FMO DATABASE

FMODB ID: GRNK1

Calculation Name: 3BZF-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3BZF

Chain ID: A

ChEMBL ID:

UniProt ID: P61769

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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3626712.101895
FMO2-HF: Nuclear repulsion	3514877.575877
FMO2-HF: Total energy	-111834.526018
FMO2-MP2: Total energy	-112162.593039

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:GLY)

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

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.
-171.552	-169.313	5.315	-3.985	-3.57	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.836 / q_NPA : 0.904

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	HIS	1	0.827	0.899	3.409	46.627	48.095	0.015	-0.833	-0.651	-0.004
105	A	105	PRO	0	-0.046	-0.043	2.106	-10.698	-11.937	3.639	-1.810	-0.590	-0.004
106	A	106	ASP	-1	-0.829	-0.911	2.559	-44.769	-43.601	1.400	-0.924	-1.645	-0.021
107	A	107	ARG	1	0.896	0.960	2.520	64.558	65.326	0.262	-0.393	-0.636	-0.001
262	A	264	GLU	-1	-0.909	-0.952	4.332	-57.865	-57.791	-0.001	-0.025	-0.048	0.000
4	A	4	SER	0	-0.027	-0.015	6.057	4.333	4.333	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.014	9.874	0.443	0.443	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.891	0.949	12.237	25.035	25.035	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.021	0.006	16.061	0.153	0.153	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.011	0.011	17.694	0.375	0.375	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.792	0.874	22.485	13.621	13.621	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.020	0.008	26.145	0.075	0.075	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.017	0.001	29.358	0.168	0.168	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.020	0.010	32.991	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.012	0.006	35.930	0.108	0.108	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.842	0.869	38.149	8.363	8.363	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.008	0.009	42.235	0.068	0.068	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.024	0.010	45.473	0.090	0.090	0.000	0.000	0.000	0.000
17	A	17	ARG	0	-0.032	-0.015	43.885	0.131	0.131	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.006	0.017	44.053	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.911	-0.960	39.765	-8.117	-8.117	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.002	-0.001	36.761	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.790	0.883	32.433	9.574	9.574	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.002	-0.019	28.404	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	-0.003	27.103	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.012	0.001	24.703	-0.145	-0.145	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.009	-0.001	21.578	0.201	0.201	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.054	0.028	18.995	-0.149	-0.149	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.007	-0.022	14.925	0.765	0.765	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.026	0.007	9.884	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.731	-0.836	7.595	-41.493	-41.493	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.828	-0.903	10.660	-24.039	-24.039	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.016	-0.007	12.984	1.947	1.947	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.030	-0.009	14.614	0.503	0.503	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.006	-0.001	15.960	0.129	0.129	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.007	0.011	18.147	0.872	0.872	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.945	0.978	21.297	11.244	11.244	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.009	-0.003	24.310	0.380	0.380	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.805	-0.895	27.684	-10.387	-10.387	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.026	-0.010	30.722	0.048	0.048	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.754	-0.834	34.225	-8.499	-8.499	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.063	-0.020	32.290	0.108	0.108	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.018	-0.006	34.405	0.114	0.114	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.000	0.006	32.847	0.209	0.209	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.004	0.028	32.620	-0.359	-0.359	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.834	0.889	30.545	10.148	10.148	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.004	0.008	24.102	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.061	-0.029	26.116	0.321	0.321	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.063	0.032	22.662	-0.516	-0.516	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.819	0.898	21.105	13.734	13.734	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.054	0.037	17.582	-0.241	-0.241	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.078	0.035	18.789	0.086	0.086	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.034	0.044	14.215	0.565	0.565	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.049	-0.010	17.509	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.905	-0.965	20.622	-12.698	-12.698	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.078	-0.058	19.801	0.744	0.744	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.858	-0.881	21.059	-14.916	-14.916	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.049	0.020	24.177	0.481	0.481	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.017	-0.026	27.167	-0.295	-0.295	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.918	-0.946	27.741	-11.445	-11.445	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.008	-0.004	19.884	0.102	0.102	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.049	0.016	22.412	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.852	-0.904	27.510	-9.837	-9.837	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.951	0.983	23.820	13.317	13.317	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.861	-0.942	23.270	-13.385	-13.385	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.051	-0.046	26.736	0.161	0.161	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.749	0.846	29.989	9.566	9.566	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.062	0.039	25.970	0.292	0.292	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.020	0.023	27.636	0.126	0.126	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.856	0.915	29.320	9.580	9.580	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.785	-0.856	32.367	-9.133	-9.133	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.004	-0.008	28.557	0.107	0.107	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.007	0.003	31.522	0.161	0.161	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.023	0.015	33.841	0.328	0.328	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.021	0.016	33.272	0.250	0.250	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.040	-0.002	29.084	0.193	0.193	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.877	0.947	34.742	8.067	8.067	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.050	-0.022	38.306	0.271	0.271	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.029	0.016	33.882	0.390	0.390	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.000	-0.002	36.117	0.153	0.153	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.887	0.953	38.553	7.612	7.612	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.061	-0.037	39.847	0.238	0.238	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.024	0.014	35.266	0.117	0.117	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.809	0.899	39.717	7.416	7.416	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.005	0.012	42.657	0.200	0.200	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.020	-0.008	39.000	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.016	0.001	37.731	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.020	-0.012	43.452	0.072	0.072	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.002	0.017	40.842	0.036	0.036	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.039	0.017	46.250	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.950	46.271	-7.159	-7.159	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.010	-0.002	47.354	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.003	0.009	44.613	0.025	0.025	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.038	-0.019	39.772	0.023	0.023	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.809	0.889	38.674	8.022	8.022	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.006	0.003	32.269	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	-0.003	31.776	0.093	0.093	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.015	-0.013	27.342	0.189	0.189	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.035	-0.027	25.600	0.184	0.184	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.037	-0.012	21.089	-0.361	-0.361	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.110	0.074	19.494	0.980	0.980	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.010	-0.006	16.238	-0.276	-0.276	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.017	0.011	13.357	-0.457	-0.457	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.825	-0.926	9.929	-27.022	-27.022	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	-0.001	6.150	1.142	1.142	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.072	0.038	6.158	-2.962	-2.962	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.912	0.941	5.707	31.537	31.537	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.057	0.026	8.599	-3.412	-3.412	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.073	-0.025	8.373	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.917	0.952	11.153	22.350	22.350	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.024	0.017	13.517	-1.242	-1.242	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.004	0.003	15.397	0.304	0.304	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.739	-0.874	19.083	-13.553	-13.553	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.017	0.006	22.393	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.022	-0.016	25.419	-0.113	-0.113	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.038	0.020	28.528	0.131	0.131	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.029	-0.048	30.278	0.077	0.077	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.812	-0.899	33.881	-8.491	-8.491	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.004	0.008	31.271	0.132	0.132	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.867	0.940	31.243	8.702	8.702	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.852	-0.930	27.687	-11.795	-11.795	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.065	-0.055	30.513	0.484	0.484	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.021	-0.012	30.426	0.274	0.274	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.020	0.007	24.823	-0.455	-0.455	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.018	0.007	22.547	0.420	0.420	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.001	0.014	24.078	-0.528	-0.528	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.861	-0.946	17.796	-17.483	-17.483	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.891	-0.946	20.406	-12.977	-12.977	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.056	-0.032	18.697	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.885	0.943	22.842	13.222	13.222	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.002	0.006	26.965	0.464	0.464	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.011	-0.023	26.793	-0.557	-0.557	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.000	-0.020	29.123	0.464	0.464	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.040	-0.024	30.887	-0.237	-0.237	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.040	-0.020	29.231	0.035	0.035	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.814	-0.900	32.596	-8.461	-8.461	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.049	-0.031	36.321	0.035	0.035	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.012	-0.008	39.506	0.083	0.083	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.010	0.006	35.081	0.062	0.062	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.052	0.027	36.738	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.014	0.001	38.594	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.003	0.003	34.864	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.839	-0.886	33.748	-9.411	-9.411	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.022	-0.024	35.158	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.946	0.988	37.533	8.376	8.376	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.015	-0.031	32.159	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.008	-0.003	32.175	-0.532	-0.532	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.888	-0.936	34.213	-8.324	-8.324	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.071	-0.032	35.584	0.124	0.124	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.022	-0.012	31.533	-0.116	-0.116	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.873	-0.932	30.561	-10.362	-10.362	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.035	-0.009	27.138	-0.393	-0.393	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.840	-0.891	25.918	-12.355	-12.355	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.063	-0.040	25.981	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.041	-0.043	23.940	-0.147	-0.147	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.765	0.870	21.418	12.435	12.435	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.019	0.018	20.895	-0.781	-0.781	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.008	-0.013	19.086	-0.930	-0.930	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.035	-0.031	17.783	-1.106	-1.106	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.885	-0.942	16.294	-16.992	-16.992	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.910	-0.934	15.832	-17.157	-17.157	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.028	-0.019	16.502	-0.929	-0.929	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.050	0.020	11.093	-1.752	-1.752	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.931	-0.978	12.844	-17.809	-17.809	0.000	0.000	0.000	0.000
166	A	167	TRP	0	-0.090	-0.051	15.327	0.128	0.128	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.008	0.020	8.942	-0.240	-0.240	0.000	0.000	0.000	0.000
168	A	169	HIS	0	0.001	-0.005	7.546	-2.067	-2.067	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.914	0.967	11.436	17.971	17.971	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.014	0.011	12.841	1.195	1.195	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.003	0.003	6.659	-0.734	-0.734	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.883	-0.923	10.140	-22.380	-22.380	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.790	0.862	12.407	17.353	17.353	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.061	0.015	13.273	1.141	1.141	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.806	0.904	10.091	20.248	20.248	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.868	-0.923	10.837	-21.501	-21.501	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.057	-0.052	12.735	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.002	-0.003	8.689	-1.332	-1.332	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.100	-0.055	4.923	-7.163	-7.163	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.043	-0.006	7.518	-2.175	-2.175	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.019	-0.001	6.087	-0.944	-0.944	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.833	-0.899	10.207	-16.770	-16.770	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.020	0.008	13.833	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.063	-0.014	15.289	1.104	1.104	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.865	0.922	18.174	16.452	16.452	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.006	-0.007	20.515	0.201	0.201	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.007	0.001	23.261	0.072	0.072	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.015	-0.001	26.974	-0.198	-0.198	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.072	-0.017	29.578	0.260	0.260	0.000	0.000	0.000	0.000
190	A	191	HIS	0	0.018	-0.004	32.657	-0.187	-0.187	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.019	-0.022	33.093	0.237	0.237	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.009	0.011	37.861	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.040	-0.016	38.690	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.025	-0.017	42.564	0.170	0.170	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.900	-0.951	45.175	-6.586	-6.586	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.036	-0.008	46.013	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.902	-0.935	41.156	-7.686	-7.686	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.031	0.016	38.819	0.084	0.084	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.018	0.000	33.530	-0.165	-0.165	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.005	0.008	32.173	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.909	0.956	29.006	9.716	9.716	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.051	-0.003	24.597	-0.319	-0.319	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.024	-0.034	24.894	-0.282	-0.282	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.042	0.022	19.290	-0.209	-0.209	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.012	-0.024	21.299	0.041	0.041	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.021	0.023	19.845	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.027	0.000	14.411	0.209	0.209	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.039	-0.002	9.532	0.067	0.067	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.045	0.028	7.574	-0.058	-0.058	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.001	-0.020	10.696	1.724	1.724	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.951	-0.970	10.345	-21.026	-21.026	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.030	-0.024	12.359	-0.428	-0.428	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.010	0.014	14.918	1.246	1.246	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.037	-0.024	17.352	0.083	0.083	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.010	-0.002	20.820	0.426	0.426	0.000	0.000	0.000	0.000
216	A	217	TRP	0	0.028	-0.006	23.548	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.017	-0.012	24.792	0.104	0.104	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.042	0.031	29.067	0.183	0.183	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.855	-0.915	32.811	-8.760	-8.760	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.031	-0.005	29.966	0.082	0.082	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.916	-0.947	29.408	-10.443	-10.443	0.000	0.000	0.000	0.000
222	A	223	GLY	0	-0.051	-0.030	27.857	-0.116	-0.116	0.000	0.000	0.000	0.000
223	A	224	HIS	0	-0.015	-0.010	28.540	0.279	0.279	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.003	-0.017	28.057	-0.348	-0.348	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.016	-0.001	30.428	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.858	-0.925	33.617	-8.741	-8.741	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.061	-0.032	28.489	-0.164	-0.164	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.920	-0.967	29.870	-9.837	-9.837	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.025	-0.021	22.076	-0.328	-0.328	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.030	0.010	24.354	0.093	0.093	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.885	-0.946	22.738	-13.468	-13.468	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.049	-0.017	17.037	0.555	0.555	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.927	0.969	20.372	12.339	12.339	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.023	0.010	19.950	-0.475	-0.475	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.047	-0.040	20.725	0.815	0.815	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.038	-0.016	22.046	0.654	0.654	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.866	-0.907	20.777	-15.067	-15.067	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.014	-0.001	18.291	-0.332	-0.332	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.065	-0.046	16.551	-1.192	-1.192	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.004	-0.001	14.839	0.993	0.993	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.001	-0.001	18.424	0.658	0.658	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.877	0.928	19.229	15.233	15.233	0.000	0.000	0.000	0.000
243	A	244	TRP	0	0.009	-0.001	22.012	0.100	0.100	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.052	0.028	24.245	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.077	-0.042	26.122	0.137	0.137	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.041	0.027	29.893	-0.145	-0.145	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.006	0.013	32.456	0.082	0.082	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.017	-0.005	35.005	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.044	0.018	37.907	0.112	0.112	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.025	-0.036	41.014	-0.195	-0.195	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.047	-0.019	41.962	0.184	0.184	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.849	-0.918	39.382	-7.824	-7.824	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.805	-0.904	36.308	-8.315	-8.315	0.000	0.000	0.000	0.000
254	A	255	GLN	0	-0.063	-0.038	35.042	-0.472	-0.472	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.796	0.870	34.932	8.086	8.086	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.013	0.000	32.161	-0.223	-0.223	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.042	-0.026	27.843	-0.203	-0.203	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.834	0.912	21.778	12.733	12.733	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.032	0.010	17.497	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.022	-0.014	14.827	0.474	0.474	0.000	0.000	0.000	0.000
261	A	263	HIS	0	0.024	-0.009	11.933	0.498	0.498	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.038	0.016	9.298	-1.412	-1.412	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.104	-0.047	11.466	2.132	2.132	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.035	-0.007	12.650	-1.050	-1.050	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.904	-0.964	13.685	-17.891	-17.891	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.052	-0.016	16.054	0.173	0.173	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.033	0.023	17.654	1.025	1.025	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.023	-0.016	20.480	0.136	0.136	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.039	-0.025	23.331	0.244	0.244	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.897	0.942	26.442	10.091	10.091	0.000	0.000	0.000	0.000
272	A	274	TRP	0	0.035	0.023	30.230	-0.241	-0.241	0.000	0.000	0.000	0.000
273	A	275	LYS	1	0.909	0.945	30.892	10.261	10.261	0.000	0.000	0.000	0.000
274	A	276	PRO	-1	-0.893	-0.925	34.971	-8.189	-8.189	0.000	0.000	0.000	0.000

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