FMO DATABASE

FMODB ID: RMY78

Calculation Name: 3PCC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: p-hydroxybenzoic acid | beta-mercaptoethanol | fe (iii) ion

Ligand 3-letter code: PHB | BME | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PCC

Chain ID: A

ChEMBL ID:

UniProt ID: P00436

Base Structure: X-ray

Registration Date: 2025-10-04

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2190352.570771
FMO2-HF: Nuclear repulsion	2113094.423436
FMO2-HF: Total energy	-77258.147335
FMO2-MP2: Total energy	-77486.878606

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-189.294	-181.936	0.873	-3.851	-4.379	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.903

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	GLU	-1	-0.888	-0.939	2.665	-82.866	-75.557	0.874	-3.844	-4.339	-0.039
4	A	4	LEU	0	-0.003	-0.009	4.905	4.545	4.594	-0.001	-0.007	-0.040	0.000
5	A	5	LEU	0	-0.028	-0.015	8.400	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.018	-0.015	11.141	0.256	0.256	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.905	-0.936	12.581	-16.412	-16.412	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.048	-0.034	15.419	-0.260	-0.260	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.025	-0.012	17.461	0.301	0.301	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	0.007	19.407	0.753	0.753	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.023	-0.017	22.153	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.014	-0.004	25.442	0.304	0.304	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.023	0.015	28.616	0.104	0.104	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.016	-0.006	31.222	0.243	0.243	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.000	-0.017	34.000	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.009	-0.014	36.981	0.185	0.185	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.050	0.046	33.765	0.085	0.085	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.059	0.014	36.108	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.032	-0.019	38.877	0.109	0.109	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.019	0.003	36.883	0.088	0.088	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.054	-0.038	32.501	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.006	0.006	37.057	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.024	0.000	40.387	0.119	0.119	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.870	-0.936	43.150	-6.637	-6.637	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.006	0.002	42.711	0.120	0.120	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.059	-0.032	42.566	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.025	-0.001	44.529	0.072	0.072	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.056	-0.026	43.786	0.220	0.220	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.031	-0.016	47.358	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.010	0.001	44.959	-0.110	-0.110	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.775	0.854	38.728	7.920	7.920	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.915	-0.959	45.520	-6.544	-6.544	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.058	-0.030	42.808	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.747	-0.842	41.215	-7.714	-7.714	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.014	0.006	35.563	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.017	-0.004	38.853	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.007	0.001	40.169	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.908	0.957	42.007	6.657	6.657	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.028	0.033	37.545	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.034	-0.008	41.649	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.810	0.906	44.952	6.733	6.733	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.016	-0.032	48.399	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.937	-0.960	50.640	-6.195	-6.195	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.012	0.009	45.992	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.009	0.002	45.727	0.092	0.092	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.066	0.014	45.858	-0.187	-0.187	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.886	-0.924	46.757	-6.286	-6.286	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.017	-0.020	46.590	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.015	-0.016	42.509	0.125	0.125	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.078	-0.040	46.381	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.001	0.006	40.038	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.020	0.002	43.383	0.029	0.029	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.053	0.032	41.700	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.038	-0.007	42.087	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.020	0.014	36.029	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.034	-0.017	38.002	0.179	0.179	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.777	-0.901	36.198	-8.253	-8.253	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.007	0.003	36.123	0.098	0.098	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.145	-0.066	36.884	0.127	0.127	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.011	0.018	40.020	0.208	0.208	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.056	-0.031	41.186	0.255	0.255	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.033	-0.012	40.749	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.010	-0.009	36.253	0.034	0.034	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.871	0.935	39.593	6.856	6.856	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.887	38.238	-8.146	-8.146	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.051	-0.034	35.860	-0.296	-0.296	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.015	-0.015	32.829	0.269	0.269	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.008	-0.001	33.655	-0.296	-0.296	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.849	-0.915	30.244	-9.734	-9.734	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.016	-0.016	32.284	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	71	TRP	0	0.036	0.007	28.993	0.167	0.167	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.003	0.006	32.500	-0.094	-0.094	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.056	0.051	34.679	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.734	-0.864	36.059	-7.689	-7.689	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.014	-0.011	39.630	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.075	-0.032	40.785	0.221	0.221	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.024	-0.002	37.316	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.953	-0.975	35.546	-8.208	-8.208	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.046	-0.028	31.723	0.033	0.033	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.048	-0.031	34.148	-0.169	-0.169	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.887	-0.966	31.667	-9.403	-9.403	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.027	0.004	33.767	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.030	-0.023	35.659	0.314	0.314	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.009	-0.010	37.453	0.063	0.063	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.024	0.028	41.082	0.082	0.082	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.890	-0.938	43.936	-6.579	-6.579	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.053	-0.017	40.451	0.284	0.284	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.025	0.009	44.649	0.046	0.046	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.001	-0.019	38.491	0.075	0.075	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.001	0.005	38.408	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.041	0.013	34.400	0.093	0.093	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.027	-0.004	31.094	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.015	0.005	35.187	0.291	0.291	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.820	0.916	33.006	8.781	8.781	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.005	-0.028	37.208	0.296	0.296	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.004	-0.002	37.857	-0.254	-0.254	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.050	-0.015	39.819	0.118	0.118	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.004	0.007	41.787	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.005	-0.006	41.981	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.844	-0.911	45.826	-6.461	-6.461	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.032	-0.032	48.235	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.010	0.011	44.043	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.856	-0.920	43.116	-6.908	-6.908	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.006	0.020	39.174	0.051	0.051	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.000	-0.022	42.637	0.114	0.114	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.023	39.009	-0.112	-0.112	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.032	-0.014	42.829	0.185	0.185	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.029	-0.013	40.448	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.022	0.019	42.494	0.189	0.189	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.807	0.888	41.947	6.871	6.871	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.053	-0.004	37.618	0.080	0.080	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.045	0.019	39.398	0.119	0.119	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.070	-0.041	36.559	-0.194	-0.194	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.051	0.031	31.746	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.017	-0.008	31.197	0.070	0.070	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.057	0.029	26.671	-0.139	-0.139	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.035	0.001	23.625	0.181	0.181	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.048	-0.015	25.515	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.018	-0.006	26.903	0.282	0.282	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.035	-0.015	29.764	0.374	0.374	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.003	0.006	31.237	-0.211	-0.211	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.018	-0.006	28.750	-0.205	-0.205	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.003	0.001	33.189	0.206	0.206	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.005	0.008	35.342	-0.243	-0.243	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.030	-0.031	31.615	-0.171	-0.171	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.011	0.005	34.538	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.028	-0.017	29.081	-0.303	-0.303	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.004	-0.001	30.545	0.220	0.220	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.011	0.010	26.929	-0.310	-0.310	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.035	-0.010	29.448	0.327	0.327	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.042	0.005	27.494	-0.380	-0.380	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.072	0.023	31.391	0.376	0.376	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.860	0.920	31.762	7.927	7.927	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.026	-0.009	30.992	0.145	0.145	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.006	0.011	28.003	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.006	-0.022	24.614	0.321	0.321	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.040	0.028	20.361	-0.323	-0.323	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.020	0.009	23.083	0.503	0.503	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.004	0.004	25.079	-0.377	-0.377	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.088	0.053	21.943	1.044	1.044	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.006	-0.028	26.929	0.060	0.060	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.846	0.894	28.540	10.281	10.281	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.015	0.025	32.091	0.131	0.131	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.021	-0.064	31.832	-0.146	-0.146	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.050	0.016	37.372	0.119	0.119	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.794	-0.897	41.234	-6.950	-6.950	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.812	-0.869	43.553	-6.832	-6.832	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.817	-0.895	40.917	-7.204	-7.204	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.024	-0.004	41.432	-0.173	-0.173	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.040	-0.036	41.536	-0.154	-0.154	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.025	0.020	38.949	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.015	-0.022	37.139	-0.365	-0.365	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.023	-0.014	36.478	-0.217	-0.217	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.888	0.938	35.974	7.665	7.665	0.000	0.000	0.000	0.000
155	A	155	CYS	-1	-0.814	-0.747	32.236	-9.813	-9.813	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.016	-0.014	28.378	-0.107	-0.107	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.009	-0.021	26.673	-0.362	-0.362	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.033	-0.012	28.731	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.084	-0.067	31.247	0.168	0.168	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.018	0.004	24.096	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.029	0.015	26.646	-0.294	-0.294	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.927	-0.964	26.169	-10.690	-10.690	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.014	0.003	29.586	0.561	0.561	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.001	-0.005	32.599	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.074	0.022	35.316	-0.112	-0.112	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.867	0.919	28.770	10.064	10.064	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.858	0.953	31.748	9.237	9.237	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.936	-0.965	34.763	-7.634	-7.634	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.080	-0.053	34.357	0.117	0.117	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.018	0.011	30.886	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.065	-0.002	35.496	0.061	0.061	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.036	0.022	38.960	0.125	0.125	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.824	0.902	41.064	7.602	7.602	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.864	0.924	44.932	6.412	6.412	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.098	-0.045	47.592	0.090	0.090	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.925	-0.961	50.584	-5.752	-5.752	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.027	-0.017	50.406	0.033	0.033	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.935	-0.971	53.338	-5.725	-5.725	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.035	-0.006	56.411	0.061	0.061	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.877	0.961	48.361	6.438	6.438	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.003	-0.013	48.088	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.005	-0.006	47.635	-0.093	-0.093	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.033	-0.056	43.410	0.012	0.012	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.751	0.852	44.120	6.868	6.868	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	-0.018	34.689	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.799	-0.879	39.746	-7.319	-7.319	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.014	0.000	33.917	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.913	0.962	35.983	7.883	7.883	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.029	0.000	31.097	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.015	-0.016	31.149	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.010	0.014	33.403	0.285	0.285	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.962	-0.981	35.416	-7.452	-7.452	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.005	-0.013	37.905	0.067	0.067	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.895	-0.931	30.221	-10.046	-10.046	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.039	0.015	32.657	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.019	0.002	28.175	-0.254	-0.254	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.021	0.004	26.802	0.191	0.191	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.059	-0.039	24.290	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.921	-0.972	18.062	-16.286	-16.286	0.000	0.000	0.000	0.000
200	A	200	PHE	-1	-0.980	-0.970	17.896	-15.617	-15.617	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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