FMO DATABASE

FMODB ID: YRYL2

Calculation Name: 1SFS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1SFS

Chain ID: A

ChEMBL ID:

UniProt ID: P84136

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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2623495.878972
FMO2-HF: Nuclear repulsion	2540965.420812
FMO2-HF: Total energy	-82530.45816
FMO2-MP2: Total energy	-82775.512378

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
14.833	19.654	3.015	-3.748	-4.09	-0.035

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.918

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	6	TRP	0	0.076	0.026	3.828	-0.963	-0.175	-0.002	-0.234	-0.552	0.000
174	A	177	TYR	0	-0.077	-0.065	2.686	-1.554	-0.443	0.174	-0.503	-0.782	-0.005
175	A	178	GLN	0	-0.041	-0.016	4.701	5.462	5.461	-0.001	-0.010	0.012	0.000
201	A	206	LEU	0	-0.035	-0.013	3.058	-6.826	-6.266	0.115	-0.274	-0.402	-0.002
202	A	207	ALA	0	0.015	0.008	3.385	6.071	6.368	0.009	-0.137	-0.169	-0.001
203	A	208	ASP	-1	-0.820	-0.879	2.528	-63.235	-61.186	2.721	-2.578	-2.193	-0.027
204	A	209	ARG	1	0.986	0.974	4.356	42.274	42.291	-0.001	-0.012	-0.004	0.000
4	A	7	GLY	0	0.025	0.003	6.255	2.880	2.880	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.011	0.019	9.244	-0.501	-0.501	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.832	-0.882	12.248	-20.484	-20.484	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.055	0.018	15.019	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.054	0.035	18.800	0.253	0.253	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.027	0.012	22.067	0.366	0.366	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.010	-0.002	22.127	-0.748	-0.748	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.006	0.005	19.055	0.060	0.060	0.000	0.000	0.000	0.000
12	A	15	THR	0	0.027	0.010	22.258	0.250	0.250	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.801	-0.874	23.494	-13.343	-13.343	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.032	0.010	23.730	-0.729	-0.729	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.027	0.030	20.481	-0.289	-0.289	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.030	0.003	16.938	-0.927	-0.927	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.005	-0.011	19.460	-1.344	-1.344	0.000	0.000	0.000	0.000
18	A	21	CYS	0	-0.010	0.016	18.994	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.038	0.020	14.981	-0.568	-0.568	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.828	0.913	16.623	14.598	14.598	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.105	-0.060	17.619	-0.151	-0.151	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.870	-0.931	19.146	-14.741	-14.741	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.072	-0.035	14.056	-0.686	-0.686	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.019	-0.005	12.665	-1.581	-1.581	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.002	-0.017	12.645	1.251	1.251	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.014	0.024	11.006	-3.168	-3.168	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.815	0.870	8.591	33.476	33.476	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.043	-0.023	6.307	1.472	1.472	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.048	0.001	11.683	-1.247	-1.247	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.029	-0.020	13.976	0.789	0.789	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.761	0.848	15.232	14.544	14.544	0.000	0.000	0.000	0.000
32	A	35	TYR	0	0.063	0.031	19.074	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.054	-0.045	22.013	0.433	0.433	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.052	-0.032	24.235	0.466	0.466	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.843	-0.914	26.643	-10.860	-10.860	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.044	-0.020	27.311	0.271	0.271	0.000	0.000	0.000	0.000
37	A	40	PRO	0	0.055	0.017	29.082	-0.198	-0.198	0.000	0.000	0.000	0.000
38	A	41	ASN	0	-0.045	-0.027	30.688	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.017	0.012	25.127	-0.175	-0.175	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.005	-0.011	23.934	-0.589	-0.589	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.809	-0.877	25.457	-11.134	-11.134	0.000	0.000	0.000	0.000
42	A	45	GLY	0	-0.022	-0.010	24.909	-0.602	-0.602	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.047	-0.019	20.883	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	47	THR	0	0.030	0.004	25.000	0.552	0.552	0.000	0.000	0.000	0.000
45	A	48	ARG	1	0.888	0.931	25.872	10.083	10.083	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.844	-0.922	26.738	-10.621	-10.621	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.794	-0.868	22.425	-13.832	-13.832	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.007	-0.004	21.945	-0.603	-0.603	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.020	-0.016	22.398	-0.539	-0.539	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.879	0.944	23.429	12.187	12.187	0.000	0.000	0.000	0.000
51	A	54	ILE	0	0.003	-0.006	17.756	-0.343	-0.343	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.896	0.938	19.016	14.626	14.626	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.059	-0.015	20.250	0.107	0.107	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.060	-0.046	18.695	0.133	0.133	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.015	0.017	17.332	-0.875	-0.875	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.081	-0.022	13.841	-1.433	-1.433	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.814	0.898	12.430	20.689	20.689	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.038	0.008	14.704	-0.513	-0.513	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.005	0.002	11.327	-0.252	-0.252	0.000	0.000	0.000	0.000
60	A	63	PRO	0	-0.005	0.001	15.240	0.471	0.471	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.023	0.020	16.510	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.015	-0.008	19.740	0.759	0.759	0.000	0.000	0.000	0.000
63	A	66	ASN	0	0.076	0.000	22.734	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.034	0.043	24.525	0.292	0.292	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.123	-0.077	23.587	0.362	0.362	0.000	0.000	0.000	0.000
66	A	69	ARG	1	0.854	0.906	25.734	11.090	11.090	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.763	-0.860	29.031	-10.089	-10.089	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.050	-0.020	25.988	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.048	0.030	27.999	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.044	0.011	31.229	0.206	0.206	0.000	0.000	0.000	0.000
71	A	74	TYR	0	-0.048	-0.051	31.600	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.020	0.000	32.177	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.010	-0.016	32.004	0.099	0.099	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.062	0.043	28.566	-0.221	-0.221	0.000	0.000	0.000	0.000
75	A	78	GLN	0	-0.032	-0.026	28.778	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.025	-0.010	31.116	-0.063	-0.063	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.023	0.024	26.952	-0.092	-0.092	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.027	0.016	26.396	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.915	0.952	27.449	9.049	9.049	0.000	0.000	0.000	0.000
80	A	83	ASN	0	-0.004	-0.005	29.488	0.197	0.197	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.016	0.014	24.230	-0.075	-0.075	0.000	0.000	0.000	0.000
82	A	85	VAL	0	0.015	-0.002	26.058	-0.170	-0.170	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.061	-0.021	27.481	0.118	0.118	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.046	0.013	27.129	0.199	0.199	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.043	0.027	24.362	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.898	0.956	25.887	10.341	10.341	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.955	0.990	28.841	9.655	9.655	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.015	-0.009	24.629	0.195	0.195	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.041	-0.006	26.756	-0.121	-0.121	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.011	0.000	21.055	-0.324	-0.324	0.000	0.000	0.000	0.000
91	A	94	PRO	0	-0.020	0.002	21.688	0.376	0.376	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.959	0.976	22.653	10.434	10.434	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.014	-0.015	20.405	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.833	0.922	17.156	16.087	16.087	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.014	-0.006	13.742	0.555	0.555	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.025	-0.002	17.639	0.109	0.109	0.000	0.000	0.000	0.000
97	A	100	PHE	0	-0.003	-0.011	12.966	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	101	ALA	0	-0.003	0.017	18.480	0.530	0.530	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.043	-0.040	19.554	-1.241	-1.241	0.000	0.000	0.000	0.000
100	A	103	ILE	0	-0.022	-0.007	20.291	0.764	0.764	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.773	-0.869	20.566	-13.457	-13.457	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.843	-0.922	21.037	-12.959	-12.959	0.000	0.000	0.000	0.000
103	A	106	PHE	0	-0.063	-0.041	22.863	0.349	0.349	0.000	0.000	0.000	0.000
104	A	107	PHE	0	-0.028	-0.002	25.281	0.331	0.331	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.035	0.034	27.265	-0.169	-0.169	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.074	-0.062	24.424	-0.261	-0.261	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.797	-0.888	27.693	-9.806	-9.806	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.033	0.002	27.363	-0.335	-0.335	0.000	0.000	0.000	0.000
109	A	112	ALA	0	-0.027	-0.010	28.346	-0.120	-0.120	0.000	0.000	0.000	0.000
110	A	113	TRP	0	0.001	0.013	23.902	-0.244	-0.244	0.000	0.000	0.000	0.000
111	A	114	ILE	0	0.019	0.000	22.876	-0.260	-0.260	0.000	0.000	0.000	0.000
112	A	115	ALA	0	0.017	0.011	25.221	-0.307	-0.307	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.005	0.012	27.582	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	117	TRP	0	-0.049	-0.018	20.781	0.361	0.361	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.002	-0.013	22.219	-0.262	-0.262	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.862	-0.929	24.708	-10.246	-10.246	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.071	-0.049	28.163	0.419	0.419	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.032	0.006	22.554	0.196	0.196	0.000	0.000	0.000	0.000
119	A	122	TYR	0	0.049	0.058	24.255	0.250	0.250	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.012	0.008	26.138	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.124	-0.085	26.660	0.182	0.182	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.009	-0.010	25.578	0.153	0.153	0.000	0.000	0.000	0.000
123	A	126	TYR	0	-0.053	-0.034	22.121	-0.134	-0.134	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.854	0.927	14.676	18.399	18.399	0.000	0.000	0.000	0.000
125	A	128	PRO	0	0.022	0.005	19.738	-0.269	-0.269	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.055	0.025	16.702	-0.809	-0.809	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.043	-0.031	16.282	1.133	1.133	0.000	0.000	0.000	0.000
128	A	131	TYR	0	0.018	0.015	14.427	-0.813	-0.813	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.055	0.031	15.894	1.150	1.150	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.770	-0.873	15.955	-17.989	-17.989	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.105	-0.058	14.769	0.836	0.836	0.000	0.000	0.000	0.000
132	A	135	THR	0	-0.091	-0.063	16.948	0.296	0.296	0.000	0.000	0.000	0.000
133	A	136	LYS	1	0.842	0.917	19.667	13.205	13.205	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.084	0.049	22.196	-0.237	-0.237	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.826	-0.917	24.335	-11.096	-11.096	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.008	-0.008	18.044	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.019	0.008	20.757	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	141	ALA	0	0.012	0.008	21.884	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.033	0.019	25.189	0.129	0.129	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.002	-0.045	18.869	0.019	0.019	0.000	0.000	0.000	0.000
141	A	144	CYS	0	-0.061	-0.036	19.549	0.567	0.567	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.807	-0.879	24.138	-9.757	-9.757	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.003	-0.009	24.886	0.301	0.301	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.048	-0.027	21.554	0.179	0.179	0.000	0.000	0.000	0.000
145	A	148	SER	0	-0.058	-0.022	24.895	0.259	0.259	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.806	0.890	28.048	9.894	9.894	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.013	0.006	27.862	0.133	0.133	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.078	0.040	23.384	-0.675	-0.675	0.000	0.000	0.000	0.000
149	A	152	GLN	0	0.025	0.005	23.285	-1.018	-1.018	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.019	-0.004	21.793	-0.504	-0.504	0.000	0.000	0.000	0.000
151	A	154	ALA	0	0.039	0.022	19.467	-0.660	-0.660	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.065	-0.015	18.355	-0.885	-0.885	0.000	0.000	0.000	0.000
153	A	156	GLN	0	-0.024	-0.027	18.427	-1.135	-1.135	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.021	0.026	18.367	-0.530	-0.530	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.053	-0.016	12.032	-0.845	-0.845	0.000	0.000	0.000	0.000
156	A	159	ILE	0	-0.021	-0.010	13.305	0.613	0.613	0.000	0.000	0.000	0.000
157	A	160	TRP	0	-0.067	-0.043	10.955	-1.718	-1.718	0.000	0.000	0.000	0.000
158	A	161	SER	0	0.009	-0.014	10.900	2.021	2.021	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.029	0.011	11.592	-1.765	-1.765	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.043	0.049	13.457	0.729	0.729	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.028	0.013	11.648	-1.080	-1.080	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.895	0.936	12.483	16.057	16.057	0.000	0.000	0.000	0.000
163	A	166	PRO	0	-0.048	-0.017	11.520	1.012	1.012	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.061	0.042	13.909	1.168	1.168	0.000	0.000	0.000	0.000
165	A	168	THR	0	0.007	0.014	13.136	-1.695	-1.695	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.042	-0.015	10.515	0.286	0.286	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.927	0.957	12.663	17.268	17.268	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.833	-0.904	8.226	-33.234	-33.234	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.035	-0.031	8.243	-4.187	-4.187	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.914	0.956	10.184	20.876	20.876	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.005	0.030	6.319	1.172	1.172	0.000	0.000	0.000	0.000
172	A	175	PRO	0	-0.003	0.014	7.121	-1.616	-1.616	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.931	0.950	5.074	24.251	24.251	0.000	0.000	0.000	0.000
176	A	179	PRO	0	0.013	0.029	6.893	2.602	2.602	0.000	0.000	0.000	0.000
177	A	180	ALA	0	0.011	0.002	9.839	0.832	0.832	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.011	0.000	13.037	-0.851	-0.851	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.043	0.024	14.819	0.761	0.761	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.004	0.006	18.221	-0.521	-0.521	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.008	0.015	18.241	-1.200	-1.200	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.104	0.045	15.560	0.591	0.591	0.000	0.000	0.000	0.000
183	A	187	ASN	0	-0.060	-0.015	12.735	-1.694	-1.694	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.027	0.019	9.819	-0.152	-0.152	0.000	0.000	0.000	0.000
185	A	189	TRP	0	-0.013	-0.006	7.561	-3.157	-3.157	0.000	0.000	0.000	0.000
186	A	190	VAL	0	0.031	0.015	7.042	-3.933	-3.933	0.000	0.000	0.000	0.000
187	A	191	TRP	0	-0.024	-0.014	5.669	-0.431	-0.431	0.000	0.000	0.000	0.000
188	A	192	GLN	0	0.049	0.025	8.067	-1.837	-1.837	0.000	0.000	0.000	0.000
189	A	193	TYR	0	-0.037	-0.017	7.786	0.267	0.267	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.014	-0.013	10.665	1.382	1.382	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.855	0.909	13.630	15.747	15.747	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.865	-0.940	16.637	-14.617	-14.617	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.035	-0.017	16.285	0.343	0.343	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.959	-0.970	18.269	-13.720	-13.720	0.000	0.000	0.000	0.000
195	A	199	VAL	0	-0.059	-0.031	19.248	0.490	0.490	0.000	0.000	0.000	0.000
196	A	201	PRO	0	0.011	0.025	19.871	-0.604	-0.604	0.000	0.000	0.000	0.000
197	A	202	VAL	0	-0.065	-0.039	15.821	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.746	-0.843	14.447	-17.689	-17.689	0.000	0.000	0.000	0.000
199	A	204	THR	0	-0.032	-0.030	10.784	-0.424	-0.424	0.000	0.000	0.000	0.000
200	A	205	ASN	0	-0.059	-0.054	8.363	-0.548	-0.548	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.856	0.901	5.867	33.955	33.955	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.014	0.015	7.788	2.927	2.927	0.000	0.000	0.000	0.000
207	A	212	LEU	0	0.002	-0.008	7.958	2.264	2.264	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.861	-0.916	10.829	-19.886	-19.886	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.051	-0.028	13.085	1.930	1.930	0.000	0.000	0.000	0.000
210	A	215	LEU	0	0.021	0.018	11.575	0.724	0.724	0.000	0.000	0.000	0.000
211	A	216	TYR	-1	-0.774	-0.869	15.048	-17.143	-17.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)