FMO DATABASE

FMODB ID: YR272

Calculation Name: 6HYE-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6HYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZNR6

Base Structure: X-ray

Registration Date: 2025-10-06

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3478683.354782
FMO2-HF: Nuclear repulsion	3375921.403577
FMO2-HF: Total energy	-102761.951205
FMO2-MP2: Total energy	-103055.968843

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:30:PRO)

Summations of interaction energy for fragment #1(A:30:PRO)

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.
2.584	5.991	0.17	-1.228	-2.352	-0.003

Interaction energy analysis for fragmet #1(A:30:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.924

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	32	SER	0	0.069	0.027	3.544	5.402	7.198	-0.004	-0.742	-1.051	-0.001
4	A	33	VAL	0	0.019	0.013	3.025	3.563	4.719	0.170	-0.385	-0.942	-0.002
5	A	34	LYS	1	0.847	0.937	3.530	48.605	49.060	0.004	-0.101	-0.359	0.000
6	A	35	VAL	0	0.028	0.027	6.587	4.374	4.374	0.000	0.000	0.000	0.000
7	A	36	GLY	0	-0.011	0.000	7.925	3.611	3.611	0.000	0.000	0.000	0.000
8	A	37	LEU	0	-0.018	-0.015	7.427	2.485	2.485	0.000	0.000	0.000	0.000
9	A	38	ALA	0	0.074	0.031	10.339	2.260	2.260	0.000	0.000	0.000	0.000
10	A	39	GLN	0	-0.020	-0.009	12.291	3.495	3.495	0.000	0.000	0.000	0.000
11	A	40	VAL	0	-0.041	-0.020	14.062	1.328	1.328	0.000	0.000	0.000	0.000
12	A	41	LEU	0	-0.012	-0.001	15.799	1.031	1.031	0.000	0.000	0.000	0.000
13	A	42	ARG	1	0.775	0.874	16.482	18.192	18.192	0.000	0.000	0.000	0.000
14	A	43	GLY	0	0.005	0.011	20.347	0.258	0.258	0.000	0.000	0.000	0.000
15	A	44	GLY	0	0.020	0.009	23.082	0.532	0.532	0.000	0.000	0.000	0.000
16	A	45	ALA	0	0.010	-0.001	24.272	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	46	ILE	0	-0.009	-0.004	19.547	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	47	VAL	0	-0.004	-0.008	23.745	0.345	0.345	0.000	0.000	0.000	0.000
19	A	48	GLU	-1	-0.787	-0.885	25.916	-11.908	-11.908	0.000	0.000	0.000	0.000
20	A	49	VAL	0	-0.040	-0.018	26.467	0.500	0.500	0.000	0.000	0.000	0.000
21	A	50	SER	0	0.027	-0.011	27.746	-0.238	-0.238	0.000	0.000	0.000	0.000
22	A	51	SER	0	-0.039	-0.033	30.272	0.215	0.215	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.057	0.016	29.903	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	53	ASN	0	-0.003	0.002	31.080	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	54	GLN	0	0.065	0.036	31.637	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	55	ALA	0	0.049	0.031	27.410	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	56	LYS	1	0.843	0.914	29.010	10.181	10.181	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.003	0.006	31.232	0.043	0.043	0.000	0.000	0.000	0.000
29	A	58	ALA	0	0.037	0.013	28.133	0.020	0.020	0.000	0.000	0.000	0.000
30	A	59	GLU	-1	-0.748	-0.867	26.375	-11.473	-11.473	0.000	0.000	0.000	0.000
31	A	60	SER	0	-0.073	-0.047	28.428	0.061	0.061	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.010	0.009	31.421	0.168	0.168	0.000	0.000	0.000	0.000
33	A	62	GLY	0	-0.011	-0.001	28.555	0.144	0.144	0.000	0.000	0.000	0.000
34	A	63	ALA	0	-0.030	-0.012	25.840	-0.230	-0.230	0.000	0.000	0.000	0.000
35	A	64	CYS	0	-0.077	-0.027	21.409	-0.277	-0.277	0.000	0.000	0.000	0.000
36	A	65	SER	0	-0.029	-0.042	19.654	-0.900	-0.900	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.002	0.004	21.689	0.605	0.605	0.000	0.000	0.000	0.000
38	A	67	ILE	0	0.007	0.022	20.054	-0.757	-0.757	0.000	0.000	0.000	0.000
39	A	68	VAL	0	-0.010	-0.004	22.451	0.686	0.686	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.014	-0.056	23.631	-0.582	-0.582	0.000	0.000	0.000	0.000
41	A	70	ASP	-1	-0.845	-0.884	26.255	-9.177	-9.177	0.000	0.000	0.000	0.000
42	A	71	PRO	0	0.028	0.025	28.399	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	72	VAL	0	-0.052	-0.041	29.790	0.383	0.383	0.000	0.000	0.000	0.000
44	A	73	ARG	0	0.038	0.022	32.883	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	74	SER	0	-0.011	-0.010	35.712	0.028	0.028	0.000	0.000	0.000	0.000
46	A	75	ARG	1	0.963	1.005	36.696	8.446	8.446	0.000	0.000	0.000	0.000
47	A	76	GLY	0	0.006	0.004	36.571	0.131	0.131	0.000	0.000	0.000	0.000
48	A	77	GLY	0	0.021	0.000	36.000	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	78	VAL	0	-0.016	-0.007	30.262	-0.159	-0.159	0.000	0.000	0.000	0.000
50	A	79	ARG	1	0.777	0.887	29.179	9.608	9.608	0.000	0.000	0.000	0.000
51	A	80	ARG	1	0.944	0.948	26.341	9.757	9.757	0.000	0.000	0.000	0.000
52	A	81	MET	0	0.026	0.035	21.464	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	82	PRO	0	-0.038	-0.009	23.063	0.478	0.478	0.000	0.000	0.000	0.000
54	A	83	ASP	-1	-0.815	-0.916	24.966	-10.801	-10.801	0.000	0.000	0.000	0.000
55	A	84	PRO	0	0.045	0.004	24.094	-0.178	-0.178	0.000	0.000	0.000	0.000
56	A	85	VAL	0	-0.078	-0.025	25.220	-0.242	-0.242	0.000	0.000	0.000	0.000
57	A	86	LEU	0	0.061	0.035	27.459	-0.136	-0.136	0.000	0.000	0.000	0.000
58	A	87	ILE	0	0.034	0.018	21.081	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	88	LYS	1	0.867	0.929	23.985	11.290	11.290	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.949	-0.961	24.917	-9.586	-9.586	0.000	0.000	0.000	0.000
61	A	90	VAL	0	0.020	-0.004	24.595	0.102	0.102	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.875	0.936	18.927	14.753	14.753	0.000	0.000	0.000	0.000
63	A	92	ARG	1	0.855	0.929	23.538	10.483	10.483	0.000	0.000	0.000	0.000
64	A	93	ALA	0	-0.003	0.010	26.186	0.258	0.258	0.000	0.000	0.000	0.000
65	A	94	VAL	0	-0.069	-0.019	23.946	0.348	0.348	0.000	0.000	0.000	0.000
66	A	95	SER	0	-0.031	-0.027	23.303	-0.154	-0.154	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.034	-0.004	21.868	-0.541	-0.541	0.000	0.000	0.000	0.000
68	A	97	PRO	0	0.002	0.002	17.124	0.074	0.074	0.000	0.000	0.000	0.000
69	A	98	VAL	0	-0.010	0.013	18.853	0.707	0.707	0.000	0.000	0.000	0.000
70	A	99	MET	0	-0.016	0.008	16.817	-0.868	-0.868	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.004	-0.001	18.177	0.970	0.970	0.000	0.000	0.000	0.000
72	A	101	ARG	1	0.797	0.887	18.639	12.268	12.268	0.000	0.000	0.000	0.000
73	A	102	ALA	0	-0.016	-0.008	17.893	0.336	0.336	0.000	0.000	0.000	0.000
74	A	103	ARG	1	0.817	0.893	20.010	11.707	11.707	0.000	0.000	0.000	0.000
75	A	104	VAL	0	0.030	0.018	19.988	-0.633	-0.633	0.000	0.000	0.000	0.000
76	A	105	GLY	0	0.086	0.041	19.083	0.636	0.636	0.000	0.000	0.000	0.000
77	A	106	HIS	0	-0.056	-0.027	19.611	-0.484	-0.484	0.000	0.000	0.000	0.000
78	A	107	PHE	0	0.036	-0.001	15.556	-0.506	-0.506	0.000	0.000	0.000	0.000
79	A	108	VAL	0	0.011	0.005	16.478	-0.554	-0.554	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.733	-0.855	19.140	-12.725	-12.725	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.058	0.026	14.263	-0.133	-0.133	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.006	-0.003	14.836	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	112	ILE	0	-0.007	0.013	16.016	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	113	LEU	0	0.005	-0.001	16.562	0.137	0.137	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.756	-0.855	10.045	-27.440	-27.440	0.000	0.000	0.000	0.000
86	A	115	SER	0	-0.051	-0.043	14.105	-0.204	-0.204	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.058	-0.017	16.630	0.703	0.703	0.000	0.000	0.000	0.000
88	A	117	ALA	0	-0.050	-0.017	14.908	0.623	0.623	0.000	0.000	0.000	0.000
89	A	118	VAL	0	-0.014	-0.005	15.168	0.721	0.721	0.000	0.000	0.000	0.000
90	A	119	ASP	-1	-0.855	-0.922	13.919	-19.168	-19.168	0.000	0.000	0.000	0.000
91	A	120	TYR	0	-0.002	-0.026	12.701	-2.443	-2.443	0.000	0.000	0.000	0.000
92	A	121	ILE	0	-0.010	0.010	12.844	1.557	1.557	0.000	0.000	0.000	0.000
93	A	122	ASP	-1	-0.748	-0.849	14.808	-15.799	-15.799	0.000	0.000	0.000	0.000
94	A	123	GLU	-1	-0.724	-0.864	15.991	-16.866	-16.866	0.000	0.000	0.000	0.000
95	A	124	SER	0	-0.030	-0.031	17.817	0.354	0.354	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.729	-0.860	21.413	-13.055	-13.055	0.000	0.000	0.000	0.000
97	A	126	ILE	0	-0.048	-0.009	24.652	0.473	0.473	0.000	0.000	0.000	0.000
98	A	127	ILE	0	-0.040	-0.011	23.787	0.462	0.462	0.000	0.000	0.000	0.000
99	A	128	SER	0	-0.019	-0.022	26.181	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	129	VAL	0	0.060	0.028	24.476	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	130	ALA	0	-0.098	-0.047	23.001	0.411	0.411	0.000	0.000	0.000	0.000
102	A	131	ASP	-1	-0.870	-0.939	22.129	-12.735	-12.735	0.000	0.000	0.000	0.000
103	A	132	ASP	-1	-0.899	-0.956	23.637	-11.077	-11.077	0.000	0.000	0.000	0.000
104	A	133	ASP	-1	-0.923	-0.943	24.559	-11.354	-11.354	0.000	0.000	0.000	0.000
105	A	134	HIS	1	0.705	0.845	19.565	12.811	12.811	0.000	0.000	0.000	0.000
106	A	135	PHE	0	0.078	0.041	16.823	0.168	0.168	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.059	-0.027	12.876	-0.483	-0.483	0.000	0.000	0.000	0.000
108	A	137	ASN	0	0.015	0.010	10.502	-2.148	-2.148	0.000	0.000	0.000	0.000
109	A	138	LYS	1	0.806	0.884	9.760	19.878	19.878	0.000	0.000	0.000	0.000
110	A	139	HIS	0	-0.070	-0.040	5.881	-7.234	-7.234	0.000	0.000	0.000	0.000
111	A	140	ASN	0	-0.037	-0.008	5.990	-4.283	-4.283	0.000	0.000	0.000	0.000
112	A	141	PHE	0	-0.024	0.015	7.755	1.238	1.238	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.790	0.876	5.487	28.032	28.032	0.000	0.000	0.000	0.000
114	A	143	SER	0	0.008	-0.020	6.069	-3.801	-3.801	0.000	0.000	0.000	0.000
115	A	144	PRO	0	-0.019	-0.009	8.213	-2.365	-2.365	0.000	0.000	0.000	0.000
116	A	145	PHE	0	0.014	-0.006	9.526	2.245	2.245	0.000	0.000	0.000	0.000
117	A	146	ILE	0	-0.002	0.004	11.992	-0.695	-0.695	0.000	0.000	0.000	0.000
118	A	147	CYS	0	-0.036	-0.016	15.331	-0.265	-0.265	0.000	0.000	0.000	0.000
119	A	148	GLY	0	0.049	0.029	17.304	0.023	0.023	0.000	0.000	0.000	0.000
120	A	149	CYS	-1	-0.854	-0.898	20.417	-14.796	-14.796	0.000	0.000	0.000	0.000
121	A	150	ARG	1	0.859	0.915	22.305	11.274	11.274	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.860	-0.927	24.551	-11.912	-11.912	0.000	0.000	0.000	0.000
123	A	152	THR	0	0.034	-0.032	21.991	-0.719	-0.719	0.000	0.000	0.000	0.000
124	A	153	GLY	0	-0.012	0.004	21.303	-0.738	-0.738	0.000	0.000	0.000	0.000
125	A	154	GLU	-1	-0.943	-0.984	20.898	-13.869	-13.869	0.000	0.000	0.000	0.000
126	A	155	ALA	0	0.060	0.025	18.917	-0.885	-0.885	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.021	-0.016	16.705	-1.398	-1.398	0.000	0.000	0.000	0.000
128	A	157	ARG	1	0.861	0.933	15.851	12.527	12.527	0.000	0.000	0.000	0.000
129	A	158	ARG	1	0.838	0.904	15.548	14.905	14.905	0.000	0.000	0.000	0.000
130	A	159	ILE	0	0.034	0.013	11.883	-1.692	-1.692	0.000	0.000	0.000	0.000
131	A	160	ARG	1	0.894	0.950	9.796	22.877	22.877	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.763	-0.839	11.262	-19.825	-19.825	0.000	0.000	0.000	0.000
133	A	162	GLY	0	-0.024	-0.017	8.720	-0.986	-0.986	0.000	0.000	0.000	0.000
134	A	163	ALA	0	-0.015	-0.009	9.035	-1.307	-1.307	0.000	0.000	0.000	0.000
135	A	164	ALA	0	-0.044	-0.038	8.417	-1.138	-1.138	0.000	0.000	0.000	0.000
136	A	165	MET	0	-0.034	-0.013	10.301	-0.180	-0.180	0.000	0.000	0.000	0.000
137	A	166	ILE	0	-0.051	-0.028	14.099	-0.207	-0.207	0.000	0.000	0.000	0.000
138	A	167	ARG	1	0.725	0.837	17.296	14.458	14.458	0.000	0.000	0.000	0.000
139	A	168	ILE	0	0.028	0.010	20.728	0.090	0.090	0.000	0.000	0.000	0.000
140	A	169	GLN	0	0.000	-0.019	23.832	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	170	GLY	0	0.034	0.035	25.523	0.230	0.230	0.000	0.000	0.000	0.000
142	A	171	ASP	0	-0.090	-0.026	29.084	0.137	0.137	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.030	0.025	26.909	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	173	THR	0	0.020	-0.004	30.201	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	174	ALA	0	0.063	0.027	33.207	-0.131	-0.131	0.000	0.000	0.000	0.000
146	A	175	THR	0	-0.055	-0.059	34.327	0.184	0.184	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.055	0.050	35.712	0.212	0.212	0.000	0.000	0.000	0.000
148	A	177	ASN	0	0.001	0.001	36.180	0.035	0.035	0.000	0.000	0.000	0.000
149	A	178	ILE	0	0.049	0.024	33.161	-0.238	-0.238	0.000	0.000	0.000	0.000
150	A	179	ALA	0	-0.005	0.004	33.664	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.878	-0.941	31.733	-9.510	-9.510	0.000	0.000	0.000	0.000
152	A	181	THR	0	0.085	0.031	28.631	-0.404	-0.404	0.000	0.000	0.000	0.000
153	A	182	VAL	0	-0.025	-0.008	29.699	-0.295	-0.295	0.000	0.000	0.000	0.000
154	A	183	LYS	1	0.930	0.970	31.855	9.295	9.295	0.000	0.000	0.000	0.000
155	A	184	ASN	0	-0.025	-0.021	27.048	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	185	VAL	0	0.058	0.033	26.402	-0.327	-0.327	0.000	0.000	0.000	0.000
157	A	186	ARG	1	0.924	0.955	27.987	9.141	9.141	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.030	0.000	28.587	0.176	0.176	0.000	0.000	0.000	0.000
159	A	188	LEU	0	0.024	0.026	21.727	-0.088	-0.088	0.000	0.000	0.000	0.000
160	A	189	MET	0	-0.006	-0.012	23.130	-0.196	-0.196	0.000	0.000	0.000	0.000
161	A	190	GLY	0	-0.023	-0.007	26.904	0.129	0.129	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.839	-0.918	26.374	-11.852	-11.852	0.000	0.000	0.000	0.000
163	A	192	VAL	0	0.018	0.014	22.185	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	193	ARG	1	0.929	0.971	24.828	10.954	10.954	0.000	0.000	0.000	0.000
165	A	194	VAL	0	-0.020	-0.011	27.754	0.163	0.163	0.000	0.000	0.000	0.000
166	A	195	LEU	0	-0.013	-0.001	21.857	0.120	0.120	0.000	0.000	0.000	0.000
167	A	196	ASN	0	-0.016	-0.022	24.670	-0.166	-0.166	0.000	0.000	0.000	0.000
168	A	197	ASN	0	-0.029	-0.020	25.608	-0.072	-0.072	0.000	0.000	0.000	0.000
169	A	198	MET	0	-0.065	-0.001	27.550	0.168	0.168	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.807	-0.901	28.891	-10.120	-10.120	0.000	0.000	0.000	0.000
171	A	200	ASP	-1	-0.862	-0.952	25.680	-12.444	-12.444	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.946	-0.967	27.316	-10.537	-10.537	0.000	0.000	0.000	0.000
173	A	202	GLU	-1	-0.968	-0.987	29.996	-9.490	-9.490	0.000	0.000	0.000	0.000
174	A	203	VAL	0	-0.025	-0.016	23.330	-0.168	-0.168	0.000	0.000	0.000	0.000
175	A	204	PHE	0	-0.005	0.000	23.828	-0.429	-0.429	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.038	-0.024	26.168	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.047	0.011	25.151	0.145	0.145	0.000	0.000	0.000	0.000
178	A	207	ALA	0	0.024	0.008	22.300	-0.078	-0.078	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.982	0.995	24.080	10.073	10.073	0.000	0.000	0.000	0.000
180	A	209	LYS	1	0.879	0.954	26.270	10.905	10.905	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.028	-0.009	22.589	0.205	0.205	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.023	-0.012	24.113	-0.225	-0.225	0.000	0.000	0.000	0.000
183	A	212	ALA	0	0.001	0.017	19.488	-0.437	-0.437	0.000	0.000	0.000	0.000
184	A	213	PRO	0	-0.012	-0.019	15.600	0.321	0.321	0.000	0.000	0.000	0.000
185	A	214	TYR	0	0.092	0.045	17.932	-0.616	-0.616	0.000	0.000	0.000	0.000
186	A	215	ASP	-1	-0.859	-0.932	15.026	-17.758	-17.758	0.000	0.000	0.000	0.000
187	A	216	LEU	0	-0.034	-0.020	12.144	-0.809	-0.809	0.000	0.000	0.000	0.000
188	A	217	VAL	0	-0.009	0.014	15.847	0.252	0.252	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.040	0.018	18.534	0.351	0.351	0.000	0.000	0.000	0.000
190	A	219	GLN	0	-0.030	-0.022	11.189	-0.525	-0.525	0.000	0.000	0.000	0.000
191	A	220	THR	0	-0.005	-0.030	16.520	0.092	0.092	0.000	0.000	0.000	0.000
192	A	221	LYS	1	0.773	0.901	18.582	12.507	12.507	0.000	0.000	0.000	0.000
193	A	222	GLN	0	-0.001	-0.004	18.582	0.405	0.405	0.000	0.000	0.000	0.000
194	A	223	MET	0	-0.048	0.001	13.386	-0.461	-0.461	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.002	0.009	19.033	0.247	0.247	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.734	0.811	17.503	17.236	17.236	0.000	0.000	0.000	0.000
197	A	226	VAL	0	0.040	0.023	17.240	-0.533	-0.533	0.000	0.000	0.000	0.000
198	A	227	PRO	0	0.011	-0.003	12.240	0.110	0.110	0.000	0.000	0.000	0.000
199	A	228	VAL	0	-0.065	-0.022	11.367	-2.234	-2.234	0.000	0.000	0.000	0.000
200	A	229	VAL	0	-0.011	0.006	13.825	1.474	1.474	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.003	-0.022	16.309	-0.514	-0.514	0.000	0.000	0.000	0.000
202	A	231	PHE	0	0.008	0.014	19.486	0.476	0.476	0.000	0.000	0.000	0.000
203	A	232	ALA	0	0.055	0.025	22.225	0.071	0.071	0.000	0.000	0.000	0.000
204	A	233	SER	0	0.020	0.001	24.380	-0.324	-0.324	0.000	0.000	0.000	0.000
205	A	234	GLY	0	0.027	0.025	26.509	0.132	0.132	0.000	0.000	0.000	0.000
206	A	235	GLY	0	-0.006	-0.018	29.459	0.106	0.106	0.000	0.000	0.000	0.000
207	A	236	ILE	0	-0.062	-0.032	29.508	0.273	0.273	0.000	0.000	0.000	0.000
208	A	237	THR	0	0.090	0.016	32.784	0.010	0.010	0.000	0.000	0.000	0.000
209	A	238	THR	0	-0.019	-0.015	35.761	0.237	0.237	0.000	0.000	0.000	0.000
210	A	239	PRO	0	0.051	0.001	35.113	-0.289	-0.289	0.000	0.000	0.000	0.000
211	A	240	ALA	0	0.020	0.014	35.200	-0.190	-0.190	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.799	-0.881	33.869	-8.985	-8.985	0.000	0.000	0.000	0.000
213	A	242	ALA	0	0.012	0.000	30.822	-0.288	-0.288	0.000	0.000	0.000	0.000
214	A	243	ALA	0	0.020	0.013	30.681	-0.338	-0.338	0.000	0.000	0.000	0.000
215	A	244	LEU	0	-0.011	-0.001	32.307	-0.161	-0.161	0.000	0.000	0.000	0.000
216	A	245	MET	0	-0.019	-0.021	28.416	-0.065	-0.065	0.000	0.000	0.000	0.000
217	A	246	MET	0	-0.014	0.024	25.023	-0.457	-0.457	0.000	0.000	0.000	0.000
218	A	247	GLN	0	-0.069	-0.045	28.816	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	248	LEU	0	-0.091	-0.044	30.082	0.116	0.116	0.000	0.000	0.000	0.000
220	A	249	GLY	0	-0.029	-0.010	26.601	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	250	CYS	0	-0.075	-0.016	23.995	-0.584	-0.584	0.000	0.000	0.000	0.000
222	A	251	ASP	-1	-0.705	-0.813	19.328	-16.020	-16.020	0.000	0.000	0.000	0.000
223	A	252	GLY	0	0.057	0.007	22.355	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	253	VAL	0	-0.026	-0.007	23.921	0.114	0.114	0.000	0.000	0.000	0.000
225	A	254	PHE	0	0.013	-0.005	19.365	-0.235	-0.235	0.000	0.000	0.000	0.000
226	A	255	VAL	0	-0.012	-0.006	25.197	0.372	0.372	0.000	0.000	0.000	0.000
227	A	256	GLY	0	0.013	-0.010	27.943	-0.354	-0.354	0.000	0.000	0.000	0.000
228	A	257	SER	0	-0.023	-0.012	30.546	0.234	0.234	0.000	0.000	0.000	0.000
229	A	258	GLU	-1	-0.731	-0.871	32.158	-9.705	-9.705	0.000	0.000	0.000	0.000
230	A	259	VAL	0	-0.047	0.001	32.298	0.263	0.263	0.000	0.000	0.000	0.000
231	A	260	PHE	0	-0.030	-0.044	30.359	0.237	0.237	0.000	0.000	0.000	0.000
232	A	261	ASP	0	-0.045	-0.011	35.775	0.021	0.021	0.000	0.000	0.000	0.000
233	A	262	GLY	0	0.061	0.056	37.949	0.205	0.205	0.000	0.000	0.000	0.000
234	A	263	PRO	0	-0.095	-0.037	39.815	0.033	0.033	0.000	0.000	0.000	0.000
235	A	264	ASP	-1	-0.833	-0.936	40.855	-7.625	-7.625	0.000	0.000	0.000	0.000
236	A	265	PRO	0	-0.028	-0.022	36.315	-0.149	-0.149	0.000	0.000	0.000	0.000
237	A	266	PHE	0	-0.034	-0.005	35.639	-0.259	-0.259	0.000	0.000	0.000	0.000
238	A	267	LYS	1	0.882	0.929	36.574	7.164	7.164	0.000	0.000	0.000	0.000
239	A	268	LYS	0	-0.010	-0.004	36.410	-0.075	-0.075	0.000	0.000	0.000	0.000
240	A	269	LEU	0	0.048	0.026	29.750	-0.198	-0.198	0.000	0.000	0.000	0.000
241	A	270	ARG	1	0.849	0.936	32.287	9.078	9.078	0.000	0.000	0.000	0.000
242	A	271	SER	0	0.004	-0.035	34.109	-0.143	-0.143	0.000	0.000	0.000	0.000
243	A	272	ILE	0	-0.018	-0.006	30.642	-0.085	-0.085	0.000	0.000	0.000	0.000
244	A	273	VAL	0	-0.018	-0.008	28.685	-0.254	-0.254	0.000	0.000	0.000	0.000
245	A	274	GLN	0	0.028	-0.008	30.393	-0.112	-0.112	0.000	0.000	0.000	0.000
246	A	275	ALA	0	-0.030	-0.007	33.071	0.041	0.041	0.000	0.000	0.000	0.000
247	A	276	VAL	0	-0.002	-0.005	26.300	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	277	GLN	0	-0.029	-0.012	28.790	0.147	0.147	0.000	0.000	0.000	0.000
249	A	278	HIS	0	-0.008	-0.010	30.053	0.023	0.023	0.000	0.000	0.000	0.000
250	A	279	TYR	0	0.017	0.023	28.264	0.398	0.398	0.000	0.000	0.000	0.000
251	A	280	ASN	0	-0.024	-0.016	31.646	0.324	0.324	0.000	0.000	0.000	0.000
252	A	281	ASP	-1	-0.775	-0.869	34.857	-7.802	-7.802	0.000	0.000	0.000	0.000
253	A	282	PRO	0	-0.001	-0.018	37.833	0.052	0.052	0.000	0.000	0.000	0.000
254	A	283	HIS	1	0.820	0.896	40.590	7.639	7.639	0.000	0.000	0.000	0.000
255	A	284	VAL	0	0.031	0.030	36.848	0.117	0.117	0.000	0.000	0.000	0.000
256	A	285	LEU	0	-0.007	0.006	35.091	0.058	0.058	0.000	0.000	0.000	0.000
257	A	286	ALA	0	-0.020	0.006	39.044	0.044	0.044	0.000	0.000	0.000	0.000
258	A	287	GLU	-1	-0.893	-0.956	42.503	-7.036	-7.036	0.000	0.000	0.000	0.000
259	A	288	MET	0	-0.043	0.000	36.599	0.015	0.015	0.000	0.000	0.000	0.000
260	A	289	SER	0	-0.015	-0.015	39.953	-0.147	-0.147	0.000	0.000	0.000	0.000
261	A	290	SER	0	-0.035	0.010	41.575	0.177	0.177	0.000	0.000	0.000	0.000
262	A	291	GLY	0	0.021	0.002	44.664	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	292	LEU	0	-0.063	-0.017	38.521	0.011	0.011	0.000	0.000	0.000	0.000
264	A	293	GLU	0	0.022	0.010	42.544	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	294	ASN	0	-0.030	-0.019	44.221	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	295	ALA	0	0.023	0.013	40.264	-0.130	-0.130	0.000	0.000	0.000	0.000
267	A	296	MET	-1	-0.976	-0.970	36.615	-7.806	-7.806	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:PRO)