FMO DATABASE

FMODB ID: GV3M1

Calculation Name: 4Y9A-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Y9A

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Z520

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	255
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3225404.44914
FMO2-HF: Nuclear repulsion	3129116.76206
FMO2-HF: Total energy	-96287.68708
FMO2-MP2: Total energy	-96568.330101

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
-231.196	-228.284	0.259	-1.577	-1.594	-0.013

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.904

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	8	THR	0	0.012	0.014	2.836	-6.707	-3.838	0.260	-1.573	-1.556	-0.013
209	A	214	LYS	1	0.811	0.921	4.909	22.129	22.172	-0.001	-0.004	-0.038	0.000
4	A	9	PRO	0	0.022	0.022	4.918	3.340	3.340	0.000	0.000	0.000	0.000
5	A	10	LEU	0	-0.030	-0.018	7.427	1.245	1.245	0.000	0.000	0.000	0.000
6	A	11	MET	0	-0.001	0.015	11.050	1.071	1.071	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.018	0.012	14.065	0.621	0.621	0.000	0.000	0.000	0.000
8	A	13	GLY	0	0.016	-0.019	17.087	0.409	0.409	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.004	-0.002	20.402	0.627	0.627	0.000	0.000	0.000	0.000
10	A	15	TRP	0	0.028	0.003	23.133	0.432	0.432	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.878	0.924	25.790	11.644	11.644	0.000	0.000	0.000	0.000
12	A	17	MET	0	-0.015	0.001	28.496	0.081	0.081	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.072	-0.053	30.148	0.572	0.572	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.006	0.005	28.722	-0.264	-0.264	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.022	0.021	32.604	0.060	0.060	0.000	0.000	0.000	0.000
16	A	21	HIS	0	0.045	0.014	32.976	-0.216	-0.216	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.021	-0.016	33.304	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.870	-0.934	33.059	-8.786	-8.786	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.018	0.009	29.325	-0.281	-0.281	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.032	-0.011	28.796	-0.358	-0.358	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.021	0.004	29.725	-0.236	-0.236	0.000	0.000	0.000	0.000
22	A	27	HIS	0	-0.076	-0.038	25.405	0.154	0.154	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.025	0.002	23.957	-0.363	-0.363	0.000	0.000	0.000	0.000
24	A	29	GLN	0	-0.002	-0.008	25.197	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.902	0.967	27.144	9.748	9.748	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.028	0.010	21.510	-0.220	-0.220	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.026	-0.016	22.187	-0.487	-0.487	0.000	0.000	0.000	0.000
28	A	33	PHE	0	-0.071	-0.025	23.667	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.011	0.012	23.698	0.057	0.057	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.034	-0.001	17.494	-0.459	-0.459	0.000	0.000	0.000	0.000
31	A	36	ALA	0	0.019	-0.001	18.856	0.586	0.586	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.902	-0.968	17.449	-16.114	-16.114	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.953	0.970	14.043	17.444	17.444	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.768	-0.854	13.091	-18.106	-18.106	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.012	-0.014	12.625	-0.870	-0.870	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-1.000	-0.979	11.274	-26.283	-26.283	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.030	-0.011	8.365	-2.831	-2.831	0.000	0.000	0.000	0.000
38	A	43	VAL	0	-0.027	-0.016	7.684	-3.137	-3.137	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.765	-0.823	9.817	-22.521	-22.521	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.015	0.009	11.648	0.547	0.547	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.006	-0.008	15.135	0.466	0.466	0.000	0.000	0.000	0.000
42	A	47	VAL	0	-0.007	0.006	17.502	0.281	0.281	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.015	-0.014	19.919	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.018	0.023	23.129	0.348	0.348	0.000	0.000	0.000	0.000
45	A	50	PRO	0	0.060	0.028	26.768	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.028	-0.009	29.449	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.067	-0.042	31.618	0.016	0.016	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.794	-0.898	30.332	-9.385	-9.385	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.005	0.005	26.513	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.900	0.944	29.055	9.311	9.311	0.000	0.000	0.000	0.000
51	A	56	SER	0	0.021	0.003	31.743	0.127	0.127	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.029	0.011	25.140	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.032	0.036	27.163	0.198	0.198	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.074	-0.045	28.192	0.011	0.011	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.016	0.016	27.461	0.116	0.116	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.002	0.006	23.059	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.819	-0.901	25.916	-11.589	-11.589	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.038	-0.010	28.042	0.149	0.149	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.871	-0.961	27.669	-10.266	-10.266	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.750	0.875	24.771	10.597	10.597	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.001	0.014	22.691	-0.528	-0.528	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.922	0.963	17.249	15.697	15.697	0.000	0.000	0.000	0.000
63	A	68	ILE	0	-0.030	0.007	17.448	-0.970	-0.970	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.878	0.931	14.695	20.737	20.737	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.006	-0.037	18.778	0.275	0.275	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.032	0.002	21.275	-0.429	-0.429	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.005	0.011	22.741	0.446	0.446	0.000	0.000	0.000	0.000
68	A	73	GLN	0	-0.038	-0.049	24.078	-0.206	-0.206	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.782	-0.858	26.296	-10.353	-10.353	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.044	-0.026	26.564	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	76	SER	0	-0.046	-0.047	29.164	0.174	0.174	0.000	0.000	0.000	0.000
72	A	77	ALA	0	0.018	0.010	30.590	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	78	HIS	1	0.860	0.927	31.728	9.002	9.002	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.776	-0.884	32.551	-9.862	-9.862	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.010	-0.004	34.098	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.000	-0.001	37.399	0.027	0.027	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.025	-0.009	40.952	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	83	TYR	0	-0.002	0.001	38.321	0.058	0.058	0.000	0.000	0.000	0.000
79	A	84	THR	0	0.002	-0.011	39.552	-0.160	-0.160	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.021	0.017	39.272	0.041	0.041	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.849	-0.895	35.189	-9.106	-9.106	0.000	0.000	0.000	0.000
82	A	87	ILE	0	-0.007	-0.002	31.441	0.140	0.140	0.000	0.000	0.000	0.000
83	A	88	SER	0	0.027	-0.005	31.904	-0.293	-0.293	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.095	0.045	28.689	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.014	-0.021	28.976	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	91	MET	0	-0.067	-0.006	31.160	0.035	0.035	0.000	0.000	0.000	0.000
87	A	92	LEU	0	0.059	0.022	26.538	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.065	0.046	26.615	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	94	LYS	1	0.893	0.941	27.673	9.650	9.650	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.018	-0.002	28.826	0.130	0.130	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.782	0.889	24.911	11.497	11.497	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.035	0.011	23.504	-0.288	-0.288	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.019	-0.010	16.898	-0.311	-0.311	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.008	-0.035	13.587	-0.348	-0.348	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.025	-0.011	19.890	0.848	0.848	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.004	0.024	21.587	-0.513	-0.513	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.019	-0.020	22.635	0.653	0.653	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.078	0.035	23.482	-0.415	-0.415	0.000	0.000	0.000	0.000
99	A	104	HIS	0	-0.044	-0.025	23.617	0.166	0.166	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.008	-0.034	25.485	0.665	0.665	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.817	-0.898	27.317	-10.175	-10.175	0.000	0.000	0.000	0.000
102	A	107	ARG	1	0.823	0.919	28.738	10.416	10.416	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.807	0.882	24.370	12.026	12.026	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.014	0.009	30.774	0.454	0.454	0.000	0.000	0.000	0.000
105	A	110	TYR	0	-0.052	-0.034	33.309	0.329	0.329	0.000	0.000	0.000	0.000
106	A	111	HIS	0	-0.046	-0.035	33.612	0.048	0.048	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.000	0.013	34.921	0.021	0.021	0.000	0.000	0.000	0.000
108	A	113	GLU	-1	-0.848	-0.914	29.184	-10.552	-10.552	0.000	0.000	0.000	0.000
109	A	114	THR	0	0.009	-0.024	30.848	-0.242	-0.242	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.768	-0.885	27.335	-11.510	-11.510	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.861	-0.919	28.080	-9.900	-9.900	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.054	-0.016	30.314	-0.093	-0.093	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.032	0.023	24.938	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	119	ASN	0	-0.073	-0.046	24.860	0.036	0.036	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.028	-0.014	26.504	-0.206	-0.206	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.767	0.858	27.265	10.289	10.289	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.024	0.018	21.361	-0.250	-0.250	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.894	0.949	23.564	10.839	10.839	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.045	-0.012	25.634	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.006	-0.014	23.146	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	TYR	0	0.042	0.008	16.470	0.203	0.203	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.799	0.903	23.020	10.050	10.050	0.000	0.000	0.000	0.000
123	A	128	HIS	0	-0.069	-0.043	26.070	0.279	0.279	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.000	0.005	22.431	0.130	0.130	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.063	-0.017	21.584	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.018	0.009	15.511	-0.388	-0.388	0.000	0.000	0.000	0.000
127	A	132	PRO	0	-0.046	-0.020	18.887	0.169	0.169	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.008	-0.006	16.639	-0.798	-0.798	0.000	0.000	0.000	0.000
129	A	134	LEU	0	-0.007	0.010	18.454	0.980	0.980	0.000	0.000	0.000	0.000
130	A	135	CYS	0	-0.080	-0.025	19.095	-0.661	-0.661	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.023	0.011	19.316	0.592	0.592	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.037	0.008	21.503	-0.479	-0.479	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.707	-0.802	23.657	-11.927	-11.927	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.912	-0.968	26.382	-9.533	-9.533	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.015	-0.032	29.378	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.864	-0.928	31.081	-8.754	-8.754	0.000	0.000	0.000	0.000
137	A	142	VAL	0	-0.030	-0.018	28.130	0.070	0.070	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.824	0.912	21.719	12.024	12.024	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.973	-0.995	28.434	-8.672	-8.672	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.072	-0.035	31.684	0.133	0.133	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.023	0.002	28.514	0.071	0.071	0.000	0.000	0.000	0.000
142	A	147	ASN	0	0.013	0.010	27.574	-0.302	-0.302	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.022	-0.030	22.437	0.210	0.210	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.037	0.016	20.989	-0.341	-0.341	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.925	-0.954	22.657	-10.853	-10.853	0.000	0.000	0.000	0.000
146	A	151	HIS	0	-0.009	-0.004	25.253	0.113	0.113	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.008	-0.013	20.185	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.013	-0.020	18.815	-0.433	-0.433	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.019	0.005	21.717	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.044	0.022	23.587	-0.387	-0.387	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.031	-0.010	17.864	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.826	-0.919	21.075	-12.214	-12.214	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.031	-0.021	22.770	0.250	0.250	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.018	-0.003	23.109	0.218	0.218	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.004	-0.002	17.353	-0.088	-0.088	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.898	0.974	21.916	11.167	11.167	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.905	-0.967	25.257	-10.889	-10.889	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.023	0.023	19.361	0.188	0.188	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.029	0.023	21.333	-0.281	-0.281	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.037	0.003	16.656	-0.461	-0.461	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.891	-0.939	16.047	-16.355	-16.355	0.000	0.000	0.000	0.000
162	A	167	GLN	0	-0.045	-0.017	16.650	-0.119	-0.119	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.025	0.012	16.269	-0.940	-0.940	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.876	-0.941	11.027	-26.171	-26.171	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.070	-0.041	11.194	-1.812	-1.812	0.000	0.000	0.000	0.000
166	A	171	VAL	0	-0.036	-0.003	13.305	0.136	0.136	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.011	-0.013	12.637	-1.876	-1.876	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.012	0.010	13.801	1.590	1.590	0.000	0.000	0.000	0.000
169	A	174	ALA	0	-0.007	-0.010	14.683	-0.994	-0.994	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.000	-0.043	16.613	0.738	0.738	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.786	-0.871	18.362	-12.594	-12.594	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.029	0.021	20.211	0.450	0.450	0.000	0.000	0.000	0.000
173	A	178	VAL	0	0.036	0.000	23.003	0.331	0.331	0.000	0.000	0.000	0.000
174	A	179	TRP	0	-0.053	-0.017	23.342	0.536	0.536	0.000	0.000	0.000	0.000
175	A	180	ALA	0	-0.055	-0.032	24.721	0.319	0.319	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.012	0.014	23.840	-0.289	-0.289	0.000	0.000	0.000	0.000
177	A	182	GLY	0	-0.005	0.002	26.396	0.119	0.119	0.000	0.000	0.000	0.000
178	A	183	THR	0	-0.052	-0.049	29.446	0.435	0.435	0.000	0.000	0.000	0.000
179	A	184	GLY	0	-0.027	-0.003	29.409	-0.235	-0.235	0.000	0.000	0.000	0.000
180	A	185	LYS	1	0.912	0.971	28.714	9.321	9.321	0.000	0.000	0.000	0.000
181	A	186	VAL	0	0.019	0.000	23.263	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	187	CYS	0	0.012	0.033	20.092	0.018	0.018	0.000	0.000	0.000	0.000
183	A	188	GLY	0	0.045	0.032	20.711	-0.417	-0.417	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.063	0.021	15.239	-0.394	-0.394	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.904	-0.948	15.622	-16.293	-16.293	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.869	-0.933	17.697	-12.848	-12.848	0.000	0.000	0.000	0.000
187	A	192	ALA	0	-0.019	-0.016	15.799	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	193	GLN	0	0.022	-0.012	10.898	-1.258	-1.258	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.887	-0.933	14.313	-13.736	-13.736	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.001	0.001	16.852	-0.229	-0.229	0.000	0.000	0.000	0.000
191	A	196	CYS	0	-0.043	-0.022	12.022	-0.109	-0.109	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.031	0.017	12.380	-0.909	-0.909	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.014	0.000	13.334	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	199	ILE	0	-0.013	-0.007	14.391	0.299	0.299	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.741	0.834	8.000	29.331	29.331	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.009	0.002	12.986	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.910	0.941	15.810	13.562	13.562	0.000	0.000	0.000	0.000
198	A	203	LEU	0	-0.016	-0.012	12.591	0.427	0.427	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.049	-0.026	13.497	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.995	-0.998	15.115	-13.485	-13.485	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.077	-0.033	18.386	0.685	0.685	0.000	0.000	0.000	0.000
202	A	207	TYR	0	-0.053	-0.039	15.557	0.143	0.143	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.037	0.014	13.988	0.122	0.122	0.000	0.000	0.000	0.000
204	A	209	GLN	0	0.026	0.000	10.132	-1.679	-1.679	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.912	-0.938	9.350	-26.459	-26.459	0.000	0.000	0.000	0.000
206	A	211	LEU	0	-0.007	0.008	9.477	-1.710	-1.710	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.004	0.001	9.953	-1.437	-1.437	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.895	-0.948	5.709	-39.249	-39.249	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.004	0.011	6.734	-0.838	-0.838	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.813	0.897	8.290	28.067	28.067	0.000	0.000	0.000	0.000
212	A	217	ILE	0	0.011	0.000	9.551	2.611	2.611	0.000	0.000	0.000	0.000
213	A	218	GLN	0	-0.034	-0.027	11.145	0.210	0.210	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.012	0.002	13.414	1.096	1.096	0.000	0.000	0.000	0.000
215	A	220	GLY	0	0.005	-0.010	15.750	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.049	0.022	19.283	0.747	0.747	0.000	0.000	0.000	0.000
217	A	222	SER	0	-0.047	-0.032	21.327	-0.126	-0.126	0.000	0.000	0.000	0.000
218	A	223	VAL	0	0.010	0.014	17.391	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.951	0.960	20.506	11.458	11.458	0.000	0.000	0.000	0.000
220	A	225	SER	0	0.028	-0.018	19.974	-0.590	-0.590	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.021	-0.006	20.015	-0.339	-0.339	0.000	0.000	0.000	0.000
222	A	227	ASN	0	-0.037	-0.020	19.336	0.190	0.190	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.028	-0.005	14.580	-0.665	-0.665	0.000	0.000	0.000	0.000
224	A	229	ALA	0	0.062	0.036	14.471	-1.175	-1.175	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.941	-0.980	13.798	-15.956	-15.956	0.000	0.000	0.000	0.000
226	A	231	ILE	0	-0.007	-0.021	13.407	-0.698	-0.698	0.000	0.000	0.000	0.000
227	A	232	MET	0	-0.024	0.003	8.825	-0.592	-0.592	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.042	-0.002	8.928	-2.385	-2.385	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.796	0.914	9.493	16.742	16.742	0.000	0.000	0.000	0.000
230	A	235	PRO	0	-0.010	-0.003	6.340	-1.436	-1.436	0.000	0.000	0.000	0.000
231	A	236	ASP	-1	-0.824	-0.889	6.028	-29.225	-29.225	0.000	0.000	0.000	0.000
232	A	237	ILE	0	0.022	0.008	8.504	1.197	1.197	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.762	-0.837	6.104	-37.004	-37.004	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.016	-0.012	8.258	-0.212	-0.212	0.000	0.000	0.000	0.000
235	A	240	ALA	0	0.009	-0.010	11.149	0.904	0.904	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.018	0.008	14.950	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	242	VAL	0	-0.018	-0.007	17.566	0.720	0.720	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.085	0.042	20.022	0.361	0.361	0.000	0.000	0.000	0.000
239	A	244	GLY	0	0.026	0.009	23.807	-0.036	-0.036	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.003	-0.003	22.589	0.240	0.240	0.000	0.000	0.000	0.000
241	A	246	SER	0	-0.014	0.002	21.910	-0.201	-0.201	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.043	-0.010	23.291	0.048	0.048	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.892	-0.943	26.049	-10.623	-10.623	0.000	0.000	0.000	0.000
244	A	249	SER	0	0.009	-0.008	24.617	-0.527	-0.527	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.886	-0.945	23.501	-11.524	-11.524	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.842	-0.897	22.882	-12.759	-12.759	0.000	0.000	0.000	0.000
247	A	252	PHE	0	0.021	0.011	18.081	-0.664	-0.664	0.000	0.000	0.000	0.000
248	A	253	VAL	0	-0.014	-0.008	18.822	-0.884	-0.884	0.000	0.000	0.000	0.000
249	A	254	LYS	1	0.884	0.940	18.340	11.316	11.316	0.000	0.000	0.000	0.000
250	A	255	ILE	0	-0.017	-0.003	16.193	-0.672	-0.672	0.000	0.000	0.000	0.000
251	A	256	VAL	0	-0.017	-0.018	14.078	-1.273	-1.273	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.709	0.828	13.337	13.683	13.683	0.000	0.000	0.000	0.000
253	A	258	PHE	0	0.050	0.015	7.988	-0.166	-0.166	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.796	0.905	7.586	26.246	26.246	0.000	0.000	0.000	0.000
255	A	260	ASP	-2	-1.830	-1.905	13.996	-30.259	-30.259	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:6:THR)