FMO DATABASE

FMODB ID: YR3V2

Calculation Name: 5A9D-A-Xray547

Preferred Name: Solute carrier family 15 member 1

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5A9D

Chain ID: A

ChEMBL ID: CHEMBL2073714

UniProt ID: Q9JIP7

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1887961.336144
FMO2-HF: Nuclear repulsion	1814099.144959
FMO2-HF: Total energy	-73862.191186
FMO2-MP2: Total energy	-74075.675338

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:391:GLY)

Summations of interaction energy for fragment #1(A:391:GLY)

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.
-35.328	-35.816	2.054	1.722	-3.288	-0.031

Interaction energy analysis for fragmet #1(A:391:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / 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	393	ASN	0	0.071	0.013	2.703	10.881	7.752	0.531	3.501	-0.903	-0.013
4	A	394	GLN	0	-0.038	-0.011	2.444	-5.135	-2.999	1.528	-1.607	-2.057	-0.018
5	A	395	VAL	0	0.042	0.027	4.266	-3.750	-3.821	-0.001	-0.014	0.086	0.000
68	A	458	GLY	0	-0.022	-0.010	4.671	1.425	1.476	-0.001	-0.032	-0.018	0.000
69	A	459	HIS	1	0.830	0.912	5.673	31.709	31.724	-0.001	-0.006	-0.008	0.000
89	A	479	ASN	0	-0.057	-0.033	3.549	9.237	9.611	-0.001	-0.111	-0.262	0.000
90	A	480	GLN	0	-0.020	-0.010	4.479	1.530	1.666	-0.001	-0.009	-0.126	0.000
6	A	396	GLN	0	0.009	0.014	5.061	4.382	4.382	0.000	0.000	0.000	0.000
7	A	397	ILE	0	0.016	-0.005	8.565	1.877	1.877	0.000	0.000	0.000	0.000
8	A	398	LYS	1	0.880	0.975	12.392	18.069	18.069	0.000	0.000	0.000	0.000
9	A	399	VAL	0	0.003	0.004	15.168	0.321	0.321	0.000	0.000	0.000	0.000
10	A	400	LEU	0	0.007	-0.009	18.708	0.151	0.151	0.000	0.000	0.000	0.000
11	A	401	ASN	0	-0.037	-0.016	21.919	0.269	0.269	0.000	0.000	0.000	0.000
12	A	402	ILE	0	0.000	-0.018	25.373	0.200	0.200	0.000	0.000	0.000	0.000
13	A	403	GLY	0	0.043	0.011	28.032	0.383	0.383	0.000	0.000	0.000	0.000
14	A	404	ASN	0	-0.066	-0.038	30.579	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	405	ASN	0	0.008	0.000	32.142	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	406	ASN	0	0.054	0.033	29.817	-0.380	-0.380	0.000	0.000	0.000	0.000
17	A	407	MET	0	-0.049	0.014	26.685	0.321	0.321	0.000	0.000	0.000	0.000
18	A	408	THR	0	-0.001	0.012	24.465	-0.233	-0.233	0.000	0.000	0.000	0.000
19	A	409	VAL	0	0.005	0.014	19.434	0.259	0.259	0.000	0.000	0.000	0.000
20	A	410	HIS	0	0.005	0.001	21.319	-0.440	-0.440	0.000	0.000	0.000	0.000
21	A	411	PHE	0	0.041	0.009	15.453	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	412	PRO	0	-0.019	-0.014	15.439	0.791	0.791	0.000	0.000	0.000	0.000
23	A	413	GLY	0	0.010	0.017	16.306	-1.013	-1.013	0.000	0.000	0.000	0.000
24	A	414	ASN	0	-0.042	-0.025	16.470	-0.358	-0.358	0.000	0.000	0.000	0.000
25	A	415	SER	0	0.016	-0.001	19.263	-0.434	-0.434	0.000	0.000	0.000	0.000
26	A	416	VAL	0	-0.012	-0.006	18.473	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	417	THR	0	-0.040	-0.028	21.628	0.149	0.149	0.000	0.000	0.000	0.000
28	A	418	LEU	0	-0.012	0.002	21.199	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	419	ALA	0	0.047	0.023	25.473	0.365	0.365	0.000	0.000	0.000	0.000
30	A	420	GLN	0	0.023	0.023	27.772	-0.568	-0.568	0.000	0.000	0.000	0.000
31	A	421	MET	0	-0.043	-0.013	28.227	0.001	0.001	0.000	0.000	0.000	0.000
32	A	422	SER	0	-0.026	-0.013	25.673	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	423	GLN	0	0.042	-0.001	20.313	-0.424	-0.424	0.000	0.000	0.000	0.000
34	A	424	THR	0	-0.003	-0.010	16.324	0.516	0.516	0.000	0.000	0.000	0.000
35	A	425	ASP	-1	-0.895	-0.948	18.040	-16.973	-16.973	0.000	0.000	0.000	0.000
36	A	426	THR	0	-0.036	-0.013	13.418	-0.912	-0.912	0.000	0.000	0.000	0.000
37	A	427	PHE	0	-0.036	-0.022	10.500	0.742	0.742	0.000	0.000	0.000	0.000
38	A	428	MET	0	0.004	0.020	10.843	-1.183	-1.183	0.000	0.000	0.000	0.000
39	A	429	THR	0	-0.017	-0.016	5.418	-3.223	-3.223	0.000	0.000	0.000	0.000
40	A	430	PHE	0	0.036	0.018	8.117	1.184	1.184	0.000	0.000	0.000	0.000
41	A	431	ASP	-1	-0.837	-0.905	6.236	-43.895	-43.895	0.000	0.000	0.000	0.000
42	A	432	ILE	0	0.017	-0.005	7.329	2.980	2.980	0.000	0.000	0.000	0.000
43	A	433	ASP	-1	-0.886	-0.944	9.296	-24.211	-24.211	0.000	0.000	0.000	0.000
44	A	434	LYS	1	0.865	0.917	9.957	29.022	29.022	0.000	0.000	0.000	0.000
45	A	435	LEU	0	-0.022	0.008	11.359	1.308	1.308	0.000	0.000	0.000	0.000
46	A	436	THR	0	0.009	-0.003	13.402	0.867	0.867	0.000	0.000	0.000	0.000
47	A	437	SER	0	-0.045	-0.016	16.701	0.983	0.983	0.000	0.000	0.000	0.000
48	A	438	ILE	0	0.050	0.025	15.297	-0.585	-0.585	0.000	0.000	0.000	0.000
49	A	439	ASN	0	-0.005	0.015	19.462	0.796	0.796	0.000	0.000	0.000	0.000
50	A	440	ILE	0	0.027	0.014	21.987	-0.336	-0.336	0.000	0.000	0.000	0.000
51	A	441	SER	0	0.035	0.023	25.015	0.387	0.387	0.000	0.000	0.000	0.000
52	A	442	SER	0	0.008	0.005	28.264	-0.230	-0.230	0.000	0.000	0.000	0.000
53	A	443	SER	0	-0.020	-0.022	30.758	0.284	0.284	0.000	0.000	0.000	0.000
54	A	444	GLY	0	-0.008	-0.007	33.035	0.127	0.127	0.000	0.000	0.000	0.000
55	A	445	SER	0	-0.024	-0.015	33.690	0.309	0.309	0.000	0.000	0.000	0.000
56	A	446	PRO	0	0.028	0.004	33.909	-0.246	-0.246	0.000	0.000	0.000	0.000
57	A	447	GLY	0	-0.009	0.016	33.406	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	448	VAL	0	-0.020	0.000	27.482	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	449	THR	0	-0.029	-0.024	25.977	0.314	0.314	0.000	0.000	0.000	0.000
60	A	450	THR	0	-0.014	-0.014	22.681	-0.214	-0.214	0.000	0.000	0.000	0.000
61	A	451	VAL	0	-0.050	-0.030	19.042	0.342	0.342	0.000	0.000	0.000	0.000
62	A	452	ALA	0	0.003	0.004	20.789	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	453	HIS	0	-0.016	-0.020	15.973	-0.769	-0.769	0.000	0.000	0.000	0.000
64	A	454	ASP	-1	-0.935	-0.970	16.690	-17.174	-17.174	0.000	0.000	0.000	0.000
65	A	455	PHE	0	0.004	-0.004	11.920	-0.516	-0.516	0.000	0.000	0.000	0.000
66	A	456	GLU	-1	-0.871	-0.924	10.950	-23.114	-23.114	0.000	0.000	0.000	0.000
67	A	457	GLN	0	0.021	0.003	6.074	-5.121	-5.121	0.000	0.000	0.000	0.000
70	A	460	ARG	1	0.916	0.973	8.685	29.826	29.826	0.000	0.000	0.000	0.000
71	A	461	HIS	0	0.024	0.010	10.427	2.750	2.750	0.000	0.000	0.000	0.000
72	A	462	THR	0	-0.037	-0.033	13.738	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	463	LEU	0	-0.002	-0.002	16.863	0.676	0.676	0.000	0.000	0.000	0.000
74	A	464	LEU	0	0.001	0.000	18.705	0.457	0.457	0.000	0.000	0.000	0.000
75	A	465	VAL	0	0.009	-0.005	22.256	0.065	0.065	0.000	0.000	0.000	0.000
76	A	466	TRP	0	0.039	0.006	24.838	0.107	0.107	0.000	0.000	0.000	0.000
77	A	467	ASN	0	0.019	0.036	28.672	-0.194	-0.194	0.000	0.000	0.000	0.000
78	A	468	PRO	0	-0.036	-0.017	31.815	0.108	0.108	0.000	0.000	0.000	0.000
79	A	469	SER	0	0.013	-0.035	28.574	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	470	GLN	0	-0.020	0.005	28.287	-0.183	-0.183	0.000	0.000	0.000	0.000
81	A	471	TYR	0	0.040	0.008	22.029	-0.430	-0.430	0.000	0.000	0.000	0.000
82	A	472	ARG	1	0.937	0.965	22.479	12.845	12.845	0.000	0.000	0.000	0.000
83	A	473	VAL	0	0.028	0.038	16.589	-0.218	-0.218	0.000	0.000	0.000	0.000
84	A	474	VAL	0	-0.034	-0.009	18.387	0.774	0.774	0.000	0.000	0.000	0.000
85	A	475	LYS	1	0.893	0.931	15.152	18.330	18.330	0.000	0.000	0.000	0.000
86	A	476	ASP	-1	-0.806	-0.890	13.602	-18.626	-18.626	0.000	0.000	0.000	0.000
87	A	477	GLY	0	0.020	0.013	13.117	-0.533	-0.533	0.000	0.000	0.000	0.000
88	A	478	LEU	0	-0.001	-0.010	8.498	-1.549	-1.549	0.000	0.000	0.000	0.000
91	A	481	LYS	1	0.955	0.976	7.216	21.824	21.824	0.000	0.000	0.000	0.000
92	A	482	PRO	0	0.020	0.022	10.078	-1.424	-1.424	0.000	0.000	0.000	0.000
93	A	483	GLU	-1	-0.938	-0.969	10.195	-25.538	-25.538	0.000	0.000	0.000	0.000
94	A	484	LYS	1	0.895	0.925	13.019	16.453	16.453	0.000	0.000	0.000	0.000
95	A	485	GLY	0	0.069	0.022	16.853	0.334	0.334	0.000	0.000	0.000	0.000
96	A	486	GLU	-1	-0.919	-0.954	10.687	-28.995	-28.995	0.000	0.000	0.000	0.000
97	A	487	ASN	0	-0.006	-0.015	15.028	1.419	1.419	0.000	0.000	0.000	0.000
98	A	488	GLY	0	-0.008	0.003	14.686	-1.594	-1.594	0.000	0.000	0.000	0.000
99	A	489	ILE	0	0.043	0.012	14.466	1.266	1.266	0.000	0.000	0.000	0.000
100	A	490	ARG	1	0.821	0.915	14.677	13.162	13.162	0.000	0.000	0.000	0.000
101	A	491	PHE	0	0.047	0.021	14.828	0.879	0.879	0.000	0.000	0.000	0.000
102	A	492	VAL	0	0.007	-0.001	18.631	-0.117	-0.117	0.000	0.000	0.000	0.000
103	A	493	ASN	0	-0.025	-0.007	21.838	0.545	0.545	0.000	0.000	0.000	0.000
104	A	494	THR	0	-0.037	-0.042	23.574	0.443	0.443	0.000	0.000	0.000	0.000
105	A	495	LEU	0	-0.009	0.002	24.886	0.600	0.600	0.000	0.000	0.000	0.000
106	A	496	ASN	0	-0.036	-0.029	27.122	-0.324	-0.324	0.000	0.000	0.000	0.000
107	A	497	GLU	-1	-0.849	-0.902	25.517	-11.021	-11.021	0.000	0.000	0.000	0.000
108	A	498	MET	0	-0.004	0.001	20.700	-0.321	-0.321	0.000	0.000	0.000	0.000
109	A	499	VAL	0	-0.029	0.006	19.326	0.299	0.299	0.000	0.000	0.000	0.000
110	A	500	THR	0	0.025	0.017	14.310	-0.790	-0.790	0.000	0.000	0.000	0.000
111	A	501	ILE	0	-0.012	0.007	14.710	0.653	0.653	0.000	0.000	0.000	0.000
112	A	502	LYS	1	0.941	0.975	11.463	21.005	21.005	0.000	0.000	0.000	0.000
113	A	503	MET	0	0.067	0.042	10.914	1.483	1.483	0.000	0.000	0.000	0.000
114	A	504	SER	0	-0.006	0.004	9.731	-2.051	-2.051	0.000	0.000	0.000	0.000
115	A	505	GLY	0	-0.023	-0.008	6.614	-2.174	-2.174	0.000	0.000	0.000	0.000
116	A	506	LYS	1	0.813	0.908	5.293	30.576	30.576	0.000	0.000	0.000	0.000
117	A	507	VAL	0	0.005	0.001	7.052	3.712	3.712	0.000	0.000	0.000	0.000
118	A	508	TYR	0	-0.033	-0.024	9.653	-2.179	-2.179	0.000	0.000	0.000	0.000
119	A	509	GLU	-1	-0.897	-0.969	12.150	-22.011	-22.011	0.000	0.000	0.000	0.000
120	A	510	ASN	0	0.000	-0.011	14.028	0.584	0.584	0.000	0.000	0.000	0.000
121	A	511	VAL	0	0.023	0.019	16.665	0.466	0.466	0.000	0.000	0.000	0.000
122	A	512	THR	0	0.039	0.011	18.894	0.537	0.537	0.000	0.000	0.000	0.000
123	A	513	SER	0	-0.003	-0.016	22.446	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	514	HIS	0	-0.049	-0.022	25.774	0.048	0.048	0.000	0.000	0.000	0.000
125	A	515	ASN	0	0.001	0.017	21.641	0.326	0.326	0.000	0.000	0.000	0.000
126	A	516	ALA	0	-0.004	-0.009	20.828	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	517	SER	0	-0.017	-0.009	15.408	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	518	GLY	0	0.014	0.006	15.015	0.664	0.664	0.000	0.000	0.000	0.000
129	A	519	TYR	0	-0.043	-0.045	14.697	-0.540	-0.540	0.000	0.000	0.000	0.000
130	A	520	GLN	0	-0.091	-0.055	7.912	-6.278	-6.278	0.000	0.000	0.000	0.000
131	A	521	PHE	0	0.041	0.033	10.198	1.783	1.783	0.000	0.000	0.000	0.000
132	A	522	PHE	0	0.023	0.009	9.128	-4.155	-4.155	0.000	0.000	0.000	0.000
133	A	523	PRO	0	0.046	0.023	11.090	1.800	1.800	0.000	0.000	0.000	0.000
134	A	524	SER	0	0.009	-0.001	14.356	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	525	GLY	0	-0.014	0.016	17.370	-0.624	-0.624	0.000	0.000	0.000	0.000
136	A	526	GLU	-1	-0.842	-0.906	18.632	-13.805	-13.805	0.000	0.000	0.000	0.000
137	A	527	LYS	1	0.811	0.906	13.753	18.601	18.601	0.000	0.000	0.000	0.000
138	A	528	GLN	0	0.025	0.008	16.324	1.214	1.214	0.000	0.000	0.000	0.000
139	A	529	TYR	0	-0.023	-0.040	14.875	-1.577	-1.577	0.000	0.000	0.000	0.000
140	A	530	THR	0	0.004	0.024	15.439	0.542	0.542	0.000	0.000	0.000	0.000
141	A	531	ILE	0	-0.010	-0.009	16.551	-0.915	-0.915	0.000	0.000	0.000	0.000
142	A	532	ASN	0	-0.027	-0.019	18.112	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	533	THR	0	0.005	-0.027	20.091	-0.250	-0.250	0.000	0.000	0.000	0.000
144	A	534	THR	0	0.012	0.003	22.788	0.039	0.039	0.000	0.000	0.000	0.000
145	A	535	ALA	0	-0.020	0.005	26.049	0.463	0.463	0.000	0.000	0.000	0.000
146	A	536	VAL	0	-0.041	-0.026	26.365	0.398	0.398	0.000	0.000	0.000	0.000
147	A	537	ALA	0	0.050	0.028	28.768	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	538	PRO	0	0.000	-0.013	27.318	-0.201	-0.201	0.000	0.000	0.000	0.000
149	A	539	THR	0	-0.011	-0.008	27.791	-0.213	-0.213	0.000	0.000	0.000	0.000
150	A	540	CYS	0	-0.065	-0.018	27.934	0.016	0.016	0.000	0.000	0.000	0.000
151	A	541	LEU	0	0.003	0.016	24.315	-0.260	-0.260	0.000	0.000	0.000	0.000
152	A	542	THR	0	0.025	0.009	21.013	0.049	0.049	0.000	0.000	0.000	0.000
153	A	543	ASP	-1	-0.934	-0.967	20.216	-15.149	-15.149	0.000	0.000	0.000	0.000
154	A	544	PHE	0	-0.005	-0.015	19.914	0.782	0.782	0.000	0.000	0.000	0.000
155	A	545	LYS	1	0.814	0.881	19.535	12.198	12.198	0.000	0.000	0.000	0.000
156	A	546	SER	0	-0.015	-0.007	18.431	0.116	0.116	0.000	0.000	0.000	0.000
157	A	547	SER	0	-0.021	-0.040	20.482	0.269	0.269	0.000	0.000	0.000	0.000
158	A	548	ASN	0	-0.038	-0.030	21.062	-1.204	-1.204	0.000	0.000	0.000	0.000
159	A	549	LEU	0	-0.022	0.007	16.079	0.168	0.168	0.000	0.000	0.000	0.000
160	A	550	ASP	-1	-0.781	-0.887	20.361	-12.872	-12.872	0.000	0.000	0.000	0.000
161	A	551	PHE	0	-0.015	0.009	20.073	-0.975	-0.975	0.000	0.000	0.000	0.000
162	A	552	GLY	0	-0.047	-0.023	18.680	0.619	0.619	0.000	0.000	0.000	0.000
163	A	553	SER	0	0.012	0.019	19.695	0.543	0.543	0.000	0.000	0.000	0.000
164	A	554	ALA	0	-0.027	-0.025	19.079	-1.182	-1.182	0.000	0.000	0.000	0.000
165	A	555	TYR	0	0.030	0.024	19.011	0.470	0.470	0.000	0.000	0.000	0.000
166	A	556	THR	0	-0.013	-0.025	19.377	-1.013	-1.013	0.000	0.000	0.000	0.000
167	A	557	TYR	0	-0.033	-0.034	18.832	0.379	0.379	0.000	0.000	0.000	0.000
168	A	558	VAL	0	0.003	-0.005	21.443	-0.357	-0.357	0.000	0.000	0.000	0.000
169	A	559	ILE	0	0.014	0.014	19.598	0.349	0.349	0.000	0.000	0.000	0.000
170	A	560	ARG	1	0.848	0.923	24.193	10.302	10.302	0.000	0.000	0.000	0.000
171	A	561	ARG	1	0.857	0.922	27.578	9.874	9.874	0.000	0.000	0.000	0.000
172	A	562	ALA	0	0.022	0.028	30.224	0.126	0.126	0.000	0.000	0.000	0.000
173	A	563	SER	0	-0.018	-0.026	31.715	0.216	0.216	0.000	0.000	0.000	0.000
174	A	564	ASP	-1	-0.842	-0.916	32.728	-9.411	-9.411	0.000	0.000	0.000	0.000
175	A	565	GLY	0	0.004	0.013	33.847	0.102	0.102	0.000	0.000	0.000	0.000
176	A	567	LEU	0	0.004	-0.004	23.406	0.019	0.019	0.000	0.000	0.000	0.000
177	A	568	GLU	-1	-0.832	-0.912	27.148	-9.922	-9.922	0.000	0.000	0.000	0.000
178	A	569	VAL	0	-0.026	-0.015	21.693	-0.375	-0.375	0.000	0.000	0.000	0.000
179	A	570	LYS	1	0.918	0.980	25.016	10.494	10.494	0.000	0.000	0.000	0.000
180	A	571	GLU	-1	-0.767	-0.843	22.889	-14.057	-14.057	0.000	0.000	0.000	0.000
181	A	572	PHE	0	-0.047	-0.036	24.201	0.855	0.855	0.000	0.000	0.000	0.000
182	A	573	GLU	-1	-0.895	-0.942	23.791	-12.855	-12.855	0.000	0.000	0.000	0.000
183	A	574	ASP	-1	-0.820	-0.862	21.921	-13.806	-13.806	0.000	0.000	0.000	0.000
184	A	575	ILE	0	0.017	-0.005	24.174	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	576	PRO	0	-0.001	-0.004	20.927	-0.316	-0.316	0.000	0.000	0.000	0.000
186	A	577	PRO	0	-0.032	-0.001	18.093	0.408	0.408	0.000	0.000	0.000	0.000
187	A	578	ASN	0	-0.021	-0.019	19.292	-0.664	-0.664	0.000	0.000	0.000	0.000
188	A	579	THR	-1	-0.978	-0.980	16.453	-17.760	-17.760	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:391:GLY)