FMO DATABASE

FMODB ID: 55Z3Z

Calculation Name: 1FPZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: sulfate ion

Ligand 3-letter code: SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FPZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q16667

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1890061.995349
FMO2-HF: Nuclear repulsion	1819098.190225
FMO2-HF: Total energy	-70963.805124
FMO2-MP2: Total energy	-71164.733373

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:25:THR)

Summations of interaction energy for fragment #1(A:25:THR)

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.
99.456	103.402	1.692	-2.239	-3.397	-0.019

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.914

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	27	ILE	0	0.021	0.018	2.650	-10.214	-7.417	0.658	-1.696	-1.758	-0.016
4	A	28	HIS	0	0.013	0.025	4.923	1.065	1.147	-0.001	-0.006	-0.074	0.000
34	A	58	ARG	1	0.873	0.945	2.755	44.883	45.691	1.036	-0.429	-1.415	-0.003
38	A	62	LYS	1	0.903	0.965	4.026	59.192	59.451	-0.001	-0.108	-0.150	0.000
5	A	29	ILE	0	-0.003	0.009	7.399	1.062	1.062	0.000	0.000	0.000	0.000
6	A	30	SER	0	-0.047	-0.018	11.078	0.424	0.424	0.000	0.000	0.000	0.000
7	A	31	TRP	0	0.033	0.002	13.409	0.934	0.934	0.000	0.000	0.000	0.000
8	A	32	LEU	0	0.043	0.027	16.851	0.326	0.326	0.000	0.000	0.000	0.000
9	A	33	SER	0	0.015	0.017	20.087	0.399	0.399	0.000	0.000	0.000	0.000
10	A	34	LEU	0	0.009	-0.005	23.123	0.223	0.223	0.000	0.000	0.000	0.000
11	A	35	SER	0	0.020	0.014	26.107	0.515	0.515	0.000	0.000	0.000	0.000
12	A	36	ARG	1	0.891	0.939	25.329	11.285	11.285	0.000	0.000	0.000	0.000
13	A	37	VAL	0	-0.030	-0.009	29.430	0.259	0.259	0.000	0.000	0.000	0.000
14	A	38	ASN	0	-0.013	0.007	31.183	0.086	0.086	0.000	0.000	0.000	0.000
15	A	39	CYS	0	-0.030	-0.003	27.827	0.083	0.083	0.000	0.000	0.000	0.000
16	A	40	SER	0	0.032	0.007	28.108	-0.244	-0.244	0.000	0.000	0.000	0.000
17	A	41	GLN	0	0.010	0.002	24.403	-0.550	-0.550	0.000	0.000	0.000	0.000
18	A	42	PHE	0	0.016	-0.005	19.904	0.088	0.088	0.000	0.000	0.000	0.000
19	A	43	LEU	0	0.001	0.011	19.791	-0.215	-0.215	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.003	0.005	15.709	-0.330	-0.330	0.000	0.000	0.000	0.000
21	A	45	LEU	0	0.042	0.012	15.053	0.393	0.393	0.000	0.000	0.000	0.000
22	A	46	CYS	0	-0.041	-0.025	9.778	-0.911	-0.911	0.000	0.000	0.000	0.000
23	A	47	ALA	0	-0.022	-0.003	9.110	1.531	1.531	0.000	0.000	0.000	0.000
24	A	48	LEU	0	-0.010	-0.006	10.059	-0.866	-0.866	0.000	0.000	0.000	0.000
25	A	49	PRO	0	0.055	0.035	8.502	-2.253	-2.253	0.000	0.000	0.000	0.000
26	A	50	GLY	0	-0.010	-0.029	8.302	2.193	2.193	0.000	0.000	0.000	0.000
27	A	51	CYS	0	-0.070	-0.021	9.546	1.590	1.590	0.000	0.000	0.000	0.000
28	A	52	LYS	1	0.888	0.948	9.252	22.923	22.923	0.000	0.000	0.000	0.000
29	A	53	PHE	0	0.012	-0.009	11.388	2.277	2.277	0.000	0.000	0.000	0.000
30	A	54	LYS	1	0.947	0.970	12.559	15.409	15.409	0.000	0.000	0.000	0.000
31	A	55	ASP	-1	-0.826	-0.892	10.126	-23.865	-23.865	0.000	0.000	0.000	0.000
32	A	56	VAL	0	-0.055	-0.034	7.341	-3.188	-3.188	0.000	0.000	0.000	0.000
33	A	57	ARG	1	0.915	0.955	7.232	26.242	26.242	0.000	0.000	0.000	0.000
35	A	59	ASN	0	0.002	-0.009	6.790	6.516	6.516	0.000	0.000	0.000	0.000
36	A	60	VAL	0	0.087	0.033	8.576	-1.394	-1.394	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.001	0.035	11.373	-0.127	-0.127	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.814	-0.926	6.543	-44.335	-44.335	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.000	-0.024	8.643	1.498	1.498	0.000	0.000	0.000	0.000
41	A	65	GLU	-1	-0.837	-0.925	11.391	-19.475	-19.475	0.000	0.000	0.000	0.000
42	A	66	GLU	-1	-0.896	-0.945	6.438	-43.191	-43.191	0.000	0.000	0.000	0.000
43	A	67	LEU	0	-0.013	-0.009	10.335	1.716	1.716	0.000	0.000	0.000	0.000
44	A	68	LYS	1	0.915	0.961	12.341	17.189	17.189	0.000	0.000	0.000	0.000
45	A	69	SER	0	0.019	0.006	12.513	1.330	1.330	0.000	0.000	0.000	0.000
46	A	70	CYS	0	-0.092	-0.039	11.252	0.343	0.343	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.017	0.018	14.179	1.093	1.093	0.000	0.000	0.000	0.000
48	A	72	ILE	0	-0.069	-0.046	13.829	0.904	0.904	0.000	0.000	0.000	0.000
49	A	73	GLN	0	0.014	0.015	16.994	0.282	0.282	0.000	0.000	0.000	0.000
50	A	74	ASP	-1	-0.747	-0.840	19.769	-12.391	-12.391	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.006	-0.002	14.950	-0.608	-0.608	0.000	0.000	0.000	0.000
52	A	76	PHE	0	-0.004	-0.002	18.511	0.523	0.523	0.000	0.000	0.000	0.000
53	A	77	VAL	0	-0.021	-0.003	17.326	-0.784	-0.784	0.000	0.000	0.000	0.000
54	A	78	PHE	0	0.057	0.022	19.044	0.516	0.516	0.000	0.000	0.000	0.000
55	A	79	CYS	0	-0.065	-0.014	17.263	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	80	THR	0	0.022	-0.016	19.831	0.441	0.441	0.000	0.000	0.000	0.000
57	A	81	ARG	1	1.055	1.010	21.371	10.655	10.655	0.000	0.000	0.000	0.000
58	A	82	GLY	0	0.006	0.016	22.773	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	83	GLU	-1	-0.748	-0.826	18.373	-14.964	-14.964	0.000	0.000	0.000	0.000
60	A	84	LEU	0	0.044	0.028	16.963	-0.708	-0.708	0.000	0.000	0.000	0.000
61	A	85	SER	0	-0.012	-0.005	18.304	-0.378	-0.378	0.000	0.000	0.000	0.000
62	A	86	LYS	1	0.916	0.964	18.460	13.592	13.592	0.000	0.000	0.000	0.000
63	A	87	TYR	0	-0.034	-0.031	14.020	-0.259	-0.259	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.945	0.965	14.129	16.576	16.576	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.006	0.004	12.860	-1.089	-1.089	0.000	0.000	0.000	0.000
66	A	90	PRO	0	0.008	-0.002	16.032	0.383	0.383	0.000	0.000	0.000	0.000
67	A	91	ASN	0	0.038	0.028	18.735	0.068	0.068	0.000	0.000	0.000	0.000
68	A	92	LEU	0	-0.020	-0.006	13.483	-0.304	-0.304	0.000	0.000	0.000	0.000
69	A	93	LEU	0	0.033	0.008	17.257	-0.342	-0.342	0.000	0.000	0.000	0.000
70	A	94	ASP	-1	-0.849	-0.912	20.104	-13.643	-13.643	0.000	0.000	0.000	0.000
71	A	95	LEU	0	-0.003	-0.011	15.183	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	96	TYR	0	0.001	-0.026	13.371	-0.843	-0.843	0.000	0.000	0.000	0.000
73	A	97	GLN	0	-0.020	-0.017	17.923	0.649	0.649	0.000	0.000	0.000	0.000
74	A	98	GLN	0	-0.025	-0.007	20.034	0.176	0.176	0.000	0.000	0.000	0.000
75	A	99	CYS	0	-0.006	0.011	16.557	0.018	0.018	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.002	0.005	19.356	0.051	0.051	0.000	0.000	0.000	0.000
77	A	101	ILE	0	-0.070	-0.037	16.033	0.061	0.061	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.000	-0.002	20.339	0.237	0.237	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.024	-0.018	20.254	-0.696	-0.696	0.000	0.000	0.000	0.000
80	A	104	HIS	1	0.794	0.865	21.700	12.826	12.826	0.000	0.000	0.000	0.000
81	A	105	HIS	0	-0.060	-0.043	21.565	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	106	HIS	0	0.021	0.001	23.036	0.533	0.533	0.000	0.000	0.000	0.000
83	A	107	PRO	0	-0.056	-0.023	23.340	-0.257	-0.257	0.000	0.000	0.000	0.000
84	A	108	ILE	0	0.023	0.010	23.418	0.509	0.509	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.009	0.002	23.640	-0.498	-0.498	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.853	-0.931	20.540	-13.961	-13.961	0.000	0.000	0.000	0.000
87	A	111	GLY	0	0.017	0.015	23.148	0.455	0.455	0.000	0.000	0.000	0.000
88	A	112	GLY	0	-0.025	-0.010	25.046	0.410	0.410	0.000	0.000	0.000	0.000
89	A	113	THR	0	-0.009	-0.022	26.496	-0.210	-0.210	0.000	0.000	0.000	0.000
90	A	114	PRO	0	-0.010	0.018	26.893	0.118	0.118	0.000	0.000	0.000	0.000
91	A	115	ASP	-1	-0.783	-0.857	29.394	-8.975	-8.975	0.000	0.000	0.000	0.000
92	A	116	ILE	0	0.058	0.003	32.369	-0.253	-0.253	0.000	0.000	0.000	0.000
93	A	117	ALA	0	0.017	0.026	34.771	0.004	0.004	0.000	0.000	0.000	0.000
94	A	118	SER	0	-0.027	-0.059	29.973	-0.208	-0.208	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.077	-0.036	29.430	-0.346	-0.346	0.000	0.000	0.000	0.000
96	A	120	CYS	0	-0.003	-0.001	30.358	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	121	GLU	0	0.007	-0.034	30.075	-0.098	-0.098	0.000	0.000	0.000	0.000
98	A	122	ILE	0	-0.042	-0.016	25.352	-0.275	-0.275	0.000	0.000	0.000	0.000
99	A	123	MET	0	-0.029	0.003	26.819	-0.336	-0.336	0.000	0.000	0.000	0.000
100	A	124	GLU	-1	-0.825	-0.881	29.478	-8.775	-8.775	0.000	0.000	0.000	0.000
101	A	125	GLU	-1	-0.742	-0.799	26.918	-11.140	-11.140	0.000	0.000	0.000	0.000
102	A	126	LEU	0	-0.010	-0.004	22.712	-0.324	-0.324	0.000	0.000	0.000	0.000
103	A	127	THR	0	-0.009	-0.022	26.384	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	128	THR	0	-0.037	-0.030	29.498	0.160	0.160	0.000	0.000	0.000	0.000
105	A	129	CYS	0	-0.058	-0.031	24.517	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	130	LEU	0	-0.010	-0.004	23.756	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	131	LYS	1	0.926	0.963	27.024	9.793	9.793	0.000	0.000	0.000	0.000
108	A	132	ASN	0	-0.058	-0.021	28.609	0.214	0.214	0.000	0.000	0.000	0.000
109	A	133	TYR	0	-0.035	-0.015	27.003	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	134	ARG	1	0.878	0.939	23.701	11.854	11.854	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.876	0.950	15.844	17.771	17.771	0.000	0.000	0.000	0.000
112	A	136	THR	0	0.001	-0.012	19.532	-0.373	-0.373	0.000	0.000	0.000	0.000
113	A	137	LEU	0	-0.022	-0.015	12.570	-0.398	-0.398	0.000	0.000	0.000	0.000
114	A	138	ILE	0	-0.004	0.004	16.521	0.601	0.601	0.000	0.000	0.000	0.000
115	A	139	HIS	0	0.038	0.011	13.638	-0.951	-0.951	0.000	0.000	0.000	0.000
116	A	140	SER	0	0.044	0.009	15.286	1.164	1.164	0.000	0.000	0.000	0.000
117	A	141	TYR	0	0.041	0.018	13.596	-0.876	-0.876	0.000	0.000	0.000	0.000
118	A	142	GLY	0	0.030	0.010	12.794	-1.388	-1.388	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.028	0.025	13.486	-0.434	-0.434	0.000	0.000	0.000	0.000
120	A	144	LEU	0	-0.022	-0.003	14.567	0.115	0.115	0.000	0.000	0.000	0.000
121	A	145	GLY	0	0.047	0.017	17.380	0.206	0.206	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.717	0.819	19.405	14.064	14.064	0.000	0.000	0.000	0.000
123	A	147	SER	0	0.015	-0.010	17.447	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	148	CYS	0	-0.031	0.007	19.340	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	149	LEU	0	0.013	0.016	21.263	0.430	0.430	0.000	0.000	0.000	0.000
126	A	150	VAL	0	0.029	0.021	22.757	0.383	0.383	0.000	0.000	0.000	0.000
127	A	151	ALA	0	0.025	0.012	21.408	0.282	0.282	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.016	0.005	23.559	0.316	0.316	0.000	0.000	0.000	0.000
129	A	153	CYS	0	-0.035	-0.017	26.375	0.355	0.355	0.000	0.000	0.000	0.000
130	A	154	LEU	0	0.043	0.007	25.184	0.289	0.289	0.000	0.000	0.000	0.000
131	A	155	LEU	0	-0.068	-0.032	25.589	0.250	0.250	0.000	0.000	0.000	0.000
132	A	156	LEU	0	-0.019	-0.021	29.050	0.290	0.290	0.000	0.000	0.000	0.000
133	A	157	TYR	0	0.006	0.007	31.015	0.254	0.254	0.000	0.000	0.000	0.000
134	A	158	LEU	0	-0.025	-0.006	28.847	0.159	0.159	0.000	0.000	0.000	0.000
135	A	159	SER	0	0.007	0.003	32.702	0.216	0.216	0.000	0.000	0.000	0.000
136	A	160	ASP	-1	-0.858	-0.914	34.701	-8.069	-8.069	0.000	0.000	0.000	0.000
137	A	161	THR	0	-0.069	-0.036	36.812	0.075	0.075	0.000	0.000	0.000	0.000
138	A	162	ILE	0	-0.045	0.006	30.222	0.028	0.028	0.000	0.000	0.000	0.000
139	A	163	SER	0	0.066	0.023	34.637	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	164	PRO	0	0.055	0.000	32.333	-0.272	-0.272	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.808	-0.895	30.814	-9.650	-9.650	0.000	0.000	0.000	0.000
142	A	166	GLN	0	0.085	0.052	29.922	-0.235	-0.235	0.000	0.000	0.000	0.000
143	A	167	ALA	0	0.004	0.011	28.309	-0.366	-0.366	0.000	0.000	0.000	0.000
144	A	168	ILE	0	-0.018	-0.017	26.323	-0.520	-0.520	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.850	-0.910	25.316	-10.638	-10.638	0.000	0.000	0.000	0.000
146	A	170	SER	0	-0.031	-0.017	24.619	-0.408	-0.408	0.000	0.000	0.000	0.000
147	A	171	LEU	0	-0.028	-0.023	20.243	-0.671	-0.671	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.766	0.871	20.737	9.802	9.802	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.875	-0.942	20.863	-12.270	-12.270	0.000	0.000	0.000	0.000
150	A	174	LEU	0	-0.083	-0.027	16.559	-0.646	-0.646	0.000	0.000	0.000	0.000
151	A	175	ARG	1	0.818	0.886	12.479	17.929	17.929	0.000	0.000	0.000	0.000
152	A	176	GLY	0	0.048	0.042	17.008	-0.567	-0.567	0.000	0.000	0.000	0.000
153	A	177	SER	0	0.023	-0.010	18.892	0.164	0.164	0.000	0.000	0.000	0.000
154	A	178	GLY	0	0.009	0.009	20.264	0.493	0.493	0.000	0.000	0.000	0.000
155	A	179	ALA	0	-0.012	0.004	19.905	-0.230	-0.230	0.000	0.000	0.000	0.000
156	A	180	ILE	0	-0.014	-0.024	20.950	-0.160	-0.160	0.000	0.000	0.000	0.000
157	A	181	GLN	0	0.017	0.019	18.764	0.501	0.501	0.000	0.000	0.000	0.000
158	A	182	THR	0	-0.013	-0.010	23.599	0.365	0.365	0.000	0.000	0.000	0.000
159	A	183	ILE	0	0.088	0.039	27.247	0.009	0.009	0.000	0.000	0.000	0.000
160	A	184	LYS	1	0.940	0.986	30.222	9.534	9.534	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.032	-0.028	23.645	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	186	TYR	0	0.076	0.025	27.085	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	187	ASN	0	0.001	-0.001	30.243	0.126	0.126	0.000	0.000	0.000	0.000
164	A	188	TYR	0	0.033	0.019	29.768	0.225	0.225	0.000	0.000	0.000	0.000
165	A	189	LEU	0	0.050	0.007	27.539	0.087	0.087	0.000	0.000	0.000	0.000
166	A	190	HIS	1	0.703	0.837	31.740	9.108	9.108	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.783	-0.900	35.237	-7.912	-7.912	0.000	0.000	0.000	0.000
168	A	192	PHE	0	-0.052	-0.025	32.086	0.079	0.079	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.868	0.913	34.845	8.454	8.454	0.000	0.000	0.000	0.000
170	A	194	ASP	-1	-0.854	-0.922	37.292	-7.417	-7.417	0.000	0.000	0.000	0.000
171	A	195	LYS	1	0.825	0.912	34.879	8.515	8.515	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.050	-0.019	34.787	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.007	-0.004	37.743	0.079	0.079	0.000	0.000	0.000	0.000
174	A	198	ALA	0	-0.013	0.014	41.094	0.204	0.204	0.000	0.000	0.000	0.000
175	A	199	HIS	1	0.794	0.878	37.960	7.565	7.565	0.000	0.000	0.000	0.000
176	A	200	LEU	-1	-0.887	-0.920	43.062	-6.643	-6.643	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)