FMO DATABASE

FMODB ID: YMYZ2

Calculation Name: 3AY5-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AY5

Chain ID: A

ChEMBL ID:

UniProt ID: O95273

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	305
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4087732.984511
FMO2-HF: Nuclear repulsion	3965915.351707
FMO2-HF: Total energy	-121817.632804
FMO2-MP2: Total energy	-122169.161762

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:14:LEU)

Summations of interaction energy for fragment #1(A:14:LEU)

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.
-126.584	-118.666	7.138	-4.809	-10.246	-0.053

Interaction energy analysis for fragmet #1(A:14:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.823 / q_NPA : 0.915

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	16	SER	0	0.059	0.023	3.441	-2.539	-0.621	0.012	-0.923	-1.006	-0.001
7	A	20	GLN	0	-0.121	-0.086	3.038	-1.364	0.254	0.179	-0.677	-1.120	-0.007
69	A	82	PRO	0	-0.005	-0.009	2.574	-1.389	-0.561	1.087	-0.525	-1.390	-0.002
70	A	83	GLN	0	0.052	0.016	2.335	-8.319	-6.387	3.621	-2.253	-3.300	-0.017
71	A	84	GLU	-1	-0.825	-0.873	3.137	-21.524	-22.912	0.107	1.464	-0.182	-0.001
73	A	86	GLN	0	0.005	-0.002	2.484	-12.699	-9.738	2.133	-1.881	-3.213	-0.025
74	A	87	LYS	1	0.852	0.935	4.536	27.604	27.653	-0.001	-0.014	-0.035	0.000
4	A	17	PRO	0	0.031	0.014	6.258	-0.885	-0.885	0.000	0.000	0.000	0.000
5	A	18	LEU	0	0.088	0.035	7.312	0.023	0.023	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.853	-0.901	7.412	-27.758	-27.758	0.000	0.000	0.000	0.000
8	A	21	LEU	0	0.022	0.017	7.240	1.561	1.561	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.891	0.944	10.706	20.328	20.328	0.000	0.000	0.000	0.000
10	A	23	HIS	1	0.762	0.858	7.949	29.207	29.207	0.000	0.000	0.000	0.000
11	A	24	LEU	0	0.043	0.021	10.671	1.538	1.538	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.017	0.003	12.254	1.665	1.665	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.903	-0.943	13.312	-20.084	-20.084	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.891	-0.950	10.524	-25.075	-25.075	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.002	-0.006	15.112	1.187	1.187	0.000	0.000	0.000	0.000
16	A	29	ARG	1	0.861	0.921	17.741	17.102	17.102	0.000	0.000	0.000	0.000
17	A	30	LEU	0	-0.032	-0.005	16.516	0.983	0.983	0.000	0.000	0.000	0.000
18	A	31	LEU	0	0.006	0.007	17.955	0.727	0.727	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.017	0.027	21.584	0.701	0.701	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.057	-0.046	23.715	0.587	0.587	0.000	0.000	0.000	0.000
21	A	34	ARG	1	0.892	0.943	22.239	13.949	13.949	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.068	0.030	24.414	0.380	0.380	0.000	0.000	0.000	0.000
23	A	36	ARG	1	0.926	0.965	27.109	11.288	11.288	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.076	-0.035	29.495	0.493	0.493	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.074	0.054	29.269	-0.156	-0.156	0.000	0.000	0.000	0.000
26	A	39	GLU	-1	-0.919	-0.958	27.650	-10.511	-10.511	0.000	0.000	0.000	0.000
27	A	40	ALA	0	-0.046	-0.036	31.496	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	41	GLN	0	-0.010	-0.010	28.018	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.811	-0.917	33.089	-9.057	-9.057	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.080	-0.035	35.315	0.248	0.248	0.000	0.000	0.000	0.000
31	A	44	THR	0	-0.033	-0.021	38.056	0.144	0.144	0.000	0.000	0.000	0.000
32	A	45	GLU	-1	-0.867	-0.932	40.994	-6.652	-6.652	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.966	-0.970	40.802	-7.002	-7.002	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.003	0.006	36.243	-0.237	-0.237	0.000	0.000	0.000	0.000
35	A	48	ASN	0	0.004	-0.010	37.465	0.096	0.096	0.000	0.000	0.000	0.000
36	A	49	ARG	1	0.904	0.951	38.020	6.984	6.984	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.871	-0.930	38.653	-7.644	-7.644	0.000	0.000	0.000	0.000
38	A	51	MET	0	-0.011	-0.012	32.926	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.026	0.020	32.731	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	53	TRP	0	0.062	0.020	32.976	-0.331	-0.331	0.000	0.000	0.000	0.000
41	A	54	ARG	1	0.837	0.926	32.998	8.062	8.062	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.950	0.969	28.403	9.612	9.612	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.022	0.017	28.466	-0.394	-0.394	0.000	0.000	0.000	0.000
44	A	57	ASN	0	0.012	-0.003	28.776	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	58	GLU	-1	-0.915	-0.966	27.263	-10.107	-10.107	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.003	0.018	24.475	-0.464	-0.464	0.000	0.000	0.000	0.000
47	A	60	ALA	0	0.052	0.025	23.995	-0.491	-0.491	0.000	0.000	0.000	0.000
48	A	61	VAL	0	-0.024	0.003	24.968	-0.293	-0.293	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.065	-0.041	20.147	-0.341	-0.341	0.000	0.000	0.000	0.000
50	A	63	VAL	0	0.025	0.004	20.147	-0.584	-0.584	0.000	0.000	0.000	0.000
51	A	64	SER	0	0.022	-0.010	20.388	-0.383	-0.383	0.000	0.000	0.000	0.000
52	A	65	ARG	1	0.929	0.983	20.299	11.794	11.794	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.835	-0.899	15.346	-17.041	-17.041	0.000	0.000	0.000	0.000
54	A	67	ALA	0	0.037	0.020	16.924	-0.587	-0.587	0.000	0.000	0.000	0.000
55	A	68	THR	0	-0.012	-0.010	18.917	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.040	-0.025	14.929	0.077	0.077	0.000	0.000	0.000	0.000
57	A	70	LEU	0	0.006	-0.002	11.495	-0.411	-0.411	0.000	0.000	0.000	0.000
58	A	71	THR	0	0.041	0.000	15.124	-0.257	-0.257	0.000	0.000	0.000	0.000
59	A	72	ILE	0	-0.026	-0.001	18.295	0.101	0.101	0.000	0.000	0.000	0.000
60	A	73	VAL	0	-0.043	-0.007	12.185	0.115	0.115	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.023	-0.016	9.322	-0.714	-0.714	0.000	0.000	0.000	0.000
62	A	75	SER	0	-0.044	-0.018	15.346	0.348	0.348	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.104	-0.050	17.260	1.025	1.025	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.000	0.009	16.417	-0.922	-0.922	0.000	0.000	0.000	0.000
65	A	78	PRO	0	-0.029	-0.036	14.186	0.804	0.804	0.000	0.000	0.000	0.000
66	A	79	LEU	0	0.026	0.029	11.020	0.198	0.198	0.000	0.000	0.000	0.000
67	A	80	PRO	0	-0.001	0.015	8.543	-0.240	-0.240	0.000	0.000	0.000	0.000
68	A	81	SER	0	0.008	-0.032	6.342	-2.887	-2.887	0.000	0.000	0.000	0.000
72	A	85	THR	0	-0.021	-0.011	5.031	2.845	2.845	0.000	0.000	0.000	0.000
75	A	88	PHE	0	0.077	0.025	7.525	2.224	2.224	0.000	0.000	0.000	0.000
76	A	89	CYS	0	-0.016	-0.007	7.473	1.685	1.685	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.863	-0.928	6.776	-28.053	-28.053	0.000	0.000	0.000	0.000
78	A	91	GLN	0	-0.070	-0.039	10.326	0.906	0.906	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.028	0.020	12.575	1.461	1.461	0.000	0.000	0.000	0.000
80	A	93	HIS	0	-0.007	-0.023	10.985	2.529	2.529	0.000	0.000	0.000	0.000
81	A	94	ALA	0	-0.050	-0.018	14.341	1.237	1.237	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.006	0.000	16.249	1.096	1.096	0.000	0.000	0.000	0.000
83	A	96	ILE	0	0.027	0.012	17.786	0.964	0.964	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.948	0.979	18.065	14.427	14.427	0.000	0.000	0.000	0.000
85	A	98	ALA	0	-0.079	-0.050	19.810	0.698	0.698	0.000	0.000	0.000	0.000
86	A	99	PHE	0	0.043	0.008	22.233	0.547	0.547	0.000	0.000	0.000	0.000
87	A	100	ILE	0	0.011	0.006	21.267	0.526	0.526	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.039	-0.017	23.782	0.412	0.412	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.002	0.000	25.501	0.424	0.424	0.000	0.000	0.000	0.000
90	A	103	TYR	0	0.033	0.015	27.691	0.407	0.407	0.000	0.000	0.000	0.000
91	A	104	TYR	0	-0.008	-0.017	25.764	0.328	0.328	0.000	0.000	0.000	0.000
92	A	105	LEU	0	-0.072	-0.018	29.884	0.212	0.212	0.000	0.000	0.000	0.000
93	A	106	LEU	0	0.013	0.015	32.324	0.299	0.299	0.000	0.000	0.000	0.000
94	A	107	PRO	0	0.014	0.009	34.906	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.947	0.952	37.208	8.180	8.180	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.861	-0.915	39.713	-7.053	-7.053	0.000	0.000	0.000	0.000
97	A	110	GLN	0	-0.040	-0.029	39.957	0.161	0.161	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.016	0.004	42.025	0.068	0.068	0.000	0.000	0.000	0.000
99	A	112	ILE	0	-0.058	-0.035	40.458	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	113	THR	0	-0.006	-0.025	39.909	-0.223	-0.223	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.008	-0.009	38.180	-0.193	-0.193	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.804	0.904	32.679	8.859	8.859	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.883	0.936	35.231	7.319	7.319	0.000	0.000	0.000	0.000
104	A	117	LEU	0	0.012	0.018	35.363	-0.255	-0.255	0.000	0.000	0.000	0.000
105	A	118	VAL	0	-0.003	-0.003	31.932	-0.240	-0.240	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.903	0.980	30.812	8.988	8.988	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.013	-0.001	30.469	-0.328	-0.328	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.087	0.045	30.483	-0.304	-0.304	0.000	0.000	0.000	0.000
109	A	122	THR	0	-0.059	-0.055	26.254	-0.398	-0.398	0.000	0.000	0.000	0.000
110	A	123	LEU	0	-0.077	-0.035	26.035	-0.513	-0.513	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.853	-0.923	26.082	-10.474	-10.474	0.000	0.000	0.000	0.000
112	A	125	ILE	0	-0.050	-0.028	23.391	-0.366	-0.366	0.000	0.000	0.000	0.000
113	A	126	VAL	0	-0.032	-0.016	20.774	-0.576	-0.576	0.000	0.000	0.000	0.000
114	A	127	ASP	-1	-0.872	-0.928	21.433	-12.983	-12.983	0.000	0.000	0.000	0.000
115	A	128	GLY	0	0.059	0.033	22.618	-0.366	-0.366	0.000	0.000	0.000	0.000
116	A	129	MET	0	-0.057	-0.027	17.690	-0.452	-0.452	0.000	0.000	0.000	0.000
117	A	130	ALA	0	0.018	0.001	18.156	-0.818	-0.818	0.000	0.000	0.000	0.000
118	A	131	GLN	0	-0.056	-0.045	18.810	-0.391	-0.391	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.032	-0.008	18.125	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	133	MET	0	-0.009	-0.004	14.202	-0.690	-0.690	0.000	0.000	0.000	0.000
121	A	134	GLU	-1	-0.777	-0.848	15.120	-18.322	-18.322	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.025	-0.010	17.376	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	136	LEU	0	-0.053	-0.023	15.324	0.122	0.122	0.000	0.000	0.000	0.000
124	A	137	SER	0	-0.053	-0.047	13.416	-1.692	-1.692	0.000	0.000	0.000	0.000
125	A	138	VAL	-1	-0.960	-0.967	14.644	-17.013	-17.013	0.000	0.000	0.000	0.000
126	A	153	ASN	0	0.036	0.000	25.947	-0.090	-0.090	0.000	0.000	0.000	0.000
127	A	154	SER	0	0.036	0.022	25.258	0.171	0.171	0.000	0.000	0.000	0.000
128	A	155	VAL	0	0.047	0.022	21.216	0.266	0.266	0.000	0.000	0.000	0.000
129	A	156	TRP	0	-0.027	-0.015	21.645	0.310	0.310	0.000	0.000	0.000	0.000
130	A	157	VAL	0	0.011	0.017	26.541	0.282	0.282	0.000	0.000	0.000	0.000
131	A	158	ALA	0	0.054	0.036	26.761	0.330	0.330	0.000	0.000	0.000	0.000
132	A	159	CYS	0	-0.045	-0.028	25.154	0.109	0.109	0.000	0.000	0.000	0.000
133	A	160	GLN	0	-0.030	-0.022	27.915	0.348	0.348	0.000	0.000	0.000	0.000
134	A	161	GLN	0	0.003	-0.009	31.213	0.580	0.580	0.000	0.000	0.000	0.000
135	A	162	MET	0	-0.020	0.020	30.026	0.150	0.150	0.000	0.000	0.000	0.000
136	A	163	PRO	0	-0.014	-0.016	32.595	0.242	0.242	0.000	0.000	0.000	0.000
137	A	164	GLN	0	-0.005	0.007	35.323	0.439	0.439	0.000	0.000	0.000	0.000
138	A	165	ILE	0	-0.030	0.005	33.981	0.199	0.199	0.000	0.000	0.000	0.000
139	A	166	PRO	0	0.011	0.009	37.601	0.059	0.059	0.000	0.000	0.000	0.000
140	A	167	ARG	1	0.842	0.907	35.815	8.037	8.037	0.000	0.000	0.000	0.000
141	A	168	ASP	-1	-0.861	-0.949	40.883	-6.692	-6.692	0.000	0.000	0.000	0.000
142	A	169	ASN	0	0.078	0.012	43.657	-0.203	-0.203	0.000	0.000	0.000	0.000
143	A	170	LYS	1	0.803	0.913	44.940	5.978	5.978	0.000	0.000	0.000	0.000
144	A	171	ALA	0	-0.020	-0.020	44.265	0.029	0.029	0.000	0.000	0.000	0.000
145	A	172	ALA	0	-0.021	-0.013	42.113	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	173	ALA	0	0.052	0.023	43.545	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	174	LEU	0	-0.043	-0.025	46.655	0.058	0.058	0.000	0.000	0.000	0.000
148	A	175	LEU	0	-0.002	0.000	40.433	0.047	0.047	0.000	0.000	0.000	0.000
149	A	176	MET	0	0.016	0.007	40.498	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	177	LEU	0	0.029	0.012	44.964	0.058	0.058	0.000	0.000	0.000	0.000
151	A	178	THR	0	-0.167	-0.068	46.500	0.073	0.073	0.000	0.000	0.000	0.000
152	A	179	LYS	1	0.916	0.959	42.244	7.160	7.160	0.000	0.000	0.000	0.000
153	A	180	ASN	0	0.011	-0.005	45.439	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	181	VAL	0	-0.053	-0.036	48.253	0.103	0.103	0.000	0.000	0.000	0.000
155	A	182	ASP	-1	-0.888	-0.942	47.081	-6.410	-6.410	0.000	0.000	0.000	0.000
156	A	183	PHE	0	0.053	0.043	44.860	0.030	0.030	0.000	0.000	0.000	0.000
157	A	184	VAL	0	-0.004	-0.011	47.833	0.083	0.083	0.000	0.000	0.000	0.000
158	A	185	LYS	1	0.756	0.866	49.836	6.455	6.455	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.836	-0.905	47.102	-6.519	-6.519	0.000	0.000	0.000	0.000
160	A	187	ALA	0	0.045	0.024	50.086	0.051	0.051	0.000	0.000	0.000	0.000
161	A	188	HIS	0	-0.116	-0.071	51.353	0.045	0.045	0.000	0.000	0.000	0.000
162	A	189	GLU	-1	-0.872	-0.952	52.518	-5.936	-5.936	0.000	0.000	0.000	0.000
163	A	190	GLU	-1	-0.897	-0.924	49.264	-6.369	-6.369	0.000	0.000	0.000	0.000
164	A	191	MET	0	-0.027	-0.011	52.922	0.081	0.081	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.850	-0.922	55.771	-5.277	-5.277	0.000	0.000	0.000	0.000
166	A	193	GLN	0	-0.010	-0.008	53.551	0.035	0.035	0.000	0.000	0.000	0.000
167	A	194	ALA	0	-0.002	-0.001	54.923	0.061	0.061	0.000	0.000	0.000	0.000
168	A	195	VAL	0	-0.059	-0.029	56.816	0.064	0.064	0.000	0.000	0.000	0.000
169	A	196	GLU	-1	-1.006	-1.006	60.030	-5.183	-5.183	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.969	-0.982	55.812	-5.718	-5.718	0.000	0.000	0.000	0.000
171	A	198	SER	0	-0.078	-0.039	60.027	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	199	ASP	-1	-0.990	-0.993	62.126	-4.935	-4.935	0.000	0.000	0.000	0.000
173	A	200	PRO	-1	-0.982	-0.973	65.062	-4.585	-4.585	0.000	0.000	0.000	0.000
174	A	229	GLN	1	0.758	0.878	63.417	5.060	5.060	0.000	0.000	0.000	0.000
175	A	230	ASP	-1	-0.799	-0.897	60.021	-5.215	-5.215	0.000	0.000	0.000	0.000
176	A	231	LEU	0	-0.058	-0.046	55.552	0.025	0.025	0.000	0.000	0.000	0.000
177	A	232	TYR	0	0.035	0.016	59.282	0.013	0.013	0.000	0.000	0.000	0.000
178	A	233	TRP	0	0.010	-0.006	57.977	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	234	SER	0	-0.044	-0.040	63.855	0.064	0.064	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.897	-0.950	67.291	-4.445	-4.445	0.000	0.000	0.000	0.000
181	A	236	ASP	-1	-0.842	-0.916	68.885	-4.582	-4.582	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.843	-0.915	63.863	-5.029	-5.029	0.000	0.000	0.000	0.000
183	A	238	GLN	0	0.076	0.031	63.647	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	239	GLU	-1	-0.906	-0.958	66.243	-4.465	-4.465	0.000	0.000	0.000	0.000
185	A	240	LEU	0	-0.029	-0.027	64.240	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	241	ILE	0	0.071	0.034	61.296	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	242	ILE	0	0.001	0.020	63.056	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	243	PRO	0	-0.057	-0.037	64.860	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	244	CYS	0	-0.006	0.008	60.310	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.067	0.035	58.735	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.084	-0.034	60.817	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	247	LEU	0	0.023	0.006	59.845	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	248	VAL	0	0.053	0.047	55.441	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	249	ARG	1	0.926	0.970	57.566	5.070	5.070	0.000	0.000	0.000	0.000
195	A	250	ALA	0	-0.020	-0.012	59.736	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	251	SER	0	0.035	-0.002	55.903	-0.029	-0.029	0.000	0.000	0.000	0.000
197	A	252	LYS	1	0.891	0.958	54.562	5.654	5.654	0.000	0.000	0.000	0.000
198	A	253	ALA	0	-0.057	-0.027	56.360	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	254	CYS	0	-0.037	-0.012	57.708	0.034	0.034	0.000	0.000	0.000	0.000
200	A	255	LEU	0	0.046	0.031	51.420	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	256	LYS	1	0.930	0.961	54.241	5.497	5.497	0.000	0.000	0.000	0.000
202	A	257	LYS	1	0.895	0.955	55.893	5.141	5.141	0.000	0.000	0.000	0.000
203	A	258	ILE	0	0.066	0.028	53.864	0.034	0.034	0.000	0.000	0.000	0.000
204	A	259	ARG	1	0.950	0.972	50.443	6.128	6.128	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.030	-0.012	53.827	0.019	0.019	0.000	0.000	0.000	0.000
206	A	261	LEU	0	0.016	0.015	56.796	0.021	0.021	0.000	0.000	0.000	0.000
207	A	262	VAL	0	0.036	0.017	51.224	0.001	0.001	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.042	-0.026	53.221	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	264	GLU	-1	-0.986	-0.979	54.192	-5.252	-5.252	0.000	0.000	0.000	0.000
210	A	265	ASN	0	-0.042	-0.025	57.670	0.027	0.027	0.000	0.000	0.000	0.000
211	A	266	GLY	0	0.026	0.031	53.839	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	267	LYS	1	0.916	0.946	53.085	5.482	5.482	0.000	0.000	0.000	0.000
213	A	268	LYS	1	0.923	0.955	47.690	6.389	6.389	0.000	0.000	0.000	0.000
214	A	269	ASP	-1	-0.863	-0.938	48.616	-6.113	-6.113	0.000	0.000	0.000	0.000
215	A	270	GLN	0	-0.038	0.005	50.646	-0.066	-0.066	0.000	0.000	0.000	0.000
216	A	271	VAL	0	-0.017	-0.004	45.059	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	272	ALA	0	0.060	0.021	47.818	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	273	GLN	0	0.130	0.075	49.085	0.012	0.012	0.000	0.000	0.000	0.000
219	A	274	LEU	0	-0.065	-0.026	48.396	0.028	0.028	0.000	0.000	0.000	0.000
220	A	275	ASP	-1	-0.730	-0.832	44.699	-7.148	-7.148	0.000	0.000	0.000	0.000
221	A	276	ASP	-1	-0.905	-0.944	47.316	-6.173	-6.173	0.000	0.000	0.000	0.000
222	A	277	ILE	0	-0.023	-0.019	50.560	0.042	0.042	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.019	0.013	45.061	0.024	0.024	0.000	0.000	0.000	0.000
224	A	279	ASP	-1	-0.867	-0.943	44.323	-7.161	-7.161	0.000	0.000	0.000	0.000
225	A	280	ILE	0	-0.021	0.004	47.393	0.014	0.014	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.028	-0.047	49.764	0.112	0.112	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.860	-0.927	44.722	-7.051	-7.051	0.000	0.000	0.000	0.000
228	A	283	GLU	-1	-0.857	-0.922	47.655	-6.227	-6.227	0.000	0.000	0.000	0.000
229	A	284	ILE	0	-0.018	-0.002	49.878	0.068	0.068	0.000	0.000	0.000	0.000
230	A	285	SER	0	0.005	0.004	47.200	0.073	0.073	0.000	0.000	0.000	0.000
231	A	286	PRO	0	0.004	-0.002	46.160	0.026	0.026	0.000	0.000	0.000	0.000
232	A	287	SER	0	-0.018	-0.005	48.690	0.087	0.087	0.000	0.000	0.000	0.000
233	A	288	VAL	0	-0.029	-0.026	52.007	0.110	0.110	0.000	0.000	0.000	0.000
234	A	289	ASP	-1	-0.895	-0.941	47.060	-6.694	-6.694	0.000	0.000	0.000	0.000
235	A	290	ASP	-1	-0.916	-0.958	49.811	-6.347	-6.347	0.000	0.000	0.000	0.000
236	A	291	LEU	0	-0.089	-0.046	51.817	0.100	0.100	0.000	0.000	0.000	0.000
237	A	292	ALA	0	0.061	0.034	52.342	0.078	0.078	0.000	0.000	0.000	0.000
238	A	293	LEU	0	0.012	0.000	47.855	0.053	0.053	0.000	0.000	0.000	0.000
239	A	294	SER	0	-0.125	-0.071	52.310	0.061	0.061	0.000	0.000	0.000	0.000
240	A	295	ILE	0	0.002	-0.012	55.562	0.125	0.125	0.000	0.000	0.000	0.000
241	A	296	TYR	0	-0.018	-0.022	52.181	0.149	0.149	0.000	0.000	0.000	0.000
242	A	297	PRO	0	-0.039	0.016	56.138	0.003	0.003	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.046	-0.033	56.171	-0.093	-0.093	0.000	0.000	0.000	0.000
244	A	299	MET	0	0.027	0.044	58.420	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	300	SER	0	-0.036	-0.021	59.694	0.082	0.082	0.000	0.000	0.000	0.000
246	A	301	HIS	1	0.906	0.936	61.450	4.814	4.814	0.000	0.000	0.000	0.000
247	A	302	LEU	0	0.037	0.020	62.245	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.026	-0.032	56.481	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	304	VAL	0	0.078	0.057	59.037	-0.058	-0.058	0.000	0.000	0.000	0.000
250	A	305	ARG	1	0.850	0.940	60.534	4.743	4.743	0.000	0.000	0.000	0.000
251	A	306	ILE	0	-0.026	-0.015	57.784	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	307	ASN	0	0.024	-0.001	54.436	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	308	SER	0	0.050	0.015	57.441	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	309	ALA	0	-0.034	-0.025	59.943	0.017	0.017	0.000	0.000	0.000	0.000
255	A	310	LYS	1	0.890	0.951	53.680	5.890	5.890	0.000	0.000	0.000	0.000
256	A	311	LEU	0	0.060	0.040	55.125	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	312	VAL	0	-0.017	-0.012	57.341	0.013	0.013	0.000	0.000	0.000	0.000
258	A	313	SER	0	-0.045	-0.017	58.534	0.035	0.035	0.000	0.000	0.000	0.000
259	A	314	VAL	0	0.019	0.016	53.358	0.019	0.019	0.000	0.000	0.000	0.000
260	A	315	LEU	0	-0.003	-0.005	56.432	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	316	LYS	1	0.797	0.876	58.156	4.908	4.908	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.928	0.968	52.876	6.007	6.007	0.000	0.000	0.000	0.000
263	A	318	ALA	0	0.041	0.015	55.165	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	319	LEU	0	-0.045	-0.023	56.441	0.013	0.013	0.000	0.000	0.000	0.000
265	A	320	GLU	-1	-0.970	-0.975	59.747	-5.164	-5.164	0.000	0.000	0.000	0.000
266	A	321	ILE	0	0.014	0.002	54.166	0.029	0.029	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.050	-0.036	57.033	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	323	LYS	1	0.829	0.899	58.153	4.852	4.852	0.000	0.000	0.000	0.000
269	A	324	ALA	0	-0.014	0.008	59.448	0.073	0.073	0.000	0.000	0.000	0.000
270	A	325	SER	0	-0.033	-0.007	56.167	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	326	HIS	0	-0.042	-0.038	53.173	0.047	0.047	0.000	0.000	0.000	0.000
272	A	327	VAL	0	0.016	0.012	55.310	0.007	0.007	0.000	0.000	0.000	0.000
273	A	328	THR	0	-0.022	0.014	58.248	0.083	0.083	0.000	0.000	0.000	0.000
274	A	329	PRO	0	0.002	-0.017	61.430	-0.033	-0.033	0.000	0.000	0.000	0.000
275	A	330	GLN	0	-0.026	-0.041	61.526	-0.081	-0.081	0.000	0.000	0.000	0.000
276	A	331	PRO	0	-0.033	0.020	66.083	0.005	0.005	0.000	0.000	0.000	0.000
277	A	332	GLU	-1	-0.773	-0.904	68.664	-4.741	-4.741	0.000	0.000	0.000	0.000
278	A	333	ASP	-1	-0.893	-0.937	70.887	-4.319	-4.319	0.000	0.000	0.000	0.000
279	A	334	SER	0	-0.063	-0.062	67.178	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	335	TRP	0	0.006	-0.017	65.122	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	336	ILE	0	0.032	0.025	61.026	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	337	PRO	0	0.023	0.020	64.946	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	338	LEU	0	-0.009	0.007	68.175	0.009	0.009	0.000	0.000	0.000	0.000
284	A	339	LEU	0	0.010	-0.002	61.756	0.003	0.003	0.000	0.000	0.000	0.000
285	A	340	ILE	0	0.022	0.017	64.012	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	341	ASN	0	0.004	-0.001	66.211	0.003	0.003	0.000	0.000	0.000	0.000
287	A	342	ALA	0	-0.010	0.003	66.284	0.028	0.028	0.000	0.000	0.000	0.000
288	A	343	ILE	0	0.037	0.018	61.739	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	344	ASP	-1	-0.798	-0.887	65.199	-4.788	-4.788	0.000	0.000	0.000	0.000
290	A	345	HIS	0	-0.040	-0.011	68.066	0.047	0.047	0.000	0.000	0.000	0.000
291	A	346	CYS	0	-0.047	-0.022	65.080	0.021	0.021	0.000	0.000	0.000	0.000
292	A	347	MET	0	0.010	0.016	63.001	0.018	0.018	0.000	0.000	0.000	0.000
293	A	348	ASN	0	-0.028	-0.037	66.535	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	349	ARG	1	0.870	0.947	69.181	4.454	4.454	0.000	0.000	0.000	0.000
295	A	350	ILE	0	0.013	0.006	63.130	0.014	0.014	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.877	0.928	67.282	4.708	4.708	0.000	0.000	0.000	0.000
297	A	352	GLU	-1	-0.891	-0.950	69.112	-4.287	-4.287	0.000	0.000	0.000	0.000
298	A	353	LEU	0	-0.017	0.004	69.103	0.033	0.033	0.000	0.000	0.000	0.000
299	A	354	THR	0	-0.011	-0.013	65.730	-0.041	-0.041	0.000	0.000	0.000	0.000
300	A	355	GLN	0	0.025	0.015	68.984	-0.087	-0.087	0.000	0.000	0.000	0.000
301	A	356	SER	0	0.060	0.041	70.851	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	357	GLU	-1	-0.930	-0.962	66.047	-4.849	-4.849	0.000	0.000	0.000	0.000
303	A	358	LEU	0	-0.110	-0.068	66.067	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	359	GLU	-1	-0.950	-0.979	70.122	-4.249	-4.249	0.000	0.000	0.000	0.000
305	A	360	LEU	-1	-1.003	-0.978	72.199	-4.384	-4.384	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LEU)