FMO DATABASE

FMODB ID: 7K3QK

Calculation Name: 1I6P-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1I6P

Chain ID: A

ChEMBL ID:

UniProt ID: P61517

Base Structure: X-ray

Registration Date: 2025-10-05

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2488687.534927
FMO2-HF: Nuclear repulsion	2402780.840988
FMO2-HF: Total energy	-85906.693939
FMO2-MP2: Total energy	-86155.79004

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-106.846	-101.736	0.891	-2.034	-3.967	-0.014

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.802 / q_NPA : 1.889

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	4	ILE	0	0.078	0.028	3.751	-4.522	-2.629	-0.015	-0.925	-0.952	-0.003
5	A	6	THR	0	-0.103	-0.077	2.433	-1.865	-0.079	0.800	-0.761	-1.825	-0.008
6	A	7	LEU	0	-0.046	-0.023	3.064	-1.578	-0.618	0.106	-0.203	-0.863	-0.002
7	A	8	ILE	0	0.022	0.015	5.375	5.282	5.317	-0.001	-0.001	-0.033	0.000
9	A	10	ASN	0	-0.052	-0.043	3.849	-13.711	-13.275	0.001	-0.144	-0.294	-0.001
4	A	5	ASP	-1	-0.841	-0.906	6.474	-51.655	-51.655	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.002	0.007	8.161	4.999	4.999	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.038	0.021	7.172	4.499	4.499	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.026	-0.010	9.391	4.249	4.249	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.012	-0.007	9.912	3.639	3.639	0.000	0.000	0.000	0.000
13	A	14	TRP	0	0.023	0.017	9.153	1.675	1.675	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.023	-0.009	11.179	3.102	3.102	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.871	0.935	14.314	37.535	37.535	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.006	0.005	10.127	1.114	1.114	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.068	0.036	14.083	1.571	1.571	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.046	-0.020	16.504	1.585	1.585	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.995	-1.000	19.048	-25.277	-25.277	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-1.029	-1.000	14.367	-37.521	-37.521	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.876	-0.965	17.644	-27.726	-27.726	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.026	-0.006	19.234	-0.511	-0.511	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.000	0.003	21.589	0.661	0.661	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.003	0.011	14.643	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.022	-0.025	15.896	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.894	-0.934	21.086	-21.309	-21.309	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.889	0.939	22.633	22.565	22.565	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.026	-0.005	18.559	0.286	0.286	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.015	-0.002	23.234	0.454	0.454	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.073	-0.033	25.883	1.524	1.524	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.018	0.013	27.389	-0.518	-0.518	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.020	-0.023	27.017	0.735	0.735	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.865	0.937	27.338	17.159	17.159	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.001	0.008	24.918	0.196	0.196	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.856	0.903	26.894	19.735	19.735	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.033	-0.015	24.935	0.715	0.715	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.007	0.005	24.687	-0.495	-0.495	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.034	0.007	20.143	0.519	0.519	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.009	-0.002	22.744	-0.616	-0.616	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.039	0.025	20.150	0.411	0.411	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.076	-0.004	19.202	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.024	-0.005	17.354	-0.961	-0.961	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.792	-0.908	15.545	-34.723	-34.723	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.087	-0.057	12.816	-1.606	-1.606	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.931	0.982	12.480	40.484	40.484	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.029	0.022	12.288	-2.556	-2.556	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.029	-0.008	10.628	1.761	1.761	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.040	0.029	13.593	1.116	1.116	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.797	-0.902	14.720	-34.157	-34.157	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.905	0.952	9.914	43.423	43.423	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.028	-0.015	15.130	0.671	0.671	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.064	-0.058	18.067	1.453	1.453	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.014	0.003	18.786	1.095	1.095	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.071	-0.020	19.810	0.746	0.746	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.861	-0.932	18.668	-30.350	-30.350	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.059	-0.033	16.693	0.267	0.267	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.030	0.008	18.709	0.934	0.934	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.881	-0.935	21.869	-22.773	-22.773	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.058	-0.034	18.872	1.237	1.237	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.040	0.019	21.935	-0.761	-0.761	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.005	-0.008	18.301	0.067	0.067	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.029	0.020	21.584	0.179	0.179	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.909	0.945	15.931	34.020	34.020	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.009	0.001	20.640	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.060	0.022	20.705	-0.640	-0.640	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.038	-0.011	22.250	1.069	1.069	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.041	-0.021	22.845	0.211	0.211	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.015	0.008	24.528	0.880	0.880	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.030	0.001	27.878	-0.442	-0.442	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.005	0.010	30.174	0.700	0.700	0.000	0.000	0.000	0.000
71	A	72	HIS	0	-0.003	-0.013	32.932	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.015	-0.010	35.434	0.202	0.202	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.796	-0.890	28.803	-21.547	-21.547	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.038	0.013	31.955	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.027	0.008	24.702	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.005	0.003	27.404	0.110	0.110	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.002	-0.010	28.645	0.193	0.193	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.003	-0.015	30.057	0.558	0.558	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.038	-0.010	25.179	0.107	0.107	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.019	-0.001	28.434	0.138	0.138	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.064	-0.047	30.805	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.044	0.022	28.654	0.194	0.194	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.011	0.000	28.598	0.139	0.139	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.009	-0.007	30.440	0.289	0.289	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.820	-0.891	33.944	-15.911	-15.911	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.032	-0.001	32.961	0.365	0.365	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.053	-0.033	27.605	0.044	0.044	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.956	-0.960	31.774	-16.410	-16.410	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.029	-0.007	28.364	0.096	0.096	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.803	-0.882	31.484	-17.242	-17.242	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.013	0.009	29.434	0.235	0.235	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.018	0.008	28.221	-0.564	-0.564	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.020	-0.009	24.816	0.626	0.626	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.011	0.007	25.414	-0.797	-0.797	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.046	-0.017	22.028	0.457	0.457	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.028	0.022	22.346	-0.945	-0.945	0.000	0.000	0.000	0.000
97	A	98	HIS	0	-0.073	-0.060	18.388	-0.776	-0.776	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.015	-0.040	21.647	0.521	0.521	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.047	0.033	21.288	-1.160	-1.160	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.091	-0.017	20.915	-1.250	-1.250	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.084	0.044	20.536	1.040	1.040	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.001	-0.009	21.661	0.890	0.890	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.016	-0.017	23.964	1.038	1.038	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.045	-0.021	24.304	0.304	0.304	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.010	0.003	24.465	0.835	0.835	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.011	0.010	26.517	0.737	0.737	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.031	-0.006	29.524	0.913	0.913	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.897	-0.956	27.013	-22.334	-22.334	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.088	-0.035	30.015	0.308	0.308	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.037	0.031	26.084	0.445	0.445	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.931	-0.966	28.408	-19.339	-19.339	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.031	-0.024	22.924	-0.828	-0.828	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.022	0.022	25.050	-0.684	-0.684	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.005	-0.012	26.233	0.333	0.333	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.039	0.019	23.362	0.533	0.533	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.052	0.014	26.221	-0.142	-0.142	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.027	-0.027	29.188	0.945	0.945	0.000	0.000	0.000	0.000
118	A	119	TRP	0	-0.045	-0.024	26.013	0.616	0.616	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.013	-0.017	25.399	0.151	0.151	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.016	0.016	29.468	0.336	0.336	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.070	0.038	31.691	0.501	0.501	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.027	-0.009	27.500	0.199	0.199	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.864	0.937	31.944	18.731	18.731	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.860	-0.926	34.608	-16.482	-16.482	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.062	-0.030	32.404	0.491	0.491	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.007	-0.017	34.171	0.306	0.306	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.006	-0.002	36.011	0.351	0.351	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.840	0.919	38.779	16.246	16.246	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.814	0.889	36.500	16.708	16.708	0.000	0.000	0.000	0.000
130	A	131	SER	0	0.039	0.018	39.582	-0.098	-0.098	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.009	-0.019	40.835	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.018	0.008	38.071	0.112	0.112	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.022	0.005	34.951	-0.158	-0.158	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.037	-0.023	38.620	-0.140	-0.140	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.874	-0.926	41.596	-13.921	-13.921	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.002	0.032	37.265	-0.187	-0.187	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.020	0.003	36.914	0.019	0.019	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.021	-0.018	33.621	-0.412	-0.412	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.908	-0.949	31.406	-19.727	-19.727	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.964	0.989	31.446	17.120	17.120	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.861	0.955	32.586	16.148	16.148	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.034	0.022	26.686	0.124	0.124	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.817	-0.923	26.464	-23.396	-23.396	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.021	-0.031	28.720	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.013	0.010	30.826	0.360	0.360	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.076	-0.036	24.627	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.750	-0.844	28.177	-19.819	-19.819	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.002	-0.010	30.121	0.291	0.291	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.015	-0.002	27.053	0.895	0.895	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.006	0.019	26.744	0.255	0.255	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.041	-0.005	29.603	0.499	0.499	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.726	-0.811	33.324	-15.940	-15.940	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.019	0.016	28.958	0.585	0.585	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.020	0.014	31.029	0.122	0.122	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.052	-0.050	33.149	0.434	0.434	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.007	-0.022	33.404	0.941	0.941	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.027	0.022	30.639	0.312	0.312	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.029	0.016	34.309	0.297	0.297	0.000	0.000	0.000	0.000
159	A	160	HIS	1	0.792	0.894	37.350	15.543	15.543	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.019	0.015	35.990	0.311	0.311	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.020	-0.014	38.124	0.098	0.098	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.039	0.040	34.360	0.385	0.385	0.000	0.000	0.000	0.000
163	A	164	MET	0	0.049	0.039	35.268	0.144	0.144	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.040	-0.029	38.135	0.750	0.750	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.044	-0.023	40.524	0.452	0.452	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.050	0.023	38.626	0.326	0.326	0.000	0.000	0.000	0.000
167	A	168	TRP	0	-0.005	-0.022	37.364	0.402	0.402	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.888	0.954	42.287	13.025	13.025	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.802	0.885	38.790	15.725	15.725	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.011	0.012	44.564	0.040	0.040	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.011	0.014	36.563	0.330	0.330	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.915	0.949	38.447	14.277	14.277	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.058	0.040	33.660	-0.329	-0.329	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.059	-0.029	33.638	0.585	0.585	0.000	0.000	0.000	0.000
175	A	176	ILE	0	-0.003	0.011	31.541	-0.611	-0.611	0.000	0.000	0.000	0.000
176	A	177	HIS	1	0.851	0.902	29.125	19.541	19.541	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.064	0.020	29.088	-0.429	-0.429	0.000	0.000	0.000	0.000
178	A	179	TRP	0	-0.059	-0.038	24.274	0.043	0.043	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.036	0.009	24.261	-0.289	-0.289	0.000	0.000	0.000	0.000
180	A	181	TYR	0	0.053	0.026	16.784	-0.406	-0.406	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.027	0.020	21.365	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.013	-0.020	15.188	-1.007	-1.007	0.000	0.000	0.000	0.000
183	A	184	HIS	0	-0.030	-0.011	17.886	-1.785	-1.785	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.829	-0.927	20.654	-25.351	-25.351	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.029	0.004	18.222	-0.523	-0.523	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.048	-0.017	18.874	0.076	0.076	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.019	-0.015	21.529	0.109	0.109	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.918	0.959	23.793	21.130	21.130	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.800	-0.910	27.255	-19.404	-19.404	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.019	-0.015	29.007	0.295	0.295	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.826	-0.899	32.063	-15.716	-15.716	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.029	-0.018	32.910	0.521	0.521	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.013	0.003	33.500	-0.239	-0.239	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.012	-0.001	35.104	0.550	0.550	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.025	0.002	36.499	-0.280	-0.280	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.032	0.033	38.876	0.093	0.093	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.903	0.938	41.234	13.739	13.739	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.943	-0.954	43.277	-12.971	-12.971	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.027	-0.012	40.506	-0.191	-0.191	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.008	0.020	37.524	-0.210	-0.210	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.763	-0.844	40.300	-14.539	-14.539	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.010	0.002	43.178	-0.171	-0.171	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.853	0.915	38.385	15.422	15.422	0.000	0.000	0.000	0.000
204	A	205	TYR	0	-0.022	-0.027	37.302	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.834	0.886	39.161	13.726	13.726	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.051	-0.012	38.885	0.365	0.365	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.058	0.028	37.117	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.014	-0.029	37.617	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.045	-0.017	39.620	0.138	0.138	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.017	-0.011	37.687	0.356	0.356	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.036	-0.022	34.187	-0.100	-0.100	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.812	0.891	38.249	14.156	14.156	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.048	-0.008	41.044	0.333	0.333	0.000	0.000	0.000	0.000
214	A	215	LYS	0	-0.093	-0.046	31.721	2.465	2.465	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)