FMO DATABASE

FMODB ID: LQRZ9

Calculation Name: 1DU5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DU5

Chain ID: A

ChEMBL ID:

UniProt ID: P33679

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2243533.867416
FMO2-HF: Nuclear repulsion	2162747.080703
FMO2-HF: Total energy	-80786.786712
FMO2-MP2: Total energy	-81010.989713

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.
-46.599	-38.976	15.643	-9.976	-13.292	-0.103

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 : 0.814 / q_NPA : 0.921

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	PHE	0	0.040	0.019	2.451	-1.775	0.663	0.731	-1.221	-1.949	-0.005
35	A	35	THR	0	0.006	-0.003	3.941	-6.840	-6.709	-0.001	-0.047	-0.083	0.000
36	A	36	ALA	0	0.035	0.031	3.291	7.672	8.565	0.019	-0.357	-0.554	0.000
37	A	37	PRO	0	0.019	0.010	1.897	-40.043	-40.639	7.316	-3.948	-2.773	-0.054
38	A	38	ALA	0	0.020	0.004	4.320	-0.852	-0.675	-0.001	-0.017	-0.159	0.000
39	A	39	GLY	0	0.025	0.014	5.011	4.883	4.888	-0.001	-0.002	-0.002	0.000
85	A	87	LEU	0	-0.052	-0.016	2.401	-3.672	-3.694	2.855	-0.761	-2.072	-0.006
92	A	94	ASP	-1	-0.771	-0.868	3.666	-57.737	-57.168	0.006	-0.232	-0.343	-0.001
190	A	197	GLY	0	-0.035	-0.018	4.093	3.715	3.756	-0.001	-0.015	-0.024	0.000
191	A	198	THR	0	-0.058	-0.024	4.686	2.861	2.983	-0.001	-0.032	-0.089	0.000
192	A	199	ASN	0	-0.006	-0.001	2.258	-33.453	-29.924	3.228	-2.977	-3.781	-0.031
193	A	200	TYR	0	0.020	-0.018	2.333	8.720	9.082	1.494	-0.366	-1.491	-0.006
194	A	201	LYS	1	0.829	0.910	5.097	22.716	22.690	-0.001	-0.001	0.028	0.000
4	A	4	THR	0	-0.040	-0.029	5.560	3.366	3.366	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.021	0.020	8.899	0.928	0.928	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.020	-0.008	11.424	0.920	0.920	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.029	-0.023	14.764	0.178	0.178	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.050	-0.028	18.263	0.216	0.216	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.055	-0.021	17.604	1.109	1.109	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.035	-0.033	22.904	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.001	0.007	23.417	0.434	0.434	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.022	-0.007	23.739	-0.351	-0.351	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.020	0.006	18.924	0.326	0.326	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.008	-0.027	20.198	-0.242	-0.242	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.023	0.027	14.682	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.003	-0.010	15.189	0.426	0.426	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.043	-0.039	9.579	-1.423	-1.423	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	0.031	11.822	0.378	0.378	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.052	0.012	9.894	-1.148	-1.148	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.001	6.661	0.657	0.657	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.030	0.019	9.962	-1.455	-1.455	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.035	0.026	11.574	1.562	1.562	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.023	-0.011	15.091	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.880	0.961	16.111	18.077	18.077	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.008	-0.003	17.888	0.131	0.131	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	0.008	15.375	-0.513	-0.513	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.042	0.019	20.106	0.282	0.282	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.958	0.986	21.539	10.902	10.902	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.001	-0.004	20.946	0.469	0.469	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.867	-0.918	19.362	-14.604	-14.604	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.037	-0.038	13.846	-0.844	-0.844	0.000	0.000	0.000	0.000
32	A	32	TRP	0	-0.002	0.004	13.158	0.457	0.457	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.911	0.950	9.411	25.274	25.274	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.010	0.021	7.403	1.580	1.580	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.051	-0.035	5.616	5.548	5.548	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.030	-0.009	7.758	-1.160	-1.160	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.027	0.024	10.524	0.473	0.473	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.016	0.031	8.245	1.232	1.232	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.833	0.900	10.343	17.856	17.856	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.026	-0.007	7.377	0.098	0.098	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.031	-0.020	11.608	0.786	0.786	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.033	0.020	15.159	-0.375	-0.375	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.826	0.925	18.012	16.032	16.032	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.057	0.029	21.281	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.042	0.009	24.539	0.203	0.203	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.095	-0.025	24.249	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.945	0.972	27.037	10.169	10.169	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.020	0.002	23.628	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.819	-0.910	28.382	-10.350	-10.350	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.002	-0.015	28.414	-0.425	-0.425	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.013	0.007	28.336	-0.155	-0.155	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.043	-0.009	25.007	-0.462	-0.462	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.839	0.903	25.491	10.846	10.846	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.026	-0.008	28.248	0.216	0.216	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.060	-0.008	27.617	0.116	0.116	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.887	0.941	26.710	10.525	10.525	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.073	0.042	24.125	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.088	0.044	21.150	-0.338	-0.338	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.832	-0.916	21.170	-12.669	-12.669	0.000	0.000	0.000	0.000
65	A	66	CYS	0	-0.011	0.013	16.674	0.643	0.643	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.049	0.032	22.179	-0.072	-0.072	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.043	0.013	25.472	0.245	0.245	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.051	-0.012	21.952	0.386	0.386	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.005	0.003	20.230	-0.429	-0.429	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.014	-0.026	17.516	-1.620	-1.620	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.050	0.011	16.703	-1.018	-1.018	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.020	0.012	17.951	-0.309	-0.309	0.000	0.000	0.000	0.000
73	A	75	TYR	0	-0.057	-0.052	14.507	0.303	0.303	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.016	0.013	18.439	0.691	0.691	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.879	0.941	20.487	11.187	11.187	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.031	0.042	23.504	-0.110	-0.110	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.048	-0.012	24.323	0.363	0.363	0.000	0.000	0.000	0.000
78	A	80	ASN	0	-0.042	-0.074	19.528	-0.146	-0.146	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.025	0.016	17.679	0.129	0.129	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.049	-0.008	15.103	-0.741	-0.741	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.034	0.009	10.464	0.318	0.318	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.832	-0.913	11.105	-19.735	-19.735	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.008	-0.024	5.059	-3.709	-3.709	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.019	0.000	8.103	0.919	0.919	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.858	0.912	5.863	34.248	34.248	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.008	0.010	7.580	4.645	4.645	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.041	0.011	11.117	0.299	0.299	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.001	-0.008	12.917	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.009	0.006	10.329	-1.402	-1.402	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.026	0.023	9.352	-2.040	-2.040	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.007	-0.020	6.976	3.450	3.450	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.041	-0.038	7.953	-2.549	-2.549	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.799	-0.902	10.065	-18.400	-18.400	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.020	-0.017	12.464	-1.108	-1.108	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.016	0.024	15.140	1.314	1.314	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.027	-0.008	17.696	0.014	0.014	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.005	0.033	20.016	0.839	0.839	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.858	-0.926	20.321	-13.639	-13.639	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.020	-0.005	22.550	0.115	0.115	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.025	-0.018	21.867	-0.599	-0.599	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.022	-0.035	20.876	0.110	0.110	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.012	-0.011	19.143	0.467	0.467	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.053	0.038	20.579	-0.475	-0.475	0.000	0.000	0.000	0.000
106	A	108	MET	0	-0.015	0.002	14.709	-0.715	-0.715	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.002	-0.007	14.525	0.796	0.796	0.000	0.000	0.000	0.000
108	A	110	PHE	0	-0.047	-0.011	6.644	-1.111	-1.111	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.013	0.010	9.903	0.742	0.742	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.030	0.021	6.869	-3.064	-3.064	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.856	-0.931	6.711	-24.198	-24.198	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.038	0.030	8.070	-0.548	-0.548	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.022	-0.021	6.134	-3.871	-3.871	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.030	-0.038	7.193	2.153	2.153	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.021	0.009	9.837	0.596	0.596	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.096	-0.018	7.118	3.487	3.487	0.000	0.000	0.000	0.000
117	A	119	SER	0	0.035	0.007	10.914	-0.785	-0.785	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.939	0.971	13.147	17.607	17.607	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.026	0.001	11.730	-1.861	-1.861	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.013	0.029	11.820	1.156	1.156	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.921	0.937	14.320	15.259	15.259	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.097	-0.044	17.057	0.607	0.607	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.056	0.014	19.898	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.013	0.025	21.357	0.377	0.377	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.816	-0.926	24.669	-10.755	-10.755	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.013	-0.011	24.366	0.461	0.461	0.000	0.000	0.000	0.000
127	A	129	ASN	0	0.036	0.021	26.343	0.257	0.257	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.007	0.011	29.583	0.382	0.382	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.943	0.963	31.559	9.245	9.245	0.000	0.000	0.000	0.000
130	A	132	CYS	0	-0.026	0.036	27.484	0.515	0.515	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.053	0.017	32.182	0.280	0.280	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.024	0.008	34.683	-0.140	-0.140	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.842	-0.905	35.855	-8.333	-8.333	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.026	-0.011	30.563	-0.092	-0.092	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.772	0.896	31.396	8.631	8.631	0.000	0.000	0.000	0.000
136	A	138	GLN	0	-0.009	-0.002	30.261	0.262	0.262	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.865	-0.936	29.059	-10.378	-10.378	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.054	-0.020	29.965	-0.194	-0.194	0.000	0.000	0.000	0.000
139	A	141	VAL	0	-0.085	-0.028	26.147	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.043	0.002	26.673	-0.873	-0.873	0.000	0.000	0.000	0.000
141	A	144	ASN	0	0.030	-0.002	24.800	0.731	0.731	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.026	-0.008	27.877	0.125	0.125	0.000	0.000	0.000	0.000
143	A	146	CYS	0	-0.081	-0.031	26.973	-0.176	-0.176	0.000	0.000	0.000	0.000
144	A	147	PRO	0	-0.007	-0.016	26.266	0.303	0.303	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.025	0.008	29.028	0.239	0.239	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.000	-0.011	32.225	0.292	0.292	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.884	0.944	31.885	9.413	9.413	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.971	0.981	32.469	8.613	8.613	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.860	-0.921	32.107	-9.340	-9.340	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.887	-0.945	31.610	-8.866	-8.866	0.000	0.000	0.000	0.000
151	A	154	TYR	0	-0.060	-0.039	30.073	-0.185	-0.185	0.000	0.000	0.000	0.000
152	A	156	CYS	0	-0.106	-0.013	26.977	-0.410	-0.410	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.048	0.026	26.786	-0.280	-0.280	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.014	0.006	27.619	0.385	0.385	0.000	0.000	0.000	0.000
155	A	159	SER	0	0.024	-0.002	29.403	-0.100	-0.100	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.022	0.023	31.176	0.168	0.168	0.000	0.000	0.000	0.000
157	A	161	ALA	0	-0.020	-0.014	27.287	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	162	ASN	0	-0.087	-0.056	29.081	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.867	-0.928	31.879	-8.517	-8.517	0.000	0.000	0.000	0.000
160	A	165	HIS	0	0.011	0.005	30.047	-0.183	-0.183	0.000	0.000	0.000	0.000
161	A	166	PRO	0	-0.049	-0.027	29.348	-0.093	-0.093	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.076	0.041	30.958	0.289	0.289	0.000	0.000	0.000	0.000
163	A	168	ASN	0	-0.009	-0.015	32.996	-0.193	-0.193	0.000	0.000	0.000	0.000
164	A	169	TYR	0	-0.025	-0.043	31.217	-0.152	-0.152	0.000	0.000	0.000	0.000
165	A	170	SER	0	0.036	0.030	27.404	-0.055	-0.055	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.953	0.962	27.950	8.643	8.643	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.030	-0.010	29.219	0.054	0.054	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.016	-0.008	24.947	-0.144	-0.144	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.807	0.911	22.043	13.022	13.022	0.000	0.000	0.000	0.000
170	A	175	GLY	0	-0.027	-0.010	26.123	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	176	GLN	0	-0.081	-0.034	25.890	0.196	0.196	0.000	0.000	0.000	0.000
172	A	178	PRO	0	0.070	0.038	22.600	-0.314	-0.314	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.859	-0.920	17.564	-15.283	-15.283	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.007	-0.003	18.126	-0.791	-0.791	0.000	0.000	0.000	0.000
175	A	181	TYR	0	-0.028	-0.036	16.528	0.606	0.606	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.075	-0.055	20.311	0.264	0.264	0.000	0.000	0.000	0.000
177	A	183	TYR	0	0.004	-0.027	23.837	0.498	0.498	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.033	-0.003	22.824	-0.457	-0.457	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.891	0.949	22.737	11.992	11.992	0.000	0.000	0.000	0.000
180	A	186	ASP	-1	-0.766	-0.854	21.995	-12.382	-12.382	0.000	0.000	0.000	0.000
181	A	187	ASP	-1	-0.770	-0.863	20.177	-14.220	-14.220	0.000	0.000	0.000	0.000
182	A	188	ALA	0	-0.039	-0.019	19.889	-0.629	-0.629	0.000	0.000	0.000	0.000
183	A	189	THR	0	-0.042	-0.015	21.625	0.016	0.016	0.000	0.000	0.000	0.000
184	A	190	SER	0	-0.005	0.000	18.459	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	191	THR	0	-0.025	-0.009	14.701	-1.192	-1.192	0.000	0.000	0.000	0.000
186	A	192	PHE	0	-0.051	-0.024	12.275	0.632	0.632	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.011	-0.012	10.188	-0.961	-0.961	0.000	0.000	0.000	0.000
188	A	195	PRO	0	0.027	0.021	8.218	-1.128	-1.128	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.021	0.034	5.198	-3.644	-3.644	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.009	0.008	8.546	0.747	0.747	0.000	0.000	0.000	0.000
196	A	203	VAL	0	-0.005	-0.003	10.898	0.210	0.210	0.000	0.000	0.000	0.000
197	A	204	PHE	0	0.013	-0.007	14.298	0.302	0.302	0.000	0.000	0.000	0.000
198	A	206	PRO	-1	-0.864	-0.909	17.166	-13.739	-13.739	0.000	0.000	0.000	0.000

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