FMO DATABASE

FMODB ID: MZ6NZ

Calculation Name: 6PBL-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6PBL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZT13

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	327
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4916194.109829
FMO2-HF: Nuclear repulsion	4789620.614972
FMO2-HF: Total energy	-126573.494857
FMO2-MP2: Total energy	-126938.451766

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-146.332	-144.001	10.349	-5.181	-7.501	-0.052

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.801 / q_NPA : 0.885

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	6	VAL	0	0.015	0.021	3.833	0.500	2.168	-0.025	-0.704	-0.940	-0.001
31	A	34	ASN	0	0.014	0.015	3.073	3.843	4.710	0.034	-0.406	-0.496	-0.001
32	A	35	THR	0	-0.059	-0.020	1.912	-31.418	-31.527	10.254	-4.805	-5.340	-0.050
33	A	36	GLU	-1	-0.790	-0.876	3.179	-36.508	-36.603	0.086	0.734	-0.725	0.000
4	A	7	ARG	1	0.789	0.886	6.642	27.400	27.400	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.021	-0.017	10.063	0.750	0.750	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.057	0.043	13.009	0.747	0.747	0.000	0.000	0.000	0.000
7	A	10	VAL	0	-0.036	-0.018	16.671	0.055	0.055	0.000	0.000	0.000	0.000
8	A	11	THR	0	0.028	0.013	19.270	0.455	0.455	0.000	0.000	0.000	0.000
9	A	12	GLY	0	-0.022	-0.008	22.928	0.099	0.099	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.028	-0.017	21.963	0.085	0.085	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.032	0.014	23.541	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	15	GLY	0	-0.005	0.011	26.620	0.491	0.491	0.000	0.000	0.000	0.000
13	A	16	GLN	0	0.008	-0.009	26.273	-0.375	-0.375	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.022	-0.016	23.033	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.037	0.029	22.007	-0.517	-0.517	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.023	-0.040	21.466	-0.715	-0.715	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.030	-0.021	22.382	-0.284	-0.284	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.055	-0.025	17.013	-0.301	-0.301	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.026	0.010	17.020	-1.076	-1.076	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.072	0.036	15.989	-1.527	-1.527	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.827	0.903	15.712	15.211	15.211	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.003	-0.004	11.813	-1.144	-1.144	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.027	0.023	11.238	-2.332	-2.332	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.067	-0.040	11.688	-0.835	-0.835	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.056	0.020	8.760	-0.361	-0.361	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.040	-0.019	9.070	-0.503	-0.503	0.000	0.000	0.000	0.000
27	A	30	MET	0	-0.027	0.017	10.743	0.678	0.678	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.052	0.012	6.134	0.446	0.446	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.035	0.034	5.456	-4.943	-4.943	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.006	-0.022	5.948	-3.404	-3.404	0.000	0.000	0.000	0.000
34	A	37	VAL	0	0.007	-0.004	6.042	-2.507	-2.507	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.828	-0.891	9.073	-28.345	-28.345	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.016	0.006	11.366	0.255	0.255	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.016	0.017	14.723	0.400	0.400	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.027	-0.017	16.916	0.154	0.154	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.004	0.001	20.177	0.473	0.473	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.830	-0.928	23.172	-11.608	-11.608	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.023	-0.013	26.768	0.157	0.157	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.862	-0.942	30.280	-10.266	-10.266	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.045	-0.038	32.120	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.017	-0.001	30.398	0.135	0.135	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.020	0.019	26.316	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	49	PRO	0	0.011	-0.005	28.548	-0.306	-0.306	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.028	-0.004	30.186	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.025	-0.024	22.931	-0.237	-0.237	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.807	-0.901	25.005	-13.453	-13.453	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.006	0.015	26.020	-0.174	-0.174	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.017	-0.017	22.137	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.017	-0.011	21.531	-0.641	-0.641	0.000	0.000	0.000	0.000
53	A	56	MET	0	0.016	0.009	21.726	-0.296	-0.296	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.797	-0.874	23.236	-12.348	-12.348	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.070	-0.039	17.204	-0.554	-0.554	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.911	-0.956	18.377	-17.258	-17.258	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.946	-0.969	19.940	-12.888	-12.888	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.126	-0.062	18.352	0.362	0.362	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.039	-0.013	17.571	-0.527	-0.527	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.005	-0.002	12.916	-0.677	-0.677	0.000	0.000	0.000	0.000
61	A	64	PRO	0	0.017	0.004	10.435	-1.364	-1.364	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.032	-0.007	5.529	-1.761	-1.761	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.013	0.007	8.742	-3.383	-3.383	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.829	0.914	8.037	30.720	30.720	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.891	0.937	11.273	22.356	22.356	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.068	0.046	13.736	-0.919	-0.919	0.000	0.000	0.000	0.000
67	A	70	VAL	0	-0.040	-0.020	16.563	0.612	0.612	0.000	0.000	0.000	0.000
68	A	71	CYS	0	0.007	0.017	19.012	-0.280	-0.280	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.047	-0.047	21.922	0.439	0.439	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.092	0.049	24.496	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.890	-0.924	25.130	-12.312	-12.312	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.034	-0.010	22.989	-0.585	-0.585	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.026	0.014	22.255	-0.697	-0.697	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.908	0.950	20.720	13.262	13.262	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.052	-0.022	19.357	-0.827	-0.827	0.000	0.000	0.000	0.000
76	A	79	MET	0	-0.022	-0.014	17.782	-1.404	-1.404	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.879	-0.930	16.691	-18.736	-18.736	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.034	0.027	13.504	-1.201	-1.201	0.000	0.000	0.000	0.000
79	A	82	VAL	0	-0.103	-0.050	11.710	-2.269	-2.269	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.058	0.002	8.249	-0.806	-0.806	0.000	0.000	0.000	0.000
81	A	84	TRP	0	-0.024	-0.013	9.750	1.851	1.851	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.044	0.028	13.259	0.196	0.196	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.013	-0.011	14.867	0.708	0.708	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.005	0.011	18.506	0.450	0.450	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.036	0.006	21.274	0.570	0.570	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.003	0.005	24.021	0.612	0.612	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.023	-0.005	26.798	0.052	0.052	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.036	-0.013	30.013	0.125	0.125	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.018	0.015	33.431	0.112	0.112	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.827	0.869	35.502	7.824	7.824	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.951	0.963	37.110	8.523	8.523	0.000	0.000	0.000	0.000
92	A	95	GLN	0	0.043	0.006	41.909	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.005	-0.003	45.727	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	97	MET	0	-0.029	0.036	39.269	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.690	-0.794	44.594	-7.152	-7.152	0.000	0.000	0.000	0.000
96	A	99	ARG	1	0.813	0.882	36.284	8.186	8.186	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.010	-0.031	40.376	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.781	-0.887	40.478	-7.508	-7.508	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.068	-0.036	35.737	-0.164	-0.164	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.020	0.009	35.404	-0.330	-0.330	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.029	0.024	35.968	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.016	-0.013	35.264	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	106	ASN	0	-0.044	-0.030	31.930	-0.511	-0.511	0.000	0.000	0.000	0.000
104	A	107	GLY	0	0.104	0.053	31.584	-0.368	-0.368	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.029	0.024	32.239	-0.179	-0.179	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.059	-0.035	28.549	-0.139	-0.139	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.010	-0.020	25.117	-0.343	-0.343	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.000	0.000	27.294	-0.350	-0.350	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.922	0.966	28.187	9.623	9.623	0.000	0.000	0.000	0.000
110	A	113	GLN	0	-0.003	-0.008	23.771	-0.569	-0.569	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.022	0.015	23.145	-0.589	-0.589	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.026	-0.018	23.526	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	116	ALA	0	-0.003	-0.007	22.937	-0.248	-0.248	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.042	-0.042	18.246	-0.680	-0.680	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.057	-0.061	19.431	-0.635	-0.635	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.835	-0.887	21.298	-12.434	-12.434	0.000	0.000	0.000	0.000
117	A	120	TYR	0	-0.035	-0.020	19.635	0.190	0.190	0.000	0.000	0.000	0.000
118	A	121	ALA	0	-0.027	0.010	15.618	-0.919	-0.919	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.040	-0.037	10.851	0.295	0.295	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.809	-0.903	13.586	-18.004	-18.004	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.936	-0.924	8.733	-28.726	-28.726	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.032	-0.003	12.409	-0.311	-0.311	0.000	0.000	0.000	0.000
123	A	126	ARG	1	0.881	0.952	10.331	25.223	25.223	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.021	0.010	15.401	-0.390	-0.390	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.011	-0.005	17.290	0.464	0.464	0.000	0.000	0.000	0.000
126	A	129	VAL	0	-0.011	-0.005	19.310	0.036	0.036	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.025	-0.029	21.881	0.239	0.239	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.017	0.007	24.622	0.495	0.495	0.000	0.000	0.000	0.000
129	A	132	ASN	0	-0.004	-0.007	27.418	-0.112	-0.112	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.014	0.002	30.563	0.153	0.153	0.000	0.000	0.000	0.000
131	A	134	CYS	0	-0.006	0.004	26.246	0.063	0.063	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.048	0.010	27.329	-0.475	-0.475	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.027	-0.015	28.922	-0.200	-0.200	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.052	-0.035	28.272	0.282	0.282	0.000	0.000	0.000	0.000
135	A	138	CYS	0	-0.043	-0.022	23.518	-0.227	-0.227	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.005	0.008	26.365	-0.177	-0.177	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.013	0.012	28.967	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.028	-0.017	24.400	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	142	MET	0	-0.007	0.008	24.579	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.068	-0.053	25.577	0.170	0.170	0.000	0.000	0.000	0.000
141	A	144	HIS	1	0.782	0.903	28.026	10.297	10.297	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.025	0.009	22.691	-0.237	-0.237	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.850	0.917	24.085	11.246	11.246	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.797	-0.861	22.592	-12.030	-12.030	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.019	-0.001	18.384	-0.677	-0.677	0.000	0.000	0.000	0.000
146	A	149	PRO	0	0.009	0.008	18.794	0.528	0.528	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.055	0.004	20.942	-0.473	-0.473	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.930	-0.973	20.368	-14.647	-14.647	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.801	0.889	15.532	18.194	18.194	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.021	0.013	18.380	-0.590	-0.590	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.024	-0.017	16.409	0.080	0.080	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.009	-0.003	21.555	0.064	0.064	0.000	0.000	0.000	0.000
153	A	156	MET	0	-0.022	0.001	22.317	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.046	0.000	23.778	0.250	0.250	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.039	0.019	20.543	0.201	0.201	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.018	-0.018	23.860	0.174	0.174	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.847	-0.930	25.855	-10.220	-10.220	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.744	-0.849	23.983	-12.364	-12.364	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.026	0.011	21.979	0.306	0.306	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.851	0.942	26.492	10.553	10.553	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.034	0.014	30.078	0.307	0.307	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.807	0.862	24.432	12.347	12.347	0.000	0.000	0.000	0.000
163	A	166	THR	0	-0.023	-0.022	28.952	0.208	0.208	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.077	-0.040	31.161	0.409	0.409	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.018	0.014	32.303	0.259	0.259	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.038	0.021	31.480	0.193	0.193	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.906	0.950	33.355	9.140	9.140	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.823	0.919	36.344	7.344	7.344	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.021	0.007	36.648	0.203	0.203	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.025	0.009	38.112	0.096	0.096	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.052	-0.021	33.298	0.012	0.012	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.805	-0.889	28.680	-10.420	-10.420	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.020	-0.024	26.325	0.017	0.017	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.065	-0.059	24.630	-0.163	-0.163	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.000	0.017	27.016	-0.083	-0.083	0.000	0.000	0.000	0.000
176	A	179	VAL	0	-0.055	-0.021	29.052	0.276	0.276	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.021	-0.016	26.204	-0.311	-0.311	0.000	0.000	0.000	0.000
178	A	181	GLN	0	-0.012	-0.009	26.452	0.722	0.722	0.000	0.000	0.000	0.000
179	A	182	MET	0	-0.048	-0.004	27.372	0.397	0.397	0.000	0.000	0.000	0.000
180	A	183	THR	0	0.025	0.015	27.392	-0.456	-0.456	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.058	-0.022	28.674	0.425	0.425	0.000	0.000	0.000	0.000
182	A	185	TRP	0	0.007	0.001	29.595	-0.402	-0.402	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.025	0.004	31.709	0.206	0.206	0.000	0.000	0.000	0.000
184	A	187	ASN	0	0.013	-0.011	30.923	-0.737	-0.737	0.000	0.000	0.000	0.000
185	A	188	HIS	1	0.854	0.921	28.692	10.882	10.882	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.086	-0.081	30.836	0.024	0.024	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.000	-0.014	34.481	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.014	-0.020	37.152	0.087	0.087	0.000	0.000	0.000	0.000
189	A	192	GLN	0	-0.057	-0.003	32.422	0.020	0.020	0.000	0.000	0.000	0.000
190	A	193	TYR	0	0.066	0.017	34.524	0.274	0.274	0.000	0.000	0.000	0.000
191	A	194	PRO	0	-0.030	-0.015	33.095	-0.232	-0.232	0.000	0.000	0.000	0.000
192	A	195	ASP	-1	-0.754	-0.849	33.296	-8.518	-8.518	0.000	0.000	0.000	0.000
193	A	196	PHE	0	0.014	-0.010	33.998	-0.195	-0.195	0.000	0.000	0.000	0.000
194	A	197	TYR	0	-0.013	0.002	36.509	0.250	0.250	0.000	0.000	0.000	0.000
195	A	198	ASN	0	-0.001	-0.019	33.127	0.013	0.013	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.019	0.032	31.391	-0.199	-0.199	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.809	0.893	31.010	9.748	9.748	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.015	-0.003	31.728	-0.242	-0.242	0.000	0.000	0.000	0.000
199	A	202	ASN	0	0.012	-0.005	32.539	0.054	0.054	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.005	0.001	32.196	0.149	0.149	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.001	0.014	33.073	0.136	0.136	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.036	-0.035	35.527	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.050	0.005	34.719	0.184	0.184	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.012	-0.011	36.777	0.178	0.178	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.043	-0.018	40.128	0.132	0.132	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.013	0.000	37.503	0.146	0.146	0.000	0.000	0.000	0.000
207	A	210	ILE	0	-0.049	-0.025	37.342	0.100	0.100	0.000	0.000	0.000	0.000
208	A	211	ASN	0	-0.050	-0.017	41.392	0.154	0.154	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.769	-0.873	44.054	-6.632	-6.632	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.837	-0.909	44.498	-6.694	-6.694	0.000	0.000	0.000	0.000
211	A	214	THR	0	0.056	0.034	45.493	-0.080	-0.080	0.000	0.000	0.000	0.000
212	A	215	TRP	0	0.019	0.006	37.835	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.015	-0.015	39.458	-0.183	-0.183	0.000	0.000	0.000	0.000
214	A	217	LYS	1	0.843	0.902	41.259	6.571	6.571	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.921	-0.959	43.741	-6.515	-6.515	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.036	-0.003	41.952	0.026	0.026	0.000	0.000	0.000	0.000
217	A	220	PHE	0	-0.045	0.001	34.113	-0.180	-0.180	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.026	0.007	37.571	-0.201	-0.201	0.000	0.000	0.000	0.000
219	A	222	SER	0	0.019	0.004	37.891	-0.234	-0.234	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.045	-0.041	36.942	-0.084	-0.084	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.066	-0.031	32.460	-0.193	-0.193	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.039	-0.016	34.592	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.017	0.009	36.440	-0.104	-0.104	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.932	0.978	32.845	9.032	9.032	0.000	0.000	0.000	0.000
225	A	228	GLY	0	-0.011	-0.018	33.475	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	229	ALA	0	0.054	0.027	34.305	0.006	0.006	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.004	0.000	37.269	0.127	0.127	0.000	0.000	0.000	0.000
228	A	231	VAL	0	-0.027	-0.020	32.184	0.048	0.048	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.009	0.002	34.692	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.943	0.970	36.799	7.176	7.176	0.000	0.000	0.000	0.000
231	A	234	ALA	0	-0.032	-0.009	37.606	0.152	0.152	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.880	0.934	31.837	9.639	9.639	0.000	0.000	0.000	0.000
233	A	236	GLY	0	0.047	0.038	36.957	-0.046	-0.046	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.033	-0.024	34.324	-0.124	-0.124	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.015	0.001	30.777	-0.147	-0.147	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.025	0.011	29.168	0.028	0.028	0.000	0.000	0.000	0.000
237	A	240	ALA	0	0.020	0.013	26.780	-0.315	-0.315	0.000	0.000	0.000	0.000
238	A	241	ALA	0	0.083	0.044	24.526	-0.465	-0.465	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.035	-0.024	23.613	-0.298	-0.298	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.005	-0.003	23.955	-0.274	-0.274	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.086	0.045	20.561	-0.459	-0.459	0.000	0.000	0.000	0.000
242	A	245	ASN	0	0.027	0.022	19.344	-1.071	-1.071	0.000	0.000	0.000	0.000
243	A	246	ALA	0	-0.017	0.008	19.397	-0.518	-0.518	0.000	0.000	0.000	0.000
244	A	247	ILE	0	0.043	0.011	17.343	-0.254	-0.254	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.031	-0.006	14.319	-0.788	-0.788	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.035	-0.031	14.921	-0.850	-0.850	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.013	0.003	16.574	-0.339	-0.339	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.014	-0.003	12.102	-0.166	-0.166	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.015	-0.013	10.523	-0.153	-0.153	0.000	0.000	0.000	0.000
250	A	253	HIS	0	0.024	0.012	12.914	-1.277	-1.277	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.017	0.005	14.276	0.392	0.392	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.074	-0.030	8.595	-1.080	-1.080	0.000	0.000	0.000	0.000
253	A	256	THR	0	-0.068	-0.033	9.938	-1.389	-1.389	0.000	0.000	0.000	0.000
254	A	257	ASP	-1	-0.784	-0.889	12.088	-18.950	-18.950	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.004	-0.006	15.148	0.259	0.259	0.000	0.000	0.000	0.000
256	A	259	PRO	0	0.034	0.015	17.665	0.498	0.498	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.048	0.022	20.044	0.383	0.383	0.000	0.000	0.000	0.000
258	A	261	GLY	0	0.011	0.009	23.443	0.147	0.147	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.725	-0.838	22.421	-11.807	-11.807	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.028	-0.009	23.126	-0.105	-0.105	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.007	0.016	18.560	0.161	0.161	0.000	0.000	0.000	0.000
262	A	265	SER	0	0.000	-0.006	23.172	0.422	0.422	0.000	0.000	0.000	0.000
263	A	266	MET	0	-0.036	-0.013	19.039	-0.537	-0.537	0.000	0.000	0.000	0.000
264	A	267	CYS	0	-0.072	-0.011	23.484	0.506	0.506	0.000	0.000	0.000	0.000
265	A	268	ARG	1	0.829	0.884	23.011	11.397	11.397	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.866	0.926	24.563	11.319	11.319	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.063	-0.028	26.561	-0.259	-0.259	0.000	0.000	0.000	0.000
268	A	271	LYS	1	0.929	0.935	23.529	12.675	12.675	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.052	0.039	29.927	0.193	0.193	0.000	0.000	0.000	0.000
270	A	273	GLU	-1	-0.717	-0.822	27.807	-10.866	-10.866	0.000	0.000	0.000	0.000
271	A	274	TYR	0	-0.050	-0.068	30.735	0.198	0.198	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.008	0.016	34.807	0.228	0.228	0.000	0.000	0.000	0.000
273	A	276	VAL	0	-0.062	-0.021	32.056	0.190	0.190	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.754	-0.847	34.202	-8.453	-8.453	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.820	-0.902	31.719	-10.037	-10.037	0.000	0.000	0.000	0.000
276	A	279	GLY	0	-0.029	-0.014	30.198	0.162	0.162	0.000	0.000	0.000	0.000
277	A	280	LEU	0	-0.025	-0.005	30.638	-0.154	-0.154	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.016	0.010	25.660	-0.283	-0.283	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.029	0.001	28.355	0.396	0.396	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.028	-0.021	27.274	-0.633	-0.633	0.000	0.000	0.000	0.000
281	A	284	PHE	0	0.039	0.005	26.412	0.424	0.424	0.000	0.000	0.000	0.000
282	A	285	PRO	0	0.013	0.032	25.928	-0.461	-0.461	0.000	0.000	0.000	0.000
283	A	286	CYS	0	-0.047	-0.029	21.624	0.045	0.045	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.803	0.867	20.883	13.586	13.586	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.849	0.946	10.511	23.238	23.238	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.800	-0.895	17.770	-13.339	-13.339	0.000	0.000	0.000	0.000
287	A	290	HIS	0	0.000	0.003	16.176	0.008	0.008	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.005	0.015	13.197	-0.412	-0.412	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.900	-0.950	14.032	-18.963	-18.963	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.050	-0.026	17.097	0.557	0.557	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.790	0.882	18.868	15.130	15.130	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.038	0.018	22.639	-0.203	-0.203	0.000	0.000	0.000	0.000
293	A	296	VAL	0	-0.041	-0.018	25.609	0.024	0.024	0.000	0.000	0.000	0.000
294	A	297	GLU	-1	-0.862	-0.921	27.618	-9.975	-9.975	0.000	0.000	0.000	0.000
295	A	298	ASN	0	-0.069	-0.043	30.819	0.118	0.118	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.002	0.018	30.361	0.114	0.114	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.916	-0.952	34.624	-7.631	-7.631	0.000	0.000	0.000	0.000
298	A	301	PHE	0	-0.012	-0.004	35.154	-0.032	-0.032	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.018	0.008	40.318	0.089	0.089	0.000	0.000	0.000	0.000
300	A	303	ASP	-1	-0.789	-0.895	43.163	-6.831	-6.831	0.000	0.000	0.000	0.000
301	A	304	PHE	0	0.033	0.013	41.184	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	305	GLY	0	0.028	0.011	40.354	-0.110	-0.110	0.000	0.000	0.000	0.000
303	A	306	ARG	1	0.865	0.903	40.078	7.010	7.010	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.931	-0.948	41.977	-6.837	-6.837	0.000	0.000	0.000	0.000
305	A	308	ARG	1	0.926	0.973	39.626	7.327	7.327	0.000	0.000	0.000	0.000
306	A	309	PHE	0	0.022	0.014	34.182	-0.125	-0.125	0.000	0.000	0.000	0.000
307	A	310	ASN	0	0.005	-0.019	38.228	-0.186	-0.186	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.058	-0.028	40.866	0.057	0.057	0.000	0.000	0.000	0.000
309	A	312	THR	0	-0.030	-0.014	35.628	-0.138	-0.138	0.000	0.000	0.000	0.000
310	A	313	LEU	0	-0.009	0.007	35.670	-0.149	-0.149	0.000	0.000	0.000	0.000
311	A	314	ASN	0	0.033	0.009	37.481	-0.094	-0.094	0.000	0.000	0.000	0.000
312	A	315	GLU	-1	-0.787	-0.824	37.005	-8.449	-8.449	0.000	0.000	0.000	0.000
313	A	316	LEU	0	-0.019	-0.011	32.494	-0.036	-0.036	0.000	0.000	0.000	0.000
314	A	317	ARG	1	0.822	0.893	36.144	7.878	7.878	0.000	0.000	0.000	0.000
315	A	318	SER	0	0.033	0.022	38.801	0.047	0.047	0.000	0.000	0.000	0.000
316	A	319	GLU	-1	-0.836	-0.883	34.803	-8.998	-8.998	0.000	0.000	0.000	0.000
317	A	320	ARG	1	0.831	0.882	35.427	8.267	8.267	0.000	0.000	0.000	0.000
318	A	321	ASP	-1	-0.818	-0.886	36.818	-7.873	-7.873	0.000	0.000	0.000	0.000
319	A	322	THR	0	-0.055	-0.037	39.777	0.181	0.181	0.000	0.000	0.000	0.000
320	A	323	VAL	0	-0.029	-0.029	34.547	0.056	0.056	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.850	0.921	37.409	8.304	8.304	0.000	0.000	0.000	0.000
322	A	325	SER	0	-0.035	-0.009	38.947	0.125	0.125	0.000	0.000	0.000	0.000
323	A	326	LEU	0	-0.054	-0.033	39.315	0.099	0.099	0.000	0.000	0.000	0.000
324	A	327	GLY	0	0.029	0.023	39.421	-0.056	-0.056	0.000	0.000	0.000	0.000
325	A	328	LEU	0	-0.054	-0.023	34.556	-0.197	-0.197	0.000	0.000	0.000	0.000
326	A	329	LEU	0	-0.069	-0.030	32.488	-0.377	-0.377	0.000	0.000	0.000	0.000
327	A	330	ASP	-2	-1.732	-1.844	33.369	-17.803	-17.803	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)