FMO DATABASE

FMODB ID: G82M1

Calculation Name: 1T5O-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1T5O

Chain ID: A

ChEMBL ID:

UniProt ID: O29877

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5254228.839697
FMO2-HF: Nuclear repulsion	5122473.752274
FMO2-HF: Total energy	-131755.087423
FMO2-MP2: Total energy	-132141.094768

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-285.767	-277.05	2.473	-5.213	-5.974	-0.049

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.913

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	4	ARG	1	0.936	0.966	3.872	30.864	32.347	-0.010	-0.695	-0.778	-0.002
157	A	158	ARG	1	0.776	0.874	2.604	59.422	61.395	1.424	-1.152	-2.244	-0.007
162	A	163	ASP	-1	-0.827	-0.933	5.116	-50.892	-50.990	-0.001	-0.008	0.106	0.000
171	A	172	ARG	1	0.762	0.861	4.366	39.996	40.057	-0.001	-0.002	-0.058	0.000
203	A	204	GLU	-1	-0.974	-0.982	3.690	-42.794	-42.656	0.003	-0.066	-0.074	0.000
204	A	205	ASP	-1	-0.785	-0.866	2.421	-90.188	-85.000	1.059	-3.286	-2.960	-0.040
205	A	206	GLY	0	-0.033	-0.007	5.067	2.071	2.043	-0.001	-0.004	0.034	0.000
4	A	5	SER	0	-0.036	-0.036	6.626	0.919	0.919	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.037	-0.014	8.619	1.815	1.815	0.000	0.000	0.000	0.000
6	A	7	PHE	0	-0.053	-0.031	8.803	-1.469	-1.469	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.040	0.020	12.455	1.391	1.391	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.950	-0.976	12.353	-25.813	-25.813	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.959	-0.973	14.513	-16.829	-16.829	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.004	0.005	17.542	0.985	0.985	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.023	0.006	15.758	-1.062	-1.062	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.860	0.942	12.308	20.786	20.786	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.035	0.005	11.974	-0.654	-0.654	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.018	0.015	5.686	-0.037	-0.037	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.786	-0.872	10.278	-15.722	-15.722	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.040	0.005	11.018	0.678	0.678	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.086	-0.068	13.131	0.909	0.909	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.813	0.897	14.023	17.806	17.806	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.003	0.047	8.860	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.015	-0.024	12.461	1.423	1.423	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-1.004	-0.987	13.061	-16.348	-16.348	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.870	0.905	12.854	17.921	17.921	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.039	0.033	6.112	0.429	0.429	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.845	-0.909	10.045	-16.399	-16.399	0.000	0.000	0.000	0.000
25	A	26	VAL	0	0.008	0.003	8.855	-1.028	-1.028	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.047	-0.019	11.814	1.492	1.492	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.830	-0.932	14.935	-17.931	-17.931	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.083	-0.020	17.562	0.983	0.983	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.896	0.915	19.836	13.971	13.971	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.008	0.006	22.914	0.580	0.580	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.064	0.016	23.812	-0.525	-0.525	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.950	-0.970	25.046	-10.467	-10.467	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.865	-0.935	21.790	-13.525	-13.525	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.023	0.021	18.966	-0.461	-0.461	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.016	0.005	21.202	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.900	-0.941	23.635	-11.787	-11.787	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.001	0.004	17.809	-0.169	-0.169	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.024	0.007	18.957	-0.498	-0.498	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.854	0.920	20.645	11.391	11.391	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.831	0.912	18.213	15.466	15.466	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.043	-0.014	18.503	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	0.000	15.551	-0.739	-0.739	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.039	0.018	13.988	-1.470	-1.470	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.792	0.883	12.833	21.013	21.013	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.043	0.027	14.667	-1.119	-1.119	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.027	0.008	16.597	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.033	0.006	14.782	0.490	0.490	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.023	0.029	13.169	0.005	0.005	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.008	-0.018	14.859	0.449	0.449	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.870	-0.917	18.529	-14.263	-14.263	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.034	0.012	15.418	0.476	0.476	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.018	-0.015	17.368	0.292	0.292	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.010	-0.008	18.462	0.520	0.520	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.004	0.007	20.078	0.442	0.442	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.048	-0.011	14.108	0.498	0.498	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.034	0.009	20.070	0.255	0.255	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.042	-0.010	22.663	0.532	0.532	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.014	0.012	21.649	0.376	0.376	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.015	0.010	21.230	0.240	0.240	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.025	0.010	23.728	0.399	0.399	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.028	-0.015	26.954	0.461	0.461	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.777	0.860	23.262	13.542	13.542	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.832	-0.888	27.087	-11.192	-11.192	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.842	0.905	27.939	10.715	10.715	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.913	-0.948	31.149	-9.877	-9.877	0.000	0.000	0.000	0.000
66	A	67	PHE	0	-0.004	-0.007	31.619	0.181	0.181	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.011	-0.007	35.728	-0.054	-0.054	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.803	-0.903	38.835	-7.815	-7.815	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.021	-0.013	35.932	-0.291	-0.291	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.879	-0.945	37.010	-8.166	-8.166	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.956	-0.988	38.731	-8.041	-8.041	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.016	0.008	31.138	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.811	0.889	34.100	8.657	8.657	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.907	-0.941	35.391	-8.092	-8.092	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.067	-0.041	30.444	0.252	0.252	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.022	0.006	28.887	-0.207	-0.207	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.938	0.979	31.109	8.329	8.329	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.865	0.929	33.147	8.430	8.430	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.009	0.004	28.557	-0.072	-0.072	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.015	0.002	28.593	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.919	-0.955	29.486	-9.341	-9.341	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.048	-0.019	27.290	-0.046	-0.046	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.053	0.034	23.759	-0.160	-0.160	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.011	0.021	26.664	-0.255	-0.255	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.109	-0.073	28.555	0.095	0.095	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.047	-0.038	25.454	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.852	0.920	22.304	12.925	12.925	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.024	0.017	27.594	-0.204	-0.204	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.014	0.001	28.953	0.028	0.028	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.016	0.000	23.922	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.051	0.020	25.743	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.015	0.003	20.960	0.346	0.346	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.025	0.030	21.962	-0.267	-0.267	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.004	-0.004	23.437	0.119	0.119	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.009	-0.002	24.073	0.184	0.184	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.039	0.017	22.367	0.019	0.019	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.054	-0.017	23.220	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.955	-0.981	25.914	-10.499	-10.499	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.873	0.945	22.305	13.634	13.634	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.047	0.031	23.899	0.154	0.154	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.003	0.004	25.974	0.271	0.271	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.043	-0.022	29.439	0.329	0.329	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.022	-0.011	27.232	0.319	0.319	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.032	0.014	28.480	0.269	0.269	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.028	-0.035	29.959	0.354	0.354	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.871	0.945	31.881	10.304	10.304	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.004	0.022	33.164	0.130	0.130	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.904	-0.961	33.986	-7.885	-7.885	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.042	-0.041	34.547	0.090	0.090	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.035	0.004	32.566	-0.279	-0.279	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.957	-0.976	30.244	-10.609	-10.609	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.847	-0.884	29.412	-9.639	-9.639	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.014	-0.002	29.642	-0.349	-0.349	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.943	0.978	27.092	10.566	10.566	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.845	-0.926	24.282	-13.586	-13.586	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.047	-0.023	24.747	-0.562	-0.562	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.003	0.008	25.551	-0.298	-0.298	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.020	-0.010	18.639	-0.298	-0.298	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.934	0.978	20.583	11.921	11.921	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.850	-0.918	21.219	-13.379	-13.379	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.007	0.002	19.680	-0.432	-0.432	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.907	-0.970	16.311	-18.864	-18.864	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.816	0.913	16.349	12.292	12.292	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.049	-0.028	17.954	-0.444	-0.444	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.018	-0.009	13.692	-0.665	-0.665	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.862	-0.921	12.593	-26.180	-26.180	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.850	-0.949	14.528	-15.039	-15.039	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.779	-0.906	13.277	-20.577	-20.577	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.011	0.001	9.139	-0.702	-0.702	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.958	-0.975	11.860	-17.682	-17.682	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.837	0.918	14.556	17.984	17.984	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.042	-0.027	11.141	2.152	2.152	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.969	0.993	9.222	27.372	27.372	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.871	0.951	12.606	15.143	15.143	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.058	-0.017	15.392	0.759	0.759	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.027	0.015	13.130	0.665	0.665	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.895	-0.963	14.129	-17.541	-17.541	0.000	0.000	0.000	0.000
138	A	139	TYR	0	-0.092	-0.052	16.511	0.967	0.967	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.004	-0.012	17.686	0.777	0.777	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.004	0.011	15.595	0.345	0.345	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.930	-0.965	17.503	-13.843	-13.843	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.121	-0.054	20.444	0.808	0.808	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.021	0.010	16.173	0.009	0.009	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.870	-0.924	20.157	-12.551	-12.551	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.894	-0.957	20.231	-15.045	-15.045	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.012	0.003	20.104	0.735	0.735	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.749	-0.851	19.531	-13.347	-13.347	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.090	-0.038	18.965	-0.870	-0.870	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.028	0.006	16.702	0.679	0.679	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.026	-0.015	17.885	-0.473	-0.473	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.014	-0.027	14.607	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.007	-0.040	17.805	0.527	0.527	0.000	0.000	0.000	0.000
153	A	154	CYS	-1	-0.839	-0.840	17.736	-16.327	-16.327	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.014	-0.049	10.396	-0.643	-0.643	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.043	0.026	13.891	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.056	0.020	9.766	-0.097	-0.097	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.033	-0.017	7.221	-0.433	-0.433	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.065	-0.011	9.169	1.773	1.773	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.036	-0.021	10.322	1.189	1.189	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.013	0.028	10.404	-1.017	-1.017	0.000	0.000	0.000	0.000
163	A	164	TRP	0	-0.071	-0.015	6.059	2.109	2.109	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.022	-0.006	7.288	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.007	-0.017	10.075	0.203	0.203	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.011	-0.012	13.467	-0.140	-0.140	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.000	-0.008	9.458	0.134	0.134	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.051	0.037	9.455	-1.748	-1.748	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.030	-0.015	10.470	-0.055	-0.055	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.006	0.002	11.173	0.275	0.275	0.000	0.000	0.000	0.000
172	A	173	SER	0	0.062	0.024	9.264	-0.368	-0.368	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.001	0.008	12.054	0.828	0.828	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.006	0.000	10.589	0.629	0.629	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.978	-0.990	10.174	-27.885	-27.885	0.000	0.000	0.000	0.000
176	A	177	GLN	0	-0.064	-0.047	12.119	1.066	1.066	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.050	-0.021	14.712	1.186	1.186	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.808	0.924	16.223	16.358	16.358	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.873	-0.936	15.606	-16.773	-16.773	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.026	0.006	14.321	0.717	0.717	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.727	0.873	14.581	13.963	13.963	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.006	-0.001	12.637	0.661	0.661	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.020	-0.008	15.724	0.361	0.361	0.000	0.000	0.000	0.000
184	A	185	ALA	0	0.029	0.000	15.402	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.041	-0.004	17.546	0.686	0.686	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.825	-0.905	19.229	-12.888	-12.888	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.081	-0.039	19.677	-0.712	-0.712	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.794	0.882	21.560	11.399	11.399	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.010	-0.016	24.487	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.011	-0.008	20.663	-0.058	-0.058	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.068	-0.029	19.726	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	193	GLN	0	0.013	-0.038	16.214	-0.402	-0.402	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.062	0.039	15.079	-1.314	-1.314	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.016	-0.009	15.268	-0.937	-0.937	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.842	0.917	15.021	16.297	16.297	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.033	-0.008	11.381	-1.028	-1.028	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.009	-0.004	10.398	-2.592	-2.592	0.000	0.000	0.000	0.000
198	A	199	CYS	0	-0.018	-0.006	10.686	-0.896	-0.896	0.000	0.000	0.000	0.000
199	A	200	TRP	0	0.069	0.031	4.978	-1.889	-1.889	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.716	-0.851	5.918	-33.360	-33.360	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.008	0.012	5.629	-4.698	-4.698	0.000	0.000	0.000	0.000
202	A	203	MET	0	-0.012	-0.007	8.002	-0.446	-0.446	0.000	0.000	0.000	0.000
206	A	207	ILE	0	-0.021	-0.010	7.692	2.276	2.276	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.876	-0.932	10.182	-18.651	-18.651	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.026	-0.018	12.375	0.345	0.345	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.055	-0.016	14.637	0.750	0.750	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.011	-0.004	18.092	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.020	-0.008	19.188	0.767	0.767	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.006	-0.037	22.151	-0.170	-0.170	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.717	-0.867	23.182	-12.538	-12.538	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.031	-0.014	25.361	0.247	0.247	0.000	0.000	0.000	0.000
215	A	216	MET	0	-0.047	-0.026	26.053	0.201	0.201	0.000	0.000	0.000	0.000
216	A	217	VAL	0	0.089	0.042	24.488	0.044	0.044	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.000	0.009	26.849	0.120	0.120	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.038	-0.023	29.073	0.152	0.152	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.036	0.004	24.585	0.133	0.133	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.006	0.029	25.484	0.107	0.107	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.018	0.000	28.885	0.126	0.126	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.854	0.918	29.923	9.570	9.570	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.020	0.021	29.474	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.085	-0.038	24.973	0.017	0.017	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.011	-0.019	22.626	-0.484	-0.484	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.797	-0.871	22.731	-11.850	-11.850	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.749	0.843	20.712	13.114	13.114	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.032	-0.017	21.040	-0.272	-0.272	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.027	0.024	16.655	0.220	0.220	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.026	0.005	17.839	-0.609	-0.609	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.047	0.014	17.761	-0.238	-0.238	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.016	-0.019	18.301	0.756	0.756	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.890	-0.950	20.616	-14.052	-14.052	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.821	0.897	22.737	10.569	10.569	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.015	0.008	23.303	0.137	0.137	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.034	-0.011	27.229	0.113	0.113	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.843	0.911	31.096	8.262	8.262	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.829	-0.905	33.719	-8.631	-8.631	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.030	-0.026	31.030	0.033	0.033	0.000	0.000	0.000	0.000
240	A	241	VAL	0	0.040	0.026	24.260	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	242	PHE	0	-0.022	-0.012	26.879	0.215	0.215	0.000	0.000	0.000	0.000
242	A	243	ASN	0	0.026	0.000	20.299	-0.772	-0.772	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.933	0.977	21.222	13.641	13.641	0.000	0.000	0.000	0.000
244	A	245	ILE	0	-0.010	0.014	23.391	0.075	0.075	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.019	0.017	25.366	-0.267	-0.267	0.000	0.000	0.000	0.000
246	A	247	THR	0	0.005	-0.002	23.419	-0.161	-0.161	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.011	0.006	25.244	0.190	0.190	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.007	0.007	28.673	0.343	0.343	0.000	0.000	0.000	0.000
249	A	250	VAL	0	0.020	0.000	23.570	0.210	0.210	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.023	-0.015	26.847	0.235	0.235	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.018	-0.004	28.288	0.240	0.240	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.026	-0.011	29.131	0.249	0.249	0.000	0.000	0.000	0.000
253	A	254	ALA	0	0.061	0.024	26.920	0.136	0.136	0.000	0.000	0.000	0.000
254	A	255	LYS	1	0.807	0.895	28.947	9.142	9.142	0.000	0.000	0.000	0.000
255	A	256	HIS	0	-0.044	-0.020	32.051	0.225	0.225	0.000	0.000	0.000	0.000
256	A	257	HIS	0	-0.080	-0.056	30.689	0.373	0.373	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.077	-0.033	32.119	0.053	0.053	0.000	0.000	0.000	0.000
258	A	259	ILE	0	0.019	0.016	25.705	-0.048	-0.048	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.035	-0.009	25.030	0.030	0.030	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.043	0.015	24.174	-0.509	-0.509	0.000	0.000	0.000	0.000
261	A	262	TYR	0	0.019	-0.007	20.942	0.405	0.405	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.014	-0.006	20.915	-0.319	-0.319	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.010	0.015	16.681	0.251	0.251	0.000	0.000	0.000	0.000
264	A	265	ALA	0	0.007	-0.015	17.884	-0.535	-0.535	0.000	0.000	0.000	0.000
265	A	266	PRO	0	0.042	0.024	17.916	0.319	0.319	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.877	0.915	20.312	11.372	11.372	0.000	0.000	0.000	0.000
267	A	268	ALA	0	-0.031	-0.016	21.751	0.473	0.473	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.006	0.009	21.216	0.001	0.001	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.046	-0.023	23.586	0.438	0.438	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.826	-0.911	26.953	-9.745	-9.745	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.071	0.019	30.085	0.201	0.201	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.900	-0.950	32.438	-8.127	-8.127	0.000	0.000	0.000	0.000
273	A	274	ARG	1	0.809	0.924	33.297	8.902	8.902	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.024	-0.021	34.906	0.026	0.026	0.000	0.000	0.000	0.000
275	A	276	ALA	0	0.051	-0.004	34.043	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.866	0.917	35.001	7.562	7.562	0.000	0.000	0.000	0.000
277	A	278	ASP	-1	-0.859	-0.910	36.211	-7.857	-7.857	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.052	-0.014	30.922	-0.105	-0.105	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.013	-0.001	33.925	0.109	0.109	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.011	-0.003	30.534	-0.295	-0.295	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.848	-0.899	28.303	-10.368	-10.368	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.830	-0.925	30.697	-9.218	-9.218	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.820	0.896	25.347	10.932	10.932	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.036	0.011	28.277	0.397	0.397	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.860	0.896	30.733	8.029	8.029	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.928	-0.972	29.785	-9.791	-9.791	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.797	-0.893	26.646	-11.215	-11.215	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.002	-0.001	28.687	-0.121	-0.121	0.000	0.000	0.000	0.000
289	A	290	ILE	0	-0.110	-0.043	31.479	0.287	0.287	0.000	0.000	0.000	0.000
290	A	291	PHE	0	-0.011	-0.030	30.511	0.339	0.339	0.000	0.000	0.000	0.000
291	A	292	CYS	-1	-0.764	-0.836	26.520	-11.630	-11.630	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.030	0.021	25.452	0.147	0.147	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.948	0.971	26.364	9.657	9.657	0.000	0.000	0.000	0.000
294	A	295	ARG	1	0.884	0.946	29.792	9.839	9.839	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.027	-0.021	31.640	-0.074	-0.074	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.035	-0.019	30.151	0.109	0.109	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.030	0.032	34.085	0.164	0.164	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.012	-0.001	36.815	0.026	0.026	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.079	0.043	37.600	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.009	0.003	39.340	-0.203	-0.203	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.006	0.009	37.896	0.163	0.163	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.940	0.974	39.428	7.531	7.531	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.004	0.007	33.593	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.088	-0.045	35.447	0.240	0.240	0.000	0.000	0.000	0.000
305	A	306	ASN	0	-0.054	-0.046	28.699	-0.207	-0.207	0.000	0.000	0.000	0.000
306	A	307	PRO	0	0.054	0.043	30.778	-0.158	-0.158	0.000	0.000	0.000	0.000
307	A	308	ALA	0	0.012	-0.006	26.422	-0.270	-0.270	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.028	-0.020	23.466	-0.474	-0.474	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.799	-0.899	27.178	-10.387	-10.387	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.003	0.008	28.048	-0.302	-0.302	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.038	0.008	27.133	0.226	0.226	0.000	0.000	0.000	0.000
312	A	313	PRO	0	-0.013	0.009	29.396	-0.067	-0.067	0.000	0.000	0.000	0.000
313	A	314	LEU	0	0.036	-0.005	28.545	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.903	-0.942	31.290	-8.645	-8.645	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.049	-0.021	30.149	0.264	0.264	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.010	0.011	25.710	-0.302	-0.302	0.000	0.000	0.000	0.000
317	A	318	THR	0	-0.012	0.015	26.685	0.208	0.208	0.000	0.000	0.000	0.000
318	A	319	ALA	0	0.003	-0.007	24.787	0.229	0.229	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.034	-0.007	23.607	-0.291	-0.291	0.000	0.000	0.000	0.000
320	A	321	ILE	0	0.021	0.014	18.352	0.237	0.237	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.023	-0.002	20.155	-0.182	-0.182	0.000	0.000	0.000	0.000
322	A	323	GLU	-1	-0.754	-0.884	18.822	-14.522	-14.522	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.060	-0.042	20.129	0.380	0.380	0.000	0.000	0.000	0.000
324	A	325	GLY	0	0.010	0.010	22.749	0.451	0.451	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.020	0.033	22.277	-0.275	-0.275	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.066	-0.029	24.416	0.551	0.551	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.080	0.037	26.678	-0.130	-0.130	0.000	0.000	0.000	0.000
328	A	329	PRO	0	0.029	0.030	29.961	0.208	0.208	0.000	0.000	0.000	0.000
329	A	330	PRO	0	-0.022	-0.009	33.190	0.058	0.058	0.000	0.000	0.000	0.000
330	A	331	TYR	0	0.048	-0.021	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.854	-0.925	33.058	-8.421	-8.421	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.043	-0.013	35.967	0.087	0.087	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.049	-0.049	31.521	0.037	0.037	0.000	0.000	0.000	0.000
334	A	335	VAL	0	0.019	0.021	28.918	-0.263	-0.263	0.000	0.000	0.000	0.000
335	A	336	PRO	0	0.008	0.005	30.441	-0.242	-0.242	0.000	0.000	0.000	0.000
336	A	337	LYS	1	0.945	0.984	32.541	8.961	8.961	0.000	0.000	0.000	0.000
337	A	338	VAL	0	-0.037	-0.016	26.572	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.025	0.010	25.342	-0.287	-0.287	0.000	0.000	0.000	0.000
339	A	340	LYS	1	0.884	0.955	28.395	10.338	10.338	0.000	0.000	0.000	0.000
340	A	341	PHE	-1	-0.898	-0.940	29.401	-9.098	-9.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)