FMO DATABASE

FMODB ID: Y7L52

Calculation Name: 1X7F-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HJ5

Base Structure: X-ray

Registration Date: 2025-10-11

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5838646.239778
FMO2-HF: Nuclear repulsion	5694275.746734
FMO2-HF: Total energy	-144370.493043
FMO2-MP2: Total energy	-144792.311416

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-131.008	-123.442	6.719	-4.862	-9.42	-0.049

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.782 / q_NPA : 0.895

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ARG	1	0.871	0.942	2.436	34.561	37.205	1.538	-1.750	-2.431	-0.019
4	A	4	LYS	1	0.849	0.934	5.189	33.267	33.364	-0.001	-0.006	-0.089	0.000
170	A	170	LYS	1	0.898	0.959	4.377	46.825	46.950	-0.001	-0.005	-0.118	0.000
174	A	174	ILE	0	-0.082	-0.033	4.325	-2.106	-1.958	-0.001	-0.026	-0.122	0.000
175	A	175	ARG	1	0.781	0.835	2.857	29.949	30.295	4.410	-1.282	-3.474	0.001
176	A	176	SER	0	-0.008	-0.011	3.881	2.917	2.162	0.047	0.968	-0.259	-0.001
221	A	221	ASP	-1	-0.889	-0.946	2.748	-65.883	-61.081	0.729	-2.720	-2.812	-0.030
222	A	222	ASP	-1	-0.757	-0.872	4.871	-34.502	-34.461	-0.001	-0.006	-0.033	0.000
244	A	244	TYR	0	-0.023	-0.013	4.688	-5.686	-5.568	-0.001	-0.035	-0.082	0.000
5	A	5	LEU	0	0.020	0.024	7.688	0.080	0.080	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.027	-0.005	11.230	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.032	-0.005	13.156	0.476	0.476	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.020	-0.008	16.738	-0.358	-0.358	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.041	-0.026	18.991	0.474	0.474	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.013	-0.025	21.404	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.030	0.016	24.548	0.410	0.410	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.765	-0.860	27.630	-9.652	-9.652	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.054	-0.020	28.290	0.500	0.500	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.034	-0.050	28.990	0.167	0.167	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.047	-0.039	30.673	0.230	0.230	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.886	0.923	28.640	8.790	8.790	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.866	-0.922	28.440	-9.322	-9.322	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.865	0.932	29.009	9.068	9.068	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.756	-0.846	24.716	-11.437	-11.437	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.001	0.006	24.085	-0.585	-0.585	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.011	0.009	25.040	-0.304	-0.304	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.004	0.004	20.663	-0.308	-0.308	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.023	0.009	19.757	-0.545	-0.545	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.015	-0.025	20.513	-0.535	-0.535	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.068	-0.029	22.736	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.049	0.018	17.610	-0.339	-0.339	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.016	0.014	17.673	-0.855	-0.855	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.822	0.925	18.355	11.674	11.674	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.816	0.903	18.576	14.477	14.477	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.033	0.023	14.992	-0.829	-0.829	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.033	-0.002	13.048	-2.057	-2.057	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.032	0.011	9.739	0.582	0.582	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.802	0.864	7.998	23.082	23.082	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.006	12.241	0.749	0.749	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.004	0.019	14.862	-0.510	-0.510	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.009	-0.018	16.499	0.752	0.752	0.000	0.000	0.000	0.000
37	A	37	CYS	0	0.007	0.017	20.167	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.002	-0.001	22.913	0.384	0.384	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.019	-0.014	25.322	0.055	0.055	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.016	-0.014	28.432	0.323	0.323	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.030	-0.003	32.235	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.062	-0.032	34.368	0.144	0.144	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.814	0.890	27.049	10.228	10.228	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.008	-0.012	34.382	0.195	0.195	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.860	0.902	34.635	7.795	7.795	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.843	-0.912	34.303	-8.549	-8.549	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.770	-0.851	30.667	-9.723	-9.723	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.009	-0.004	29.677	-0.328	-0.328	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.025	-0.013	28.971	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.016	0.011	29.248	-0.324	-0.324	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.864	-0.924	30.194	-9.039	-9.039	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.004	-0.001	23.855	-0.330	-0.330	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.913	0.950	25.268	9.805	9.805	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.877	-0.904	26.181	-9.725	-9.725	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.003	-0.012	23.005	-0.302	-0.302	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.004	0.004	20.329	-0.543	-0.543	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.031	-0.005	21.451	-0.688	-0.688	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.056	0.020	22.713	-0.200	-0.200	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.006	-0.001	18.529	-0.351	-0.351	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.863	0.924	18.067	12.040	12.040	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.895	-0.938	18.904	-12.839	-12.839	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.123	-0.072	19.390	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.088	-0.038	15.131	-0.973	-0.973	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.079	-0.029	14.005	-1.451	-1.451	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.770	-0.824	9.172	-25.863	-25.863	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.008	-0.018	13.288	-0.189	-0.189	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.046	-0.017	11.763	0.137	0.137	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.002	-0.005	15.491	0.459	0.459	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.844	-0.926	18.521	-13.928	-13.928	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.017	-0.003	20.323	0.430	0.430	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.023	0.022	23.828	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.016	-0.017	25.570	0.313	0.313	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.011	0.002	28.117	0.237	0.237	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.027	-0.019	31.042	0.331	0.331	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.039	0.015	27.813	0.130	0.130	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.848	-0.881	28.732	-9.293	-9.293	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.030	-0.033	29.978	0.297	0.297	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.065	-0.035	33.151	0.308	0.308	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	-0.009	30.367	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.058	-0.024	24.505	0.051	0.051	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.030	27.777	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.043	0.000	26.473	-0.174	-0.174	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.039	-0.045	23.567	-0.462	-0.462	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.854	-0.908	24.033	-9.971	-9.971	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.028	-0.013	19.517	0.119	0.119	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.018	-0.015	22.705	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.029	0.014	24.406	-0.215	-0.215	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.052	0.009	20.535	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.030	0.018	20.638	-0.359	-0.359	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.940	-0.965	21.584	-10.288	-10.288	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.091	-0.037	23.257	0.262	0.262	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.021	0.000	21.288	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.030	-0.011	18.242	-0.508	-0.508	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.815	-0.902	12.955	-17.676	-17.676	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.028	-0.028	13.839	-0.740	-0.740	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.025	0.007	15.084	0.540	0.540	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.745	0.869	15.018	14.810	14.810	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.038	-0.015	16.507	0.793	0.793	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.796	-0.886	17.888	-13.587	-13.587	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.027	-0.013	19.759	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.002	0.012	20.353	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.019	-0.031	20.996	0.548	0.548	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.820	-0.894	23.113	-10.955	-10.955	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.002	0.010	19.502	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.001	-0.003	19.336	-0.460	-0.460	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.083	-0.071	21.516	0.078	0.078	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.665	-0.816	16.552	-13.002	-13.002	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.016	-0.002	16.824	-0.488	-0.488	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.914	0.966	17.795	10.628	10.628	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.026	0.026	18.108	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.040	-0.030	13.118	-0.473	-0.473	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.071	-0.041	14.947	-1.127	-1.127	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.010	-0.005	15.720	0.817	0.817	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.012	-0.025	18.279	-0.438	-0.438	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.006	0.000	19.292	0.289	0.289	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.011	0.010	15.302	-0.230	-0.230	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.044	-0.002	13.959	-1.056	-1.056	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.910	0.944	8.679	20.868	20.868	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.007	-0.002	12.047	0.937	0.937	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.772	-0.892	10.695	-21.801	-21.801	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.022	-0.016	12.070	1.157	1.157	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.016	-0.016	13.251	-1.643	-1.643	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.057	-0.019	10.899	0.032	0.032	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.007	0.006	14.073	0.138	0.138	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.025	0.006	17.349	1.074	1.074	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.737	-0.827	18.294	-14.849	-14.849	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.009	-0.004	19.335	0.567	0.567	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.036	-0.032	18.483	-0.801	-0.801	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.027	-0.043	16.482	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.058	0.023	11.193	0.152	0.152	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.840	-0.905	14.939	-16.572	-16.572	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.009	-0.002	17.359	0.493	0.493	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.004	0.016	14.640	0.230	0.230	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.048	-0.040	11.586	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.083	-0.032	15.923	0.272	0.272	0.000	0.000	0.000	0.000
136	A	136	HIS	0	0.016	0.013	18.971	0.787	0.787	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.004	-0.010	18.141	-0.648	-0.648	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.009	0.013	14.779	0.213	0.213	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.021	0.020	11.948	-1.416	-1.416	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.911	0.936	7.518	24.550	24.550	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.050	-0.026	7.419	-1.729	-1.729	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.023	-0.003	8.324	-0.870	-0.870	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.020	0.000	8.780	0.619	0.619	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.027	-0.014	5.981	-2.583	-2.583	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.003	0.003	7.900	1.952	1.952	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.023	-0.010	9.227	-1.929	-1.929	0.000	0.000	0.000	0.000
147	A	147	HIS	0	0.006	0.012	11.966	2.349	2.349	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.034	0.027	14.828	0.050	0.050	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.017	0.020	17.989	-0.506	-0.506	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.026	0.007	19.779	0.161	0.161	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.034	0.013	23.551	0.109	0.109	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.004	0.032	26.316	0.377	0.377	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.929	0.964	27.862	8.841	8.841	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.087	-0.070	28.623	0.353	0.353	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.048	-0.029	27.173	0.048	0.048	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.026	0.014	23.109	-0.243	-0.243	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.048	-0.022	18.006	0.252	0.252	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.014	0.006	21.925	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.057	-0.005	16.884	-0.347	-0.347	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.853	-0.939	18.908	-14.330	-14.330	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.108	-0.069	19.777	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.064	0.024	13.057	-0.457	-0.457	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.011	0.030	14.520	-1.325	-1.325	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.894	0.938	14.724	12.853	12.853	0.000	0.000	0.000	0.000
165	A	165	CYS	0	-0.079	-0.029	15.551	-0.230	-0.230	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.036	0.006	10.923	-0.792	-0.792	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.928	-0.974	10.820	-21.179	-21.179	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.775	0.895	12.463	14.648	14.648	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.045	0.013	8.439	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.878	0.937	8.767	16.126	16.126	0.000	0.000	0.000	0.000
172	A	172	HIS	1	0.815	0.898	9.721	19.895	19.895	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.014	0.001	6.029	0.440	0.440	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.020	0.016	6.605	-2.849	-2.849	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.011	-0.008	9.192	1.717	1.717	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.003	0.008	12.499	-0.589	-0.589	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.034	-0.013	14.956	0.281	0.281	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.006	0.001	17.509	0.268	0.268	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.001	-0.025	21.105	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	HIS	0	-0.024	-0.026	22.838	0.588	0.588	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.057	-0.019	26.036	0.466	0.466	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.037	-0.004	24.451	0.323	0.323	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.002	-0.011	26.488	0.122	0.122	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.034	-0.005	26.664	0.225	0.225	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.062	0.020	25.102	-0.543	-0.543	0.000	0.000	0.000	0.000
189	A	189	PRO	0	-0.017	-0.011	24.203	0.240	0.240	0.000	0.000	0.000	0.000
190	A	190	TRP	0	-0.013	-0.015	26.297	0.332	0.332	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.864	-0.922	29.943	-8.830	-8.830	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.079	-0.040	30.581	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.014	-0.012	26.779	-0.638	-0.638	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.859	-0.909	28.818	-9.504	-9.504	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.042	0.031	25.544	-0.204	-0.204	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.068	-0.032	21.449	0.067	0.067	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.032	-0.012	18.992	-0.446	-0.446	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.007	-0.020	15.732	0.163	0.163	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.003	0.015	16.950	0.440	0.440	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.719	-0.825	20.043	-11.183	-11.183	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.902	-0.965	21.144	-14.062	-14.062	0.000	0.000	0.000	0.000
202	A	202	HIS	0	-0.013	-0.017	16.207	0.026	0.026	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.769	0.852	21.762	11.624	11.624	0.000	0.000	0.000	0.000
204	A	204	ASN	0	-0.037	-0.026	24.521	0.403	0.403	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.028	0.034	21.378	0.184	0.184	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.043	0.029	23.229	-0.147	-0.147	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.035	0.024	18.666	-0.591	-0.591	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.817	-0.940	18.114	-14.896	-14.896	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.008	-0.001	17.801	-1.067	-1.067	0.000	0.000	0.000	0.000
210	A	210	GLN	0	0.007	-0.001	17.757	-1.066	-1.066	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.019	0.002	13.914	-0.993	-0.993	0.000	0.000	0.000	0.000
212	A	212	LYS	1	0.784	0.872	13.190	14.448	14.448	0.000	0.000	0.000	0.000
213	A	213	HIS	0	0.026	0.030	14.018	-1.443	-1.443	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.002	0.005	11.315	-0.951	-0.951	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.006	-0.010	7.548	-0.880	-0.880	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.011	0.001	9.535	-2.588	-2.588	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.013	-0.008	10.995	-0.443	-0.443	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.035	-0.007	7.874	-0.111	-0.111	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.042	-0.033	7.030	-5.235	-5.235	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.008	0.021	7.791	0.585	0.585	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.004	-0.005	7.039	2.157	2.157	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.024	-0.009	10.744	0.251	0.251	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.026	0.016	13.508	0.573	0.573	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.040	0.037	17.252	0.134	0.134	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.000	0.008	19.233	-0.119	-0.119	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.030	0.001	21.835	-0.431	-0.431	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.071	-0.055	24.007	0.686	0.686	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.063	0.021	21.547	0.291	0.291	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.017	-0.033	23.521	0.167	0.167	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.795	-0.904	23.698	-12.860	-12.860	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.836	-0.906	23.785	-11.761	-11.761	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.737	-0.837	21.652	-12.944	-12.944	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.008	-0.009	19.051	-0.882	-0.882	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.972	-0.988	18.989	-13.617	-13.617	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.854	0.916	20.039	11.704	11.704	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.025	-0.012	15.384	-0.771	-0.771	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.008	-0.004	15.647	-1.317	-1.317	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.064	-0.028	16.456	-0.955	-0.955	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.040	0.003	14.605	0.079	0.079	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.028	-0.020	11.543	-3.395	-3.395	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.881	0.930	8.988	27.231	27.231	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.054	-0.016	8.428	-0.184	-0.184	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.035	0.033	11.665	0.644	0.644	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.032	0.016	14.572	0.250	0.250	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.005	0.003	17.665	0.013	0.013	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.900	0.937	20.894	12.400	12.400	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.055	-0.035	23.808	0.228	0.228	0.000	0.000	0.000	0.000
251	A	251	HIS	0	0.038	0.024	27.004	0.216	0.216	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.033	-0.031	29.078	0.049	0.049	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.000	0.012	33.173	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.879	-0.943	36.760	-8.148	-8.148	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.972	-0.997	39.573	-7.780	-7.780	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.055	-0.011	34.848	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	0.022	-0.002	36.999	-0.072	-0.072	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.804	-0.910	35.307	-9.287	-9.287	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.096	-0.041	34.130	-0.299	-0.299	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.768	-0.852	33.030	-8.924	-8.924	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.943	0.982	31.083	8.731	8.731	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.891	0.963	29.492	9.185	9.185	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.010	-0.011	28.377	-0.465	-0.465	0.000	0.000	0.000	0.000
264	A	264	THR	0	0.005	-0.025	26.835	-0.417	-0.417	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.003	0.007	25.035	-0.555	-0.555	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.060	-0.027	24.227	-0.171	-0.171	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.850	-0.908	23.977	-12.049	-12.049	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.034	-0.008	16.354	-0.340	-0.340	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.003	0.032	20.315	0.428	0.428	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.004	-0.013	18.592	-0.985	-0.985	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.825	0.938	20.063	14.485	14.485	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.754	0.829	21.271	10.730	10.730	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.025	0.002	22.138	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.828	-0.860	22.972	-11.384	-11.384	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.010	-0.003	22.806	0.355	0.355	0.000	0.000	0.000	0.000
276	A	276	THR	0	-0.013	-0.005	26.067	0.385	0.385	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.810	-0.919	27.595	-10.352	-10.352	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.025	0.003	28.674	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.006	0.000	28.331	0.132	0.132	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.035	0.028	22.867	-0.233	-0.233	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.832	0.876	25.330	10.867	10.867	0.000	0.000	0.000	0.000
282	A	282	SER	0	0.057	0.011	24.343	-0.506	-0.506	0.000	0.000	0.000	0.000
283	A	283	THR	0	-0.047	-0.042	25.611	0.343	0.343	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.846	-0.904	24.148	-11.487	-11.487	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.056	0.044	26.198	0.341	0.341	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.916	0.955	28.523	10.157	10.157	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.748	0.849	27.812	11.575	11.575	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.871	0.948	27.248	11.736	11.736	0.000	0.000	0.000	0.000
289	A	289	TYR	0	-0.013	-0.036	29.193	0.407	0.407	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.939	0.983	34.150	8.887	8.887	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.917	-0.963	36.890	-8.164	-8.164	0.000	0.000	0.000	0.000
292	A	292	TYR	0	-0.025	-0.006	35.590	0.191	0.191	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.868	-0.930	39.150	-7.372	-7.372	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.019	-0.012	34.631	-0.205	-0.205	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.027	0.013	40.369	0.047	0.047	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.022	-0.002	42.379	-0.166	-0.166	0.000	0.000	0.000	0.000
297	A	297	ARG	1	0.818	0.879	37.562	8.375	8.375	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.898	-0.951	43.922	-6.840	-6.840	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.019	0.003	40.764	-0.163	-0.163	0.000	0.000	0.000	0.000
300	A	300	VAL	0	-0.006	-0.011	38.498	0.167	0.167	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.026	-0.008	39.017	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	302	GLN	0	0.008	0.021	35.057	-0.431	-0.431	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.860	-0.943	34.521	-8.596	-8.596	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.759	0.852	24.498	11.987	11.987	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.058	0.021	27.810	0.028	0.028	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.023	-0.007	28.877	-0.156	-0.156	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.006	-0.003	27.611	-0.294	-0.294	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.045	0.015	30.235	0.375	0.375	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.006	-0.006	31.517	-0.373	-0.373	0.000	0.000	0.000	0.000
310	A	310	GLY	0	-0.023	0.005	33.684	0.313	0.313	0.000	0.000	0.000	0.000
311	A	311	ASN	0	0.045	0.013	36.217	0.005	0.005	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.001	-0.041	39.357	-0.179	-0.179	0.000	0.000	0.000	0.000
313	A	313	SER	0	-0.053	-0.016	42.176	0.090	0.090	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.015	0.003	36.219	0.071	0.071	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.013	0.004	39.781	-0.099	-0.099	0.000	0.000	0.000	0.000
316	A	316	LYS	1	0.882	0.947	35.653	8.641	8.641	0.000	0.000	0.000	0.000
317	A	317	TYR	0	-0.042	-0.043	34.059	-0.350	-0.350	0.000	0.000	0.000	0.000
318	A	318	LYS	1	0.876	0.967	35.391	7.834	7.834	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.022	-0.002	34.164	-0.113	-0.113	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.846	-0.901	30.310	-10.515	-10.515	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.021	0.033	26.327	0.230	0.230	0.000	0.000	0.000	0.000
322	A	322	GLN	0	-0.043	-0.042	28.136	-0.195	-0.195	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.065	0.040	23.842	0.145	0.145	0.000	0.000	0.000	0.000
324	A	324	ILE	0	-0.018	0.003	27.475	-0.259	-0.259	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.010	-0.003	24.530	-0.250	-0.250	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.815	0.904	28.548	9.759	9.759	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.878	-0.941	32.051	-8.215	-8.215	0.000	0.000	0.000	0.000
328	A	328	MET	0	-0.098	-0.041	33.026	0.018	0.018	0.000	0.000	0.000	0.000
329	A	329	PRO	0	0.040	0.013	37.770	0.031	0.031	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.032	0.039	40.047	-0.207	-0.207	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.803	-0.877	39.229	-7.932	-7.932	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.817	-0.921	40.643	-7.310	-7.310	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.758	0.860	40.368	7.822	7.822	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.786	0.880	34.218	8.889	8.889	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.010	0.020	37.372	0.292	0.292	0.000	0.000	0.000	0.000
336	A	336	ILE	0	0.046	0.024	34.854	-0.315	-0.315	0.000	0.000	0.000	0.000
337	A	337	VAL	0	-0.046	-0.023	32.022	0.183	0.183	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.081	0.023	31.753	0.035	0.035	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.047	-0.005	30.492	0.092	0.092	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.032	-0.022	23.972	-0.181	-0.181	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.011	0.004	25.798	0.375	0.375	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.909	-0.951	26.594	-10.195	-10.195	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.884	-0.956	25.015	-11.913	-11.913	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.783	-0.885	21.372	-15.567	-15.567	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.008	0.017	22.699	-0.528	-0.528	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.015	0.004	18.790	0.037	0.037	0.000	0.000	0.000	0.000
347	A	347	LEU	0	-0.003	-0.003	17.090	-0.681	-0.681	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.026	-0.018	18.937	-0.687	-0.687	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.863	-0.908	20.885	-13.402	-13.402	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.013	-0.003	14.889	-0.596	-0.596	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.026	0.004	16.220	-1.039	-1.039	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.064	0.030	17.222	1.153	1.153	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.013	-0.025	18.682	0.269	0.269	0.000	0.000	0.000	0.000
354	A	354	TRP	0	-0.019	-0.023	17.657	-0.546	-0.546	0.000	0.000	0.000	0.000
355	A	355	THR	0	-0.034	0.009	14.334	-1.096	-1.096	0.000	0.000	0.000	0.000
356	A	356	GLN	0	-0.011	-0.016	14.179	0.276	0.276	0.000	0.000	0.000	0.000
357	A	357	PHE	0	0.010	0.001	14.960	-0.942	-0.942	0.000	0.000	0.000	0.000
358	A	358	THR	0	-0.007	-0.014	17.137	0.407	0.407	0.000	0.000	0.000	0.000
359	A	359	CYS	0	-0.011	0.008	19.690	-0.142	-0.142	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.030	-0.020	20.458	-0.144	-0.144	0.000	0.000	0.000	0.000
361	A	361	GLU	-2	-1.738	-1.855	23.422	-22.983	-22.983	0.000	0.000	0.000	0.000

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