000	0.000
47	A	38	PRO	0	-0.016	-0.025	41.659	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	39	ALA	0	-0.028	-0.005	43.967	0.028	0.028	0.000	0.000	0.000	0.000
49	A	40	ALA	0	-0.033	-0.020	38.644	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	41	SER	0	-0.031	-0.015	37.972	-0.252	-0.252	0.000	0.000	0.000	0.000
51	A	42	GLY	0	0.019	-0.002	37.106	-0.231	-0.231	0.000	0.000	0.000	0.000
52	A	43	ALA	0	0.013	0.002	36.909	-0.189	-0.189	0.000	0.000	0.000	0.000
53	A	44	LEU	0	-0.015	0.003	32.401	-0.279	-0.279	0.000	0.000	0.000	0.000
54	A	45	ARG	1	0.947	0.972	32.426	8.568	8.568	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.020	0.005	32.345	-0.269	-0.269	0.000	0.000	0.000	0.000
56	A	47	ARG	1	0.946	0.973	29.335	10.041	10.041	0.000	0.000	0.000	0.000
57	A	48	ALA	0	-0.015	-0.007	28.271	-0.415	-0.415	0.000	0.000	0.000	0.000
58	A	49	ALA	0	0.016	0.011	27.365	-0.454	-0.454	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-0.996	-0.993	27.509	-10.954	-10.954	0.000	0.000	0.000	0.000
60	A	51	LEU	0	-0.064	-0.038	24.292	-0.402	-0.402	0.000	0.000	0.000	0.000
61	A	52	GLY	0	-0.016	0.001	23.078	-0.684	-0.684	0.000	0.000	0.000	0.000
62	A	53	VAL	0	-0.079	-0.042	23.347	-0.484	-0.484	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.920	-0.963	25.448	-10.484	-10.484	0.000	0.000	0.000	0.000
64	A	55	PRO	0	-0.072	-0.049	27.894	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.010	0.003	28.024	0.166	0.166	0.000	0.000	0.000	0.000
66	A	57	ASP	-1	-0.917	-0.968	31.840	-8.276	-8.276	0.000	0.000	0.000	0.000
67	A	58	ASP	-1	-0.807	-0.911	34.695	-8.468	-8.468	0.000	0.000	0.000	0.000
68	A	59	VAL	0	-0.048	-0.017	32.654	-0.357	-0.357	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.027	0.003	32.156	-0.337	-0.337	0.000	0.000	0.000	0.000
70	A	61	GLY	0	-0.031	-0.014	31.236	-0.184	-0.184	0.000	0.000	0.000	0.000
71	A	62	ILE	0	-0.055	-0.037	27.539	-0.404	-0.404	0.000	0.000	0.000	0.000
72	A	63	ALA	0	0.005	0.014	26.950	-0.438	-0.438	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.071	-0.029	25.761	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	65	ALA	0	-0.048	-0.023	22.732	-0.542	-0.542	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.799	-0.877	18.895	-15.948	-15.948	0.000	0.000	0.000	0.000
76	A	67	VAL	0	-0.005	-0.013	17.710	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	68	VAL	0	0.019	0.011	20.955	0.221	0.221	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.006	0.002	19.770	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	70	SER	0	-0.004	0.011	24.148	0.545	0.545	0.000	0.000	0.000	0.000
80	A	71	LEU	0	-0.016	-0.017	23.834	-0.209	-0.209	0.000	0.000	0.000	0.000
81	A	72	VAL	0	-0.007	-0.001	28.255	0.291	0.291	0.000	0.000	0.000	0.000
82	A	73	VAL	0	0.008	0.001	32.093	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	74	GLY	0	0.065	0.028	34.223	0.040	0.040	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.007	0.008	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	76	ALA	0	-0.005	-0.003	35.844	0.132	0.132	0.000	0.000	0.000	0.000
86	A	77	THR	0	-0.024	-0.016	32.029	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	78	LYS	1	0.984	0.987	34.079	8.033	8.033	0.000	0.000	0.000	0.000
88	A	79	ALA	0	0.025	0.023	36.451	0.010	0.010	0.000	0.000	0.000	0.000
89	A	80	VAL	0	0.003	0.013	31.623	0.033	0.033	0.000	0.000	0.000	0.000
90	A	81	ALA	0	0.017	0.011	32.086	-0.119	-0.119	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.001	-0.010	33.086	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	83	SER	0	-0.062	-0.042	35.286	0.164	0.164	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.009	-0.002	30.400	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.006	0.010	31.979	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	86	PRO	0	-0.027	-0.024	32.643	-0.143	-0.143	0.000	0.000	0.000	0.000
96	A	87	HIS	0	0.011	0.013	31.760	0.008	0.008	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.039	-0.004	26.797	-0.302	-0.302	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.050	0.025	25.511	0.337	0.337	0.000	0.000	0.000	0.000
99	A	90	ASP	-1	-0.813	-0.922	26.727	-11.089	-11.089	0.000	0.000	0.000	0.000
100	A	91	GLU	-1	-0.962	-0.969	22.041	-13.943	-13.943	0.000	0.000	0.000	0.000
101	A	92	ALA	0	-0.028	0.004	21.938	-0.811	-0.811	0.000	0.000	0.000	0.000
102	A	93	VAL	0	-0.048	-0.035	20.351	0.344	0.344	0.000	0.000	0.000	0.000
103	A	94	PHE	0	0.011	0.009	22.963	-0.168	-0.168	0.000	0.000	0.000	0.000
104	A	95	ILE	0	0.023	0.004	19.247	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	96	ASP	-1	-0.781	-0.898	23.763	-10.735	-10.735	0.000	0.000	0.000	0.000
106	A	97	LEU	0	0.026	0.012	21.732	-0.101	-0.101	0.000	0.000	0.000	0.000
107	A	98	ASN	0	-0.041	-0.018	25.716	0.130	0.130	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.037	-0.026	29.340	-0.289	-0.289	0.000	0.000	0.000	0.000
109	A	100	VAL	0	-0.014	-0.002	31.000	0.387	0.387	0.000	0.000	0.000	0.000
110	A	101	GLY	0	0.101	0.054	31.573	-0.325	-0.325	0.000	0.000	0.000	0.000
111	A	102	PRO	0	0.022	0.016	31.605	-0.102	-0.102	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.800	-0.895	32.760	-8.931	-8.931	0.000	0.000	0.000	0.000
113	A	104	THR	0	-0.045	-0.052	34.845	0.110	0.110	0.000	0.000	0.000	0.000
114	A	105	LYS	1	0.739	0.877	27.473	11.308	11.308	0.000	0.000	0.000	0.000
115	A	106	ALA	0	0.021	0.014	31.905	-0.171	-0.171	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.036	-0.022	33.823	0.098	0.098	0.000	0.000	0.000	0.000
117	A	108	ALA	0	-0.016	-0.007	31.621	0.093	0.093	0.000	0.000	0.000	0.000
118	A	109	ALA	0	-0.010	-0.008	30.684	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	110	GLY	0	-0.008	-0.008	31.651	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	111	ALA	0	0.005	0.002	34.590	0.149	0.149	0.000	0.000	0.000	0.000
121	A	112	ILE	0	-0.016	-0.001	28.612	0.073	0.073	0.000	0.000	0.000	0.000
122	A	113	ALA	0	-0.035	-0.013	32.121	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	114	THR	0	-0.088	-0.050	33.326	0.236	0.236	0.000	0.000	0.000	0.000
124	A	115	GLY	0	-0.015	0.004	33.477	0.236	0.236	0.000	0.000	0.000	0.000
125	A	116	LYS	1	0.834	0.905	30.546	10.196	10.196	0.000	0.000	0.000	0.000
126	A	117	GLY	0	0.033	0.035	27.439	-0.260	-0.260	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.025	-0.007	24.094	0.104	0.104	0.000	0.000	0.000	0.000
128	A	119	PHE	0	0.011	0.006	25.973	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	120	VAL	0	-0.059	-0.021	21.002	-0.245	-0.245	0.000	0.000	0.000	0.000
130	A	121	GLU	-1	-0.723	-0.835	24.280	-11.467	-11.467	0.000	0.000	0.000	0.000
131	A	122	GLY	0	0.028	0.010	22.918	-0.711	-0.711	0.000	0.000	0.000	0.000
132	A	123	ALA	0	-0.028	-0.020	22.926	0.748	0.748	0.000	0.000	0.000	0.000
133	A	124	VAL	0	0.023	0.020	21.968	-0.520	-0.520	0.000	0.000	0.000	0.000
134	A	125	MET	0	-0.007	0.000	21.259	0.981	0.981	0.000	0.000	0.000	0.000
135	A	126	ALA	0	-0.020	0.000	22.292	0.368	0.368	0.000	0.000	0.000	0.000
136	A	127	ARG	1	0.943	0.960	24.145	10.553	10.553	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.083	0.035	21.958	-0.112	-0.112	0.000	0.000	0.000	0.000
138	A	129	PRO	0	0.001	-0.003	22.771	-0.435	-0.435	0.000	0.000	0.000	0.000
139	A	130	PRO	0	-0.048	-0.025	23.338	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	131	TYR	0	-0.003	0.008	18.503	0.031	0.031	0.000	0.000	0.000	0.000
141	A	132	ALA	0	0.012	0.017	18.285	-0.907	-0.907	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.800	-0.894	14.414	-19.273	-19.273	0.000	0.000	0.000	0.000
143	A	134	LYS	1	0.787	0.878	11.783	22.791	22.791	0.000	0.000	0.000	0.000
144	A	135	VAL	0	-0.026	-0.009	15.613	0.195	0.195	0.000	0.000	0.000	0.000
145	A	136	PRO	0	0.024	0.025	16.898	-0.469	-0.469	0.000	0.000	0.000	0.000
146	A	137	ILE	0	-0.046	-0.029	17.334	1.337	1.337	0.000	0.000	0.000	0.000
147	A	138	LEU	0	0.038	0.032	17.895	-0.782	-0.782	0.000	0.000	0.000	0.000
148	A	139	VAL	0	0.022	-0.009	17.928	0.654	0.654	0.000	0.000	0.000	0.000
149	A	140	ALA	0	-0.002	-0.005	20.707	-0.320	-0.320	0.000	0.000	0.000	0.000
150	A	141	GLY	0	0.027	0.010	23.134	0.430	0.430	0.000	0.000	0.000	0.000
151	A	142	ARG	1	0.968	0.976	22.694	11.202	11.202	0.000	0.000	0.000	0.000
152	A	143	ARG	1	0.792	0.844	19.429	14.880	14.880	0.000	0.000	0.000	0.000
153	A	144	ALA	0	0.001	0.013	18.899	-0.803	-0.803	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.053	0.012	14.631	-0.754	-0.754	0.000	0.000	0.000	0.000
155	A	146	GLU	-1	-0.845	-0.873	14.580	-18.735	-18.735	0.000	0.000	0.000	0.000
156	A	147	VAL	0	0.023	-0.007	14.284	-1.266	-1.266	0.000	0.000	0.000	0.000
157	A	148	ALA	0	0.009	0.011	14.009	-0.510	-0.510	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.854	-0.934	9.178	-34.256	-34.256	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.796	0.880	9.670	16.273	16.273	0.000	0.000	0.000	0.000
160	A	151	LEU	0	0.004	-0.009	11.503	-0.166	-0.166	0.000	0.000	0.000	0.000
161	A	152	ASN	0	0.000	0.008	8.923	1.598	1.598	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.011	0.004	6.611	-3.025	-3.025	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.087	-0.032	7.630	-0.567	-0.567	0.000	0.000	0.000	0.000
164	A	155	GLY	0	-0.043	-0.014	8.851	1.759	1.759	0.000	0.000	0.000	0.000
165	A	156	MET	0	-0.030	-0.007	9.686	2.703	2.703	0.000	0.000	0.000	0.000
166	A	157	ASN	0	-0.041	-0.021	11.373	-2.498	-2.498	0.000	0.000	0.000	0.000
167	A	158	LEU	0	-0.005	0.002	13.148	2.049	2.049	0.000	0.000	0.000	0.000
168	A	159	GLU	-1	-0.913	-0.949	13.353	-19.143	-19.143	0.000	0.000	0.000	0.000
169	A	160	ALA	0	-0.008	-0.012	15.460	1.212	1.212	0.000	0.000	0.000	0.000
170	A	161	VAL	0	-0.014	-0.011	17.759	0.086	0.086	0.000	0.000	0.000	0.000
171	A	162	GLY	0	-0.007	-0.007	20.800	0.674	0.674	0.000	0.000	0.000	0.000
172	A	163	GLU	-1	-0.911	-0.952	22.507	-13.782	-13.782	0.000	0.000	0.000	0.000
173	A	164	THR	0	-0.046	-0.018	24.152	0.406	0.406	0.000	0.000	0.000	0.000
174	A	165	PRO	0	-0.040	-0.018	26.844	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	166	GLY	0	0.037	0.007	27.836	0.472	0.472	0.000	0.000	0.000	0.000
176	A	167	GLN	0	0.045	0.028	25.627	0.124	0.124	0.000	0.000	0.000	0.000
177	A	168	ALA	0	0.016	0.013	23.529	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	169	SER	0	-0.030	-0.047	25.102	0.161	0.161	0.000	0.000	0.000	0.000
179	A	170	SER	0	0.016	-0.014	28.279	0.342	0.342	0.000	0.000	0.000	0.000
180	A	171	LEU	0	0.002	0.013	22.990	0.271	0.271	0.000	0.000	0.000	0.000
181	A	172	LYS	1	0.892	0.933	26.067	11.472	11.472	0.000	0.000	0.000	0.000
182	A	173	MET	0	-0.029	-0.001	27.276	0.109	0.109	0.000	0.000	0.000	0.000
183	A	174	ILE	0	0.028	0.000	30.080	0.263	0.263	0.000	0.000	0.000	0.000
184	A	175	ARG	1	0.942	0.977	24.553	12.189	12.189	0.000	0.000	0.000	0.000
185	A	176	SER	0	-0.016	-0.012	29.102	0.088	0.088	0.000	0.000	0.000	0.000
186	A	177	VAL	0	0.028	0.020	31.810	0.227	0.227	0.000	0.000	0.000	0.000
187	A	178	MET	0	0.027	0.012	31.456	0.288	0.288	0.000	0.000	0.000	0.000
188	A	179	ILE	0	-0.050	-0.018	28.028	0.168	0.168	0.000	0.000	0.000	0.000
189	A	180	LYS	1	0.846	0.889	31.522	9.736	9.736	0.000	0.000	0.000	0.000
190	A	181	GLY	0	0.041	0.032	35.910	0.267	0.267	0.000	0.000	0.000	0.000
191	A	182	VAL	0	-0.001	-0.006	34.823	0.235	0.235	0.000	0.000	0.000	0.000
192	A	183	GLU	-1	-0.764	-0.833	36.287	-8.330	-8.330	0.000	0.000	0.000	0.000
193	A	184	ALA	0	0.021	0.007	38.347	0.195	0.195	0.000	0.000	0.000	0.000
194	A	185	LEU	0	0.008	0.002	39.756	0.197	0.197	0.000	0.000	0.000	0.000
195	A	186	LEU	0	-0.017	-0.004	38.382	0.179	0.179	0.000	0.000	0.000	0.000
196	A	187	ILE	0	0.003	0.001	41.538	0.165	0.165	0.000	0.000	0.000	0.000
197	A	188	GLU	-1	-0.912	-0.931	44.396	-6.382	-6.382	0.000	0.000	0.000	0.000
198	A	189	ALA	0	0.006	0.012	45.299	0.177	0.177	0.000	0.000	0.000	0.000
199	A	190	LEU	0	-0.003	-0.008	42.989	0.151	0.151	0.000	0.000	0.000	0.000
200	A	191	SER	0	-0.011	-0.024	47.268	0.176	0.176	0.000	0.000	0.000	0.000
201	A	192	SER	0	0.003	-0.016	49.721	0.196	0.196	0.000	0.000	0.000	0.000
202	A	193	ALA	0	-0.029	-0.015	49.769	0.140	0.140	0.000	0.000	0.000	0.000
203	A	194	GLU	-1	-0.878	-0.910	50.729	-5.880	-5.880	0.000	0.000	0.000	0.000
204	A	195	ARG	1	0.843	0.907	52.666	5.690	5.690	0.000	0.000	0.000	0.000
205	A	196	ALA	0	-0.042	-0.009	54.842	0.127	0.127	0.000	0.000	0.000	0.000
206	A	197	GLY	0	-0.016	0.007	55.532	0.066	0.066	0.000	0.000	0.000	0.000
207	A	198	VAL	0	-0.059	-0.040	52.661	0.012	0.012	0.000	0.000	0.000	0.000
208	A	199	THR	0	0.033	-0.016	47.839	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	200	GLU	-1	-0.767	-0.846	47.184	-6.768	-6.768	0.000	0.000	0.000	0.000
210	A	201	ARG	1	0.986	0.993	47.894	5.681	5.681	0.000	0.000	0.000	0.000
211	A	202	ILE	0	-0.009	0.012	46.766	-0.041	-0.041	0.000	0.000	0.000	0.000
212	A	203	LEU	0	0.028	0.019	42.576	-0.117	-0.117	0.000	0.000	0.000	0.000
213	A	204	ASP	-1	-0.831	-0.907	43.926	-6.729	-6.729	0.000	0.000	0.000	0.000
214	A	205	SER	0	-0.047	-0.025	45.267	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	206	VAL	0	0.004	0.007	40.628	-0.068	-0.068	0.000	0.000	0.000	0.000
216	A	207	GLN	0	-0.041	-0.018	38.318	-0.190	-0.190	0.000	0.000	0.000	0.000
217	A	208	GLU	-1	-0.953	-0.984	41.185	-6.670	-6.670	0.000	0.000	0.000	0.000
218	A	209	THR	0	-0.072	-0.038	42.006	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	210	PHE	0	-0.058	-0.036	37.323	-0.134	-0.134	0.000	0.000	0.000	0.000
220	A	211	PRO	0	0.026	0.015	37.509	-0.198	-0.198	0.000	0.000	0.000	0.000
221	A	212	GLY	0	-0.052	-0.015	33.834	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	213	LEU	0	-0.043	-0.016	31.133	-0.334	-0.334	0.000	0.000	0.000	0.000
223	A	214	ASP	-1	-0.787	-0.869	34.469	-7.736	-7.736	0.000	0.000	0.000	0.000
224	A	215	TRP	0	0.001	-0.048	36.273	-0.151	-0.151	0.000	0.000	0.000	0.000
225	A	216	ARG	1	0.723	0.841	38.695	7.016	7.016	0.000	0.000	0.000	0.000
226	A	217	ASP	-1	-0.844	-0.918	34.656	-8.553	-8.553	0.000	0.000	0.000	0.000
227	A	218	VAL	0	-0.071	-0.037	33.619	-0.131	-0.131	0.000	0.000	0.000	0.000
228	A	219	ALA	0	0.010	0.001	35.914	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	220	ASP	-1	-0.848	-0.919	38.027	-7.515	-7.515	0.000	0.000	0.000	0.000
230	A	221	TYR	0	-0.014	0.003	29.569	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	222	TYR	0	-0.018	-0.015	30.659	-0.144	-0.144	0.000	0.000	0.000	0.000
232	A	223	LEU	0	0.024	0.022	36.512	0.039	0.039	0.000	0.000	0.000	0.000
233	A	224	SER	0	-0.017	-0.003	36.404	0.037	0.037	0.000	0.000	0.000	0.000
234	A	225	ARG	1	0.844	0.909	29.549	9.698	9.698	0.000	0.000	0.000	0.000
235	A	226	THR	0	-0.018	-0.040	36.328	0.009	0.009	0.000	0.000	0.000	0.000
236	A	227	PHE	0	-0.022	-0.008	39.534	0.075	0.075	0.000	0.000	0.000	0.000
237	A	228	GLU	-1	-0.871	-0.932	35.594	-8.726	-8.726	0.000	0.000	0.000	0.000
238	A	229	HIS	0	-0.075	-0.052	33.333	-0.187	-0.187	0.000	0.000	0.000	0.000
239	A	230	GLY	0	0.065	0.042	36.948	-0.099	-0.099	0.000	0.000	0.000	0.000
240	A	231	ALA	0	0.026	0.016	39.366	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	232	ARG	1	0.911	0.951	34.148	8.840	8.840	0.000	0.000	0.000	0.000
242	A	233	ARG	1	0.858	0.912	31.983	8.931	8.931	0.000	0.000	0.000	0.000
243	A	234	VAL	0	0.043	0.021	36.296	-0.057	-0.057	0.000	0.000	0.000	0.000
244	A	235	THR	0	-0.047	-0.005	36.889	0.096	0.096	0.000	0.000	0.000	0.000
245	A	236	GLU	-1	-0.851	-0.922	31.650	-9.730	-9.730	0.000	0.000	0.000	0.000
246	A	237	MET	0	-0.066	-0.011	34.812	-0.225	-0.225	0.000	0.000	0.000	0.000
247	A	238	THR	0	-0.021	-0.018	37.072	0.201	0.201	0.000	0.000	0.000	0.000
248	A	239	GLU	-1	-0.885	-0.949	33.604	-9.268	-9.268	0.000	0.000	0.000	0.000
249	A	240	ALA	0	-0.015	-0.017	34.278	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	241	ALA	0	-0.014	-0.005	35.603	0.013	0.013	0.000	0.000	0.000	0.000
251	A	242	GLU	-1	-0.799	-0.895	38.637	-7.792	-7.792	0.000	0.000	0.000	0.000
252	A	243	THR	0	-0.047	-0.028	32.833	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	244	ILE	0	-0.047	-0.007	36.230	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	245	GLU	-1	-0.774	-0.869	37.849	-7.332	-7.332	0.000	0.000	0.000	0.000
255	A	246	SER	0	-0.105	-0.056	36.902	0.072	0.072	0.000	0.000	0.000	0.000
256	A	247	PHE	0	-0.049	-0.028	32.849	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	248	GLY	0	-0.007	0.002	38.881	0.076	0.076	0.000	0.000	0.000	0.000
258	A	249	LEU	0	-0.054	-0.016	38.254	0.166	0.166	0.000	0.000	0.000	0.000
259	A	250	ASN	0	0.016	0.001	42.138	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	251	ALA	0	0.044	0.024	40.477	-0.092	-0.092	0.000	0.000	0.000	0.000
261	A	252	PRO	0	-0.008	-0.001	42.188	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	253	MET	0	0.040	0.014	40.651	0.090	0.090	0.000	0.000	0.000	0.000
263	A	254	SER	0	0.022	0.008	37.962	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	255	ARG	1	0.748	0.834	40.263	7.445	7.445	0.000	0.000	0.000	0.000
265	A	256	ALA	0	0.081	0.044	43.570	0.043	0.043	0.000	0.000	0.000	0.000
266	A	257	ALA	0	0.019	0.015	39.978	0.054	0.054	0.000	0.000	0.000	0.000
267	A	258	CYS	0	-0.070	-0.033	40.843	0.002	0.002	0.000	0.000	0.000	0.000
268	A	259	GLU	-1	-0.911	-0.953	41.913	-6.429	-6.429	0.000	0.000	0.000	0.000
269	A	260	THR	0	-0.015	-0.019	43.496	0.090	0.090	0.000	0.000	0.000	0.000
270	A	261	ILE	0	-0.016	-0.010	38.211	0.038	0.038	0.000	0.000	0.000	0.000
271	A	262	ALA	0	-0.013	-0.010	42.463	0.019	0.019	0.000	0.000	0.000	0.000
272	A	263	ALA	0	-0.002	0.005	44.668	0.083	0.083	0.000	0.000	0.000	0.000
273	A	264	ALA	0	0.046	0.014	44.118	0.093	0.093	0.000	0.000	0.000	0.000
274	A	265	HIS	0	-0.077	-0.045	41.456	0.074	0.074	0.000	0.000	0.000	0.000
275	A	266	ALA	0	-0.026	-0.018	44.592	0.066	0.066	0.000	0.000	0.000	0.000
276	A	267	ALA	0	0.004	0.010	48.120	0.107	0.107	0.000	0.000	0.000	0.000
277	A	268	MET	0	0.002	0.003	42.853	0.102	0.102	0.000	0.000	0.000	0.000
278	A	269	LYS	1	0.863	0.916	45.641	6.638	6.638	0.000	0.000	0.000	0.000
279	A	270	ASP	-1	-0.882	-0.937	48.079	-6.246	-6.246	0.000	0.000	0.000	0.000
280	A	271	GLN	0	-0.039	-0.011	49.741	0.172	0.172	0.000	0.000	0.000	0.000
281	A	272	GLY	0	-0.036	-0.017	50.110	0.036	0.036	0.000	0.000	0.000	0.000
282	A	273	LEU	0	-0.021	0.012	45.579	-0.019	-0.019	0.000	0.000	0.000	0.000
283	A	274	SER	0	-0.007	-0.007	42.750	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	275	VAL	0	-0.001	-0.018	37.867	0.014	0.014	0.000	0.000	0.000	0.000
285	A	276	ASN	0	-0.046	-0.035	39.035	-0.297	-0.297	0.000	0.000	0.000	0.000
286	A	277	ASP	-1	-0.825	-0.903	40.476	-6.863	-6.863	0.000	0.000	0.000	0.000
287	A	278	GLY	0	0.023	0.021	40.880	0.097	0.097	0.000	0.000	0.000	0.000
288	A	279	TYR	0	-0.079	-0.098	41.673	0.126	0.126	0.000	0.000	0.000	0.000
289	A	280	ARG	1	0.946	0.970	42.798	7.120	7.120	0.000	0.000	0.000	0.000
290	A	281	GLY	0	0.026	0.033	45.569	0.174	0.174	0.000	0.000	0.000	0.000
291	A	282	PHE	0	-0.017	-0.025	40.527	0.115	0.115	0.000	0.000	0.000	0.000
292	A	283	VAL	0	0.022	0.011	45.300	0.085	0.085	0.000	0.000	0.000	0.000
293	A	284	PRO	0	-0.009	0.001	47.808	0.113	0.113	0.000	0.000	0.000	0.000
294	A	285	VAL	0	-0.020	-0.004	49.228	0.146	0.146	0.000	0.000	0.000	0.000
295	A	286	LEU	0	-0.006	-0.003	44.956	0.087	0.087	0.000	0.000	0.000	0.000
296	A	287	ALA	0	0.025	0.007	49.683	0.072	0.072	0.000	0.000	0.000	0.000
297	A	288	ARG	1	0.812	0.911	52.456	5.823	5.823	0.000	0.000	0.000	0.000
298	A	289	ARG	1	0.794	0.908	51.620	6.107	6.107	0.000	0.000	0.000	0.000
299	A	290	LEU	-1	-0.921	-0.935	48.339	-5.833	-5.833	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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