FMO DATABASE

FMODB ID: 4G1QN

Calculation Name: 1NRI-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NRI

Chain ID: A

ChEMBL ID:

UniProt ID: P44862

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2843537.99961
FMO2-HF: Nuclear repulsion	2749157.839544
FMO2-HF: Total energy	-94380.160066
FMO2-MP2: Total energy	-94649.249533

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-87.404	-80.352	3.668	-4.397	-6.324	-0.026

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.877 / q_NPA : 0.925

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	11	THR	0	-0.003	0.018	3.030	1.671	4.990	-0.010	-1.543	-1.767	-0.005
4	A	12	LEU	0	-0.015	0.008	2.562	2.137	3.860	0.468	-0.695	-1.496	-0.005
5	A	13	ILE	0	0.073	0.036	5.053	-0.755	-0.719	-0.001	-0.003	-0.033	0.000
7	A	15	GLU	-1	-0.921	-0.962	2.169	-54.624	-52.716	3.212	-2.153	-2.967	-0.016
8	A	16	GLN	0	-0.040	-0.009	4.964	0.694	0.760	-0.001	-0.003	-0.061	0.000
6	A	14	THR	0	-0.024	-0.021	5.450	1.396	1.396	0.000	0.000	0.000	0.000
9	A	17	ARG	1	0.933	0.963	7.535	24.393	24.393	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.009	-0.010	10.025	0.906	0.906	0.000	0.000	0.000	0.000
11	A	19	PRO	0	-0.005	-0.014	13.399	0.340	0.340	0.000	0.000	0.000	0.000
12	A	20	ASN	0	0.003	0.004	16.049	0.312	0.312	0.000	0.000	0.000	0.000
13	A	21	SER	0	0.010	-0.006	15.082	0.661	0.661	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.051	-0.024	15.232	-0.370	-0.370	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.898	-0.946	17.053	-13.526	-13.526	0.000	0.000	0.000	0.000
16	A	24	ILE	0	0.037	0.023	16.986	0.611	0.611	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.901	-0.943	18.599	-13.989	-13.989	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.822	0.895	19.542	14.490	14.490	0.000	0.000	0.000	0.000
19	A	27	GLN	0	-0.036	-0.001	22.222	0.377	0.377	0.000	0.000	0.000	0.000
20	A	28	SER	0	0.020	0.003	25.020	0.065	0.065	0.000	0.000	0.000	0.000
21	A	29	THR	0	0.039	-0.003	26.414	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.002	0.005	27.110	-0.156	-0.156	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.764	-0.837	24.892	-11.589	-11.589	0.000	0.000	0.000	0.000
24	A	32	ILE	0	0.014	0.011	21.628	-0.373	-0.373	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.014	-0.014	23.073	-0.402	-0.402	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.791	0.866	25.243	11.466	11.466	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.000	0.001	19.813	-0.114	-0.114	0.000	0.000	0.000	0.000
28	A	36	MET	0	-0.032	-0.023	19.089	-0.424	-0.424	0.000	0.000	0.000	0.000
29	A	37	ASN	0	0.043	0.023	21.589	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	38	GLU	-1	-0.904	-0.940	23.306	-11.264	-11.264	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.828	-0.895	17.631	-17.403	-17.403	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.901	-0.958	20.454	-14.478	-14.478	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.787	0.872	21.863	11.349	11.349	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.012	-0.001	18.812	0.284	0.284	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.022	-0.004	18.813	-0.317	-0.317	0.000	0.000	0.000	0.000
36	A	44	PRO	0	0.005	-0.012	20.950	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	45	LEU	0	0.052	0.040	22.678	0.132	0.132	0.000	0.000	0.000	0.000
38	A	46	ALA	0	0.001	0.016	18.409	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	47	ILE	0	-0.015	-0.017	20.456	-0.165	-0.165	0.000	0.000	0.000	0.000
40	A	48	GLU	-1	-0.941	-0.972	22.696	-10.992	-10.992	0.000	0.000	0.000	0.000
41	A	49	SER	0	-0.058	-0.045	21.383	0.284	0.284	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.053	-0.012	20.225	-0.407	-0.407	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.006	0.012	22.880	0.220	0.220	0.000	0.000	0.000	0.000
44	A	52	PRO	0	-0.014	-0.009	25.625	0.291	0.291	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.021	0.009	22.400	0.190	0.190	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.001	-0.004	23.117	0.050	0.050	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.051	-0.023	26.030	0.330	0.330	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.042	0.028	26.880	0.169	0.169	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.002	-0.011	25.441	0.161	0.161	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.015	-0.004	27.551	0.218	0.218	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.886	-0.940	30.430	-9.433	-9.433	0.000	0.000	0.000	0.000
52	A	60	GLN	0	-0.035	-0.026	29.647	0.279	0.279	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.009	0.004	26.815	0.131	0.131	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.010	0.003	31.267	0.238	0.238	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.010	0.006	34.596	0.144	0.144	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.011	0.012	32.167	0.228	0.228	0.000	0.000	0.000	0.000
57	A	65	PHE	0	-0.019	-0.016	31.820	0.158	0.158	0.000	0.000	0.000	0.000
58	A	66	GLN	0	-0.052	-0.027	35.891	0.191	0.191	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.082	-0.043	36.885	0.421	0.421	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.044	-0.009	38.265	0.057	0.057	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.024	0.004	33.893	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.705	0.805	31.247	9.705	9.705	0.000	0.000	0.000	0.000
63	A	71	LEU	0	0.014	0.012	26.082	-0.256	-0.256	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.022	-0.010	24.537	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	73	TYR	0	-0.034	-0.038	21.897	-0.579	-0.579	0.000	0.000	0.000	0.000
66	A	74	ILE	0	0.025	0.018	18.360	0.156	0.156	0.000	0.000	0.000	0.000
67	A	75	GLY	0	0.060	0.029	15.890	-0.708	-0.708	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.056	0.022	12.498	0.751	0.751	0.000	0.000	0.000	0.000
69	A	77	GLY	0	0.013	0.004	13.984	-0.348	-0.348	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.017	-0.028	14.449	0.982	0.982	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.024	0.001	13.938	0.330	0.330	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.048	0.025	16.025	0.711	0.711	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.810	0.898	16.798	16.185	16.185	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.029	-0.006	17.713	0.707	0.707	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.060	0.039	20.429	0.531	0.531	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.019	-0.025	22.275	0.581	0.581	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.052	-0.011	23.835	0.475	0.475	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.702	-0.824	24.963	-10.915	-10.915	0.000	0.000	0.000	0.000
79	A	87	ALA	0	0.034	0.018	26.436	0.415	0.415	0.000	0.000	0.000	0.000
80	A	88	SER	0	-0.111	-0.066	28.242	0.488	0.488	0.000	0.000	0.000	0.000
81	A	89	GLU	-1	-0.900	-0.973	28.508	-10.236	-10.236	0.000	0.000	0.000	0.000
82	A	90	CYS	0	-0.015	0.012	30.379	0.345	0.345	0.000	0.000	0.000	0.000
83	A	91	PRO	0	-0.002	0.003	33.102	0.279	0.279	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.058	-0.037	34.498	0.287	0.287	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.054	-0.054	34.532	0.302	0.302	0.000	0.000	0.000	0.000
86	A	94	PHE	0	0.027	0.000	32.991	0.124	0.124	0.000	0.000	0.000	0.000
87	A	95	GLY	0	0.051	0.040	38.352	0.085	0.085	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.043	-0.009	35.065	0.115	0.115	0.000	0.000	0.000	0.000
89	A	97	SER	0	0.040	0.006	37.601	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	98	THR	0	0.020	-0.002	33.926	-0.153	-0.153	0.000	0.000	0.000	0.000
91	A	99	GLU	-1	-0.844	-0.907	32.744	-9.622	-9.622	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.023	-0.001	32.669	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	101	VAL	0	0.041	0.013	28.095	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	102	LYS	1	0.812	0.904	27.960	10.005	10.005	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.032	0.020	24.080	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.022	-0.005	21.515	0.360	0.360	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.054	-0.029	18.037	-0.709	-0.709	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.013	0.011	15.675	0.462	0.462	0.000	0.000	0.000	0.000
99	A	107	GLY	0	0.008	-0.013	17.636	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.018	0.019	19.700	0.526	0.526	0.000	0.000	0.000	0.000
101	A	109	GLU	-1	-0.852	-0.951	22.233	-11.439	-11.439	0.000	0.000	0.000	0.000
102	A	110	CYS	0	-0.047	-0.026	22.568	0.083	0.083	0.000	0.000	0.000	0.000
103	A	111	ALA	0	0.045	0.035	18.203	-0.190	-0.190	0.000	0.000	0.000	0.000
104	A	112	ILE	0	0.002	0.016	19.336	-0.694	-0.694	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.905	0.954	21.714	10.740	10.740	0.000	0.000	0.000	0.000
106	A	114	HIS	0	-0.025	-0.010	19.461	0.350	0.350	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.021	-0.025	14.511	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	116	VAL	0	0.006	0.015	15.969	0.764	0.764	0.000	0.000	0.000	0.000
109	A	117	GLU	-1	-0.879	-0.954	13.619	-19.608	-19.608	0.000	0.000	0.000	0.000
110	A	118	GLY	0	0.033	0.026	12.478	0.592	0.592	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.038	-0.016	13.516	-0.195	-0.195	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.875	-0.957	7.984	-28.373	-28.373	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.866	-0.942	8.961	-28.031	-28.031	0.000	0.000	0.000	0.000
114	A	122	ASN	0	-0.021	-0.008	11.878	0.845	0.845	0.000	0.000	0.000	0.000
115	A	123	THR	0	0.010	-0.010	14.691	0.833	0.833	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.948	0.976	17.010	14.231	14.231	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.027	0.015	19.065	0.512	0.512	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.061	0.047	18.413	0.681	0.681	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.003	0.002	20.632	0.477	0.477	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.053	-0.023	23.602	0.298	0.298	0.000	0.000	0.000	0.000
121	A	129	ASP	-1	-0.818	-0.884	21.429	-12.883	-12.883	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.003	0.008	22.431	0.461	0.461	0.000	0.000	0.000	0.000
123	A	131	GLN	0	-0.026	-0.024	25.982	0.454	0.454	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.089	-0.045	27.660	0.446	0.446	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.009	0.001	27.554	0.329	0.329	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.006	-0.004	30.675	0.173	0.173	0.000	0.000	0.000	0.000
127	A	135	PHE	0	-0.027	0.002	26.647	0.100	0.100	0.000	0.000	0.000	0.000
128	A	136	SER	0	-0.018	-0.025	29.812	0.146	0.146	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.915	0.943	30.548	9.170	9.170	0.000	0.000	0.000	0.000
130	A	138	ASN	0	-0.007	-0.006	31.811	0.125	0.125	0.000	0.000	0.000	0.000
131	A	139	ASP	-1	-0.764	-0.826	29.509	-9.707	-9.707	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.016	0.008	25.895	-0.169	-0.169	0.000	0.000	0.000	0.000
133	A	141	LEU	0	-0.037	-0.016	21.382	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.003	0.001	19.955	-0.319	-0.319	0.000	0.000	0.000	0.000
135	A	143	GLY	0	0.009	-0.007	17.304	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.031	-0.017	16.176	-0.705	-0.705	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.018	-0.018	10.818	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.024	0.022	10.029	-0.732	-0.732	0.000	0.000	0.000	0.000
139	A	147	SER	0	0.012	0.004	5.831	-0.869	-0.869	0.000	0.000	0.000	0.000
140	A	148	GLY	0	0.072	0.028	7.532	-3.357	-3.357	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.900	0.947	4.828	37.483	37.483	0.000	0.000	0.000	0.000
142	A	150	THR	0	0.006	0.000	8.376	-0.952	-0.952	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.007	0.008	8.890	1.943	1.943	0.000	0.000	0.000	0.000
144	A	152	TYR	0	-0.073	-0.052	12.095	1.173	1.173	0.000	0.000	0.000	0.000
145	A	153	VAL	0	0.022	0.001	13.365	1.186	1.186	0.000	0.000	0.000	0.000
146	A	154	ILE	0	-0.007	0.015	10.839	1.015	1.015	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.018	0.011	14.971	1.087	1.087	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.020	-0.001	17.813	0.978	0.978	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.007	-0.001	16.217	0.816	0.816	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.036	0.010	16.798	1.091	1.091	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.006	0.018	20.798	0.851	0.851	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.025	0.005	23.155	0.600	0.600	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.907	0.938	22.762	13.188	13.188	0.000	0.000	0.000	0.000
154	A	162	SER	0	-0.065	-0.046	24.347	0.445	0.445	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.076	-0.030	26.752	0.520	0.520	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.052	-0.024	28.384	0.518	0.518	0.000	0.000	0.000	0.000
157	A	165	ALA	0	-0.012	0.001	27.076	0.323	0.323	0.000	0.000	0.000	0.000
158	A	166	LEU	0	-0.007	0.015	26.541	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.051	-0.049	21.762	-0.380	-0.380	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.017	0.007	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.006	-0.009	16.034	-0.298	-0.298	0.000	0.000	0.000	0.000
162	A	170	ILE	0	0.003	0.003	16.701	0.409	0.409	0.000	0.000	0.000	0.000
163	A	171	ALA	0	-0.025	-0.011	11.689	-0.903	-0.903	0.000	0.000	0.000	0.000
164	A	172	SER	0	-0.010	-0.033	10.781	1.450	1.450	0.000	0.000	0.000	0.000
165	A	173	ASN	0	-0.041	-0.029	6.629	-0.474	-0.474	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.028	0.017	10.145	0.768	0.768	0.000	0.000	0.000	0.000
167	A	175	LYS	1	0.916	0.942	11.114	16.992	16.992	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.010	0.021	9.960	-1.140	-1.140	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.839	-0.939	10.211	-23.326	-23.326	0.000	0.000	0.000	0.000
170	A	178	MET	0	-0.051	-0.021	12.130	1.290	1.290	0.000	0.000	0.000	0.000
171	A	179	ALA	0	-0.043	-0.009	13.856	1.553	1.553	0.000	0.000	0.000	0.000
172	A	180	GLU	-1	-0.979	-0.982	14.880	-18.642	-18.642	0.000	0.000	0.000	0.000
173	A	181	ILE	0	-0.068	-0.033	15.315	1.063	1.063	0.000	0.000	0.000	0.000
174	A	182	ALA	0	-0.044	-0.011	18.346	0.882	0.882	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.793	-0.857	20.322	-12.337	-12.337	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.037	-0.016	22.667	0.228	0.228	0.000	0.000	0.000	0.000
177	A	185	ALA	0	0.026	0.025	17.539	-0.411	-0.411	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.011	-0.015	18.856	0.569	0.569	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.826	-0.925	14.651	-21.364	-21.364	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.036	0.011	15.434	0.566	0.566	0.000	0.000	0.000	0.000
181	A	189	ILE	0	-0.059	-0.032	13.090	-1.184	-1.184	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.014	0.005	13.813	0.836	0.836	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.024	0.028	13.342	0.686	0.686	0.000	0.000	0.000	0.000
184	A	192	PRO	0	-0.001	-0.010	10.850	-0.211	-0.211	0.000	0.000	0.000	0.000
185	A	193	GLU	-1	-0.712	-0.840	10.856	-18.922	-18.922	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.013	0.007	12.454	-0.592	-0.592	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.017	0.011	11.303	0.452	0.452	0.000	0.000	0.000	0.000
188	A	196	THR	0	0.043	-0.006	6.582	0.378	0.378	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.088	0.061	6.425	0.179	0.179	0.000	0.000	0.000	0.000
190	A	198	SER	0	-0.069	-0.014	7.075	1.115	1.115	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.013	-0.021	8.431	1.557	1.557	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.888	0.933	11.069	17.519	17.519	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.023	0.003	14.046	1.202	1.202	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.847	0.914	14.930	19.896	19.896	0.000	0.000	0.000	0.000
195	A	203	SER	0	-0.021	-0.018	12.581	0.211	0.211	0.000	0.000	0.000	0.000
196	A	204	GLY	0	-0.012	0.006	14.704	0.470	0.470	0.000	0.000	0.000	0.000
197	A	205	THR	0	-0.013	-0.011	16.616	1.030	1.030	0.000	0.000	0.000	0.000
198	A	206	ALA	0	0.041	0.010	17.314	0.685	0.685	0.000	0.000	0.000	0.000
199	A	207	GLN	0	0.044	0.036	13.439	0.833	0.833	0.000	0.000	0.000	0.000
200	A	208	LYS	1	0.895	0.942	19.033	12.207	12.207	0.000	0.000	0.000	0.000
201	A	209	MET	0	-0.037	-0.012	22.136	0.499	0.499	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.041	0.018	20.518	0.466	0.466	0.000	0.000	0.000	0.000
203	A	211	LEU	0	-0.020	-0.007	20.475	0.429	0.429	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.029	0.017	24.306	0.360	0.360	0.000	0.000	0.000	0.000
205	A	213	MET	0	-0.026	0.002	26.641	0.416	0.416	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.003	0.004	23.589	0.341	0.341	0.000	0.000	0.000	0.000
207	A	215	THR	0	0.009	0.025	27.897	0.476	0.476	0.000	0.000	0.000	0.000
208	A	216	THR	0	-0.036	-0.025	30.296	0.454	0.454	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.005	0.005	31.807	0.337	0.337	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.021	-0.021	31.332	0.355	0.355	0.000	0.000	0.000	0.000
211	A	219	MET	0	-0.006	-0.004	33.260	0.406	0.406	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.010	-0.006	36.031	0.287	0.287	0.000	0.000	0.000	0.000
213	A	221	LEU	0	-0.005	0.001	35.244	0.258	0.258	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.060	-0.017	36.583	0.222	0.222	0.000	0.000	0.000	0.000
215	A	223	GLY	0	-0.005	-0.009	39.683	0.181	0.181	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.845	0.946	38.834	7.834	7.834	0.000	0.000	0.000	0.000
217	A	225	CYS	0	-0.071	-0.049	40.155	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	226	TYR	0	-0.042	-0.007	42.224	0.082	0.082	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.861	-0.927	45.484	-6.500	-6.500	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.028	-0.018	41.453	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.014	-0.002	41.874	-0.129	-0.129	0.000	0.000	0.000	0.000
222	A	230	MET	0	0.019	0.029	37.978	0.011	0.011	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.014	-0.014	41.803	0.063	0.063	0.000	0.000	0.000	0.000
224	A	232	ASP	-1	-0.885	-0.925	41.325	-7.214	-7.214	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.044	-0.021	41.099	-0.146	-0.146	0.000	0.000	0.000	0.000
226	A	234	GLN	0	0.008	0.008	39.667	0.224	0.224	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.031	-0.026	41.591	-0.112	-0.112	0.000	0.000	0.000	0.000
228	A	236	SER	0	0.031	0.017	39.648	0.158	0.158	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.020	-0.025	40.220	0.094	0.094	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.782	-0.894	43.994	-6.362	-6.362	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.949	0.987	38.180	7.996	7.996	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.024	-0.012	39.341	0.011	0.011	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.918	0.962	43.726	6.527	6.527	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.006	-0.005	47.378	0.097	0.097	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.883	0.928	38.526	7.785	7.785	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.069	0.037	46.066	0.026	0.026	0.000	0.000	0.000	0.000
237	A	245	VAL	0	0.017	0.006	47.524	0.065	0.065	0.000	0.000	0.000	0.000
238	A	246	ARG	1	0.898	0.938	46.732	6.679	6.679	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.035	-0.003	43.963	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	306	VAL	0	0.038	0.019	48.496	0.026	0.026	0.000	0.000	0.000	0.000
241	A	249	MET	0	-0.071	-0.050	51.956	0.029	0.029	0.000	0.000	0.000	0.000
242	A	250	GLN	0	-0.033	-0.020	46.520	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	251	ALA	0	0.017	0.021	50.030	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.039	-0.020	51.611	0.072	0.072	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.886	-0.930	55.430	-5.657	-5.657	0.000	0.000	0.000	0.000
246	A	254	CYS	0	-0.084	-0.022	56.172	0.104	0.104	0.000	0.000	0.000	0.000
247	A	255	ASN	0	-0.051	-0.043	57.501	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	256	LYS	0	0.055	0.042	52.036	0.551	0.551	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)