FMO DATABASE

FMODB ID: Z792N

Calculation Name: 1DIX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DIX

Chain ID: A

ChEMBL ID:

UniProt ID: P80022

Base Structure: X-ray

Registration Date: 2025-09-02

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2370503.475924
FMO2-HF: Nuclear repulsion	2288381.886424
FMO2-HF: Total energy	-82121.5895
FMO2-MP2: Total energy	-82355.91254

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:ALA)

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

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.
-224.79	-218.755	21.524	-13.206	-14.353	-0.137

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.914

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	GLY	0	0.009	0.008	3.859	4.172	5.573	-0.018	-0.687	-0.696	0.000
5	A	4	LYS	1	0.817	0.933	2.617	54.613	55.465	0.355	-0.275	-0.932	0.001
6	A	4	ASP	-1	-0.805	-0.880	2.567	-46.423	-45.542	2.027	-1.410	-1.498	-0.017
7	A	4	PHE	0	-0.028	-0.001	2.585	-5.411	-4.660	0.742	-0.516	-0.978	-0.004
8	A	5	ASP	-1	-0.813	-0.932	1.764	-120.664	-122.000	17.978	-8.633	-8.008	-0.104
9	A	6	PHE	0	-0.036	-0.028	3.630	5.906	5.973	0.022	-0.022	-0.067	0.000
47	A	45	ASN	0	0.021	0.000	2.984	-16.806	-14.849	0.305	-0.886	-1.376	-0.007
48	A	46	ASN	0	-0.026	-0.030	2.893	0.011	1.448	0.114	-0.773	-0.779	-0.006
49	A	47	ASP	-1	-0.827	-0.883	4.541	-46.300	-46.275	-0.001	-0.004	-0.019	0.000
4	A	4	SER	0	-0.012	-0.007	6.187	-1.838	-1.838	0.000	0.000	0.000	0.000
10	A	7	PHE	0	0.034	0.012	7.246	-1.462	-1.462	0.000	0.000	0.000	0.000
11	A	8	TYR	0	-0.009	-0.036	10.106	0.914	0.914	0.000	0.000	0.000	0.000
12	A	9	PHE	0	0.004	-0.002	12.939	0.135	0.135	0.000	0.000	0.000	0.000
13	A	10	VAL	0	0.009	0.007	16.130	0.262	0.262	0.000	0.000	0.000	0.000
14	A	11	GLN	0	-0.006	-0.008	18.722	0.860	0.860	0.000	0.000	0.000	0.000
15	A	12	GLN	0	0.037	0.018	22.542	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	13	TRP	0	-0.033	-0.014	25.302	0.194	0.194	0.000	0.000	0.000	0.000
17	A	14	PRO	0	0.006	0.003	28.959	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	15	GLY	0	0.040	0.017	31.354	0.178	0.178	0.000	0.000	0.000	0.000
19	A	16	SER	0	0.014	-0.017	29.877	0.248	0.248	0.000	0.000	0.000	0.000
20	A	17	TYR	0	-0.040	-0.015	27.817	-0.217	-0.217	0.000	0.000	0.000	0.000
21	A	18	CYS	0	-0.114	-0.041	31.394	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	19	ASP	-1	-0.763	-0.857	34.392	-9.013	-9.013	0.000	0.000	0.000	0.000
23	A	20	THR	0	0.021	0.010	31.501	0.112	0.112	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.861	0.917	34.777	8.651	8.651	0.000	0.000	0.000	0.000
25	A	22	GLN	0	-0.100	-0.034	30.919	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	23	SER	0	0.011	0.000	35.638	0.124	0.124	0.000	0.000	0.000	0.000
27	A	25	CYS	0	-0.084	-0.030	30.984	0.664	0.664	0.000	0.000	0.000	0.000
28	A	26	TYR	0	0.048	0.019	34.426	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.041	0.039	33.082	0.080	0.080	0.000	0.000	0.000	0.000
30	A	28	THR	0	-0.017	-0.024	35.139	0.157	0.157	0.000	0.000	0.000	0.000
31	A	29	THR	0	-0.047	-0.019	35.162	0.187	0.187	0.000	0.000	0.000	0.000
32	A	30	GLY	0	0.009	0.017	37.973	0.160	0.160	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.813	0.886	37.226	7.806	7.806	0.000	0.000	0.000	0.000
34	A	32	PRO	0	0.003	0.001	33.031	0.075	0.075	0.000	0.000	0.000	0.000
35	A	33	ALA	0	0.026	0.013	33.974	0.215	0.215	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.010	0.003	34.115	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.829	-0.918	30.477	-10.277	-10.277	0.000	0.000	0.000	0.000
38	A	36	PHE	0	-0.018	-0.022	26.420	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.008	0.013	26.857	0.093	0.093	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.033	-0.031	20.746	-0.398	-0.398	0.000	0.000	0.000	0.000
41	A	39	HIS	0	-0.063	-0.033	20.327	0.190	0.190	0.000	0.000	0.000	0.000
42	A	40	GLY	0	0.028	-0.002	18.048	0.155	0.155	0.000	0.000	0.000	0.000
43	A	41	LEU	0	-0.043	-0.001	13.753	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	42	TRP	0	-0.057	-0.043	12.280	-0.682	-0.682	0.000	0.000	0.000	0.000
45	A	43	PRO	0	0.041	0.031	7.583	-0.755	-0.755	0.000	0.000	0.000	0.000
46	A	44	ASN	0	-0.006	-0.012	6.893	3.748	3.748	0.000	0.000	0.000	0.000
50	A	48	GLY	0	-0.016	0.001	6.508	5.298	5.298	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.076	-0.050	5.694	2.936	2.936	0.000	0.000	0.000	0.000
52	A	50	TYR	0	-0.018	-0.020	7.113	-2.211	-2.211	0.000	0.000	0.000	0.000
53	A	51	PRO	0	-0.022	0.010	6.159	2.313	2.313	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.010	-0.059	8.740	2.299	2.299	0.000	0.000	0.000	0.000
55	A	53	ASN	0	-0.056	-0.037	12.494	0.797	0.797	0.000	0.000	0.000	0.000
56	A	54	CYS	0	-0.125	-0.012	9.480	-0.885	-0.885	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.762	-0.880	13.228	-16.039	-16.039	0.000	0.000	0.000	0.000
58	A	56	PRO	0	-0.053	-0.027	16.367	0.621	0.621	0.000	0.000	0.000	0.000
59	A	57	ASN	0	-0.094	-0.050	19.554	1.402	1.402	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.005	0.019	18.536	0.837	0.837	0.000	0.000	0.000	0.000
61	A	59	PRO	0	0.028	0.023	20.285	-0.412	-0.412	0.000	0.000	0.000	0.000
62	A	60	TYR	0	-0.026	-0.033	22.727	0.083	0.083	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.810	-0.876	23.892	-10.176	-10.176	0.000	0.000	0.000	0.000
64	A	62	GLN	0	0.045	0.048	26.625	-0.274	-0.274	0.000	0.000	0.000	0.000
65	A	63	SER	0	-0.080	-0.064	28.510	0.216	0.216	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.037	-0.025	24.311	-0.216	-0.216	0.000	0.000	0.000	0.000
67	A	65	ILE	0	-0.006	-0.011	23.856	-0.275	-0.275	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.001	0.010	27.156	0.164	0.164	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.858	-0.908	28.801	-10.523	-10.523	0.000	0.000	0.000	0.000
70	A	68	LEU	0	-0.013	-0.008	24.365	0.019	0.019	0.000	0.000	0.000	0.000
71	A	69	ILE	0	0.013	0.010	28.243	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	70	SER	0	0.016	0.018	30.229	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	71	SER	0	0.042	0.019	28.212	0.021	0.021	0.000	0.000	0.000	0.000
74	A	72	MET	0	-0.008	0.001	24.665	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	73	GLN	0	-0.023	-0.019	27.966	0.061	0.061	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.063	-0.024	31.257	0.179	0.179	0.000	0.000	0.000	0.000
77	A	75	ASN	0	-0.004	-0.001	26.687	0.067	0.067	0.000	0.000	0.000	0.000
78	A	76	TRP	0	-0.020	-0.001	19.223	-0.471	-0.471	0.000	0.000	0.000	0.000
79	A	77	PRO	0	0.042	0.034	26.346	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	78	THR	0	0.003	-0.005	28.294	-0.375	-0.375	0.000	0.000	0.000	0.000
81	A	79	LEU	0	0.044	0.008	29.294	0.357	0.357	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.032	0.030	28.885	0.206	0.206	0.000	0.000	0.000	0.000
83	A	82	PRO	0	-0.002	-0.016	32.867	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	83	SER	0	0.013	-0.012	34.208	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.011	-0.005	34.024	0.119	0.119	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.014	-0.016	32.283	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.048	0.027	29.544	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.032	-0.041	27.759	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	88	THR	0	0.019	0.007	26.923	-0.275	-0.275	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.015	0.012	22.395	-0.343	-0.343	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.021	-0.019	22.992	-0.392	-0.392	0.000	0.000	0.000	0.000
92	A	91	SER	0	-0.011	-0.009	22.107	-0.520	-0.520	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.027	0.015	20.432	-0.379	-0.379	0.000	0.000	0.000	0.000
94	A	93	GLU	-1	-0.831	-0.920	18.138	-17.408	-17.408	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.040	-0.023	16.940	-1.236	-1.236	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.810	-0.900	17.146	-14.189	-14.189	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.929	0.971	15.730	16.795	16.795	0.000	0.000	0.000	0.000
98	A	97	HIS	1	0.875	0.921	12.658	18.811	18.811	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.029	0.014	12.744	-1.360	-1.360	0.000	0.000	0.000	0.000
100	A	99	THR	0	0.023	0.006	14.112	-1.316	-1.316	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.027	0.007	9.140	-2.886	-2.886	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.829	-0.916	11.115	-17.573	-17.573	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.077	-0.065	8.085	1.305	1.305	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.088	-0.033	8.678	0.316	0.316	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.070	-0.041	11.686	1.719	1.719	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.008	-0.003	14.761	0.444	0.444	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.015	0.009	16.229	0.715	0.715	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.097	0.049	18.904	0.018	0.018	0.000	0.000	0.000	0.000
109	A	109	HIS	1	0.834	0.898	20.664	11.755	11.755	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.033	-0.013	18.204	0.233	0.233	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.013	-0.010	14.153	0.254	0.254	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.019	-0.006	17.795	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.858	0.916	21.035	12.410	12.410	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.891	0.951	16.048	17.113	17.113	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.040	0.014	18.624	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	-0.012	19.707	0.377	0.377	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.874	-0.921	21.700	-12.174	-12.174	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.001	-0.005	16.517	0.133	0.133	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.854	0.935	21.158	11.274	11.274	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.047	-0.025	24.009	0.562	0.562	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.061	-0.021	21.696	0.144	0.144	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.046	-0.013	19.996	0.016	0.016	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.745	-0.840	24.556	-10.126	-10.126	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.008	-0.014	23.576	0.154	0.154	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.040	0.033	27.687	0.190	0.190	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.030	-0.051	31.327	0.376	0.376	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.054	-0.019	26.714	0.167	0.167	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.028	-0.010	28.964	0.120	0.120	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.041	-0.015	32.228	0.526	0.526	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.011	-0.003	34.634	0.270	0.270	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.058	-0.033	33.231	0.094	0.094	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.887	-0.926	35.259	-7.820	-7.820	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.046	-0.006	32.270	0.031	0.031	0.000	0.000	0.000	0.000
134	A	134	HIS	1	0.833	0.876	35.049	8.064	8.064	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.007	0.021	34.535	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	ASP	0	-0.063	-0.101	36.305	0.100	0.100	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.008	-0.004	38.214	0.216	0.216	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.870	-0.874	38.906	-7.760	-7.760	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.046	-0.031	36.085	-0.291	-0.291	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.043	0.013	33.484	0.100	0.100	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.876	-0.942	32.943	-9.303	-9.303	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.000	-0.004	25.295	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.038	-0.038	27.958	-0.398	-0.398	0.000	0.000	0.000	0.000
144	A	144	ASN	0	0.023	0.014	28.956	-0.267	-0.267	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.064	0.040	27.261	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.929	0.974	22.828	12.373	12.373	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.006	-0.013	25.720	-0.706	-0.706	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.021	0.039	27.953	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.037	0.010	23.824	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.799	0.890	21.204	14.241	14.241	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.075	-0.052	24.951	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.028	0.003	27.552	0.196	0.196	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.014	-0.010	21.022	-0.036	-0.036	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.006	0.022	22.825	-0.443	-0.443	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.024	-0.016	18.315	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	156	THR	0	-0.064	-0.070	18.789	1.074	1.074	0.000	0.000	0.000	0.000
157	A	157	PRO	0	-0.013	0.012	18.355	-0.933	-0.933	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.021	-0.013	17.547	0.242	0.242	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.004	-0.008	19.400	0.111	0.111	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.038	0.038	20.784	-0.447	-0.447	0.000	0.000	0.000	0.000
161	A	161	CYS	0	0.024	0.038	22.638	0.360	0.360	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.021	-0.018	25.427	-0.414	-0.414	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.026	-0.016	28.041	0.131	0.131	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.698	-0.810	31.732	-8.671	-8.671	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.063	-0.039	34.820	0.024	0.024	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.066	-0.056	37.743	0.241	0.241	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.060	-0.028	35.928	0.137	0.137	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.064	-0.028	35.515	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.056	-0.046	29.963	-0.334	-0.334	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.024	-0.031	30.578	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.013	-0.004	26.945	-0.534	-0.534	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.052	0.002	24.311	0.024	0.024	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.014	-0.013	21.039	0.173	0.173	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.023	-0.002	21.414	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.029	-0.017	15.510	-0.548	-0.548	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.028	0.002	17.322	0.142	0.142	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.091	-0.025	12.303	-1.955	-1.955	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.042	0.021	12.345	1.408	1.408	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.735	-0.846	10.257	-25.777	-25.777	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.014	0.007	7.211	0.489	0.489	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.032	-0.040	8.025	0.011	0.011	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.013	-0.003	10.982	1.497	1.497	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.051	-0.026	13.172	1.702	1.702	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.055	-0.032	14.637	1.247	1.247	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.004	0.006	14.692	-1.264	-1.264	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.015	-0.007	10.643	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.757	-0.862	15.202	-15.942	-15.942	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.026	-0.008	7.970	0.559	0.559	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.029	0.019	8.322	0.288	0.288	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.002	0.018	10.955	0.056	0.056	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.025	0.018	13.632	-0.668	-0.668	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.017	0.021	14.958	0.819	0.819	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.000	-0.015	17.707	0.189	0.189	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.901	0.940	21.320	11.569	11.569	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.023	0.021	27.231	0.432	0.432	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.002	-0.016	29.579	-0.188	-0.188	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.015	-0.006	31.774	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.032	-0.010	28.536	-0.077	-0.077	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.792	-0.887	32.751	-8.703	-8.703	0.000	0.000	0.000	0.000
200	A	202	PHE	0	-0.012	-0.005	31.602	-0.450	-0.450	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.038	0.033	33.091	0.306	0.306	0.000	0.000	0.000	0.000
202	A	204	THR	0	0.030	0.018	35.652	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	205	PHE	-1	-0.877	-0.924	35.296	-8.262	-8.262	0.000	0.000	0.000	0.000

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