FMO DATABASE

FMODB ID: GR781

Calculation Name: 4MF3-A-Xray547

Preferred Name: Glutamate receptor ionotropic kainate 1

Target Type: SINGLE PROTEIN

Ligand Name: (3s,4as,6s,8ar)-6-[3-chloro-2-(1h-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid

Ligand 3-letter code: SXI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4MF3

Chain ID: A

ChEMBL ID: CHEMBL1918

UniProt ID: P39086

Base Structure: X-ray

Registration Date: 2025-10-04

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3406939.65896
FMO2-HF: Nuclear repulsion	3303460.535315
FMO2-HF: Total energy	-103479.123645
FMO2-MP2: Total energy	-103777.693558

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:SER)

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

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.
-71.619	-66.403	11.727	-9.43	-7.512	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.875

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	ALA	0	-0.013	-0.009	3.331	12.259	14.029	-0.005	-0.807	-0.958	-0.002
4	A	4	ASN	0	0.007	0.002	3.435	-15.472	-14.864	0.008	-0.368	-0.248	-0.003
48	A	48	LEU	0	-0.028	-0.017	4.101	-4.127	-3.823	0.000	-0.093	-0.211	0.000
49	A	49	GLY	0	0.037	0.021	2.437	-23.486	-20.166	2.009	-2.759	-2.570	-0.033
50	A	50	PHE	0	-0.046	-0.026	1.804	-40.687	-41.619	9.716	-5.371	-3.412	-0.079
51	A	51	ILE	0	0.071	0.034	4.456	5.956	6.102	-0.001	-0.032	-0.113	0.000
5	A	5	ARG	1	0.806	0.895	5.585	29.941	29.941	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.002	0.006	7.649	-3.392	-3.392	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.028	-0.010	8.021	2.431	2.431	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.008	0.001	10.790	0.980	0.980	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.000	-0.007	13.307	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.011	0.015	15.793	1.051	1.051	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.022	-0.040	19.253	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.008	-0.008	21.417	0.400	0.400	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.034	-0.012	24.904	-0.238	-0.238	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.819	-0.880	26.764	-10.314	-10.314	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.863	-0.879	27.130	-10.328	-10.328	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.000	0.006	27.062	0.138	0.138	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.020	-0.020	23.647	-0.680	-0.680	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.024	-0.015	21.637	-0.798	-0.798	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.016	0.026	24.075	0.727	0.727	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.013	-0.004	25.036	-0.633	-0.633	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.855	0.935	21.100	14.049	14.049	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.930	0.960	27.446	10.177	10.177	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.027	-0.025	28.974	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.871	-0.931	31.106	-9.399	-9.399	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.930	0.975	30.046	10.220	10.220	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.021	0.008	29.123	-0.216	-0.216	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.004	0.016	24.630	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.032	0.001	22.580	0.185	0.185	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.015	19.049	-0.420	-0.420	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.031	-0.002	13.934	1.322	1.322	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.863	-0.918	18.237	-15.958	-15.958	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.833	0.909	20.728	14.630	14.630	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.017	-0.009	19.954	0.631	0.631	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.901	-0.950	21.556	-12.528	-12.528	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.090	0.034	22.841	0.296	0.296	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.015	0.003	20.281	-0.996	-0.996	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.035	-0.013	18.988	-0.569	-0.569	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.029	0.017	17.393	-1.244	-1.244	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.802	-0.853	16.599	-16.616	-16.616	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.019	0.014	14.979	-1.177	-1.177	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.005	0.003	12.685	-1.607	-1.607	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.834	0.926	11.460	15.505	15.505	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.799	-0.898	11.068	-22.764	-22.764	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.012	-0.007	9.840	-1.936	-1.936	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.058	-0.050	7.147	-3.495	-3.495	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.028	-0.017	6.311	-6.566	-6.566	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.010	0.009	6.728	-3.236	-3.236	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.007	-0.007	7.650	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.836	-0.887	10.853	-16.988	-16.988	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.007	0.010	14.573	0.115	0.115	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.804	0.876	17.362	17.677	17.677	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.007	0.005	20.472	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.010	-0.002	23.662	0.109	0.109	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.019	0.002	24.933	0.474	0.474	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.803	-0.903	28.018	-10.549	-10.549	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.008	0.013	29.058	0.401	0.401	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.873	0.925	28.908	9.927	9.927	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.020	-0.042	25.916	-0.572	-0.572	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.035	0.022	26.513	-0.454	-0.454	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.034	-0.027	28.927	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.006	0.008	32.086	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.019	0.008	34.517	0.206	0.206	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.874	-0.949	37.799	-7.759	-7.759	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.888	0.946	38.810	8.224	8.224	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.028	0.029	36.750	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.975	-0.981	34.038	-9.615	-9.615	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.006	-0.014	29.317	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.021	30.172	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.046	0.012	27.860	-0.206	-0.206	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.041	-0.005	22.534	-0.438	-0.438	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.016	0.003	22.986	-0.509	-0.509	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.890	0.968	24.559	10.654	10.654	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.855	-0.916	21.788	-13.179	-13.179	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.050	-0.008	18.302	-0.616	-0.616	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.002	0.006	21.133	-0.274	-0.274	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.825	-0.910	23.742	-12.070	-12.070	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.090	-0.053	18.252	-0.645	-0.645	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.758	0.858	19.118	12.322	12.322	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.040	-0.019	17.357	-0.190	-0.190	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.778	-0.864	12.441	-24.551	-24.551	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.045	-0.029	10.796	-0.491	-0.491	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.030	0.017	15.246	0.722	0.722	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.013	-0.002	14.629	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.063	0.035	18.034	0.351	0.351	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.014	0.019	21.715	-0.431	-0.431	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.019	-0.006	22.132	0.671	0.671	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.027	-0.018	23.978	-0.336	-0.336	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.046	0.037	22.052	0.143	0.143	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.018	-0.027	25.732	0.471	0.471	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.058	0.030	28.342	-0.196	-0.196	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.007	-0.022	30.100	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.850	0.932	26.120	11.470	11.470	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.839	-0.932	23.781	-13.751	-13.751	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.845	0.937	26.282	9.979	9.979	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.030	-0.017	26.660	0.149	0.149	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.062	-0.022	21.874	-0.295	-0.295	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.759	-0.859	18.816	-15.528	-15.528	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.007	-0.008	19.415	-0.332	-0.332	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.032	-0.013	15.767	-0.275	-0.275	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.953	0.969	17.509	16.657	16.657	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.011	-0.001	18.711	-0.699	-0.699	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.017	0.003	18.027	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	107	MET	0	-0.023	0.003	19.872	0.447	0.447	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.007	-0.003	23.626	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.047	-0.011	26.833	0.128	0.128	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.072	0.026	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.087	-0.038	33.623	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.008	-0.012	36.764	0.094	0.094	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.013	0.005	39.104	0.013	0.013	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.007	0.010	39.946	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.051	-0.064	42.181	0.121	0.121	0.000	0.000	0.000	0.000
116	A	116	ARG	0	0.035	0.006	45.300	-0.120	-0.120	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.873	0.923	43.676	7.229	7.229	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.003	0.001	48.279	0.104	0.104	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.014	0.014	50.069	0.147	0.147	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.019	-0.020	51.666	-0.060	-0.060	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.069	-0.023	49.058	0.040	0.040	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.862	-0.927	47.148	-6.899	-6.899	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.035	-0.038	46.130	-0.188	-0.188	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.031	-0.003	44.813	0.073	0.073	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.811	-0.909	46.890	-6.436	-6.436	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.836	-0.903	50.058	-6.100	-6.100	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.011	0.017	47.190	0.106	0.106	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.025	0.012	50.185	0.114	0.114	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.846	0.922	52.065	6.145	6.145	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.044	-0.014	53.414	0.229	0.229	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.043	-0.043	55.640	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.825	0.919	56.505	5.703	5.703	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.007	0.028	51.546	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.848	-0.903	52.159	-5.993	-5.993	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.050	0.011	47.715	-0.142	-0.142	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.005	-0.020	46.424	0.104	0.104	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.024	0.022	41.417	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.017	0.014	39.209	0.141	0.141	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.915	0.933	41.420	7.176	7.176	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.879	-0.961	40.774	-7.630	-7.630	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.036	0.040	37.457	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.073	-0.064	33.939	0.260	0.260	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.043	0.014	36.048	0.103	0.103	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.014	0.046	38.548	0.203	0.203	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.046	-0.029	38.125	0.203	0.203	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.017	-0.005	38.008	0.077	0.077	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.018	-0.002	39.907	0.147	0.147	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.931	0.975	43.464	7.238	7.238	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.893	0.943	39.341	8.183	8.183	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.007	0.011	42.980	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.991	0.990	44.348	7.101	7.101	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.025	0.030	43.516	0.088	0.088	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.060	0.019	46.763	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.031	-0.022	47.873	0.093	0.093	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.024	-0.012	42.246	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.928	-0.957	46.904	-6.445	-6.445	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.884	0.931	49.091	5.881	5.881	0.000	0.000	0.000	0.000
158	A	158	MET	0	0.007	0.011	45.969	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	TRP	0	0.062	0.025	46.355	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.019	0.029	48.805	0.043	0.043	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.003	0.023	51.232	0.108	0.108	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.019	-0.004	45.281	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.057	-0.044	50.108	0.041	0.041	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.044	-0.042	51.448	0.077	0.077	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.911	0.953	53.457	5.925	5.925	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.036	0.026	49.692	-0.157	-0.157	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.009	-0.016	50.855	-0.152	-0.152	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.010	-0.006	52.254	0.063	0.063	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.028	0.014	49.719	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.057	-0.023	45.425	-0.184	-0.184	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.044	0.032	43.309	0.088	0.088	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.948	0.954	44.015	6.588	6.588	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.016	0.011	39.649	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.064	0.015	37.362	0.105	0.105	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.877	-0.919	39.076	-8.188	-8.188	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.938	-0.982	41.623	-6.844	-6.844	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.007	0.003	43.227	0.169	0.169	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.012	-0.004	38.716	0.130	0.130	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.029	0.004	43.377	0.239	0.239	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.865	0.948	46.541	6.386	6.386	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.023	-0.010	44.271	0.134	0.134	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.036	-0.011	44.331	0.054	0.054	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.057	-0.034	48.385	0.145	0.145	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.080	-0.050	51.232	0.164	0.164	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.727	-0.824	51.493	-6.092	-6.092	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.051	-0.043	45.667	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.011	0.009	46.702	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.012	-0.003	40.967	0.011	0.011	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.029	-0.016	41.571	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.039	-0.022	36.806	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.785	-0.884	31.184	-10.116	-10.116	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.074	0.021	32.485	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.013	0.020	28.267	0.228	0.228	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.034	0.017	31.259	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.008	0.006	33.569	0.164	0.164	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.824	-0.885	31.266	-10.093	-10.093	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.082	-0.071	30.741	0.042	0.042	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.041	0.015	33.570	0.126	0.126	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.042	-0.041	37.181	0.156	0.156	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.025	-0.007	34.084	0.123	0.123	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.808	0.894	32.058	9.626	9.626	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.005	0.014	38.480	0.296	0.296	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.041	-0.032	40.220	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.004	0.000	43.965	0.227	0.227	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.029	-0.003	42.487	0.101	0.101	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.003	-0.032	41.971	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.028	-0.016	37.131	-0.203	-0.203	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.037	-0.002	41.102	0.137	0.137	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.092	0.054	42.715	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.005	0.001	39.338	-0.183	-0.183	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.045	-0.007	33.355	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.026	-0.009	37.755	0.157	0.157	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.804	-0.890	34.877	-9.136	-9.136	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.002	-0.004	31.868	-0.159	-0.159	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.801	0.902	29.478	9.522	9.522	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.070	0.017	25.606	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.049	-0.015	23.339	0.047	0.047	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.033	0.018	19.926	-0.277	-0.277	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.036	-0.011	14.553	0.173	0.173	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.017	0.020	17.671	0.069	0.069	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.006	-0.033	14.568	-1.334	-1.334	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.058	0.031	16.301	0.940	0.940	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.017	0.009	18.334	-0.838	-0.838	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.006	0.006	18.452	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.019	0.004	13.804	-1.776	-1.776	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.008	-0.002	10.729	-0.201	-0.201	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.008	-0.029	8.256	-1.564	-1.564	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.895	0.971	10.851	16.689	16.689	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.862	-0.943	13.353	-18.759	-18.759	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.900	0.954	6.658	35.971	35.971	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.055	0.020	9.974	-0.149	-0.149	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.026	-0.018	11.520	1.778	1.778	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.017	-0.005	11.215	0.992	0.992	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.023	0.014	9.454	0.664	0.664	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.019	-0.008	11.527	0.920	0.920	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.022	-0.004	15.112	1.007	1.007	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.013	-0.001	10.931	-0.529	-0.529	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.010	-0.008	12.849	0.824	0.824	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.013	-0.005	16.041	0.932	0.932	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.973	-0.989	18.032	-14.937	-14.937	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.867	-0.930	14.135	-19.990	-19.990	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.013	0.013	18.683	0.390	0.390	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.804	0.892	14.326	20.370	20.370	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.001	-0.010	17.261	0.319	0.319	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.022	0.018	20.538	0.391	0.391	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.008	0.000	21.943	0.535	0.535	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.057	-0.016	17.659	0.014	0.014	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.843	0.910	22.436	11.236	11.236	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.784	-0.871	25.457	-9.750	-9.750	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.830	0.913	21.846	14.273	14.273	0.000	0.000	0.000	0.000
251	A	251	TRP	0	-0.045	-0.031	22.075	0.414	0.414	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.001	-0.030	25.045	0.085	0.085	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.798	0.897	30.096	9.844	9.844	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.041	0.026	32.433	-0.135	-0.135	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.068	-0.047	35.516	-0.136	-0.136	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.013	0.016	38.300	0.171	0.171	0.000	0.000	0.000	0.000
257	A	258	PRO	-1	-0.892	-0.927	43.720	-6.878	-6.878	0.000	0.000	0.000	0.000

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