FMO DATABASE

FMODB ID: 24Y7R

Calculation Name: 1Y1X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion | calcium ion

Ligand 3-letter code: SO4 | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1Y1X

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QG08

Base Structure: X-ray

Registration Date: 2025-10-03

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1888666.737039
FMO2-HF: Nuclear repulsion	1816354.403232
FMO2-HF: Total energy	-72312.333807
FMO2-MP2: Total energy	-72522.702342

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:10:PRO)

Summations of interaction energy for fragment #1(A:10:PRO)

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.
-83.112	-69.7	7.247	-7.723	-12.932	-0.07

Interaction energy analysis for fragmet #1(A:10:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.926

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	12	SER	0	0.002	-0.001	2.687	10.021	12.910	0.074	-1.425	-1.538	-0.003
4	A	13	THR	0	-0.005	0.002	2.785	-14.063	-12.326	0.318	-0.884	-1.171	-0.011
5	A	14	GLY	0	0.070	0.056	5.332	3.806	3.841	-0.001	-0.001	-0.031	0.000
45	A	54	SER	0	-0.053	-0.016	2.074	-1.855	-1.981	1.882	-0.708	-1.049	-0.001
46	A	55	SER	0	0.014	-0.011	3.310	5.972	6.564	0.020	-0.191	-0.421	-0.002
47	A	56	ALA	0	-0.017	-0.011	2.485	-24.144	-20.769	1.838	-2.273	-2.939	-0.030
48	A	57	GLY	0	-0.010	-0.008	3.019	6.408	7.823	0.087	-0.599	-0.903	-0.004
49	A	58	VAL	0	-0.018	-0.011	2.829	0.659	2.007	0.401	-0.530	-1.218	-0.006
50	A	59	PRO	0	-0.020	-0.019	2.128	-10.516	-8.305	2.541	-1.326	-3.425	-0.012
51	A	60	PHE	0	0.042	0.038	3.231	7.818	7.754	0.087	0.214	-0.237	-0.001
6	A	15	VAL	0	0.006	-0.017	7.189	1.035	1.035	0.000	0.000	0.000	0.000
7	A	16	TYR	0	0.015	0.007	9.844	2.280	2.280	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.061	0.043	7.443	0.535	0.535	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.016	-0.005	9.446	1.829	1.829	0.000	0.000	0.000	0.000
10	A	19	SER	0	0.028	0.011	12.364	1.006	1.006	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.044	-0.004	10.413	0.543	0.543	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.955	0.960	12.372	16.974	16.974	0.000	0.000	0.000	0.000
13	A	22	HIS	0	-0.049	-0.019	8.472	2.678	2.678	0.000	0.000	0.000	0.000
14	A	23	MET	0	-0.002	0.018	14.045	0.308	0.308	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.016	-0.013	16.645	-0.340	-0.340	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.762	-0.881	17.900	-16.185	-16.185	0.000	0.000	0.000	0.000
17	A	26	ASN	0	-0.076	-0.046	20.093	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	27	GLN	0	-0.010	-0.001	19.681	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.844	-0.922	22.656	-11.185	-11.185	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.029	-0.008	21.482	-0.620	-0.620	0.000	0.000	0.000	0.000
21	A	30	MET	0	0.023	0.002	21.337	-0.724	-0.724	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.881	-0.929	20.341	-13.413	-13.413	0.000	0.000	0.000	0.000
23	A	32	TRP	0	-0.013	-0.034	13.960	-1.229	-1.229	0.000	0.000	0.000	0.000
24	A	33	PHE	0	-0.029	-0.002	16.518	-0.971	-0.971	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.996	0.980	16.852	12.979	12.979	0.000	0.000	0.000	0.000
26	A	35	ALA	0	-0.039	-0.001	13.960	-0.427	-0.427	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.077	-0.042	11.867	-1.846	-1.846	0.000	0.000	0.000	0.000
28	A	37	ASP	-1	-0.785	-0.895	13.065	-16.394	-16.394	0.000	0.000	0.000	0.000
29	A	38	THR	0	-0.068	-0.042	10.926	0.791	0.791	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.888	-0.929	14.055	-16.920	-16.920	0.000	0.000	0.000	0.000
31	A	40	GLY	0	-0.062	-0.016	16.377	0.865	0.865	0.000	0.000	0.000	0.000
32	A	41	SER	0	-0.016	-0.002	18.426	1.027	1.027	0.000	0.000	0.000	0.000
33	A	42	GLY	0	-0.040	-0.026	20.547	0.726	0.726	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.055	-0.037	20.164	0.492	0.492	0.000	0.000	0.000	0.000
35	A	44	ILE	0	-0.063	-0.016	14.364	-0.831	-0.831	0.000	0.000	0.000	0.000
36	A	45	SER	0	0.101	0.036	13.856	-0.371	-0.371	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.026	-0.001	11.709	-1.255	-1.255	0.000	0.000	0.000	0.000
38	A	47	PRO	0	-0.002	-0.022	9.370	-1.926	-1.926	0.000	0.000	0.000	0.000
39	A	48	GLU	0	0.011	0.023	8.610	-2.955	-2.955	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.047	0.023	9.685	-1.640	-1.640	0.000	0.000	0.000	0.000
41	A	50	ASN	0	-0.088	-0.055	5.666	-4.826	-4.826	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.002	0.006	4.931	-5.061	-5.061	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.007	0.004	5.774	-2.759	-2.759	0.000	0.000	0.000	0.000
44	A	53	LEU	0	-0.017	-0.007	7.714	0.799	0.799	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.005	-0.004	6.478	-0.569	-0.569	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.038	0.022	8.728	0.700	0.700	0.000	0.000	0.000	0.000
54	A	63	ALA	0	0.076	0.044	10.219	1.243	1.243	0.000	0.000	0.000	0.000
55	A	64	THR	0	-0.050	-0.050	12.009	0.705	0.705	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.027	-0.019	10.007	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.891	-0.947	12.448	-18.480	-18.480	0.000	0.000	0.000	0.000
58	A	67	LYS	1	0.855	0.940	15.360	15.456	15.456	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.022	-0.024	13.318	0.858	0.858	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.009	0.013	15.581	0.542	0.542	0.000	0.000	0.000	0.000
61	A	70	HIS	0	0.014	0.011	17.422	0.626	0.626	0.000	0.000	0.000	0.000
62	A	71	MET	0	-0.048	-0.016	20.256	0.534	0.534	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.034	-0.022	19.804	0.808	0.808	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.746	-0.859	21.076	-12.437	-12.437	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.726	0.843	22.881	12.320	12.320	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.033	-0.020	26.050	0.215	0.215	0.000	0.000	0.000	0.000
67	A	76	HIS	0	-0.056	-0.019	24.819	0.107	0.107	0.000	0.000	0.000	0.000
68	A	77	SER	0	0.001	0.003	23.440	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	78	GLY	0	-0.034	-0.017	20.527	-0.151	-0.151	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.975	-1.003	17.971	-16.912	-16.912	0.000	0.000	0.000	0.000
71	A	80	ILE	0	-0.045	-0.011	18.161	0.456	0.456	0.000	0.000	0.000	0.000
72	A	81	THR	0	0.045	0.004	20.309	-0.328	-0.328	0.000	0.000	0.000	0.000
73	A	82	PHE	0	-0.028	-0.035	22.458	-0.106	-0.106	0.000	0.000	0.000	0.000
74	A	83	ASP	-1	-0.873	-0.919	23.622	-11.352	-11.352	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.766	-0.880	23.059	-12.403	-12.403	0.000	0.000	0.000	0.000
76	A	85	PHE	0	-0.011	-0.013	16.341	-0.417	-0.417	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.965	0.994	20.853	10.200	10.200	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.881	-0.944	22.776	-11.639	-11.639	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.021	0.025	16.511	-0.317	-0.317	0.000	0.000	0.000	0.000
80	A	89	HIS	1	0.872	0.937	17.592	14.557	14.557	0.000	0.000	0.000	0.000
81	A	90	HIS	0	-0.025	-0.029	18.674	-0.322	-0.322	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.026	0.019	18.939	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	92	ILE	0	0.042	0.028	13.687	-0.322	-0.322	0.000	0.000	0.000	0.000
84	A	93	LEU	0	-0.024	-0.009	16.238	-0.618	-0.618	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.064	-0.039	18.107	0.110	0.110	0.000	0.000	0.000	0.000
86	A	95	MET	0	0.001	0.014	15.846	0.097	0.097	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.775	0.896	12.747	19.467	19.467	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.891	-0.938	15.537	-13.505	-13.505	0.000	0.000	0.000	0.000
89	A	98	GLY	0	-0.023	-0.022	19.011	0.296	0.296	0.000	0.000	0.000	0.000
90	A	99	PHE	0	-0.012	-0.009	13.817	0.169	0.169	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.804	0.885	16.127	16.274	16.274	0.000	0.000	0.000	0.000
92	A	101	LYS	1	0.910	0.969	17.463	12.371	12.371	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.801	0.893	19.601	13.222	13.222	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.705	-0.849	15.061	-18.855	-18.855	0.000	0.000	0.000	0.000
95	A	104	SER	0	-0.070	-0.058	18.424	0.207	0.207	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.071	-0.028	17.543	0.697	0.697	0.000	0.000	0.000	0.000
97	A	106	GLY	0	-0.058	-0.020	15.663	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	107	ASP	-1	-0.925	-0.968	13.490	-20.655	-20.655	0.000	0.000	0.000	0.000
99	A	108	GLY	0	-0.048	-0.019	10.907	-2.087	-2.087	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.722	0.834	11.210	21.022	21.022	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.017	0.034	14.639	0.786	0.786	0.000	0.000	0.000	0.000
102	A	111	ASP	-1	-0.781	-0.897	18.156	-13.294	-13.294	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.005	-0.018	20.871	0.476	0.476	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.007	-0.010	23.605	0.527	0.527	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.739	-0.833	20.363	-14.485	-14.485	0.000	0.000	0.000	0.000
106	A	115	VAL	0	-0.008	-0.011	20.215	0.114	0.114	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.792	0.854	22.928	11.426	11.426	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.014	0.006	25.803	0.348	0.348	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.046	-0.014	22.584	0.300	0.300	0.000	0.000	0.000	0.000
110	A	119	LEU	0	-0.011	0.003	24.559	0.188	0.188	0.000	0.000	0.000	0.000
111	A	120	LEU	0	0.031	0.015	26.559	0.321	0.321	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.040	-0.025	27.567	0.346	0.346	0.000	0.000	0.000	0.000
113	A	122	SER	0	-0.081	-0.037	28.621	0.209	0.209	0.000	0.000	0.000	0.000
114	A	123	GLY	0	0.004	0.007	30.283	0.215	0.215	0.000	0.000	0.000	0.000
115	A	124	TYR	0	-0.021	-0.008	31.822	0.220	0.220	0.000	0.000	0.000	0.000
116	A	125	GLN	0	0.012	0.009	32.607	-0.174	-0.174	0.000	0.000	0.000	0.000
117	A	126	VAL	0	0.013	0.000	29.965	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.020	0.019	33.077	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.702	-0.826	30.002	-10.753	-10.753	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.001	-0.005	30.744	-0.509	-0.509	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.023	0.003	30.243	-0.200	-0.200	0.000	0.000	0.000	0.000
122	A	131	PHE	0	0.007	0.005	24.383	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	132	GLN	0	-0.024	-0.021	26.252	-0.729	-0.729	0.000	0.000	0.000	0.000
124	A	133	ALA	0	-0.041	-0.016	26.123	-0.426	-0.426	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.011	-0.003	24.566	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	135	MET	0	0.029	0.021	20.176	-0.659	-0.659	0.000	0.000	0.000	0.000
127	A	136	ARG	1	0.923	0.961	21.225	10.928	10.928	0.000	0.000	0.000	0.000
128	A	137	LYS	1	0.884	0.949	22.184	12.194	12.194	0.000	0.000	0.000	0.000
129	A	138	PHE	0	0.041	0.012	18.745	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	139	ASP	-1	-0.759	-0.876	16.802	-18.230	-18.230	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.740	0.851	11.944	21.819	21.819	0.000	0.000	0.000	0.000
132	A	141	GLN	0	0.010	0.011	9.417	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.881	0.947	14.546	14.522	14.522	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.916	0.948	10.478	23.972	23.972	0.000	0.000	0.000	0.000
135	A	144	GLY	0	-0.001	0.011	17.468	0.220	0.220	0.000	0.000	0.000	0.000
136	A	145	SER	0	-0.026	-0.014	16.724	0.065	0.065	0.000	0.000	0.000	0.000
137	A	146	LEU	0	-0.047	-0.001	15.848	-0.601	-0.601	0.000	0.000	0.000	0.000
138	A	147	GLY	0	0.039	0.013	11.726	-0.264	-0.264	0.000	0.000	0.000	0.000
139	A	148	PHE	0	0.034	0.000	9.078	1.430	1.430	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.787	-0.902	9.680	-26.125	-26.125	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.802	-0.890	11.672	-20.238	-20.238	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.005	-0.002	14.573	1.439	1.439	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.034	0.024	13.210	1.177	1.177	0.000	0.000	0.000	0.000
144	A	153	GLU	-1	-0.818	-0.889	15.259	-16.936	-16.936	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.030	-0.006	17.591	1.041	1.041	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.028	-0.028	18.709	1.042	1.042	0.000	0.000	0.000	0.000
147	A	156	ILE	0	-0.007	-0.008	17.409	0.769	0.769	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.000	0.003	21.254	0.740	0.740	0.000	0.000	0.000	0.000
149	A	158	VAL	0	0.037	0.001	23.550	0.637	0.637	0.000	0.000	0.000	0.000
150	A	159	CYS	0	-0.070	-0.015	24.107	0.690	0.690	0.000	0.000	0.000	0.000
151	A	160	ARG	1	0.897	0.944	23.615	12.829	12.829	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.009	0.005	27.605	0.459	0.459	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.884	0.935	25.783	11.480	11.480	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.003	0.002	28.280	0.434	0.434	0.000	0.000	0.000	0.000
155	A	164	VAL	0	0.012	0.014	31.687	0.339	0.339	0.000	0.000	0.000	0.000
156	A	165	PHE	0	-0.027	-0.018	33.521	0.288	0.288	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.010	-0.014	34.723	0.282	0.282	0.000	0.000	0.000	0.000
158	A	167	PHE	0	-0.026	0.010	36.230	0.230	0.230	0.000	0.000	0.000	0.000
159	A	168	TYR	0	0.026	-0.002	37.686	0.333	0.333	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.781	-0.853	39.387	-7.346	-7.346	0.000	0.000	0.000	0.000
161	A	170	ARG	1	0.854	0.911	41.103	7.265	7.265	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.932	-0.963	43.648	-6.433	-6.433	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.842	0.927	37.549	7.945	7.945	0.000	0.000	0.000	0.000
164	A	173	THR	0	0.000	-0.019	42.134	0.014	0.014	0.000	0.000	0.000	0.000
165	A	174	GLY	0	-0.010	-0.006	39.841	0.038	0.038	0.000	0.000	0.000	0.000
166	A	175	GLN	0	-0.091	-0.048	40.359	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.017	0.014	38.279	0.005	0.005	0.000	0.000	0.000	0.000
168	A	177	THR	0	-0.027	-0.023	41.532	0.122	0.122	0.000	0.000	0.000	0.000
169	A	178	PHE	0	-0.001	0.002	37.481	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	179	THR	0	0.040	0.039	43.075	0.070	0.070	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.027	-0.005	39.539	-0.159	-0.159	0.000	0.000	0.000	0.000
172	A	181	ASP	-1	-0.897	-0.948	40.631	-7.546	-7.546	0.000	0.000	0.000	0.000
173	A	182	THR	0	0.057	0.016	40.056	-0.205	-0.205	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.014	0.009	35.813	-0.223	-0.223	0.000	0.000	0.000	0.000
175	A	184	ILE	0	-0.007	0.005	35.766	-0.318	-0.318	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.028	0.016	35.207	-0.265	-0.265	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.016	0.002	34.717	-0.218	-0.218	0.000	0.000	0.000	0.000
178	A	187	SER	0	-0.036	-0.043	32.193	-0.350	-0.350	0.000	0.000	0.000	0.000
179	A	188	VAL	0	-0.029	-0.020	30.637	-0.401	-0.401	0.000	0.000	0.000	0.000
180	A	189	SER	0	-0.035	-0.010	29.971	-0.235	-0.235	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.063	-0.042	27.037	-0.299	-0.299	0.000	0.000	0.000	0.000
182	A	191	LEU	-1	-0.856	-0.889	23.924	-13.242	-13.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:PRO)