FMO DATABASE

FMODB ID: 7KMRK

Calculation Name: 2DCY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: d(-)-tartaric acid | l(+)-tartaric acid | 1,4-diethylene dioxide

Ligand 3-letter code: TAR | TLA | DIO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DCY

Chain ID: A

ChEMBL ID:

UniProt ID: P18429

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	185
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2029378.900459
FMO2-HF: Nuclear repulsion	1958420.073148
FMO2-HF: Total energy	-70958.82731
FMO2-MP2: Total energy	-71169.460313

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.
-48.235	-49.557	20.876	-11.378	-8.176	-0.114

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 : 0.767 / q_NPA : 0.866

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	THR	0	-0.005	0.017	3.511	-2.092	-0.622	0.026	-0.693	-0.802	-0.001
42	A	42	TRP	0	-0.078	-0.048	2.622	0.368	1.066	0.208	-0.218	-0.688	-0.001
49	A	49	ARG	1	0.831	0.946	4.697	35.800	35.861	-0.001	-0.002	-0.058	0.000
52	A	52	ASN	0	-0.011	-0.014	4.280	11.632	11.737	-0.001	-0.005	-0.099	0.000
185	A	185	TRP	-1	-0.792	-0.875	1.708	-118.873	-122.529	20.644	-10.460	-6.529	-0.112
4	A	4	ASP	-1	-0.824	-0.899	6.072	-28.540	-28.540	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.010	-0.007	8.650	2.841	2.841	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.018	-0.031	10.912	-1.928	-1.928	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.044	0.035	13.789	0.759	0.759	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.003	-0.021	16.079	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	TRP	0	0.023	0.020	19.434	0.329	0.329	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.039	-0.001	22.444	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.799	-0.878	25.842	-10.402	-10.402	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.014	-0.001	29.043	0.345	0.345	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.013	-0.004	30.792	0.318	0.318	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.002	-0.001	30.585	-0.343	-0.343	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.027	-0.013	28.953	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.026	-0.004	23.521	-0.176	-0.176	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.022	0.000	24.467	-0.386	-0.386	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.014	0.008	19.821	-0.397	-0.397	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.003	0.000	18.776	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.001	-0.004	14.488	-2.212	-2.212	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.065	0.033	14.791	0.842	0.842	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.000	-0.010	12.988	-1.519	-1.519	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.039	0.015	8.907	-1.373	-1.373	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.063	0.034	7.050	0.586	0.586	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.092	-0.055	7.950	2.474	2.474	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.011	-0.008	11.375	1.302	1.302	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.017	-0.005	14.373	0.319	0.319	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.011	0.009	17.726	0.170	0.170	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.013	-0.005	20.778	0.467	0.467	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.010	-0.002	22.118	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.001	-0.017	26.779	0.320	0.320	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.001	-0.005	30.483	0.154	0.154	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.046	-0.005	27.759	0.132	0.132	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.046	0.034	30.670	0.319	0.319	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.111	-0.084	25.404	-0.218	-0.218	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.007	0.006	22.260	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.011	0.001	18.195	-0.286	-0.286	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.003	0.006	16.965	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.006	-0.003	14.092	-0.107	-0.107	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.816	0.929	9.341	27.600	27.600	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.020	0.001	7.018	-0.752	-0.752	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.007	-0.020	8.421	2.608	2.608	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.027	0.003	10.588	1.728	1.728	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.003	-0.009	10.104	-2.590	-2.590	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.012	10.037	1.122	1.122	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.033	0.020	11.743	-1.077	-1.077	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.001	-0.017	11.577	0.461	0.461	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.005	0.000	7.399	3.264	3.264	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.043	-0.014	6.008	-6.002	-6.002	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.028	-0.054	6.645	-1.918	-1.918	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.006	-0.008	8.761	2.502	2.502	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.003	0.010	11.601	-0.385	-0.385	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.057	0.030	14.692	1.099	1.099	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.004	-0.004	16.735	1.114	1.114	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.028	-0.024	18.630	-0.961	-0.961	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.001	0.011	20.714	0.486	0.486	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.018	0.007	23.078	0.327	0.327	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.024	-0.013	25.746	0.383	0.383	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.089	0.033	29.576	0.217	0.217	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.014	-0.001	27.855	-0.620	-0.620	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.088	0.054	24.681	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.046	-0.028	21.038	0.294	0.294	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.020	0.027	14.903	-0.373	-0.373	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.014	-0.048	16.742	0.585	0.585	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.010	0.013	10.653	-1.084	-1.084	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.016	-0.017	13.791	1.182	1.182	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.049	0.018	13.976	-1.736	-1.736	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.039	0.016	15.719	1.323	1.323	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.035	-0.005	17.204	-0.785	-0.785	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.865	0.899	19.645	13.617	13.617	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.008	0.004	22.553	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.044	0.019	24.735	-0.139	-0.139	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.013	-0.011	23.593	-0.527	-0.527	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.077	-0.034	21.726	0.437	0.437	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.731	-0.824	20.649	-13.881	-13.881	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.038	-0.037	13.944	-0.136	-0.136	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.025	-0.030	17.819	-0.891	-0.891	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.061	-0.034	15.620	0.468	0.468	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.048	0.031	16.913	-0.897	-0.897	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.711	-0.810	15.313	-19.228	-19.228	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.023	-0.018	18.699	0.979	0.979	0.000	0.000	0.000	0.000
85	A	85	TRP	0	0.077	0.030	21.046	-0.429	-0.429	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.039	0.032	23.826	0.100	0.100	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.046	-0.037	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.002	0.010	28.639	0.232	0.232	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.772	0.886	25.981	11.217	11.217	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.038	0.022	24.137	0.371	0.371	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.043	-0.029	27.172	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.033	0.005	29.201	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.011	30.683	0.329	0.329	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.012	-0.009	29.924	-0.270	-0.270	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.869	0.947	28.031	10.395	10.395	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.092	0.049	29.284	0.248	0.248	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.089	-0.035	26.502	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.037	0.019	20.910	0.026	0.026	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.910	0.945	22.567	11.968	11.968	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.044	-0.009	16.257	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.786	-0.830	13.888	-21.592	-21.592	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.042	0.023	16.459	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.058	-0.031	19.521	0.606	0.606	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.037	-0.012	21.030	0.184	0.184	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.057	-0.047	17.404	0.095	0.095	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.740	-0.840	23.647	-10.901	-10.901	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.028	-0.010	23.660	-0.535	-0.535	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.024	-0.004	25.435	0.525	0.525	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.024	0.009	25.870	-0.423	-0.423	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.007	-0.016	27.636	0.349	0.349	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.012	0.010	28.547	-0.358	-0.358	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.884	0.956	27.674	10.478	10.478	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.059	0.008	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.018	0.005	33.851	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.010	-0.001	30.395	0.154	0.154	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.065	0.042	27.840	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.022	-0.025	25.253	-0.341	-0.341	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.029	-0.017	20.267	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.808	-0.886	23.717	-11.980	-11.980	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.009	0.012	27.004	0.414	0.414	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.890	-0.952	29.391	-9.970	-9.970	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.815	0.899	31.480	8.861	8.861	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.023	0.035	29.430	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.004	-0.017	31.685	0.044	0.044	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.014	0.007	25.322	-0.072	-0.072	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.022	-0.010	26.855	0.362	0.362	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.045	0.030	24.097	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.037	-0.054	21.627	0.624	0.624	0.000	0.000	0.000	0.000
129	A	129	TRP	0	0.019	-0.001	21.635	-0.828	-0.828	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.012	-0.005	19.641	0.718	0.718	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.002	-0.001	21.004	-0.612	-0.612	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.886	0.962	19.287	15.816	15.816	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.051	-0.058	22.815	0.292	0.292	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.018	-0.006	24.859	0.429	0.429	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.865	0.951	22.848	11.417	11.417	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.773	0.862	14.064	20.754	20.754	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.010	-0.006	19.556	0.077	0.077	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.010	0.001	17.176	-0.759	-0.759	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.012	0.013	16.875	0.589	0.589	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.021	0.003	15.579	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.010	-0.019	10.482	-0.202	-0.202	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.006	0.010	11.022	1.731	1.731	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.020	0.003	9.009	-2.413	-2.413	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.003	0.003	10.260	3.048	3.048	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.023	-0.022	10.843	-2.705	-2.705	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.026	-0.015	11.765	2.154	2.154	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.058	0.036	13.427	1.409	1.409	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.014	-0.020	15.338	1.569	1.569	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.022	0.025	15.945	1.808	1.808	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.024	0.020	16.125	0.953	0.953	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.030	-0.018	18.830	1.253	1.253	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.043	0.028	21.223	0.751	0.751	0.000	0.000	0.000	0.000
153	A	153	TRP	0	0.016	0.001	18.189	0.533	0.533	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.976	0.995	22.944	13.298	13.298	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.087	-0.051	24.786	0.558	0.558	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.000	-0.013	26.263	0.717	0.717	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.010	-0.010	28.304	0.275	0.275	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.083	-0.019	23.745	0.212	0.212	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.003	-0.002	23.812	-0.785	-0.785	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.002	0.015	17.743	0.116	0.116	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.002	0.009	21.261	0.371	0.371	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.015	-0.017	20.154	-0.698	-0.698	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.025	-0.006	19.693	-0.979	-0.979	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.010	0.004	14.153	-0.402	-0.402	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.022	0.020	16.033	-0.210	-0.210	0.000	0.000	0.000	0.000
166	A	166	TYR	0	0.057	0.027	12.796	-1.098	-1.098	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.003	0.000	9.735	-0.631	-0.631	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.020	-0.008	9.608	-2.885	-2.885	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.013	0.013	10.153	1.156	1.156	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.016	-0.018	11.711	-0.362	-0.362	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.004	0.012	15.186	0.473	0.473	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.794	-0.880	18.448	-13.555	-13.555	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.021	-0.006	21.531	0.071	0.071	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.036	-0.020	25.222	0.038	0.038	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.001	0.006	28.724	0.179	0.179	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.044	-0.011	27.814	0.166	0.166	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.005	-0.012	29.089	0.142	0.142	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.020	0.006	26.113	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.012	0.009	23.129	-0.101	-0.101	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.021	-0.029	18.304	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.007	0.005	15.644	-0.963	-0.963	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.024	0.009	11.319	0.071	0.071	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.000	0.012	7.879	0.151	0.151	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.023	-0.011	6.243	0.557	0.557	0.000	0.000	0.000	0.000

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