FMO DATABASE

FMODB ID: 7N93K

Calculation Name: 6KU3-B-Xray547

Preferred Name:

Target Type:

Ligand Name: gibberellin a4 | 2-oxoglutaric acid

Ligand 3-letter code: GA4 | AKG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6KU3

Chain ID: B

ChEMBL ID:

UniProt ID: Q8S0S6

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4693719.401564
FMO2-HF: Nuclear repulsion	4572890.412996
FMO2-HF: Total energy	-120828.988568
FMO2-MP2: Total energy	-121182.653169

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:10:VAL)

Summations of interaction energy for fragment #1(A:10:VAL)

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.
38.621	46.098	5.358	-5.249	-7.583	-0.058

Interaction energy analysis for fragmet #1(A:10:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.770 / q_NPA : 0.881

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	12	HIS	0	-0.042	-0.035	2.459	-32.984	-29.174	2.168	-3.353	-2.625	-0.036
4	A	13	ILE	0	0.000	-0.003	5.222	0.536	0.553	-0.001	-0.006	-0.009	0.000
88	A	97	ARG	1	0.903	0.942	2.496	60.363	62.393	1.148	-0.959	-2.218	-0.008
93	A	102	GLY	0	0.003	-0.017	2.551	-2.736	-2.413	1.906	-1.093	-1.135	0.000
94	A	103	ASP	-1	-0.783	-0.860	3.084	-41.458	-41.131	0.108	0.476	-0.911	-0.011
95	A	104	MET	0	-0.058	-0.018	3.352	-4.432	-3.639	0.028	-0.288	-0.533	-0.003
306	A	315	ARG	1	0.844	0.910	3.542	39.114	39.291	0.001	-0.026	-0.152	0.000
5	A	14	PRO	0	0.030	0.020	7.894	2.563	2.563	0.000	0.000	0.000	0.000
6	A	15	LEU	0	0.005	0.006	10.569	1.561	1.561	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.001	0.009	13.950	0.173	0.173	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.895	0.946	17.392	12.609	12.609	0.000	0.000	0.000	0.000
9	A	18	SER	0	-0.032	-0.037	20.987	-0.192	-0.192	0.000	0.000	0.000	0.000
10	A	19	PRO	0	-0.061	-0.023	21.970	0.237	0.237	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.864	-0.941	24.665	-10.508	-10.508	0.000	0.000	0.000	0.000
12	A	21	PRO	0	-0.039	-0.030	28.248	0.001	0.001	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.006	0.001	31.372	0.238	0.238	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.780	-0.879	26.285	-12.001	-12.001	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.065	-0.028	29.326	-0.255	-0.255	0.000	0.000	0.000	0.000
16	A	25	PHE	0	0.039	0.019	30.716	0.336	0.336	0.000	0.000	0.000	0.000
17	A	26	SER	0	-0.011	-0.030	32.376	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.017	0.007	35.035	0.233	0.233	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.034	-0.009	31.651	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	29	PRO	0	0.022	0.015	33.467	0.217	0.217	0.000	0.000	0.000	0.000
21	A	30	VAL	0	-0.014	-0.012	35.214	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	31	VAL	0	-0.002	0.005	37.247	0.234	0.234	0.000	0.000	0.000	0.000
23	A	32	ASP	-1	-0.810	-0.895	38.816	-7.452	-7.452	0.000	0.000	0.000	0.000
24	A	33	LEU	0	0.020	-0.012	37.588	0.088	0.088	0.000	0.000	0.000	0.000
25	A	34	GLY	0	-0.065	-0.025	41.121	0.091	0.091	0.000	0.000	0.000	0.000
26	A	35	SER	0	0.021	0.009	44.582	0.185	0.185	0.000	0.000	0.000	0.000
27	A	36	PRO	0	0.026	0.009	45.953	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.016	0.010	46.337	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.006	0.015	41.760	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.078	0.036	41.105	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.827	0.909	41.129	7.120	7.120	0.000	0.000	0.000	0.000
32	A	41	ALA	0	0.018	0.007	40.289	-0.116	-0.116	0.000	0.000	0.000	0.000
33	A	42	VAL	0	0.010	0.005	35.873	-0.227	-0.227	0.000	0.000	0.000	0.000
34	A	43	VAL	0	-0.006	0.016	36.314	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.863	-0.910	37.038	-8.131	-8.131	0.000	0.000	0.000	0.000
36	A	45	ALA	0	-0.005	-0.004	34.328	-0.182	-0.182	0.000	0.000	0.000	0.000
37	A	46	CYS	0	-0.054	-0.027	32.516	-0.435	-0.435	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.782	-0.868	32.406	-8.321	-8.321	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.812	0.904	33.460	8.208	8.208	0.000	0.000	0.000	0.000
40	A	49	TYR	0	-0.042	-0.034	30.685	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.045	0.042	28.818	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	51	PHE	0	-0.040	-0.040	26.815	-0.284	-0.284	0.000	0.000	0.000	0.000
43	A	52	PHE	0	0.035	0.008	29.923	0.318	0.318	0.000	0.000	0.000	0.000
44	A	53	LYS	1	0.838	0.922	31.721	8.946	8.946	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.007	-0.004	33.575	0.254	0.254	0.000	0.000	0.000	0.000
46	A	55	VAL	0	0.018	0.000	35.708	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	56	ASN	0	-0.047	-0.049	38.588	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	57	HIS	0	-0.019	-0.013	36.636	0.201	0.201	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.012	0.005	39.033	0.051	0.051	0.000	0.000	0.000	0.000
50	A	59	VAL	0	-0.034	-0.009	34.891	0.067	0.067	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.043	0.021	38.210	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	61	THR	0	0.092	0.036	37.105	-0.175	-0.175	0.000	0.000	0.000	0.000
53	A	62	ASP	-1	-0.876	-0.924	36.736	-8.016	-8.016	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.105	-0.061	35.769	-0.185	-0.185	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.030	-0.004	32.680	-0.394	-0.394	0.000	0.000	0.000	0.000
56	A	65	ASP	-1	-0.845	-0.929	32.076	-9.410	-9.410	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.818	0.905	33.144	8.302	8.302	0.000	0.000	0.000	0.000
58	A	67	ALA	0	0.035	0.014	29.835	-0.205	-0.205	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.876	-0.941	28.090	-11.165	-11.165	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.005	0.003	28.558	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.905	-0.967	29.794	-10.215	-10.215	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.003	0.009	24.894	-0.386	-0.386	0.000	0.000	0.000	0.000
63	A	72	VAL	0	-0.034	-0.024	24.828	-0.569	-0.569	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.944	0.986	25.843	9.656	9.656	0.000	0.000	0.000	0.000
65	A	74	PHE	0	0.009	0.013	20.411	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	75	PHE	0	0.002	-0.019	19.180	-0.425	-0.425	0.000	0.000	0.000	0.000
67	A	76	SER	0	-0.092	-0.040	21.811	-0.365	-0.365	0.000	0.000	0.000	0.000
68	A	77	GLN	0	-0.027	-0.008	23.089	0.543	0.543	0.000	0.000	0.000	0.000
69	A	78	THR	0	0.025	0.008	21.974	-0.884	-0.884	0.000	0.000	0.000	0.000
70	A	79	GLN	0	-0.066	-0.058	15.226	0.245	0.245	0.000	0.000	0.000	0.000
71	A	80	PRO	0	0.043	0.012	18.348	-0.227	-0.227	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.827	-0.906	19.418	-12.577	-12.577	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.768	0.891	18.294	16.588	16.588	0.000	0.000	0.000	0.000
74	A	83	ASP	-1	-0.800	-0.912	15.135	-20.146	-20.146	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.796	0.892	17.050	12.735	12.735	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.040	-0.010	19.395	0.820	0.820	0.000	0.000	0.000	0.000
77	A	86	GLY	0	-0.008	0.019	15.686	0.014	0.014	0.000	0.000	0.000	0.000
78	A	87	PRO	0	-0.024	-0.015	12.250	0.188	0.188	0.000	0.000	0.000	0.000
79	A	88	ALA	0	-0.017	-0.014	13.388	0.949	0.949	0.000	0.000	0.000	0.000
80	A	89	TYR	0	0.008	0.008	11.021	-0.254	-0.254	0.000	0.000	0.000	0.000
81	A	90	PRO	0	0.008	-0.005	15.074	-0.279	-0.279	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.004	-0.005	17.646	0.231	0.231	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.032	0.029	18.289	-0.095	-0.095	0.000	0.000	0.000	0.000
84	A	93	TYR	0	-0.037	-0.062	15.444	-0.594	-0.594	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.005	-0.005	13.062	-0.887	-0.887	0.000	0.000	0.000	0.000
86	A	95	SER	0	0.017	0.010	11.820	0.314	0.314	0.000	0.000	0.000	0.000
87	A	96	LYS	1	0.971	0.990	7.903	25.893	25.893	0.000	0.000	0.000	0.000
89	A	98	ILE	0	-0.017	0.000	7.335	4.241	4.241	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.034	0.033	8.171	-1.415	-1.415	0.000	0.000	0.000	0.000
91	A	100	PHE	0	0.009	-0.010	7.176	-1.650	-1.650	0.000	0.000	0.000	0.000
92	A	101	ASN	0	-0.078	-0.039	5.211	-4.127	-4.127	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.029	0.020	7.177	1.978	1.978	0.000	0.000	0.000	0.000
97	A	106	TRP	0	-0.083	-0.057	10.243	-2.065	-2.065	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.038	-0.028	11.828	2.125	2.125	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.792	-0.827	12.772	-19.109	-19.109	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.041	-0.057	11.146	1.419	1.419	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.034	0.029	17.154	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.042	-0.022	15.340	0.026	0.026	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.003	-0.009	18.987	0.075	0.075	0.000	0.000	0.000	0.000
104	A	113	ALA	0	0.031	0.007	22.442	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.046	-0.027	24.248	0.209	0.209	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.881	-0.943	27.890	-9.518	-9.518	0.000	0.000	0.000	0.000
107	A	116	ASP	-1	-0.790	-0.871	31.011	-8.516	-8.516	0.000	0.000	0.000	0.000
108	A	117	ALA	0	-0.001	0.018	32.645	-0.234	-0.234	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.043	-0.034	32.540	0.203	0.203	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.014	-0.016	26.702	-0.315	-0.315	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.032	0.024	27.244	0.314	0.314	0.000	0.000	0.000	0.000
112	A	121	ASP	-1	-0.896	-0.957	28.440	-9.634	-9.634	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.038	-0.020	26.906	-0.146	-0.146	0.000	0.000	0.000	0.000
114	A	123	CYS	0	-0.053	0.005	23.920	-0.727	-0.727	0.000	0.000	0.000	0.000
115	A	124	THR	0	0.029	0.014	24.966	0.035	0.035	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.029	0.017	21.118	0.206	0.206	0.000	0.000	0.000	0.000
117	A	126	PRO	0	0.042	0.005	24.252	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.071	0.025	25.627	0.312	0.312	0.000	0.000	0.000	0.000
119	A	128	CYS	0	-0.061	-0.003	28.243	0.535	0.535	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.080	0.030	30.384	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.032	0.014	33.434	0.083	0.083	0.000	0.000	0.000	0.000
122	A	131	PHE	0	0.059	0.009	24.847	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.861	0.921	27.308	10.660	10.660	0.000	0.000	0.000	0.000
124	A	133	ALA	0	0.001	0.012	31.135	0.059	0.059	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.012	-0.001	32.129	0.094	0.094	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.027	-0.017	26.518	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	136	ASN	0	0.072	0.032	30.662	-0.197	-0.197	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.871	-0.921	33.232	-8.228	-8.228	0.000	0.000	0.000	0.000
129	A	138	TYR	0	0.030	0.010	28.360	0.124	0.124	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.031	-0.011	28.103	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	140	SER	0	0.045	0.032	31.667	0.140	0.140	0.000	0.000	0.000	0.000
132	A	141	GLY	0	-0.010	-0.007	35.150	0.210	0.210	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.010	-0.010	29.568	0.106	0.106	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.842	0.904	31.710	9.020	9.020	0.000	0.000	0.000	0.000
135	A	144	LYS	1	0.892	0.947	33.346	8.336	8.336	0.000	0.000	0.000	0.000
136	A	145	VAL	0	-0.034	-0.008	33.966	0.169	0.169	0.000	0.000	0.000	0.000
137	A	146	ALA	0	-0.002	-0.011	31.541	0.069	0.069	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.009	0.007	33.447	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.962	0.987	36.520	7.775	7.775	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.025	-0.008	33.056	0.127	0.127	0.000	0.000	0.000	0.000
141	A	150	MET	0	0.002	-0.003	32.274	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.802	-0.871	36.160	-7.650	-7.650	0.000	0.000	0.000	0.000
143	A	152	ALA	0	-0.007	0.000	38.801	0.131	0.131	0.000	0.000	0.000	0.000
144	A	153	MET	0	-0.053	-0.035	31.893	0.029	0.029	0.000	0.000	0.000	0.000
145	A	154	SER	0	-0.005	-0.010	38.079	0.123	0.123	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.902	-0.949	40.257	-6.862	-6.862	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.003	0.008	41.546	0.144	0.144	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.067	-0.047	36.935	0.089	0.089	0.000	0.000	0.000	0.000
149	A	158	GLY	0	-0.019	0.008	41.635	0.067	0.067	0.000	0.000	0.000	0.000
150	A	159	ILE	0	-0.051	-0.029	39.798	0.131	0.131	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.012	0.000	44.130	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	161	GLN	0	-0.085	-0.043	41.381	0.085	0.085	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.051	0.011	42.882	-0.162	-0.162	0.000	0.000	0.000	0.000
154	A	163	ASP	-1	-0.812	-0.899	40.720	-7.545	-7.545	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.034	-0.010	39.065	-0.215	-0.215	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.035	-0.020	33.842	-0.233	-0.233	0.000	0.000	0.000	0.000
157	A	166	SER	0	-0.024	-0.036	34.958	-0.237	-0.237	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.055	0.030	36.091	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.043	-0.027	32.166	-0.161	-0.161	0.000	0.000	0.000	0.000
160	A	169	VAL	0	-0.041	-0.022	30.222	-0.303	-0.303	0.000	0.000	0.000	0.000
161	A	170	THR	0	-0.050	-0.036	32.509	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	171	ALA	0	0.021	0.036	34.367	0.186	0.186	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.904	-0.944	34.086	-8.512	-8.512	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.021	0.004	31.003	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.051	-0.043	29.708	-0.311	-0.311	0.000	0.000	0.000	0.000
166	A	175	ASP	-1	-0.831	-0.882	23.197	-13.109	-13.109	0.000	0.000	0.000	0.000
167	A	176	GLN	0	-0.012	0.012	25.530	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.007	0.001	20.032	-0.225	-0.225	0.000	0.000	0.000	0.000
169	A	178	PHE	0	0.036	0.008	23.098	0.252	0.252	0.000	0.000	0.000	0.000
170	A	179	ARG	1	0.873	0.941	13.403	18.624	18.624	0.000	0.000	0.000	0.000
171	A	180	VAL	0	0.016	0.020	20.663	0.560	0.560	0.000	0.000	0.000	0.000
172	A	181	ASN	0	0.018	0.003	17.493	-1.156	-1.156	0.000	0.000	0.000	0.000
173	A	182	HIS	0	0.018	0.007	18.345	1.478	1.478	0.000	0.000	0.000	0.000
174	A	183	TYR	0	0.015	0.007	16.025	-0.794	-0.794	0.000	0.000	0.000	0.000
175	A	184	PRO	0	0.040	0.028	16.226	1.034	1.034	0.000	0.000	0.000	0.000
176	A	185	PRO	0	-0.005	0.009	18.266	-0.569	-0.569	0.000	0.000	0.000	0.000
177	A	186	CYS	0	-0.007	-0.004	15.563	-0.342	-0.342	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.978	0.978	18.327	13.623	13.623	0.000	0.000	0.000	0.000
179	A	188	ALA	0	-0.032	-0.007	17.291	0.481	0.481	0.000	0.000	0.000	0.000
180	A	189	LEU	0	0.035	0.005	15.927	-0.175	-0.175	0.000	0.000	0.000	0.000
181	A	190	GLN	0	0.004	0.002	19.810	0.052	0.052	0.000	0.000	0.000	0.000
182	A	191	GLY	0	-0.022	-0.008	23.366	0.302	0.302	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.014	0.000	20.202	0.304	0.304	0.000	0.000	0.000	0.000
184	A	193	GLY	0	0.023	0.025	22.938	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.027	-0.001	18.246	-0.184	-0.184	0.000	0.000	0.000	0.000
186	A	195	SER	0	0.020	0.010	18.312	0.612	0.612	0.000	0.000	0.000	0.000
187	A	196	VAL	0	0.008	0.007	12.148	-0.588	-0.588	0.000	0.000	0.000	0.000
188	A	197	THR	0	0.014	0.001	11.943	1.739	1.739	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.016	0.010	12.572	-1.634	-1.634	0.000	0.000	0.000	0.000
190	A	199	PHE	0	-0.019	-0.038	13.369	-1.138	-1.138	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.078	0.038	12.553	0.888	0.888	0.000	0.000	0.000	0.000
192	A	201	GLU	-1	-0.849	-0.919	13.451	-15.899	-15.899	0.000	0.000	0.000	0.000
193	A	202	HIS	1	0.778	0.896	14.774	16.205	16.205	0.000	0.000	0.000	0.000
194	A	203	THR	0	0.031	0.010	16.934	0.348	0.348	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.771	-0.864	18.711	-15.532	-15.532	0.000	0.000	0.000	0.000
196	A	205	PRO	0	0.012	0.016	18.504	0.555	0.555	0.000	0.000	0.000	0.000
197	A	206	GLN	0	0.061	0.039	20.999	0.220	0.220	0.000	0.000	0.000	0.000
198	A	207	LEU	0	0.012	-0.001	24.362	0.052	0.052	0.000	0.000	0.000	0.000
199	A	208	VAL	0	0.045	0.011	27.502	0.072	0.072	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.076	-0.038	23.246	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	210	VAL	0	0.010	0.008	25.810	0.326	0.326	0.000	0.000	0.000	0.000
202	A	211	LEU	0	-0.006	0.002	23.020	-0.297	-0.297	0.000	0.000	0.000	0.000
203	A	212	ARG	1	0.891	0.929	26.618	10.718	10.718	0.000	0.000	0.000	0.000
204	A	213	SER	0	-0.061	-0.042	25.746	-0.437	-0.437	0.000	0.000	0.000	0.000
205	A	214	ASN	0	0.113	0.065	26.183	0.149	0.149	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.036	0.012	28.250	-0.118	-0.118	0.000	0.000	0.000	0.000
207	A	216	THR	0	-0.110	-0.058	24.317	0.385	0.385	0.000	0.000	0.000	0.000
208	A	217	SER	0	0.034	0.045	25.906	-0.247	-0.247	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.083	0.020	21.912	-0.353	-0.353	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.031	0.006	21.545	-0.656	-0.656	0.000	0.000	0.000	0.000
211	A	220	GLN	0	0.030	0.009	21.859	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	221	ILE	0	0.045	0.018	22.401	-0.567	-0.567	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.007	0.000	22.682	0.085	0.085	0.000	0.000	0.000	0.000
214	A	223	LEU	0	0.002	0.004	24.678	0.302	0.302	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.890	0.929	27.281	9.732	9.732	0.000	0.000	0.000	0.000
216	A	225	ASP	-1	-0.833	-0.922	29.247	-10.488	-10.488	0.000	0.000	0.000	0.000
217	A	226	GLY	0	-0.026	-0.010	25.259	-0.132	-0.132	0.000	0.000	0.000	0.000
218	A	227	GLN	0	-0.069	-0.026	24.644	-0.584	-0.584	0.000	0.000	0.000	0.000
219	A	228	TRP	0	-0.056	-0.026	19.334	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	229	VAL	0	0.020	0.022	24.719	0.176	0.176	0.000	0.000	0.000	0.000
221	A	230	SER	0	-0.012	-0.019	25.997	-0.655	-0.655	0.000	0.000	0.000	0.000
222	A	231	VAL	0	0.003	0.008	26.571	0.498	0.498	0.000	0.000	0.000	0.000
223	A	232	PRO	0	-0.019	-0.012	28.047	-0.268	-0.268	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.026	-0.037	26.935	-0.044	-0.044	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.814	-0.885	29.576	-8.815	-8.815	0.000	0.000	0.000	0.000
226	A	235	ARG	1	0.853	0.940	31.459	8.690	8.690	0.000	0.000	0.000	0.000
227	A	236	ASP	-1	-0.804	-0.900	32.392	-8.828	-8.828	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.018	-0.006	34.057	0.339	0.339	0.000	0.000	0.000	0.000
229	A	238	PHE	0	-0.015	-0.009	30.400	-0.305	-0.305	0.000	0.000	0.000	0.000
230	A	239	PHE	0	-0.038	-0.029	28.099	0.234	0.234	0.000	0.000	0.000	0.000
231	A	240	VAL	0	-0.008	0.008	28.726	-0.267	-0.267	0.000	0.000	0.000	0.000
232	A	241	ASN	0	-0.027	-0.027	23.145	0.377	0.377	0.000	0.000	0.000	0.000
233	A	242	VAL	0	0.037	0.012	27.107	0.134	0.134	0.000	0.000	0.000	0.000
234	A	243	GLY	0	0.016	0.007	24.517	-0.479	-0.479	0.000	0.000	0.000	0.000
235	A	244	ASP	-1	-0.735	-0.842	20.942	-13.460	-13.460	0.000	0.000	0.000	0.000
236	A	245	SER	0	-0.027	-0.022	24.579	0.436	0.436	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.006	0.016	26.757	0.410	0.410	0.000	0.000	0.000	0.000
238	A	247	GLN	0	0.019	0.028	26.702	0.170	0.170	0.000	0.000	0.000	0.000
239	A	248	VAL	0	-0.046	-0.011	27.153	0.321	0.321	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.001	0.002	29.925	0.321	0.321	0.000	0.000	0.000	0.000
241	A	250	THR	0	-0.018	-0.012	32.438	0.335	0.335	0.000	0.000	0.000	0.000
242	A	251	ASN	0	0.006	-0.010	33.392	-0.137	-0.137	0.000	0.000	0.000	0.000
243	A	252	GLY	0	0.016	0.015	30.890	0.046	0.046	0.000	0.000	0.000	0.000
244	A	253	ARG	1	0.790	0.890	31.924	7.791	7.791	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.032	0.001	31.737	0.005	0.005	0.000	0.000	0.000	0.000
246	A	255	LYS	1	0.876	0.917	27.894	9.693	9.693	0.000	0.000	0.000	0.000
247	A	256	SER	0	-0.005	-0.025	23.708	0.222	0.222	0.000	0.000	0.000	0.000
248	A	257	VAL	0	-0.025	0.017	24.292	-0.118	-0.118	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.842	0.915	18.793	14.575	14.575	0.000	0.000	0.000	0.000
250	A	259	HIS	0	-0.021	-0.026	20.376	0.011	0.011	0.000	0.000	0.000	0.000
251	A	260	ARG	1	0.877	0.937	17.066	14.959	14.959	0.000	0.000	0.000	0.000
252	A	261	VAL	0	-0.022	-0.010	17.194	0.970	0.970	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.007	0.005	16.762	-1.437	-1.437	0.000	0.000	0.000	0.000
254	A	263	ALA	0	0.001	-0.005	16.213	0.723	0.723	0.000	0.000	0.000	0.000
255	A	264	ASN	0	0.042	0.031	18.196	0.483	0.483	0.000	0.000	0.000	0.000
256	A	265	SER	0	0.037	0.011	20.245	-0.595	-0.595	0.000	0.000	0.000	0.000
257	A	266	LEU	0	-0.041	-0.024	21.767	0.093	0.093	0.000	0.000	0.000	0.000
258	A	267	LYS	1	0.929	0.953	24.701	11.217	11.217	0.000	0.000	0.000	0.000
259	A	268	SER	0	0.033	-0.003	22.051	-0.446	-0.446	0.000	0.000	0.000	0.000
260	A	269	ARG	1	0.811	0.918	21.402	13.822	13.822	0.000	0.000	0.000	0.000
261	A	270	VAL	0	0.027	0.019	21.586	-0.729	-0.729	0.000	0.000	0.000	0.000
262	A	271	SER	0	-0.062	-0.053	21.826	0.341	0.341	0.000	0.000	0.000	0.000
263	A	272	PHE	0	0.002	0.027	22.737	-0.584	-0.584	0.000	0.000	0.000	0.000
264	A	273	ILE	0	-0.022	-0.020	20.259	0.191	0.191	0.000	0.000	0.000	0.000
265	A	274	TYR	0	-0.003	-0.007	23.789	-0.304	-0.304	0.000	0.000	0.000	0.000
266	A	275	PHE	0	-0.050	-0.037	19.774	-0.208	-0.208	0.000	0.000	0.000	0.000
267	A	276	GLY	0	0.074	0.035	24.775	0.080	0.080	0.000	0.000	0.000	0.000
268	A	277	GLY	0	0.021	-0.011	25.744	-0.109	-0.109	0.000	0.000	0.000	0.000
269	A	278	PRO	0	0.042	0.033	26.400	0.246	0.246	0.000	0.000	0.000	0.000
270	A	279	PRO	0	0.054	0.027	27.823	-0.402	-0.402	0.000	0.000	0.000	0.000
271	A	280	LEU	0	-0.026	-0.018	23.902	-0.063	-0.063	0.000	0.000	0.000	0.000
272	A	281	ALA	0	0.001	-0.004	27.204	-0.174	-0.174	0.000	0.000	0.000	0.000
273	A	282	GLN	0	-0.030	0.007	29.687	0.357	0.357	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.879	0.905	29.358	8.518	8.518	0.000	0.000	0.000	0.000
275	A	284	ILE	0	-0.040	-0.021	26.492	0.164	0.164	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.021	-0.005	30.332	-0.095	-0.095	0.000	0.000	0.000	0.000
277	A	286	PRO	0	-0.033	-0.013	32.632	0.011	0.011	0.000	0.000	0.000	0.000
278	A	287	LEU	0	0.018	0.007	35.014	0.129	0.129	0.000	0.000	0.000	0.000
279	A	288	PRO	0	0.004	-0.006	37.598	0.100	0.100	0.000	0.000	0.000	0.000
280	A	289	GLN	0	-0.005	-0.005	40.757	0.029	0.029	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.054	-0.026	37.347	0.067	0.067	0.000	0.000	0.000	0.000
282	A	291	LEU	0	-0.069	-0.004	37.753	-0.046	-0.046	0.000	0.000	0.000	0.000
283	A	292	GLY	0	0.046	0.015	41.565	0.164	0.164	0.000	0.000	0.000	0.000
284	A	293	GLU	-1	-0.937	-0.979	44.445	-6.383	-6.383	0.000	0.000	0.000	0.000
285	A	294	GLY	0	-0.014	0.000	45.121	0.003	0.003	0.000	0.000	0.000	0.000
286	A	295	GLU	-1	-0.864	-0.905	39.071	-7.860	-7.860	0.000	0.000	0.000	0.000
287	A	296	GLN	0	-0.061	-0.040	37.913	-0.171	-0.171	0.000	0.000	0.000	0.000
288	A	297	SER	0	0.006	0.006	33.061	-0.159	-0.159	0.000	0.000	0.000	0.000
289	A	298	LEU	0	0.024	0.008	31.666	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	299	TYR	0	0.000	0.010	27.078	-0.216	-0.216	0.000	0.000	0.000	0.000
291	A	300	LYS	1	0.903	0.943	25.929	10.941	10.941	0.000	0.000	0.000	0.000
292	A	301	GLU	-1	-0.834	-0.894	29.530	-8.801	-8.801	0.000	0.000	0.000	0.000
293	A	302	PHE	0	-0.017	-0.008	25.206	-0.297	-0.297	0.000	0.000	0.000	0.000
294	A	303	THR	0	0.001	0.008	26.112	0.344	0.344	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.010	-0.019	21.653	-0.631	-0.631	0.000	0.000	0.000	0.000
296	A	305	ASP	-1	-0.815	-0.889	23.033	-13.006	-13.006	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.859	-0.934	21.432	-11.587	-11.587	0.000	0.000	0.000	0.000
298	A	307	TYR	0	-0.029	-0.031	20.394	-0.715	-0.715	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.842	0.908	18.901	12.773	12.773	0.000	0.000	0.000	0.000
300	A	309	LYS	1	0.801	0.865	17.035	11.845	11.845	0.000	0.000	0.000	0.000
301	A	310	ALA	0	0.010	0.004	15.701	-1.004	-1.004	0.000	0.000	0.000	0.000
302	A	311	ALA	0	0.002	-0.003	14.916	-1.077	-1.077	0.000	0.000	0.000	0.000
303	A	312	TYR	0	-0.042	-0.008	12.287	-1.690	-1.690	0.000	0.000	0.000	0.000
304	A	313	LYS	1	0.887	0.950	10.292	19.891	19.891	0.000	0.000	0.000	0.000
305	A	314	SER	0	-0.010	0.011	11.279	-0.272	-0.272	0.000	0.000	0.000	0.000
307	A	316	LEU	0	-0.019	-0.016	9.663	2.117	2.117	0.000	0.000	0.000	0.000
308	A	317	GLY	0	0.025	-0.006	11.672	1.730	1.730	0.000	0.000	0.000	0.000
309	A	318	ASP	-1	-0.849	-0.902	12.332	-20.422	-20.422	0.000	0.000	0.000	0.000
310	A	319	ASN	0	-0.009	-0.010	14.647	0.543	0.543	0.000	0.000	0.000	0.000
311	A	320	ARG	1	0.816	0.903	14.097	18.405	18.405	0.000	0.000	0.000	0.000
312	A	321	LEU	0	0.043	0.037	18.504	0.380	0.380	0.000	0.000	0.000	0.000
313	A	322	ALA	0	0.044	0.023	21.144	0.451	0.451	0.000	0.000	0.000	0.000
314	A	323	GLN	0	-0.075	-0.036	18.476	0.034	0.034	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.039	-0.033	20.300	0.362	0.362	0.000	0.000	0.000	0.000
316	A	325	GLU	-1	-0.878	-0.929	24.917	-10.941	-10.941	0.000	0.000	0.000	0.000
317	A	326	LYS	1	0.809	0.896	27.312	8.698	8.698	0.000	0.000	0.000	0.000
318	A	327	LYS	0	-0.011	0.012	25.443	1.643	1.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:VAL)