FMO DATABASE

FMODB ID: 7NQNK

Calculation Name: 5IKB-A-Xray547

Preferred Name: Glutamate receptor ionotropic kainate 4

Target Type: SINGLE PROTEIN

Ligand Name: 3-(carboxymethyl)-4-isopropenylproline

Ligand 3-letter code: KAI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5IKB

Chain ID: A

ChEMBL ID: CHEMBL3044

UniProt ID: Q01812

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3319692.647884
FMO2-HF: Nuclear repulsion	3219063.063702
FMO2-HF: Total energy	-100629.584183
FMO2-MP2: Total energy	-100919.411749

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-94.575	-87.826	7.867	-6.326	-8.288	-0.063

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / 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	7	VAL	0	-0.056	-0.036	2.892	0.115	2.565	0.283	-1.247	-1.486	-0.012
4	A	8	VAL	0	0.038	0.019	4.833	3.185	3.228	-0.001	-0.004	-0.037	0.000
45	A	49	PHE	0	0.034	0.029	4.465	-4.856	-4.777	-0.001	-0.008	-0.069	0.000
46	A	50	ASN	0	0.018	0.008	2.756	4.581	6.025	0.430	-0.712	-1.161	0.001
47	A	51	TYR	0	0.030	0.007	2.167	-24.383	-22.226	6.598	-4.562	-4.194	-0.047
48	A	52	LYS	1	0.881	0.953	2.781	35.848	36.403	0.556	0.212	-1.323	-0.005
49	A	53	ILE	0	0.041	0.025	4.124	-0.105	-0.084	0.002	-0.005	-0.018	0.000
5	A	9	THR	0	-0.037	-0.028	7.568	1.151	1.151	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.014	-0.042	10.882	0.663	0.663	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.010	0.002	13.555	0.091	0.091	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.047	-0.012	16.938	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.800	-0.839	19.018	-11.783	-11.783	0.000	0.000	0.000	0.000
10	A	14	ASN	0	-0.007	0.006	21.031	-0.804	-0.804	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.005	0.000	22.832	0.224	0.224	0.000	0.000	0.000	0.000
12	A	16	TYR	0	0.008	-0.053	18.789	-0.505	-0.505	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.036	-0.014	13.425	-0.974	-0.974	0.000	0.000	0.000	0.000
14	A	18	MET	0	0.023	0.026	17.414	0.791	0.791	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.018	-0.018	16.921	-0.984	-0.984	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.842	0.933	15.211	17.556	17.556	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.014	0.001	20.165	0.146	0.146	0.000	0.000	0.000	0.000
18	A	22	ASN	0	-0.026	-0.007	22.805	0.339	0.339	0.000	0.000	0.000	0.000
19	A	23	HIS	0	-0.025	-0.015	18.081	-0.350	-0.350	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.005	-0.018	18.411	-0.584	-0.584	0.000	0.000	0.000	0.000
21	A	25	ASP	-1	-0.891	-0.931	20.355	-12.080	-12.080	0.000	0.000	0.000	0.000
22	A	26	MET	0	-0.079	-0.025	15.949	-0.260	-0.260	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.890	-0.954	12.541	-17.762	-17.762	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.026	-0.019	9.467	-1.030	-1.030	0.000	0.000	0.000	0.000
25	A	29	ASN	0	0.017	-0.015	5.422	1.082	1.082	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.844	-0.914	9.706	-19.499	-19.499	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.894	0.953	11.120	21.143	21.143	0.000	0.000	0.000	0.000
28	A	32	TYR	0	-0.019	-0.009	11.253	0.452	0.452	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.880	-0.962	15.116	-14.129	-14.129	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.064	0.031	16.991	-0.068	-0.068	0.000	0.000	0.000	0.000
31	A	35	PHE	0	0.010	-0.004	17.290	-0.815	-0.815	0.000	0.000	0.000	0.000
32	A	36	CYS	0	-0.034	-0.015	14.259	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.034	-0.002	12.235	-1.616	-1.616	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.779	-0.874	12.935	-16.945	-16.945	0.000	0.000	0.000	0.000
35	A	39	MET	0	0.016	0.016	14.936	-0.213	-0.213	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.022	-0.019	8.576	-0.987	-0.987	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.858	0.947	10.526	16.921	16.921	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.692	-0.816	12.055	-16.072	-16.072	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.020	-0.014	11.734	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.003	0.006	8.502	-0.825	-0.825	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.999	-1.004	9.924	-18.660	-18.660	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.011	0.006	13.083	0.293	0.293	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.020	-0.014	10.210	0.275	0.275	0.000	0.000	0.000	0.000
44	A	48	ARG	1	0.814	0.916	9.131	21.640	21.640	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.865	0.927	7.709	31.259	31.259	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.017	0.013	9.937	0.164	0.164	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.014	0.004	13.630	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	57	GLY	0	-0.027	-0.012	15.248	0.892	0.892	0.000	0.000	0.000	0.000
54	A	58	ASP	-1	-0.792	-0.902	17.074	-13.953	-13.953	0.000	0.000	0.000	0.000
55	A	59	GLY	0	-0.011	0.005	19.124	0.685	0.685	0.000	0.000	0.000	0.000
56	A	60	VAL	0	-0.038	-0.019	20.259	0.500	0.500	0.000	0.000	0.000	0.000
57	A	61	TYR	0	-0.017	-0.056	19.466	-1.019	-1.019	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.017	-0.007	19.701	-0.783	-0.783	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.021	-0.001	22.077	0.388	0.388	0.000	0.000	0.000	0.000
60	A	64	PRO	0	-0.004	0.019	25.147	-0.304	-0.304	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.848	-0.937	26.736	-10.927	-10.927	0.000	0.000	0.000	0.000
62	A	66	ALA	0	-0.036	-0.032	29.070	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.045	-0.012	28.653	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.009	0.010	28.450	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.037	-0.020	23.589	-0.644	-0.644	0.000	0.000	0.000	0.000
66	A	70	TRP	0	-0.004	-0.010	21.841	0.303	0.303	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.033	0.015	21.806	-0.560	-0.560	0.000	0.000	0.000	0.000
68	A	72	GLY	0	0.020	-0.002	19.343	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	73	MET	0	-0.046	-0.012	14.849	-0.914	-0.914	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.012	0.005	15.837	-0.974	-0.974	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.067	0.039	18.057	-0.349	-0.349	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.844	-0.914	13.381	-20.873	-20.873	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.036	0.003	12.318	-1.496	-1.496	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.000	0.005	14.581	-0.665	-0.665	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.050	-0.024	16.281	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.916	0.957	9.965	26.155	26.155	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.838	0.913	11.542	17.449	17.449	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.054	-0.039	8.436	-1.910	-1.910	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.853	-0.914	6.226	-46.187	-46.187	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.002	-0.007	7.584	2.066	2.066	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.009	0.009	10.099	-0.373	-0.373	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.014	-0.009	10.874	0.816	0.816	0.000	0.000	0.000	0.000
83	A	87	ALA	0	0.055	0.030	13.425	0.042	0.042	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.039	0.032	16.734	0.052	0.052	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.039	-0.023	17.185	0.540	0.540	0.000	0.000	0.000	0.000
86	A	90	THR	0	-0.058	-0.058	20.215	-0.304	-0.304	0.000	0.000	0.000	0.000
87	A	91	ILE	0	-0.005	0.017	21.980	-0.137	-0.137	0.000	0.000	0.000	0.000
88	A	92	THR	0	-0.051	-0.055	24.039	0.422	0.422	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.093	0.051	25.998	-0.344	-0.344	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.905	-0.954	27.758	-10.789	-10.789	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.839	0.916	21.860	12.752	12.752	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.876	-0.946	23.040	-12.787	-12.787	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.855	0.941	24.461	10.768	10.768	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.050	-0.027	22.030	0.110	0.110	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.060	-0.019	18.022	-0.732	-0.732	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.784	-0.872	17.278	-16.107	-16.107	0.000	0.000	0.000	0.000
97	A	101	PHE	0	-0.011	-0.024	17.767	-0.731	-0.731	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.023	-0.010	16.317	0.001	0.001	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.931	0.957	18.333	14.378	14.378	0.000	0.000	0.000	0.000
100	A	104	PRO	0	-0.009	0.006	20.130	-0.690	-0.690	0.000	0.000	0.000	0.000
101	A	105	PHE	0	-0.001	-0.001	17.705	0.205	0.205	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.032	-0.009	21.197	0.430	0.430	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.006	-0.003	23.957	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.044	-0.005	25.445	0.125	0.125	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.082	0.035	29.200	0.086	0.086	0.000	0.000	0.000	0.000
106	A	110	ILE	0	-0.054	-0.016	31.981	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	111	SER	0	-0.020	-0.015	33.376	0.248	0.248	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.053	0.027	35.497	-0.108	-0.108	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.011	0.007	34.302	0.040	0.040	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.050	0.010	37.799	0.028	0.028	0.000	0.000	0.000	0.000
111	A	115	ARG	1	0.902	0.955	40.810	6.837	6.837	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.841	0.901	42.102	7.408	7.408	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.013	0.011	45.570	0.050	0.050	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.030	-0.013	45.677	0.127	0.127	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.011	0.004	48.852	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.023	-0.009	46.105	0.042	0.042	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.887	-0.939	46.731	-6.530	-6.530	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.079	-0.056	45.392	-0.193	-0.193	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.014	-0.007	41.374	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.852	-0.920	44.021	-6.819	-6.819	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.804	-0.898	47.328	-6.282	-6.282	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.043	-0.022	41.844	0.051	0.051	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.007	0.007	45.370	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.887	-0.910	46.832	-5.970	-5.970	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.029	-0.009	46.899	0.235	0.235	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.037	-0.033	49.338	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.017	0.004	49.691	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.064	-0.028	44.201	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.812	-0.896	42.753	-7.157	-7.157	0.000	0.000	0.000	0.000
130	A	134	TYR	0	0.036	0.008	40.393	-0.122	-0.122	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.023	0.002	37.525	0.062	0.062	0.000	0.000	0.000	0.000
132	A	136	THR	0	-0.008	-0.023	32.394	-0.173	-0.173	0.000	0.000	0.000	0.000
133	A	137	ILE	0	0.022	0.018	26.955	0.144	0.144	0.000	0.000	0.000	0.000
134	A	138	HIS	0	-0.016	-0.018	30.450	-0.097	-0.097	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.009	-0.017	28.569	-0.306	-0.306	0.000	0.000	0.000	0.000
136	A	140	GLY	0	0.014	0.017	26.812	-0.405	-0.405	0.000	0.000	0.000	0.000
137	A	141	SER	0	0.036	0.000	26.378	0.146	0.146	0.000	0.000	0.000	0.000
138	A	142	SER	0	0.016	-0.001	28.458	0.179	0.179	0.000	0.000	0.000	0.000
139	A	143	MET	0	-0.025	0.033	31.120	0.361	0.361	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.008	-0.001	30.422	0.277	0.277	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.005	0.013	32.999	0.240	0.240	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.001	-0.011	34.750	0.266	0.266	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.030	-0.006	34.603	0.039	0.039	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.007	-0.007	33.763	0.329	0.329	0.000	0.000	0.000	0.000
145	A	149	SER	0	0.010	0.025	37.699	0.093	0.093	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.936	0.953	40.153	7.376	7.376	0.000	0.000	0.000	0.000
147	A	151	TYR	0	0.007	0.017	42.989	0.216	0.216	0.000	0.000	0.000	0.000
148	A	152	GLN	0	0.081	0.018	44.343	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.011	-0.005	44.590	0.021	0.021	0.000	0.000	0.000	0.000
150	A	154	TYR	0	0.023	-0.008	40.212	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	155	GLN	0	0.009	0.001	41.721	0.043	0.043	0.000	0.000	0.000	0.000
152	A	156	ARG	1	0.778	0.867	43.652	6.323	6.323	0.000	0.000	0.000	0.000
153	A	157	MET	0	0.015	0.013	40.449	0.003	0.003	0.000	0.000	0.000	0.000
154	A	158	TRP	0	0.052	0.016	36.155	-0.169	-0.169	0.000	0.000	0.000	0.000
155	A	159	ASN	0	0.012	-0.007	40.966	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	160	TYR	0	0.007	0.016	42.712	0.037	0.037	0.000	0.000	0.000	0.000
157	A	161	MET	0	-0.048	-0.029	37.729	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	162	TYR	0	-0.068	-0.020	39.109	-0.148	-0.148	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.009	-0.018	40.920	0.036	0.036	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.795	0.923	42.962	6.993	6.993	0.000	0.000	0.000	0.000
161	A	165	GLN	0	0.004	0.018	42.838	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	166	PRO	0	0.023	-0.010	42.205	0.148	0.148	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.028	0.017	37.193	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.041	0.037	39.091	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	169	PHE	0	-0.025	-0.001	33.964	-0.177	-0.177	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.029	-0.001	31.449	0.107	0.107	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.930	0.938	28.233	9.074	9.074	0.000	0.000	0.000	0.000
168	A	172	SER	0	0.017	0.011	26.601	-0.397	-0.397	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.023	-0.032	25.883	0.503	0.503	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.791	-0.870	27.106	-10.165	-10.165	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.856	-0.920	29.795	-9.002	-9.002	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.041	0.019	31.729	0.345	0.345	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.005	-0.003	31.414	0.355	0.355	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.010	0.007	33.847	0.302	0.302	0.000	0.000	0.000	0.000
175	A	179	ARG	1	0.851	0.914	35.760	8.146	8.146	0.000	0.000	0.000	0.000
176	A	180	VAL	0	-0.011	0.015	36.975	0.244	0.244	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.051	-0.020	36.564	0.236	0.236	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.088	-0.056	38.764	0.340	0.340	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.065	-0.040	41.282	0.167	0.167	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.022	0.021	43.270	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	185	TYR	0	-0.016	-0.017	36.258	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.017	0.005	40.088	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.028	-0.004	30.498	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	188	LEU	0	0.002	0.001	35.373	0.003	0.003	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.013	0.009	30.550	-0.275	-0.275	0.000	0.000	0.000	0.000
186	A	190	GLU	-1	-0.724	-0.830	26.237	-11.376	-11.376	0.000	0.000	0.000	0.000
187	A	191	SER	0	0.027	-0.001	30.051	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	192	THR	0	0.032	0.023	26.076	0.333	0.333	0.000	0.000	0.000	0.000
189	A	193	MET	0	0.073	0.080	24.489	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	194	ASN	0	-0.041	-0.027	28.818	0.334	0.334	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.829	-0.909	30.376	-9.929	-9.929	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.023	0.028	26.547	0.235	0.235	0.000	0.000	0.000	0.000
193	A	197	TYR	0	-0.025	-0.063	27.534	0.152	0.152	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.849	0.917	32.428	8.799	8.799	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.068	-0.037	31.358	0.342	0.342	0.000	0.000	0.000	0.000
196	A	200	ARG	1	0.878	0.952	29.641	10.116	10.116	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.021	-0.017	34.230	0.290	0.290	0.000	0.000	0.000	0.000
198	A	202	CYS	0	0.063	0.038	37.259	0.060	0.060	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.012	0.009	40.563	0.118	0.118	0.000	0.000	0.000	0.000
200	A	204	LEU	0	0.006	0.017	36.002	0.134	0.134	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.033	-0.033	39.899	0.041	0.041	0.000	0.000	0.000	0.000
202	A	206	GLN	0	-0.051	-0.013	37.101	-0.303	-0.303	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.014	0.000	39.689	0.161	0.161	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.082	0.041	40.998	-0.137	-0.137	0.000	0.000	0.000	0.000
205	A	209	GLY	0	-0.023	-0.008	40.206	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.034	-0.016	33.683	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.038	-0.021	36.594	0.175	0.175	0.000	0.000	0.000	0.000
208	A	212	ASP	-1	-0.802	-0.890	32.960	-9.598	-9.598	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.027	-0.018	32.283	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	214	LYS	1	0.845	0.918	27.365	10.200	10.200	0.000	0.000	0.000	0.000
211	A	215	GLY	0	0.051	0.022	25.198	0.120	0.120	0.000	0.000	0.000	0.000
212	A	216	TYR	0	-0.027	-0.029	20.533	-0.068	-0.068	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.049	0.019	19.415	0.146	0.146	0.000	0.000	0.000	0.000
214	A	218	ILE	0	-0.032	-0.016	12.599	-0.204	-0.204	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.025	0.022	15.289	0.404	0.404	0.000	0.000	0.000	0.000
216	A	220	MET	0	-0.005	-0.017	12.441	-2.457	-2.457	0.000	0.000	0.000	0.000
217	A	221	PRO	0	0.015	0.007	12.384	1.482	1.482	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.032	0.008	15.534	-0.246	-0.246	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.020	-0.005	17.504	-0.279	-0.279	0.000	0.000	0.000	0.000
220	A	224	SER	0	-0.062	-0.019	11.882	-1.160	-1.160	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.027	-0.003	10.222	0.670	0.670	0.000	0.000	0.000	0.000
222	A	226	PHE	0	-0.017	-0.005	6.228	-1.153	-1.153	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.878	0.931	11.347	17.175	17.175	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.937	-0.948	14.907	-16.231	-16.231	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.822	-0.933	9.700	-28.916	-28.916	0.000	0.000	0.000	0.000
226	A	230	PHE	0	0.015	-0.009	8.775	0.446	0.446	0.000	0.000	0.000	0.000
227	A	231	ASP	-1	-0.849	-0.924	14.408	-15.634	-15.634	0.000	0.000	0.000	0.000
228	A	232	LEU	0	-0.018	-0.013	17.396	0.995	0.995	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.001	0.006	14.846	0.725	0.725	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.006	-0.011	16.190	0.656	0.656	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.016	-0.008	18.574	0.843	0.843	0.000	0.000	0.000	0.000
232	A	236	GLN	0	0.036	0.026	19.234	0.360	0.360	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.005	-0.009	16.263	0.607	0.607	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.053	-0.026	20.728	0.771	0.771	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.963	-0.978	23.798	-11.688	-11.688	0.000	0.000	0.000	0.000
236	A	240	ASN	0	-0.073	-0.039	23.234	0.695	0.695	0.000	0.000	0.000	0.000
237	A	241	ASN	0	-0.006	-0.006	25.321	-0.078	-0.078	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.824	0.886	20.570	14.007	14.007	0.000	0.000	0.000	0.000
239	A	243	LEU	0	-0.003	-0.002	19.442	-0.105	-0.105	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.926	-0.959	22.676	-10.518	-10.518	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.037	0.015	24.321	0.078	0.078	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.022	-0.010	18.425	0.125	0.125	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.854	0.907	22.529	10.764	10.764	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.788	0.856	24.762	10.017	10.017	0.000	0.000	0.000	0.000
245	A	249	LYS	1	0.838	0.916	20.041	14.095	14.095	0.000	0.000	0.000	0.000
246	A	250	TRP	0	-0.052	-0.033	19.471	0.227	0.227	0.000	0.000	0.000	0.000
247	A	251	TRP	0	-0.055	-0.058	22.755	-0.112	-0.112	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.844	-0.880	28.039	-9.404	-9.404	0.000	0.000	0.000	0.000
249	A	253	GLY	-1	-0.876	-0.910	30.023	-9.287	-9.287	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)