FMO DATABASE

FMODB ID: Y9JV2

Calculation Name: 1K8D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1K8D

Chain ID: A

ChEMBL ID:

UniProt ID: P01887

Base Structure: X-ray

Registration Date: 2025-10-03

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3597490.425334
FMO2-HF: Nuclear repulsion	3485806.170678
FMO2-HF: Total energy	-111684.254656
FMO2-MP2: Total energy	-112008.1478

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.
-224.217	-219.909	15.547	-11.289	-8.566	-0.138

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 : 0.839 / q_NPA : 0.909

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	0.839	0.894	3.704	45.343	46.368	0.001	-0.412	-0.614	0.000
105	A	105	SER	0	-0.028	-0.043	2.921	-3.997	-2.555	0.059	-0.828	-0.673	-0.006
106	A	106	ASP	-1	-0.881	-0.941	4.938	-28.566	-28.433	-0.001	-0.010	-0.123	0.000
262	A	264	GLU	-1	-0.792	-0.884	1.767	-131.005	-129.297	15.488	-10.039	-7.156	-0.132
4	A	4	SER	0	0.050	0.031	6.264	3.038	3.038	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.017	-0.001	9.895	0.361	0.361	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.014	0.008	12.896	1.397	1.397	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.009	-0.002	15.891	0.111	0.111	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.040	0.020	16.450	0.691	0.691	0.000	0.000	0.000	0.000
9	A	9	HIS	1	0.883	0.951	21.570	13.196	13.196	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.025	-0.018	25.398	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.002	0.018	28.268	0.132	0.132	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.020	0.003	32.032	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.037	-0.013	34.686	0.095	0.095	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.811	0.852	37.086	8.283	8.283	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.005	0.013	40.857	0.132	0.132	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.021	-0.013	44.255	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.032	-0.013	42.468	0.125	0.125	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.036	0.018	42.473	-0.158	-0.158	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.921	-0.963	39.624	-7.615	-7.615	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.046	-0.034	36.805	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.015	0.024	30.109	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.012	-0.010	28.798	-0.193	-0.193	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	0.006	26.706	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.085	-0.067	23.910	-0.164	-0.164	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.007	-0.007	19.668	0.281	0.281	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.028	0.033	18.847	-0.222	-0.222	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.011	-0.032	14.127	0.530	0.530	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.030	0.007	10.278	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.746	-0.854	7.472	-37.236	-37.236	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.810	-0.887	9.312	-26.195	-26.195	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.060	-0.054	11.404	1.153	1.153	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.013	0.012	13.743	0.596	0.596	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.022	0.002	16.002	0.193	0.193	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.006	0.008	18.026	0.801	0.801	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.880	0.921	21.387	11.136	11.136	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.008	-0.001	24.345	0.271	0.271	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.791	-0.907	27.656	-10.218	-10.218	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.001	-0.009	30.566	0.092	0.092	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.767	-0.832	33.855	-8.450	-8.450	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.022	0.007	33.023	0.161	0.161	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.923	-0.976	35.114	-7.807	-7.807	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.056	-0.026	36.254	0.235	0.235	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.040	0.003	33.427	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.854	0.892	29.885	10.350	10.350	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.031	-0.008	24.010	-0.245	-0.245	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.869	-0.916	26.137	-10.535	-10.535	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.039	0.021	22.816	-0.532	-0.532	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.850	0.915	20.760	13.304	13.304	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.049	0.036	17.252	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	50	ARG	1	1.004	0.989	19.301	13.434	13.434	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.023	0.029	14.193	0.761	0.761	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.021	0.009	18.806	-0.244	-0.244	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.935	-0.981	21.115	-12.094	-12.094	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.056	-0.040	23.138	0.680	0.680	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.793	-0.861	21.856	-13.983	-13.983	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.011	0.017	24.909	0.248	0.248	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	-0.030	28.565	-0.170	-0.170	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.899	-0.940	29.758	-10.326	-10.326	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.058	0.046	21.513	-0.276	-0.276	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.038	0.008	22.683	-0.176	-0.176	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.942	-0.941	28.550	-8.933	-8.933	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.918	0.948	27.282	10.494	10.494	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.857	-0.948	23.237	-12.925	-12.925	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.034	-0.032	27.379	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.004	0.015	30.391	0.018	0.018	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.014	-0.006	27.031	0.238	0.238	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.003	0.005	27.731	0.063	0.063	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.933	0.971	29.275	9.030	9.030	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.004	0.009	32.636	0.269	0.269	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.010	0.000	27.188	0.362	0.362	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.787	-0.874	31.228	-8.746	-8.746	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.020	-0.009	33.207	0.392	0.392	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.040	-0.018	32.746	0.121	0.121	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.039	0.008	28.441	0.121	0.121	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.838	0.913	34.137	8.550	8.550	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	-0.004	37.750	0.190	0.190	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.016	-0.011	34.621	0.169	0.169	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.011	0.010	34.918	0.090	0.090	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.938	0.978	37.479	7.678	7.678	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.069	-0.050	38.843	0.251	0.251	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.044	0.042	36.568	0.139	0.139	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.036	-0.011	38.691	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.090	-0.055	41.477	0.188	0.188	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.012	-0.007	38.527	0.091	0.091	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.068	-0.076	36.385	0.058	0.058	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.076	-0.028	42.232	0.222	0.222	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.007	-0.002	39.648	0.039	0.039	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.024	0.008	44.746	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.969	0.966	45.678	6.098	6.098	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.026	0.010	46.582	0.058	0.058	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.011	0.005	43.265	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.011	0.002	38.856	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	HIS	1	0.819	0.896	37.244	8.045	8.045	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.038	0.020	31.524	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.009	0.002	31.128	0.088	0.088	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.016	-0.011	26.308	0.114	0.114	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.013	-0.012	25.276	0.193	0.193	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.015	0.011	16.905	0.092	0.092	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.047	0.015	19.833	0.578	0.578	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.043	0.013	15.951	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.058	0.032	14.220	0.078	0.078	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.755	-0.851	10.120	-26.904	-26.904	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.051	-0.021	7.493	1.279	1.279	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.049	0.019	6.765	-5.907	-5.907	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.013	0.010	7.787	3.595	3.595	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.880	0.944	9.214	25.458	25.458	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.028	0.008	10.812	-2.420	-2.420	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.059	-0.022	8.708	0.317	0.317	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.867	0.912	12.227	22.130	22.130	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.015	0.008	14.550	-1.025	-1.025	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.028	-0.034	12.829	1.423	1.423	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.023	0.000	19.319	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.035	0.002	21.576	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.007	-0.011	24.437	-0.104	-0.104	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.036	0.019	27.197	0.068	0.068	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.034	-0.048	28.848	0.142	0.142	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.795	-0.875	32.484	-8.473	-8.473	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.000	0.008	29.611	0.068	0.068	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.930	0.973	29.538	8.729	8.729	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.845	-0.916	26.082	-12.220	-12.220	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.083	-0.053	28.940	0.483	0.483	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.048	-0.039	29.454	0.272	0.272	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.030	0.016	24.687	-0.277	-0.277	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.041	-0.007	23.084	0.464	0.464	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.002	0.011	23.608	-0.626	-0.626	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.774	-0.891	18.426	-17.806	-17.806	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.828	-0.879	21.203	-12.513	-12.513	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.045	-0.020	19.577	0.173	0.173	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.940	0.972	23.788	11.637	11.637	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.079	-0.059	27.444	0.545	0.545	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.007	-0.007	27.376	-0.373	-0.373	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.009	-0.012	27.718	0.510	0.510	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.053	-0.042	29.865	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.017	0.015	30.576	0.143	0.143	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.763	-0.849	33.315	-8.542	-8.542	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.042	-0.003	37.059	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.027	0.002	38.123	0.110	0.110	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.023	0.018	33.551	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.016	-0.024	35.343	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.024	0.001	37.443	0.043	0.043	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.033	-0.007	33.476	0.158	0.158	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.940	0.979	33.033	9.317	9.317	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.952	0.988	35.013	8.042	8.042	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.916	0.959	37.489	8.294	8.294	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.038	0.004	29.584	0.029	0.029	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.891	-0.938	33.650	-9.289	-9.289	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.053	-0.039	35.246	0.028	0.028	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.034	-0.008	35.469	0.117	0.117	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.062	0.036	33.485	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.083	-0.046	29.499	-0.215	-0.215	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.052	0.036	27.734	-0.314	-0.314	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.893	-0.944	26.835	-10.386	-10.386	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.869	0.941	27.313	9.593	9.593	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.857	-0.939	24.476	-12.357	-12.357	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.034	-0.021	22.845	-0.353	-0.353	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.002	-0.001	22.304	-0.619	-0.619	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.024	-0.016	19.962	-0.577	-0.577	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.034	-0.026	18.300	-0.765	-0.765	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.881	-0.946	17.606	-15.944	-15.944	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.002	0.013	18.337	-0.572	-0.572	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.005	-0.013	18.549	-0.805	-0.805	0.000	0.000	0.000	0.000
164	A	165	MET	0	0.064	0.035	11.394	-1.424	-1.424	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.080	-0.046	14.255	-0.697	-0.697	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.032	-0.034	16.161	-0.478	-0.478	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.038	0.018	9.924	-0.177	-0.177	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.858	0.929	11.506	21.162	21.162	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.914	0.932	12.595	14.524	14.524	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.003	-0.028	13.692	0.464	0.464	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.008	0.000	7.563	-0.335	-0.335	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-1.032	-1.025	11.057	-19.320	-19.320	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.003	-0.002	13.737	0.476	0.476	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.040	0.009	13.601	0.710	0.710	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.926	0.984	11.138	20.442	20.442	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.932	-0.969	11.004	-19.193	-19.193	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.103	-0.060	12.588	0.718	0.718	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.037	0.018	9.128	-0.796	-0.796	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.056	-0.034	6.049	-4.579	-4.579	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.741	0.885	7.482	21.781	21.781	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.022	-0.021	6.081	-3.271	-3.271	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.795	-0.873	8.458	-21.519	-21.519	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.026	0.014	11.555	-0.734	-0.734	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.021	-0.012	12.228	1.952	1.952	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.930	0.969	15.381	15.969	15.969	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.011	-0.005	17.974	0.504	0.504	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.036	-0.014	19.894	0.738	0.738	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.020	0.012	23.562	-0.269	-0.269	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.034	-0.002	26.171	0.430	0.430	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.009	-0.015	29.264	-0.158	-0.158	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.001	-0.004	29.826	0.374	0.374	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.017	0.013	34.782	0.008	0.008	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.934	0.969	34.556	8.901	8.901	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.055	-0.027	38.439	0.184	0.184	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.018	0.005	41.762	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.048	0.025	42.647	0.018	0.018	0.000	0.000	0.000	0.000
197	A	198	ALA	0	-0.035	-0.004	37.512	-0.114	-0.114	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.016	0.011	34.584	0.158	0.158	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.033	-0.023	30.318	-0.111	-0.111	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.020	0.029	28.721	0.085	0.085	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.900	0.941	25.965	11.042	11.042	0.000	0.000	0.000	0.000
202	A	203	CYS	0	-0.022	0.017	21.596	-0.166	-0.166	0.000	0.000	0.000	0.000
203	A	204	TRP	0	-0.015	-0.028	21.761	-0.385	-0.385	0.000	0.000	0.000	0.000
204	A	205	ALA	0	0.034	0.020	16.296	-0.281	-0.281	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.000	-0.017	18.441	0.324	0.324	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.038	0.020	17.176	-0.345	-0.345	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.044	0.000	11.670	0.100	0.100	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.026	-0.014	8.403	0.586	0.586	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.014	0.004	4.983	-0.780	-0.780	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.005	-0.009	8.311	1.348	1.348	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.925	-0.960	7.680	-31.506	-31.506	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.036	-0.028	9.556	-0.790	-0.790	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.032	0.002	11.811	1.797	1.797	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.048	-0.021	13.813	0.119	0.119	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.017	-0.014	17.311	0.321	0.321	0.000	0.000	0.000	0.000
216	A	217	TRP	0	-0.001	-0.029	19.881	0.134	0.134	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.060	0.041	22.317	0.129	0.129	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.007	-0.002	25.316	0.206	0.206	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.050	-0.028	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.000	0.009	24.928	0.142	0.142	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.897	-0.936	24.615	-12.090	-12.090	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.884	-0.955	20.117	-15.611	-15.611	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.033	-0.004	24.696	0.294	0.294	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.031	-0.043	22.862	0.135	0.135	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.019	-0.008	25.029	0.159	0.159	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.928	-0.955	28.299	-10.229	-10.229	0.000	0.000	0.000	0.000
227	A	228	MET	0	-0.068	-0.021	22.231	-0.239	-0.239	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.905	-0.946	25.697	-11.130	-11.130	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.005	-0.012	18.776	-0.331	-0.331	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.019	0.014	21.631	0.203	0.203	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.894	-0.952	20.053	-14.738	-14.738	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.042	-0.017	14.098	0.611	0.611	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.941	0.975	17.427	13.587	13.587	0.000	0.000	0.000	0.000
234	A	235	PRO	0	0.025	0.009	17.526	-0.538	-0.538	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.042	-0.035	18.354	0.852	0.852	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.036	-0.014	19.769	0.731	0.731	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.857	-0.910	18.669	-15.779	-15.779	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.005	0.002	16.332	-0.166	-0.166	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.092	-0.046	14.269	-1.576	-1.576	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.018	0.002	12.699	1.026	1.026	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.003	0.004	15.844	0.666	0.666	0.000	0.000	0.000	0.000
242	A	243	LYS	1	0.866	0.921	16.242	17.601	17.601	0.000	0.000	0.000	0.000
243	A	244	TRP	0	-0.001	-0.004	19.052	0.200	0.200	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.063	0.035	21.007	-0.121	-0.121	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.022	-0.014	22.852	0.156	0.156	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.034	0.034	26.540	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.023	-0.015	28.999	0.223	0.223	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.021	0.016	31.256	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.025	-0.014	34.264	0.207	0.207	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.006	-0.010	37.223	-0.142	-0.142	0.000	0.000	0.000	0.000
251	A	252	GLY	0	-0.027	-0.010	38.650	0.200	0.200	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.884	0.941	36.354	8.085	8.085	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.717	-0.864	32.852	-9.048	-9.048	0.000	0.000	0.000	0.000
254	A	255	GLN	0	0.059	0.034	31.416	-0.240	-0.240	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.063	-0.032	30.824	-0.212	-0.212	0.000	0.000	0.000	0.000
256	A	257	TYR	0	-0.033	-0.014	28.452	-0.120	-0.120	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.064	-0.064	24.101	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	260	HIS	1	0.844	0.905	17.589	15.611	15.611	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.027	0.013	14.196	-0.063	-0.063	0.000	0.000	0.000	0.000
260	A	262	ASN	0	-0.003	-0.008	11.375	-0.167	-0.167	0.000	0.000	0.000	0.000
261	A	263	HIS	0	0.058	0.010	9.193	0.183	0.183	0.000	0.000	0.000	0.000
263	A	265	GLY	0	0.053	0.019	6.079	-0.524	-0.524	0.000	0.000	0.000	0.000
264	A	266	LEU	0	-0.119	-0.053	8.767	3.507	3.507	0.000	0.000	0.000	0.000
265	A	267	PRO	0	-0.026	-0.014	9.956	-1.589	-1.589	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.941	-0.964	11.932	-18.225	-18.225	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.012	-0.006	13.291	0.125	0.125	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.009	0.016	14.777	1.472	1.472	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.016	-0.020	17.506	0.067	0.067	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.026	0.001	20.948	0.550	0.550	0.000	0.000	0.000	0.000
271	A	273	ARG	1	0.896	0.964	23.625	11.449	11.449	0.000	0.000	0.000	0.000
272	A	274	TRP	-1	-0.835	-0.922	27.294	-10.114	-10.114	0.000	0.000	0.000	0.000

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