FMO DATABASE

FMODB ID: RLY78

Calculation Name: 2CWA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nitrate ion

Ligand 3-letter code: NO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CWA

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLP9

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2804159.73194
FMO2-HF: Nuclear repulsion	2714014.662866
FMO2-HF: Total energy	-90145.069074
FMO2-MP2: Total energy	-90412.35487

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:3:ARG)

Summations of interaction energy for fragment #1(A:3: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.
-95.399	-85.633	8.98	-7.06	-11.685	-0.076

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.783 / q_NPA : 1.877

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	5	LEU	0	-0.101	-0.055	2.068	-35.844	-30.651	4.692	-4.286	-5.600	-0.047
4	A	6	ASN	0	0.010	-0.006	4.343	8.434	8.607	0.000	-0.036	-0.136	0.000
132	A	134	MET	0	-0.058	-0.029	2.819	-11.641	-9.500	3.168	-1.787	-3.522	-0.024
133	A	135	GLY	0	0.017	0.004	3.656	-6.865	-6.669	0.001	-0.084	-0.112	0.000
134	A	136	ASN	0	-0.044	-0.024	3.487	-21.245	-20.576	0.004	-0.269	-0.404	-0.002
224	A	226	PRO	0	-0.078	-0.028	4.713	0.693	0.801	-0.001	-0.008	-0.099	0.000
226	A	228	ARG	0	0.041	0.033	2.379	18.032	19.318	1.116	-0.590	-1.812	-0.003
5	A	7	ARG	1	0.937	0.986	4.971	64.211	64.211	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.000	0.002	9.106	0.000	0.000	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.004	0.000	9.748	-0.379	-0.379	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.022	-0.007	14.875	0.531	0.531	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.012	-0.001	18.669	0.243	0.243	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.019	0.006	21.771	0.084	0.084	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.010	0.012	25.072	0.228	0.228	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.020	0.001	26.435	-0.584	-0.584	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.051	0.019	29.332	0.710	0.710	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.014	-0.022	31.413	0.577	0.577	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.924	0.972	31.822	16.340	16.340	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.051	-0.013	28.923	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.878	-0.938	29.995	-18.336	-18.336	0.000	0.000	0.000	0.000
18	A	20	MET	0	-0.025	-0.005	28.627	-0.874	-0.874	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.902	0.955	28.148	21.212	21.212	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.070	0.026	30.178	-0.703	-0.703	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.044	-0.017	28.384	0.451	0.451	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.034	-0.002	31.467	0.163	0.163	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.035	-0.008	30.360	0.322	0.322	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.036	0.024	31.063	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.057	-0.021	24.024	-0.316	-0.316	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.070	0.042	27.133	0.195	0.195	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.068	-0.050	25.024	-1.225	-1.225	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.053	0.034	25.369	0.762	0.762	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.827	-0.869	24.916	-24.403	-24.403	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.043	0.017	23.661	0.858	0.858	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.008	-0.006	25.684	-0.826	-0.826	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.007	0.020	21.836	0.598	0.598	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.003	-0.007	25.746	-0.401	-0.401	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.021	0.003	26.239	0.221	0.221	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.032	-0.011	27.234	0.229	0.229	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.826	-0.923	24.815	-23.614	-23.614	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.011	0.010	27.511	0.116	0.116	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.009	0.001	21.761	-0.212	-0.212	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.006	0.010	26.413	-0.283	-0.283	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.061	-0.040	23.446	-0.662	-0.662	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.853	-0.923	24.859	-23.583	-23.583	0.000	0.000	0.000	0.000
42	A	44	ASN	0	0.036	0.027	27.639	0.999	0.999	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.033	-0.001	29.752	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.029	-0.018	32.284	0.257	0.257	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.870	-0.943	33.164	-18.653	-18.653	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.800	0.881	25.004	23.630	23.630	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.779	-0.863	30.345	-19.605	-19.605	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.071	-0.039	25.091	-0.219	-0.219	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.020	-0.011	27.430	-0.231	-0.231	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.044	-0.029	23.008	-0.762	-0.762	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.001	-0.040	26.594	0.339	0.339	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.057	-0.032	21.677	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.863	0.947	24.037	23.779	23.779	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.013	-0.010	19.560	-1.331	-1.331	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.801	0.878	20.604	26.011	26.011	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.018	0.016	19.982	-1.672	-1.672	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	-0.033	20.003	0.606	0.606	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.017	0.007	22.455	-0.481	-0.481	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.996	0.977	18.939	26.930	26.930	0.000	0.000	0.000	0.000
60	A	62	GLN	0	0.017	0.020	19.455	0.304	0.304	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.016	-0.002	22.848	0.006	0.006	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.918	-0.982	25.337	-20.131	-20.131	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.067	-0.019	23.464	0.353	0.353	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.015	-0.014	23.487	0.741	0.741	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.007	0.002	28.320	0.181	0.181	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.950	-0.980	31.072	-16.755	-16.755	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.018	-0.007	30.753	0.415	0.415	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.060	-0.013	26.837	-0.100	-0.100	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.792	-0.910	31.474	-16.362	-16.362	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.051	-0.034	32.333	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.016	-0.007	32.621	0.382	0.382	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.030	-0.009	28.845	0.377	0.377	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.002	0.003	27.278	-0.520	-0.520	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.024	0.008	23.761	0.221	0.221	0.000	0.000	0.000	0.000
75	A	77	PHE	0	0.012	0.004	15.247	-0.609	-0.609	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.006	-0.007	17.142	0.470	0.470	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.880	-0.929	10.835	-43.752	-43.752	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.031	0.000	13.357	1.810	1.810	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.732	0.867	10.538	37.169	37.169	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.022	0.014	12.011	3.440	3.440	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.855	-0.913	12.954	-38.498	-38.498	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.048	0.015	14.741	2.490	2.490	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.902	0.955	16.521	28.261	28.261	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.067	0.045	19.357	0.745	0.745	0.000	0.000	0.000	0.000
85	A	87	TRP	0	-0.055	-0.036	21.920	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.858	-0.907	25.725	-20.543	-20.543	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.823	0.880	28.786	19.209	19.209	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.944	-0.973	31.305	-18.938	-18.938	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.020	0.019	32.438	0.489	0.489	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.886	-0.938	26.010	-23.422	-23.422	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.788	0.869	24.519	22.588	22.588	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.850	0.917	23.604	23.407	23.407	0.000	0.000	0.000	0.000
93	A	95	SER	0	0.029	0.015	19.659	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.846	-0.917	20.420	-24.361	-24.361	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.049	-0.018	15.865	-1.852	-1.852	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.044	-0.017	18.660	2.816	2.816	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.039	0.018	16.637	-2.368	-2.368	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.815	0.900	15.464	34.578	34.578	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.064	0.032	15.334	-2.327	-2.327	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.837	-0.891	13.001	-37.948	-37.948	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.032	-0.020	14.050	1.305	1.305	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.004	-0.008	17.995	-0.615	-0.615	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.868	-0.921	20.016	-25.978	-25.978	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.004	0.003	22.935	-0.193	-0.193	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.048	-0.031	22.929	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.829	-0.921	27.048	-17.522	-17.522	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.835	-0.902	29.249	-18.062	-18.062	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.938	0.971	31.508	18.003	18.003	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.051	-0.032	31.954	-0.456	-0.456	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.886	0.957	27.563	19.758	19.758	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.836	-0.904	31.717	-16.414	-16.414	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.763	0.843	31.971	17.229	17.229	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.010	0.008	33.474	0.508	0.508	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.905	-0.959	34.885	-15.759	-15.759	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.759	-0.836	34.806	-17.668	-17.668	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.002	-0.020	37.416	0.211	0.211	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.775	0.878	34.070	18.045	18.045	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.056	0.048	39.568	0.095	0.095	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.045	-0.019	33.972	-0.358	-0.358	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.010	0.010	32.922	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.809	0.889	30.242	18.814	18.814	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.021	0.000	25.495	0.525	0.525	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.874	0.914	28.697	17.210	17.210	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.006	0.012	26.961	0.043	0.043	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.047	-0.008	24.516	-0.389	-0.389	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.002	0.012	16.769	-0.516	-0.516	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.024	-0.036	19.005	-1.471	-1.471	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.023	0.018	13.419	0.917	0.917	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.017	-0.012	11.549	-0.624	-0.624	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.008	0.005	7.794	-0.504	-0.504	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.004	-0.006	8.191	-2.585	-2.585	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.024	0.029	6.080	3.849	3.849	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.039	-0.040	9.944	2.216	2.216	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.659	0.762	12.234	33.968	33.968	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.807	-0.901	14.491	-33.996	-33.996	0.000	0.000	0.000	0.000
139	A	141	PRO	0	-0.025	-0.009	15.530	0.450	0.450	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.833	-0.880	17.700	-27.096	-27.096	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.020	-0.007	20.922	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.914	0.955	22.915	22.419	22.419	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.004	-0.027	26.213	-0.459	-0.459	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.064	-0.027	29.004	0.489	0.489	0.000	0.000	0.000	0.000
145	A	147	PRO	0	0.029	-0.004	31.437	0.097	0.097	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.025	-0.006	33.764	0.316	0.316	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.040	0.032	32.348	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.036	-0.016	27.453	-0.352	-0.352	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.059	0.045	24.623	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.051	-0.037	23.140	-0.404	-0.404	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.016	0.027	18.912	0.383	0.383	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.874	0.930	18.525	26.005	26.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.066	0.034	13.155	-0.140	-0.140	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.106	0.059	13.971	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.055	-0.001	6.956	-1.495	-1.495	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.019	0.008	8.022	3.316	3.316	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.023	-0.019	5.946	-10.066	-10.066	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.001	0.012	5.267	7.910	7.910	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.807	-0.886	5.230	-67.039	-67.039	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.919	0.963	7.443	50.936	50.936	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.892	0.951	10.151	32.617	32.617	0.000	0.000	0.000	0.000
162	A	164	GLN	0	0.019	-0.004	12.801	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.005	-0.014	14.513	2.327	2.327	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.047	-0.014	13.892	1.034	1.034	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.755	-0.862	14.018	-36.231	-36.231	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.918	-0.953	7.753	-62.675	-62.675	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.746	0.827	10.407	49.037	49.037	0.000	0.000	0.000	0.000
168	A	170	THR	0	-0.008	-0.020	8.981	-3.800	-3.800	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.027	-0.015	9.836	6.834	6.834	0.000	0.000	0.000	0.000
170	A	172	PHE	0	0.006	0.001	10.406	-4.071	-4.071	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.023	-0.016	11.926	2.166	2.166	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.794	-0.854	13.419	-34.775	-34.775	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.035	-0.022	12.152	0.471	0.471	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.020	0.024	15.531	1.101	1.101	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.016	0.008	17.283	-1.160	-1.160	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.000	-0.027	19.287	1.605	1.605	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.804	0.899	22.154	22.068	22.068	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.771	-0.894	22.861	-25.133	-25.133	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.041	-0.009	16.213	-1.061	-1.061	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.052	-0.040	18.064	-1.756	-1.756	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.845	-0.915	19.861	-23.774	-23.774	0.000	0.000	0.000	0.000
182	A	184	TRP	0	0.041	0.019	11.873	-1.439	-1.439	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.012	-0.016	15.493	-1.188	-1.188	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.015	-0.007	16.214	-1.038	-1.038	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.947	-0.959	17.612	-28.035	-28.035	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.068	-0.014	11.600	-1.165	-1.165	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.857	0.901	13.463	32.919	32.919	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.932	0.967	12.445	30.797	30.797	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.018	-0.009	9.510	1.270	1.270	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.785	-0.868	8.214	-50.868	-50.868	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.019	-0.006	5.219	-3.703	-3.703	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.008	-0.016	5.306	7.507	7.507	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.027	-0.029	5.769	-10.766	-10.766	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.021	0.004	7.494	6.770	6.770	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.000	0.012	10.767	-2.856	-2.856	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.036	0.009	13.020	2.327	2.327	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.923	0.970	15.849	26.835	26.835	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.032	0.013	15.446	-0.377	-0.377	0.000	0.000	0.000	0.000
199	A	201	VAL	0	0.012	0.013	19.064	1.821	1.821	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.032	-0.045	21.957	-0.286	-0.286	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.750	-0.800	24.357	-24.994	-24.994	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.042	-0.036	26.773	0.006	0.006	0.000	0.000	0.000	0.000
203	A	205	TRP	0	0.022	0.011	26.919	0.195	0.195	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.072	-0.037	32.973	0.079	0.079	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.001	0.004	33.943	0.022	0.022	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.046	0.019	35.219	0.225	0.225	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.008	0.014	37.507	0.377	0.377	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.051	0.018	39.024	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.896	-0.939	32.238	-19.361	-19.361	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.985	0.990	34.293	17.647	17.647	0.000	0.000	0.000	0.000
211	A	213	ARG	1	0.952	0.997	26.443	21.391	21.391	0.000	0.000	0.000	0.000
212	A	214	PHE	0	0.078	0.016	24.251	0.316	0.316	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.055	-0.029	22.718	-0.178	-0.178	0.000	0.000	0.000	0.000
214	A	216	THR	0	0.020	0.003	19.205	0.921	0.921	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.795	0.861	18.215	27.159	27.159	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.009	0.007	14.296	0.030	0.030	0.000	0.000	0.000	0.000
217	A	219	GLU	-1	-0.798	-0.859	17.343	-26.236	-26.236	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.012	-0.021	15.520	-0.909	-0.909	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.014	-0.011	16.755	1.911	1.911	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.833	0.893	13.115	41.452	41.452	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.006	0.005	12.132	-2.405	-2.405	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.782	-0.868	9.758	-42.935	-42.935	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.915	0.947	8.749	41.167	41.167	0.000	0.000	0.000	0.000
225	A	227	THR	0	-0.023	-0.019	6.459	-2.508	-2.508	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)