FMO DATABASE

FMODB ID: Y9KN2

Calculation Name: 2F34-A-Xray547

Preferred Name: Glutamate receptor ionotropic kainate 1

Target Type: SINGLE PROTEIN

Ligand Name: (s)-1-(2-amino-2-carboxyethyl)-3(2-carboxythiophene-3-yl-methyl)-5-methylpyrimidine-2,4-dione | pentaethylene glycol | chloride ion

Ligand 3-letter code: UBA | 1PE | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F34

Chain ID: A

ChEMBL ID: CHEMBL2919

UniProt ID: P22756

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3289154.089996
FMO2-HF: Nuclear repulsion	3188337.564208
FMO2-HF: Total energy	-100816.525788
FMO2-MP2: Total energy	-101108.313213

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:ARG)

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

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.
-179.121	-177.488	25.648	-13.317	-13.962	-0.156

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.687 / q_NPA : 1.812

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	LEU	0	-0.020	-0.008	2.350	-13.327	-10.054	2.688	-1.899	-4.061	-0.020
4	A	7	ILE	0	0.030	0.022	3.848	13.645	13.972	0.001	-0.034	-0.295	0.000
77	A	80	HIS	0	-0.071	-0.039	4.054	-3.039	-2.922	-0.001	-0.008	-0.108	0.000
78	A	81	ARG	1	0.761	0.866	4.760	34.075	34.153	-0.001	-0.002	-0.074	0.000
80	A	83	ASP	-1	-0.796	-0.874	1.726	-180.738	-183.983	22.930	-11.023	-8.662	-0.134
81	A	84	LEU	0	-0.022	-0.021	4.497	6.569	6.684	-0.001	-0.032	-0.082	0.000
223	A	226	TYR	0	-0.003	-0.016	3.303	-3.388	-2.420	0.032	-0.319	-0.680	-0.002
5	A	8	VAL	0	0.011	0.000	5.969	-0.818	-0.818	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.013	0.002	8.915	4.505	4.505	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.020	-0.037	11.162	1.298	1.298	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.017	-0.010	14.831	0.113	0.113	0.000	0.000	0.000	0.000
9	A	12	LEU	0	-0.042	-0.009	18.439	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.817	-0.884	21.648	-23.048	-23.048	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.846	-0.865	23.797	-21.124	-21.124	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.021	-0.010	26.138	0.179	0.179	0.000	0.000	0.000	0.000
13	A	16	TYR	0	0.030	-0.033	20.938	-0.574	-0.574	0.000	0.000	0.000	0.000
14	A	17	VAL	0	-0.027	-0.016	17.813	-1.423	-1.423	0.000	0.000	0.000	0.000
15	A	18	MET	0	0.031	0.042	21.108	0.748	0.748	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.025	0.000	20.767	-1.654	-1.654	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.827	0.906	22.036	26.685	26.685	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.982	0.995	25.103	18.772	18.772	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.052	-0.048	26.970	0.802	0.802	0.000	0.000	0.000	0.000
20	A	23	ASP	-1	-0.870	-0.918	27.388	-20.688	-20.688	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.896	0.952	27.175	20.931	20.931	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.002	0.003	24.680	-0.524	-0.524	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.010	0.008	21.710	-0.456	-0.456	0.000	0.000	0.000	0.000
24	A	27	TYR	0	0.027	-0.006	18.214	0.188	0.188	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.044	0.022	14.654	-0.743	-0.743	0.000	0.000	0.000	0.000
26	A	29	ASN	0	0.031	0.000	10.977	1.210	1.210	0.000	0.000	0.000	0.000
27	A	30	ASP	-1	-0.872	-0.929	15.048	-32.756	-32.756	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.850	0.919	15.581	36.438	36.438	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.021	-0.013	15.894	1.258	1.258	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.858	-0.921	20.007	-23.975	-23.975	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.097	0.036	21.738	0.181	0.181	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.011	0.000	21.009	-1.556	-1.556	0.000	0.000	0.000	0.000
33	A	36	CYS	0	-0.062	-0.021	17.077	-0.361	-0.361	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.016	-0.001	15.666	-2.555	-2.555	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.806	-0.866	16.921	-28.800	-28.800	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.030	0.013	16.368	-1.052	-1.052	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.025	-0.005	10.429	-1.776	-1.776	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.916	0.966	13.164	33.755	33.755	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.838	-0.936	14.880	-31.664	-31.664	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.013	-0.010	12.344	-1.036	-1.036	0.000	0.000	0.000	0.000
41	A	44	SER	0	-0.082	-0.044	9.935	-0.804	-0.804	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.002	-0.018	10.903	-3.158	-3.158	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.005	0.006	13.645	0.017	0.017	0.000	0.000	0.000	0.000
44	A	47	LEU	0	-0.069	-0.043	9.423	-0.473	-0.473	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.002	0.025	9.213	-2.843	-2.843	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.053	-0.020	5.586	-7.850	-7.850	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.042	0.029	5.025	7.158	7.158	0.000	0.000	0.000	0.000
48	A	51	TYR	0	-0.019	-0.025	5.727	-10.523	-10.523	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.917	-0.951	7.435	-48.288	-48.288	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.015	0.006	9.171	-2.053	-2.053	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.896	0.947	10.495	48.229	48.229	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.004	0.000	12.867	0.111	0.111	0.000	0.000	0.000	0.000
53	A	56	VAL	0	-0.025	-0.011	14.400	-0.821	-0.821	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.006	-0.013	14.063	1.878	1.878	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.789	-0.899	17.207	-28.021	-28.021	0.000	0.000	0.000	0.000
56	A	59	GLY	0	-0.006	0.003	19.154	1.426	1.426	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.890	0.946	19.091	25.519	25.519	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.024	-0.041	17.882	-2.118	-2.118	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.013	0.015	17.268	-1.644	-1.644	0.000	0.000	0.000	0.000
60	A	63	ALA	0	-0.039	-0.029	18.422	0.590	0.590	0.000	0.000	0.000	0.000
61	A	64	GLN	0	0.012	0.014	20.321	-1.408	-1.408	0.000	0.000	0.000	0.000
62	A	65	ASN	0	-0.027	-0.029	22.160	0.919	0.919	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.901	-0.963	24.913	-19.029	-19.029	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.886	0.956	24.989	21.667	21.667	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.009	0.015	22.997	-0.279	-0.279	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.880	-0.935	19.874	-25.020	-25.020	0.000	0.000	0.000	0.000
67	A	70	TRP	0	-0.001	-0.015	16.721	0.371	0.371	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.013	-0.014	17.720	-0.934	-0.934	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.031	0.006	16.842	-0.680	-0.680	0.000	0.000	0.000	0.000
70	A	73	MET	0	-0.042	-0.007	13.283	-2.147	-2.147	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.002	0.007	12.049	-2.738	-2.738	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.834	0.917	12.501	32.627	32.627	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.820	-0.907	9.711	-43.324	-43.324	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.029	0.000	7.723	-4.598	-4.598	0.000	0.000	0.000	0.000
75	A	78	ILE	0	0.017	0.011	8.107	-3.403	-3.403	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.813	-0.874	9.474	-39.734	-39.734	0.000	0.000	0.000	0.000
79	A	82	ALA	0	-0.038	-0.018	5.701	1.699	1.699	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.018	0.013	8.273	0.763	0.763	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.013	0.000	11.424	1.850	1.850	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.068	0.026	13.906	0.817	0.817	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.027	0.028	17.271	-0.398	-0.398	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.027	-0.014	14.955	1.163	1.163	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.046	-0.030	18.808	-0.353	-0.353	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.043	0.041	18.953	-0.388	-0.388	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.005	-0.026	20.366	1.189	1.189	0.000	0.000	0.000	0.000
90	A	93	TYR	0	0.064	0.032	21.043	-0.853	-0.853	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.018	-0.016	21.947	-0.175	-0.175	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.864	0.932	17.353	27.545	27.545	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.840	-0.935	17.027	-32.178	-32.178	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.835	0.931	18.515	24.101	24.101	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.046	-0.024	15.262	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.055	-0.023	11.427	-2.401	-2.401	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.756	-0.849	12.225	-37.694	-37.694	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.012	-0.013	13.144	-1.840	-1.840	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.042	-0.012	14.425	0.069	0.069	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.964	0.972	16.050	30.569	30.569	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.004	-0.003	18.887	-1.162	-1.162	0.000	0.000	0.000	0.000
102	A	105	PHE	0	0.017	0.006	17.696	0.577	0.577	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.021	0.009	21.101	1.067	1.067	0.000	0.000	0.000	0.000
104	A	107	THR	0	0.001	0.001	24.324	-0.503	-0.503	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.041	-0.012	25.424	0.276	0.276	0.000	0.000	0.000	0.000
106	A	109	GLY	0	0.026	0.008	29.252	-0.163	-0.163	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.017	0.001	31.564	0.175	0.175	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.014	-0.011	33.989	0.356	0.356	0.000	0.000	0.000	0.000
109	A	112	ILE	0	0.003	0.003	37.147	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.001	0.013	37.915	0.042	0.042	0.000	0.000	0.000	0.000
111	A	114	TYR	0	-0.009	-0.047	40.368	0.168	0.168	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.826	0.909	44.160	13.208	13.208	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.863	0.912	43.709	14.307	14.307	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.006	0.001	48.309	0.161	0.161	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.033	-0.003	49.345	0.243	0.243	0.000	0.000	0.000	0.000
116	A	119	PRO	0	-0.009	-0.013	51.334	-0.119	-0.119	0.000	0.000	0.000	0.000
117	A	120	ILE	0	-0.059	-0.017	47.471	0.070	0.070	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.859	-0.935	47.357	-13.528	-13.528	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.039	-0.038	44.817	-0.364	-0.364	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.033	0.000	42.300	0.108	0.108	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.782	-0.878	44.367	-13.162	-13.162	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.856	-0.898	47.659	-12.222	-12.222	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.010	0.007	43.990	0.201	0.201	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.034	0.015	46.460	0.230	0.230	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.749	0.847	48.149	12.362	12.362	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.008	0.011	49.669	0.513	0.513	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.053	-0.048	51.292	-0.156	-0.156	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.899	0.960	52.684	10.869	10.869	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.046	0.048	47.907	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	GLU	-1	-0.798	-0.891	47.233	-12.716	-12.716	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.002	-0.005	43.627	-0.316	-0.316	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.022	-0.007	41.321	0.141	0.141	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.008	0.021	35.851	-0.173	-0.173	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.004	0.008	32.558	0.271	0.271	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.845	0.909	34.527	14.960	14.960	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.896	-0.980	32.202	-17.383	-17.383	0.000	0.000	0.000	0.000
137	A	140	GLY	0	0.027	0.034	29.934	-0.654	-0.654	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.024	-0.016	27.667	0.483	0.483	0.000	0.000	0.000	0.000
139	A	142	THR	0	0.057	0.017	29.673	0.241	0.241	0.000	0.000	0.000	0.000
140	A	143	MET	0	0.016	0.047	33.112	0.519	0.519	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.051	-0.027	30.179	0.423	0.423	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.011	-0.010	32.585	0.194	0.194	0.000	0.000	0.000	0.000
143	A	146	PHE	0	0.023	-0.006	33.937	0.323	0.323	0.000	0.000	0.000	0.000
144	A	147	LYS	1	0.924	0.973	35.224	16.729	16.729	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.888	0.936	32.072	17.916	17.916	0.000	0.000	0.000	0.000
146	A	149	SER	0	-0.015	0.010	36.320	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.950	0.974	37.941	15.314	15.314	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.033	0.032	38.623	0.242	0.242	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.040	0.022	42.385	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.012	-0.024	43.647	0.055	0.055	0.000	0.000	0.000	0.000
151	A	154	TYR	0	0.044	-0.005	39.222	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.874	-0.938	42.359	-13.859	-13.859	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.946	0.976	43.758	12.162	12.162	0.000	0.000	0.000	0.000
154	A	157	MET	0	-0.010	0.004	42.283	0.048	0.048	0.000	0.000	0.000	0.000
155	A	158	TRP	0	0.060	0.023	39.236	-0.163	-0.163	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.016	0.024	42.704	0.043	0.043	0.000	0.000	0.000	0.000
157	A	160	PHE	0	-0.001	0.021	45.763	0.210	0.210	0.000	0.000	0.000	0.000
158	A	161	MET	0	-0.030	-0.018	39.889	-0.110	-0.110	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.055	-0.042	42.657	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.049	-0.043	44.045	0.151	0.151	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.879	0.939	46.804	12.426	12.426	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.040	0.028	41.853	-0.289	-0.289	0.000	0.000	0.000	0.000
163	A	166	GLN	0	-0.057	-0.034	43.288	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	167	SER	0	0.013	0.010	45.155	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	168	ALA	0	0.021	0.017	43.768	-0.173	-0.173	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.039	-0.003	38.527	-0.346	-0.346	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.045	0.034	37.309	0.137	0.137	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.876	0.918	35.636	15.419	15.419	0.000	0.000	0.000	0.000
169	A	172	ASN	0	0.011	-0.009	33.049	-0.175	-0.175	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.089	0.024	31.246	0.513	0.513	0.000	0.000	0.000	0.000
171	A	174	ASP	-1	-0.879	-0.925	33.894	-17.725	-17.725	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.833	-0.899	36.323	-14.868	-14.868	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.029	0.013	37.793	0.454	0.454	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.013	0.003	35.226	0.404	0.404	0.000	0.000	0.000	0.000
175	A	178	GLN	0	0.043	0.020	39.623	0.207	0.207	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.854	0.936	42.062	14.199	14.199	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.027	0.002	41.594	0.374	0.374	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.043	-0.031	42.093	0.318	0.318	0.000	0.000	0.000	0.000
179	A	182	THR	0	-0.070	-0.036	45.591	0.309	0.309	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.048	-0.033	46.940	0.291	0.291	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.785	-0.873	48.297	-12.511	-12.511	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.062	-0.050	41.039	-0.058	-0.058	0.000	0.000	0.000	0.000
183	A	186	ALA	0	0.030	0.010	43.818	-0.048	-0.048	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.014	0.006	36.506	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.026	-0.010	37.595	-0.165	-0.165	0.000	0.000	0.000	0.000
186	A	189	MET	0	-0.026	-0.023	32.929	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.765	-0.879	28.197	-20.144	-20.144	0.000	0.000	0.000	0.000
188	A	191	SER	0	0.077	0.028	31.627	-0.233	-0.233	0.000	0.000	0.000	0.000
189	A	192	THR	0	0.036	0.023	27.120	0.496	0.496	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.026	0.014	29.857	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.003	0.005	31.792	0.383	0.383	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.851	-0.895	31.498	-19.279	-19.279	0.000	0.000	0.000	0.000
193	A	196	TYR	0	-0.068	-0.071	30.074	0.269	0.269	0.000	0.000	0.000	0.000
194	A	197	VAL	0	0.025	0.005	33.231	0.315	0.315	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.086	-0.058	36.262	0.435	0.435	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.006	0.011	35.410	0.420	0.420	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.839	0.916	32.211	18.960	18.960	0.000	0.000	0.000	0.000
198	A	201	ASN	0	-0.007	-0.006	38.454	0.611	0.611	0.000	0.000	0.000	0.000
199	A	202	CYS	0	0.072	0.034	41.717	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.002	0.019	44.452	0.427	0.427	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.021	-0.006	40.963	0.211	0.211	0.000	0.000	0.000	0.000
202	A	205	THR	0	-0.027	-0.031	41.863	-0.099	-0.099	0.000	0.000	0.000	0.000
203	A	206	GLN	0	0.000	0.001	37.014	-0.427	-0.427	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.038	0.000	40.614	0.331	0.331	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.098	0.056	41.714	-0.224	-0.224	0.000	0.000	0.000	0.000
206	A	209	GLY	0	-0.004	0.004	39.562	-0.297	-0.297	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.052	-0.010	32.838	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	211	ILE	0	-0.036	-0.016	36.160	0.334	0.334	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.840	-0.911	31.451	-19.113	-19.113	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.012	-0.009	30.728	-0.172	-0.172	0.000	0.000	0.000	0.000
211	A	214	LYS	1	0.753	0.863	25.839	20.030	20.030	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.062	0.014	23.990	0.380	0.380	0.000	0.000	0.000	0.000
213	A	216	TYR	0	-0.022	0.000	20.402	-0.232	-0.232	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.054	0.023	18.085	0.489	0.489	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.038	-0.010	11.591	-0.343	-0.343	0.000	0.000	0.000	0.000
216	A	219	GLY	0	0.021	0.027	12.636	0.188	0.188	0.000	0.000	0.000	0.000
217	A	220	THR	0	0.004	-0.029	8.258	-3.206	-3.206	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.024	0.013	5.213	4.572	4.572	0.000	0.000	0.000	0.000
219	A	222	ILE	0	0.025	0.020	8.554	-0.651	-0.651	0.000	0.000	0.000	0.000
220	A	223	GLY	0	0.006	0.009	10.274	-2.125	-2.125	0.000	0.000	0.000	0.000
221	A	224	SER	0	-0.020	0.005	7.135	-4.049	-4.049	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.012	-0.001	6.322	3.817	3.817	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.853	0.929	8.484	41.076	41.076	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.819	-0.915	11.627	-33.141	-33.141	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.890	0.939	9.239	55.011	55.011	0.000	0.000	0.000	0.000
227	A	230	ILE	0	0.046	0.017	9.301	1.601	1.601	0.000	0.000	0.000	0.000
228	A	231	THR	0	-0.013	-0.004	13.252	2.872	2.872	0.000	0.000	0.000	0.000
229	A	232	ILE	0	-0.017	-0.004	16.171	1.703	1.703	0.000	0.000	0.000	0.000
230	A	233	ALA	0	0.036	0.024	15.099	1.473	1.473	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.041	-0.015	16.188	1.309	1.309	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.018	-0.011	18.841	1.329	1.329	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.018	0.002	19.222	-0.171	-0.171	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.013	-0.012	18.007	1.149	1.149	0.000	0.000	0.000	0.000
235	A	238	GLN	0	-0.056	-0.023	22.054	1.049	1.049	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.916	-0.953	24.835	-23.035	-23.035	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.859	-0.915	22.511	-26.300	-26.300	0.000	0.000	0.000	0.000
238	A	241	GLY	0	0.020	0.004	26.614	0.197	0.197	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.837	0.916	21.743	27.519	27.519	0.000	0.000	0.000	0.000
240	A	243	LEU	0	-0.032	-0.021	20.719	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	244	HIS	0	-0.002	0.005	24.589	0.597	0.597	0.000	0.000	0.000	0.000
242	A	245	MET	0	0.015	0.004	27.416	0.469	0.469	0.000	0.000	0.000	0.000
243	A	246	MET	0	-0.015	-0.004	20.298	-0.240	-0.240	0.000	0.000	0.000	0.000
244	A	247	LYS	1	0.876	0.924	25.668	20.753	20.753	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.888	-0.959	27.874	-18.653	-18.653	0.000	0.000	0.000	0.000
246	A	249	LYS	1	0.758	0.876	23.635	25.877	25.877	0.000	0.000	0.000	0.000
247	A	250	TRP	0	-0.051	-0.037	23.922	0.491	0.491	0.000	0.000	0.000	0.000
248	A	251	TRP	0	-0.009	-0.034	25.326	0.080	0.080	0.000	0.000	0.000	0.000
249	A	252	ARG	1	0.902	0.993	31.395	19.123	19.123	0.000	0.000	0.000	0.000
250	A	253	GLY	0	0.007	0.000	34.446	-0.333	-0.333	0.000	0.000	0.000	0.000
251	A	254	ASN	-1	-0.977	-0.981	37.243	-15.786	-15.786	0.000	0.000	0.000	0.000

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