FMO DATABASE

FMODB ID: N6Y6Q

Calculation Name: 1OCY-A-Xray549

Preferred Name:

Target Type:

Ligand Name: citric acid | sulfate ion | zinc ion

Ligand 3-letter code: CIT | SO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OCY

Chain ID: A

ChEMBL ID:

UniProt ID: P10930

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1659891.983852
FMO2-HF: Nuclear repulsion	1582630.478898
FMO2-HF: Total energy	-77261.504954
FMO2-MP2: Total energy	-77484.456507

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:330:ARG)

Summations of interaction energy for fragment #1(A:330:ARG)

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.
-135.311	-139.218	38.497	-19.008	-15.585	-0.232

Interaction energy analysis for fragmet #1(A:330:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.618 / q_NPA : 1.757

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	332	VAL	0	0.014	0.012	2.073	-30.254	-27.112	6.956	-4.359	-5.739	-0.049
4	A	333	THR	0	0.000	-0.020	3.022	9.355	9.778	0.011	0.044	-0.479	-0.001
5	A	334	GLN	0	0.007	-0.022	5.054	-2.264	-2.232	-0.001	0.000	-0.032	0.000
7	A	336	GLU	-1	-0.789	-0.867	1.693	-188.584	-196.088	31.531	-14.693	-9.335	-0.182
6	A	335	ASN	0	0.053	0.048	5.420	0.706	0.706	0.000	0.000	0.000	0.000
8	A	337	ILE	0	0.022	0.028	6.196	1.569	1.569	0.000	0.000	0.000	0.000
9	A	338	ASP	-1	-0.727	-0.825	9.446	-34.892	-34.892	0.000	0.000	0.000	0.000
10	A	339	ARG	1	0.928	0.963	5.654	60.660	60.660	0.000	0.000	0.000	0.000
11	A	340	THR	0	-0.063	-0.034	7.300	-1.004	-1.004	0.000	0.000	0.000	0.000
12	A	341	ILE	0	-0.025	-0.025	9.481	2.898	2.898	0.000	0.000	0.000	0.000
13	A	342	PRO	0	0.002	0.024	13.130	0.603	0.603	0.000	0.000	0.000	0.000
14	A	343	VAL	0	-0.008	-0.007	14.716	1.875	1.875	0.000	0.000	0.000	0.000
15	A	344	GLY	0	-0.005	-0.006	17.840	0.284	0.284	0.000	0.000	0.000	0.000
16	A	345	ALA	0	-0.045	-0.011	17.480	1.056	1.056	0.000	0.000	0.000	0.000
17	A	346	ILE	0	0.001	-0.013	19.540	0.327	0.327	0.000	0.000	0.000	0.000
18	A	347	MET	0	-0.040	-0.010	19.645	-1.003	-1.003	0.000	0.000	0.000	0.000
19	A	348	MET	0	-0.001	-0.002	22.771	1.061	1.061	0.000	0.000	0.000	0.000
20	A	349	TRP	0	-0.024	-0.024	22.590	-1.385	-1.385	0.000	0.000	0.000	0.000
21	A	350	ALA	0	0.007	-0.004	26.488	0.788	0.788	0.000	0.000	0.000	0.000
22	A	351	ALA	0	0.030	0.025	29.155	0.407	0.407	0.000	0.000	0.000	0.000
23	A	352	ASP	-1	-0.876	-0.940	30.575	-18.170	-18.170	0.000	0.000	0.000	0.000
24	A	353	SER	0	-0.048	-0.020	30.352	0.082	0.082	0.000	0.000	0.000	0.000
25	A	354	LEU	0	0.002	-0.002	24.545	-0.489	-0.489	0.000	0.000	0.000	0.000
26	A	355	PRO	0	-0.005	0.002	22.363	0.464	0.464	0.000	0.000	0.000	0.000
27	A	356	SER	0	-0.022	-0.017	19.906	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	357	ASP	-1	-0.816	-0.899	22.497	-25.089	-25.089	0.000	0.000	0.000	0.000
29	A	358	ALA	0	0.020	0.016	18.200	0.221	0.221	0.000	0.000	0.000	0.000
30	A	359	TRP	0	0.008	-0.006	17.413	-0.422	-0.422	0.000	0.000	0.000	0.000
31	A	360	ARG	1	0.884	0.933	22.204	21.663	21.663	0.000	0.000	0.000	0.000
32	A	361	PHE	0	0.045	0.020	25.829	-0.447	-0.447	0.000	0.000	0.000	0.000
33	A	362	CYS	0	-0.063	-0.024	27.503	0.055	0.055	0.000	0.000	0.000	0.000
34	A	363	HIS	0	-0.028	-0.025	29.728	0.593	0.593	0.000	0.000	0.000	0.000
35	A	364	GLY	0	0.008	0.003	32.667	0.488	0.488	0.000	0.000	0.000	0.000
36	A	365	GLY	0	-0.010	0.014	32.872	0.369	0.369	0.000	0.000	0.000	0.000
37	A	366	THR	0	0.000	-0.006	31.267	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	367	VAL	0	0.033	0.017	25.870	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	368	SER	0	0.069	0.040	28.064	0.556	0.556	0.000	0.000	0.000	0.000
40	A	369	ALA	0	0.005	-0.019	26.644	-0.796	-0.796	0.000	0.000	0.000	0.000
41	A	370	SER	0	-0.047	-0.026	25.600	-0.654	-0.654	0.000	0.000	0.000	0.000
42	A	371	ASP	-1	-0.833	-0.902	24.124	-24.648	-24.648	0.000	0.000	0.000	0.000
43	A	372	CYS	0	-0.027	0.005	22.110	-1.288	-1.288	0.000	0.000	0.000	0.000
44	A	373	PRO	0	0.056	0.032	20.452	0.360	0.360	0.000	0.000	0.000	0.000
45	A	374	LEU	0	0.024	0.013	15.793	0.561	0.561	0.000	0.000	0.000	0.000
46	A	375	TYR	0	0.012	-0.018	20.402	0.091	0.091	0.000	0.000	0.000	0.000
47	A	376	ALA	0	-0.024	-0.024	22.950	0.772	0.772	0.000	0.000	0.000	0.000
48	A	377	SER	0	-0.052	-0.035	22.286	0.390	0.390	0.000	0.000	0.000	0.000
49	A	378	ARG	1	0.754	0.848	14.996	32.498	32.498	0.000	0.000	0.000	0.000
50	A	379	ILE	0	-0.072	-0.023	22.935	0.456	0.456	0.000	0.000	0.000	0.000
51	A	380	GLY	0	0.030	0.016	25.802	0.828	0.828	0.000	0.000	0.000	0.000
52	A	381	THR	0	-0.008	-0.017	28.493	-0.104	-0.104	0.000	0.000	0.000	0.000
53	A	382	ARG	1	0.869	0.950	27.487	20.589	20.589	0.000	0.000	0.000	0.000
54	A	383	TYR	0	-0.008	-0.010	27.027	0.328	0.328	0.000	0.000	0.000	0.000
55	A	384	GLY	0	0.046	0.039	32.268	0.190	0.190	0.000	0.000	0.000	0.000
56	A	385	GLY	0	0.015	0.000	33.193	-0.518	-0.518	0.000	0.000	0.000	0.000
57	A	386	SER	0	-0.032	-0.033	33.750	0.262	0.262	0.000	0.000	0.000	0.000
58	A	387	SER	0	0.046	0.001	31.425	-0.268	-0.268	0.000	0.000	0.000	0.000
59	A	388	SER	0	0.000	0.006	30.553	-0.387	-0.387	0.000	0.000	0.000	0.000
60	A	389	ASN	0	-0.033	-0.020	31.051	-0.702	-0.702	0.000	0.000	0.000	0.000
61	A	390	PRO	0	0.044	0.041	27.563	0.513	0.513	0.000	0.000	0.000	0.000
62	A	391	GLY	0	0.036	0.029	30.278	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	392	LEU	0	-0.016	0.013	27.006	-0.742	-0.742	0.000	0.000	0.000	0.000
64	A	393	PRO	0	0.022	0.000	27.819	0.660	0.660	0.000	0.000	0.000	0.000
65	A	394	ASP	-1	-0.794	-0.870	30.901	-16.852	-16.852	0.000	0.000	0.000	0.000
66	A	395	MET	0	-0.034	-0.019	28.280	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	396	ARG	1	0.856	0.906	33.127	16.376	16.376	0.000	0.000	0.000	0.000
68	A	397	GLY	0	0.028	0.021	35.676	0.400	0.400	0.000	0.000	0.000	0.000
69	A	398	LEU	0	-0.038	-0.004	34.116	0.272	0.272	0.000	0.000	0.000	0.000
70	A	399	PHE	0	0.036	0.015	33.898	-0.511	-0.511	0.000	0.000	0.000	0.000
71	A	400	VAL	0	0.011	0.011	27.970	0.061	0.061	0.000	0.000	0.000	0.000
72	A	401	ARG	1	0.891	0.940	31.448	16.645	16.645	0.000	0.000	0.000	0.000
73	A	402	GLY	0	0.003	0.005	29.184	-0.409	-0.409	0.000	0.000	0.000	0.000
74	A	403	SER	0	0.013	0.003	29.276	0.436	0.436	0.000	0.000	0.000	0.000
75	A	404	GLY	0	-0.007	-0.001	30.999	-0.355	-0.355	0.000	0.000	0.000	0.000
76	A	405	ARG	1	0.824	0.880	33.503	15.102	15.102	0.000	0.000	0.000	0.000
77	A	406	GLY	0	0.070	0.037	32.112	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	407	SER	0	0.066	0.018	32.313	0.336	0.336	0.000	0.000	0.000	0.000
79	A	408	HIS	0	-0.014	-0.016	30.659	0.919	0.919	0.000	0.000	0.000	0.000
80	A	409	LEU	0	-0.007	0.004	35.574	0.362	0.362	0.000	0.000	0.000	0.000
81	A	410	THR	0	-0.020	0.000	35.962	0.434	0.434	0.000	0.000	0.000	0.000
82	A	411	ASN	0	0.049	0.039	38.041	0.612	0.612	0.000	0.000	0.000	0.000
83	A	412	PRO	0	0.063	0.023	39.632	0.222	0.222	0.000	0.000	0.000	0.000
84	A	413	ASN	0	-0.021	-0.006	40.733	0.158	0.158	0.000	0.000	0.000	0.000
85	A	414	VAL	0	0.000	0.008	40.102	0.191	0.191	0.000	0.000	0.000	0.000
86	A	415	ASN	0	-0.046	-0.038	41.271	0.176	0.176	0.000	0.000	0.000	0.000
87	A	416	GLY	0	0.063	0.038	45.168	0.163	0.163	0.000	0.000	0.000	0.000
88	A	417	ASN	0	0.021	0.004	48.855	-0.230	-0.230	0.000	0.000	0.000	0.000
89	A	418	ASP	-1	-0.811	-0.913	51.544	-11.591	-11.591	0.000	0.000	0.000	0.000
90	A	419	GLN	0	0.007	0.000	52.894	0.225	0.225	0.000	0.000	0.000	0.000
91	A	420	PHE	0	-0.014	0.003	55.554	0.233	0.233	0.000	0.000	0.000	0.000
92	A	421	GLY	0	0.000	0.010	56.428	0.142	0.142	0.000	0.000	0.000	0.000
93	A	422	LYS	1	0.847	0.909	53.437	10.816	10.816	0.000	0.000	0.000	0.000
94	A	423	PRO	0	0.018	0.010	49.772	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	424	ARG	1	0.849	0.939	46.125	12.573	12.573	0.000	0.000	0.000	0.000
96	A	425	LEU	0	0.049	0.010	44.279	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	426	GLY	0	0.064	0.045	41.703	-0.274	-0.274	0.000	0.000	0.000	0.000
98	A	427	VAL	0	-0.045	-0.014	42.400	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	428	GLY	0	-0.012	0.003	44.578	0.109	0.109	0.000	0.000	0.000	0.000
100	A	429	CYS	0	-0.045	-0.016	40.107	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	430	THR	0	0.000	-0.018	37.244	-0.281	-0.281	0.000	0.000	0.000	0.000
102	A	431	GLY	0	-0.007	0.015	34.378	0.156	0.156	0.000	0.000	0.000	0.000
103	A	432	GLY	0	0.033	0.021	35.275	0.281	0.281	0.000	0.000	0.000	0.000
104	A	433	TYR	0	0.013	-0.007	32.887	-0.687	-0.687	0.000	0.000	0.000	0.000
105	A	434	VAL	0	0.004	-0.015	26.821	0.033	0.033	0.000	0.000	0.000	0.000
106	A	435	GLY	0	0.027	0.013	30.175	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	436	GLU	-1	-0.926	-0.935	31.697	-15.419	-15.419	0.000	0.000	0.000	0.000
108	A	437	VAL	0	0.009	0.007	35.161	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	438	GLN	0	-0.013	0.000	37.221	0.337	0.337	0.000	0.000	0.000	0.000
110	A	439	LYS	1	0.965	0.976	39.589	13.468	13.468	0.000	0.000	0.000	0.000
111	A	440	GLN	0	0.044	0.029	42.464	-0.115	-0.115	0.000	0.000	0.000	0.000
112	A	441	GLN	0	-0.023	-0.023	43.849	0.208	0.208	0.000	0.000	0.000	0.000
113	A	442	MET	0	0.039	0.026	45.226	-0.137	-0.137	0.000	0.000	0.000	0.000
114	A	443	SER	0	-0.014	-0.009	47.657	0.035	0.035	0.000	0.000	0.000	0.000
115	A	444	TYR	0	0.035	0.026	49.037	0.265	0.265	0.000	0.000	0.000	0.000
116	A	445	HIS	0	-0.023	-0.018	52.260	0.005	0.005	0.000	0.000	0.000	0.000
117	A	446	LYS	1	0.854	0.908	54.552	10.489	10.489	0.000	0.000	0.000	0.000
118	A	447	HIS	0	0.051	0.030	56.088	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	448	ALA	0	-0.022	-0.011	60.146	0.112	0.112	0.000	0.000	0.000	0.000
120	A	449	GLY	0	0.041	0.025	63.492	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	450	GLY	0	-0.008	-0.011	66.461	0.046	0.046	0.000	0.000	0.000	0.000
122	A	451	PHE	0	-0.015	-0.016	68.803	0.155	0.155	0.000	0.000	0.000	0.000
123	A	452	GLY	0	-0.003	0.006	70.723	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	453	GLU	0	-0.003	-0.038	72.712	0.137	0.137	0.000	0.000	0.000	0.000
125	A	454	TYR	0	-0.047	-0.036	74.711	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	455	ASP	-1	-0.864	-0.920	76.028	-8.097	-8.097	0.000	0.000	0.000	0.000
127	A	456	ASP	-1	-0.926	-0.944	70.211	-9.088	-9.088	0.000	0.000	0.000	0.000
128	A	457	SER	0	-0.005	-0.017	71.803	0.049	0.049	0.000	0.000	0.000	0.000
129	A	458	GLY	0	0.012	0.016	69.119	0.029	0.029	0.000	0.000	0.000	0.000
130	A	459	ALA	0	0.031	0.014	68.228	-0.107	-0.107	0.000	0.000	0.000	0.000
131	A	460	PHE	0	-0.036	-0.013	62.985	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	461	GLY	0	0.028	0.025	63.359	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	462	ASN	0	-0.042	-0.042	65.639	0.073	0.073	0.000	0.000	0.000	0.000
134	A	463	THR	0	0.001	0.000	65.246	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	464	ARG	1	0.996	0.998	67.077	9.421	9.421	0.000	0.000	0.000	0.000
136	A	465	ARG	1	0.945	0.984	69.485	8.195	8.195	0.000	0.000	0.000	0.000
137	A	466	SER	0	0.016	0.003	70.267	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	467	ASN	0	-0.024	-0.002	72.657	0.201	0.201	0.000	0.000	0.000	0.000
139	A	468	PHE	0	-0.006	-0.008	67.544	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	469	VAL	0	0.007	0.015	73.114	0.125	0.125	0.000	0.000	0.000	0.000
141	A	470	GLY	0	0.090	0.041	74.504	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	471	THR	0	-0.022	-0.002	77.113	0.138	0.138	0.000	0.000	0.000	0.000
143	A	472	ARG	1	0.952	0.985	80.421	7.423	7.423	0.000	0.000	0.000	0.000
144	A	473	LYS	1	0.921	0.948	83.174	7.303	7.303	0.000	0.000	0.000	0.000
145	A	474	GLY	0	0.029	0.014	83.131	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	475	LEU	0	-0.017	0.005	78.518	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	476	ASP	-1	-0.836	-0.908	80.355	-7.718	-7.718	0.000	0.000	0.000	0.000
148	A	477	TRP	0	-0.037	-0.031	72.844	-0.152	-0.152	0.000	0.000	0.000	0.000
149	A	478	ASP	-1	-0.923	-0.947	76.218	-7.973	-7.973	0.000	0.000	0.000	0.000
150	A	479	ASN	0	-0.079	-0.039	75.403	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	480	ARG	1	0.931	0.965	72.141	8.345	8.345	0.000	0.000	0.000	0.000
152	A	481	SER	0	0.001	0.005	66.813	0.023	0.023	0.000	0.000	0.000	0.000
153	A	482	TYR	0	-0.017	-0.020	69.106	0.013	0.013	0.000	0.000	0.000	0.000
154	A	483	PHE	0	-0.024	-0.012	63.845	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	484	THR	0	-0.002	0.000	61.339	0.113	0.113	0.000	0.000	0.000	0.000
156	A	485	ASN	0	-0.034	-0.024	61.774	0.055	0.055	0.000	0.000	0.000	0.000
157	A	486	ASP	-1	-0.828	-0.924	57.841	-10.510	-10.510	0.000	0.000	0.000	0.000
158	A	487	GLY	0	0.011	0.019	57.233	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	488	TYR	0	-0.019	-0.010	54.510	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	489	GLU	-1	-0.815	-0.918	59.102	-10.280	-10.280	0.000	0.000	0.000	0.000
161	A	490	ILE	0	0.004	0.011	61.673	0.033	0.033	0.000	0.000	0.000	0.000
162	A	491	ASP	-1	-0.869	-0.928	65.237	-9.083	-9.083	0.000	0.000	0.000	0.000
163	A	492	PRO	0	0.007	0.003	65.131	-0.202	-0.202	0.000	0.000	0.000	0.000
164	A	493	ALA	0	0.019	-0.014	62.373	0.061	0.061	0.000	0.000	0.000	0.000
165	A	494	SER	0	-0.039	-0.017	64.441	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	495	GLN	0	0.004	0.001	67.612	0.164	0.164	0.000	0.000	0.000	0.000
167	A	496	ARG	1	0.866	0.942	61.089	10.183	10.183	0.000	0.000	0.000	0.000
168	A	497	ASN	0	0.046	0.011	66.318	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	498	SER	0	0.026	0.004	63.666	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	499	ARG	1	0.938	0.968	64.242	8.982	8.982	0.000	0.000	0.000	0.000
171	A	500	TYR	0	-0.026	-0.008	66.588	0.105	0.105	0.000	0.000	0.000	0.000
172	A	501	THR	0	-0.055	-0.006	60.364	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	502	LEU	0	-0.055	-0.016	60.322	0.020	0.020	0.000	0.000	0.000	0.000
174	A	503	ASN	0	-0.049	-0.033	55.797	-0.186	-0.186	0.000	0.000	0.000	0.000
175	A	504	ARG	1	0.930	0.962	48.935	12.440	12.440	0.000	0.000	0.000	0.000
176	A	505	PRO	0	0.022	0.001	53.179	0.004	0.004	0.000	0.000	0.000	0.000
177	A	506	GLU	-1	-0.937	-0.980	50.264	-12.596	-12.596	0.000	0.000	0.000	0.000
178	A	507	LEU	0	-0.070	-0.014	49.491	-0.198	-0.198	0.000	0.000	0.000	0.000
179	A	508	ILE	0	-0.034	-0.008	50.682	-0.173	-0.173	0.000	0.000	0.000	0.000
180	A	509	GLY	0	0.063	0.021	50.977	0.072	0.072	0.000	0.000	0.000	0.000
181	A	510	ASN	0	-0.033	-0.018	49.678	0.154	0.154	0.000	0.000	0.000	0.000
182	A	511	GLU	-1	-0.891	-0.930	42.847	-14.382	-14.382	0.000	0.000	0.000	0.000
183	A	512	THR	0	-0.028	-0.006	45.017	0.075	0.075	0.000	0.000	0.000	0.000
184	A	513	ARG	1	0.880	0.929	41.005	13.656	13.656	0.000	0.000	0.000	0.000
185	A	514	PRO	0	-0.020	0.001	38.409	0.267	0.267	0.000	0.000	0.000	0.000
186	A	515	TRP	0	0.040	0.009	39.834	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	516	ASN	0	-0.076	-0.046	36.282	-0.510	-0.510	0.000	0.000	0.000	0.000
188	A	517	ILE	0	0.038	0.024	32.698	0.304	0.304	0.000	0.000	0.000	0.000
189	A	518	SER	0	-0.002	0.005	34.211	-0.167	-0.167	0.000	0.000	0.000	0.000
190	A	519	LEU	0	-0.009	-0.008	28.925	-0.165	-0.165	0.000	0.000	0.000	0.000
191	A	520	ASN	0	0.016	0.017	29.321	0.621	0.621	0.000	0.000	0.000	0.000
192	A	521	TYR	0	-0.017	-0.018	27.193	-0.877	-0.877	0.000	0.000	0.000	0.000
193	A	522	ILE	0	-0.017	-0.009	22.149	0.512	0.512	0.000	0.000	0.000	0.000
194	A	523	ILE	0	-0.002	-0.006	22.551	-0.493	-0.493	0.000	0.000	0.000	0.000
195	A	524	LYS	1	0.831	0.939	15.019	35.038	35.038	0.000	0.000	0.000	0.000
196	A	525	VAL	0	-0.023	-0.026	19.971	0.381	0.381	0.000	0.000	0.000	0.000
197	A	526	LYS	1	0.829	0.886	18.895	25.820	25.820	0.000	0.000	0.000	0.000
198	A	527	GLU	-2	-1.729	-1.845	12.864	-75.422	-75.422	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:330:ARG)