FMO DATABASE

FMODB ID: 55YYZ

Calculation Name: 2JAI-A-Xray547

Preferred Name: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1

Target Type: SINGLE PROTEIN

Ligand Name: citrulline

Ligand 3-letter code: CIR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JAI

Chain ID: A

ChEMBL ID: CHEMBL6036

UniProt ID: O94760

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3792736.209443
FMO2-HF: Nuclear repulsion	3686048.435162
FMO2-HF: Total energy	-106687.774281
FMO2-MP2: Total energy	-106993.556886

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-162.349	-160.197	0.411	-0.828	-1.732	-0.004

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.911

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	10	GLY	0	0.069	0.028	3.843	0.359	1.434	-0.010	-0.450	-0.614	0.000
4	A	11	ARG	1	0.816	0.924	2.532	50.122	50.838	0.404	-0.274	-0.845	-0.003
218	A	225	ASN	0	-0.006	0.001	3.396	5.004	5.365	0.017	-0.104	-0.273	-0.001
5	A	12	ALA	0	0.032	0.018	5.544	-0.633	-0.633	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.024	-0.023	8.954	-0.152	-0.152	0.000	0.000	0.000	0.000
7	A	14	HIS	0	0.005	0.022	11.528	1.191	1.191	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.002	0.009	14.043	-1.281	-1.281	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.013	0.003	16.744	0.971	0.971	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.031	0.008	19.756	-0.350	-0.350	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.834	0.916	22.531	11.223	11.223	0.000	0.000	0.000	0.000
12	A	19	ALA	0	0.046	0.028	26.266	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.004	-0.003	29.321	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	21	PRO	0	-0.056	-0.010	31.665	0.154	0.154	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.897	-0.959	35.189	-8.103	-8.103	0.000	0.000	0.000	0.000
16	A	23	SER	0	-0.093	-0.071	37.764	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	24	LEU	0	0.026	0.013	31.942	0.090	0.090	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.051	0.013	36.126	0.002	0.002	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.041	-0.022	38.594	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	27	HIS	0	-0.040	-0.022	39.138	0.072	0.072	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.025	0.015	33.767	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.076	-0.046	33.300	0.241	0.241	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.836	0.911	34.044	8.477	8.477	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.097	-0.068	33.612	0.356	0.356	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.015	-0.007	35.671	0.257	0.257	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.866	0.932	38.561	7.467	7.467	0.000	0.000	0.000	0.000
27	A	34	GLY	0	0.072	0.036	38.983	0.031	0.031	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.945	-0.989	37.959	-8.207	-8.207	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.966	-0.973	40.189	-7.417	-7.417	0.000	0.000	0.000	0.000
30	A	37	VAL	0	0.003	0.000	35.782	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.855	-0.918	37.762	-8.166	-8.166	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.077	0.020	36.285	-0.312	-0.312	0.000	0.000	0.000	0.000
33	A	40	ALA	0	0.016	0.020	35.536	-0.246	-0.246	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.811	0.881	33.692	8.978	8.978	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.021	0.003	32.140	-0.333	-0.333	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.836	-0.896	30.817	-10.557	-10.557	0.000	0.000	0.000	0.000
37	A	44	ARG	1	0.833	0.901	30.383	9.733	9.733	0.000	0.000	0.000	0.000
38	A	45	GLN	0	-0.003	-0.008	28.578	-0.343	-0.343	0.000	0.000	0.000	0.000
39	A	46	HIS	0	0.045	0.028	25.316	-0.296	-0.296	0.000	0.000	0.000	0.000
40	A	47	GLN	0	0.026	-0.001	25.713	-0.446	-0.446	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.082	-0.029	26.075	-0.260	-0.260	0.000	0.000	0.000	0.000
42	A	49	TYR	0	-0.010	-0.012	19.989	-0.578	-0.578	0.000	0.000	0.000	0.000
43	A	50	VAL	0	0.015	0.006	21.248	-0.867	-0.867	0.000	0.000	0.000	0.000
44	A	51	GLY	0	-0.004	0.005	21.466	-0.451	-0.451	0.000	0.000	0.000	0.000
45	A	52	VAL	0	-0.062	-0.039	18.220	-0.289	-0.289	0.000	0.000	0.000	0.000
46	A	53	LEU	0	0.026	0.006	15.772	-0.749	-0.749	0.000	0.000	0.000	0.000
47	A	54	GLY	0	0.062	0.027	16.747	-0.838	-0.838	0.000	0.000	0.000	0.000
48	A	55	SER	0	-0.065	-0.022	18.729	-0.351	-0.351	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.908	0.966	18.745	14.366	14.366	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.059	-0.043	14.231	-0.342	-0.342	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.010	0.008	14.547	-0.995	-0.995	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.034	0.005	11.661	-0.615	-0.615	0.000	0.000	0.000	0.000
53	A	60	GLN	0	-0.019	-0.019	15.219	1.552	1.552	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.023	0.009	17.602	-0.695	-0.695	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.019	-0.008	20.012	0.739	0.739	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.910	-0.966	22.246	-12.456	-12.456	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.030	-0.014	24.220	0.572	0.572	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.015	0.007	27.082	0.107	0.107	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.070	0.048	30.788	-0.141	-0.141	0.000	0.000	0.000	0.000
60	A	67	ASP	-1	-0.814	-0.901	32.472	-8.899	-8.899	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.764	-0.883	34.781	-8.624	-8.624	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.108	-0.063	37.149	0.120	0.120	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.051	-0.034	32.197	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.054	0.026	33.341	-0.301	-0.301	0.000	0.000	0.000	0.000
65	A	72	ASP	-1	-0.804	-0.913	30.571	-9.986	-9.986	0.000	0.000	0.000	0.000
66	A	73	CYS	0	-0.097	-0.029	29.070	-0.449	-0.449	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.046	0.024	26.993	-0.334	-0.334	0.000	0.000	0.000	0.000
68	A	75	PHE	0	-0.009	0.005	25.111	-0.617	-0.617	0.000	0.000	0.000	0.000
69	A	76	VAL	0	0.023	0.010	21.372	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.759	-0.838	18.216	-17.434	-17.434	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.837	-0.922	20.739	-13.424	-13.424	0.000	0.000	0.000	0.000
72	A	79	VAL	0	-0.014	-0.001	23.097	0.209	0.209	0.000	0.000	0.000	0.000
73	A	80	ALA	0	-0.014	-0.014	19.240	0.260	0.260	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.008	0.023	15.181	-0.386	-0.386	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.013	-0.011	11.992	0.641	0.641	0.000	0.000	0.000	0.000
76	A	83	CYS	0	-0.053	-0.021	9.671	-2.211	-2.211	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.807	-0.875	6.619	-39.128	-39.128	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.908	-0.950	9.333	-26.245	-26.245	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.024	-0.002	12.552	2.894	2.894	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.005	-0.004	14.392	-0.980	-0.980	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.022	0.002	17.132	1.019	1.019	0.000	0.000	0.000	0.000
82	A	89	ILE	0	0.005	0.000	19.583	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	90	THR	0	-0.025	-0.027	21.642	0.491	0.491	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.845	0.908	24.112	10.526	10.526	0.000	0.000	0.000	0.000
85	A	92	PRO	0	0.040	0.031	26.705	0.211	0.211	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.042	0.027	28.272	0.469	0.469	0.000	0.000	0.000	0.000
87	A	94	ALA	0	-0.047	-0.019	30.405	0.416	0.416	0.000	0.000	0.000	0.000
88	A	95	PRO	0	-0.023	-0.036	32.507	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	96	SER	0	0.016	0.007	34.778	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.827	0.866	26.409	11.706	11.706	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.808	0.905	30.489	9.672	9.672	0.000	0.000	0.000	0.000
92	A	99	LYS	1	0.943	0.985	30.944	9.127	9.127	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.829	-0.901	28.198	-11.158	-11.158	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.006	0.000	25.767	-0.348	-0.348	0.000	0.000	0.000	0.000
95	A	102	ASP	-1	-0.916	-0.949	26.574	-10.510	-10.510	0.000	0.000	0.000	0.000
96	A	103	MET	0	-0.014	-0.024	27.677	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	104	MET	0	0.008	0.026	21.202	-0.499	-0.499	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.865	0.910	22.717	11.126	11.126	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.793	-0.878	23.600	-11.750	-11.750	0.000	0.000	0.000	0.000
100	A	107	ALA	0	0.003	-0.001	22.376	-0.150	-0.150	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.001	-0.009	17.449	-0.604	-0.604	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.844	-0.899	19.663	-12.725	-12.725	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.764	0.870	22.048	11.414	11.414	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.022	-0.006	16.510	-0.078	-0.078	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.055	-0.012	17.272	-1.676	-1.676	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.021	0.024	13.872	-0.610	-0.610	0.000	0.000	0.000	0.000
107	A	114	ASN	0	-0.053	-0.037	15.709	2.127	2.127	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.002	0.000	18.296	-0.482	-0.482	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.020	0.017	20.218	0.624	0.624	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.850	-0.933	22.337	-11.535	-11.535	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.017	0.008	23.422	0.516	0.516	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.850	0.903	26.340	11.181	11.181	0.000	0.000	0.000	0.000
113	A	120	ASP	-1	-0.808	-0.880	29.436	-10.006	-10.006	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.856	-0.926	31.192	-9.361	-9.361	0.000	0.000	0.000	0.000
115	A	122	ASN	0	-0.046	-0.043	33.350	0.245	0.245	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.004	0.024	27.784	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	124	THR	0	-0.081	-0.046	28.660	0.294	0.294	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.006	-0.006	21.086	-0.192	-0.192	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.748	-0.848	24.561	-11.672	-11.672	0.000	0.000	0.000	0.000
120	A	127	GLY	0	0.055	0.020	20.344	-0.301	-0.301	0.000	0.000	0.000	0.000
121	A	128	GLY	0	0.045	0.021	19.463	-0.911	-0.911	0.000	0.000	0.000	0.000
122	A	129	ASP	-1	-0.768	-0.874	21.394	-12.920	-12.920	0.000	0.000	0.000	0.000
123	A	130	VAL	0	-0.048	-0.008	15.790	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	131	LEU	0	0.010	0.011	15.039	-0.746	-0.746	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.023	0.017	7.197	-0.225	-0.225	0.000	0.000	0.000	0.000
126	A	133	THR	0	0.028	-0.023	10.959	-1.527	-1.527	0.000	0.000	0.000	0.000
127	A	134	GLY	0	-0.048	-0.026	6.784	-2.196	-2.196	0.000	0.000	0.000	0.000
128	A	135	ARG	0	-0.037	0.001	6.552	-3.998	-3.998	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.782	-0.838	9.351	-18.795	-18.795	0.000	0.000	0.000	0.000
130	A	137	PHE	0	-0.005	-0.008	12.262	-1.126	-1.126	0.000	0.000	0.000	0.000
131	A	138	PHE	0	0.036	0.023	14.755	1.234	1.234	0.000	0.000	0.000	0.000
132	A	139	VAL	0	0.003	-0.009	17.806	-0.220	-0.220	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.004	-0.002	20.369	0.647	0.647	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.047	-0.025	23.483	0.151	0.151	0.000	0.000	0.000	0.000
135	A	142	SER	0	0.065	0.012	26.830	0.368	0.368	0.000	0.000	0.000	0.000
136	A	143	LYS	1	0.869	0.925	28.961	9.699	9.699	0.000	0.000	0.000	0.000
137	A	144	ARG	1	0.817	0.914	27.949	11.230	11.230	0.000	0.000	0.000	0.000
138	A	145	THR	0	0.035	0.001	23.632	0.039	0.039	0.000	0.000	0.000	0.000
139	A	146	ASN	0	0.016	-0.002	27.022	-0.141	-0.141	0.000	0.000	0.000	0.000
140	A	147	GLN	0	0.016	-0.019	26.639	-0.478	-0.478	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.830	0.906	26.517	10.651	10.651	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.042	0.008	25.711	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	150	ALA	0	0.014	0.000	22.280	-0.589	-0.589	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.858	-0.911	21.838	-11.856	-11.856	0.000	0.000	0.000	0.000
145	A	152	ILE	0	0.004	0.002	22.918	-0.289	-0.289	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.032	0.005	16.463	-0.364	-0.364	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.006	-0.008	18.263	-0.880	-0.880	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.915	-0.958	18.871	-14.150	-14.150	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.002	-0.007	17.271	0.104	0.104	0.000	0.000	0.000	0.000
150	A	157	PHE	0	-0.047	-0.031	13.608	-0.501	-0.501	0.000	0.000	0.000	0.000
151	A	158	LYS	1	0.819	0.896	14.823	14.261	14.261	0.000	0.000	0.000	0.000
152	A	159	ASP	-1	-0.918	-0.937	11.758	-22.292	-22.292	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.134	-0.094	6.577	-1.504	-1.504	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.010	0.015	12.835	1.648	1.648	0.000	0.000	0.000	0.000
155	A	162	VAL	0	-0.004	-0.017	14.854	-0.939	-0.939	0.000	0.000	0.000	0.000
156	A	163	SER	0	0.024	0.021	17.604	1.129	1.129	0.000	0.000	0.000	0.000
157	A	164	THR	0	-0.012	-0.008	20.168	-0.306	-0.306	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.048	0.008	21.488	0.280	0.280	0.000	0.000	0.000	0.000
159	A	166	PRO	0	-0.067	-0.020	24.444	0.114	0.114	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.020	-0.012	25.737	0.417	0.417	0.000	0.000	0.000	0.000
161	A	168	ALA	0	-0.017	0.009	25.227	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.833	-0.897	27.048	-9.813	-9.813	0.000	0.000	0.000	0.000
163	A	170	GLY	0	-0.025	-0.011	28.774	-0.378	-0.378	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.075	-0.042	27.747	0.302	0.302	0.000	0.000	0.000	0.000
165	A	172	HIS	1	0.841	0.930	23.627	12.924	12.924	0.000	0.000	0.000	0.000
166	A	173	LEU	0	0.054	0.016	19.862	0.206	0.206	0.000	0.000	0.000	0.000
167	A	174	LYS	1	0.809	0.909	16.914	18.111	18.111	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.015	-0.005	21.586	-0.075	-0.075	0.000	0.000	0.000	0.000
169	A	176	PHE	0	-0.009	0.008	23.895	0.339	0.339	0.000	0.000	0.000	0.000
170	A	177	CYS	0	-0.055	-0.031	19.511	-0.245	-0.245	0.000	0.000	0.000	0.000
171	A	178	SER	0	0.035	0.016	16.463	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	179	MET	0	-0.018	0.017	10.515	0.709	0.709	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.041	0.008	13.585	-0.156	-0.156	0.000	0.000	0.000	0.000
174	A	181	GLY	0	0.020	-0.001	9.732	0.313	0.313	0.000	0.000	0.000	0.000
175	A	182	PRO	0	-0.021	-0.008	5.846	-0.575	-0.575	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.058	-0.053	7.879	3.432	3.432	0.000	0.000	0.000	0.000
177	A	184	LEU	0	-0.009	0.020	10.734	2.117	2.117	0.000	0.000	0.000	0.000
178	A	185	ILE	0	0.052	0.018	13.267	-0.859	-0.859	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.022	0.003	15.712	0.912	0.912	0.000	0.000	0.000	0.000
180	A	187	ILE	0	-0.054	-0.028	18.323	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	188	GLY	0	0.076	0.044	21.552	0.335	0.335	0.000	0.000	0.000	0.000
182	A	189	SER	0	-0.009	-0.028	25.273	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.077	-0.056	28.282	0.422	0.422	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.833	-0.900	29.483	-9.314	-9.314	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.020	-0.040	29.964	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.038	0.034	25.408	-0.314	-0.314	0.000	0.000	0.000	0.000
187	A	194	GLN	0	-0.007	-0.019	24.850	-0.456	-0.456	0.000	0.000	0.000	0.000
188	A	195	LYS	1	0.779	0.859	26.919	9.497	9.497	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.024	0.008	24.385	-0.170	-0.170	0.000	0.000	0.000	0.000
190	A	197	LEU	0	0.006	0.012	20.291	-0.452	-0.452	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.880	0.936	22.468	10.681	10.681	0.000	0.000	0.000	0.000
192	A	199	ILE	0	-0.015	-0.014	24.570	-0.024	-0.024	0.000	0.000	0.000	0.000
193	A	200	MET	0	-0.011	-0.001	19.397	-0.365	-0.365	0.000	0.000	0.000	0.000
194	A	201	GLN	0	-0.009	-0.005	18.559	-0.872	-0.872	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.046	-0.023	21.020	0.303	0.303	0.000	0.000	0.000	0.000
196	A	203	MET	0	-0.079	-0.024	21.244	0.435	0.435	0.000	0.000	0.000	0.000
197	A	204	SER	0	-0.015	-0.019	15.821	-0.235	-0.235	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.924	-0.954	18.099	-15.022	-15.022	0.000	0.000	0.000	0.000
199	A	206	HIS	0	-0.099	-0.044	12.063	0.068	0.068	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.818	0.884	15.018	18.379	18.379	0.000	0.000	0.000	0.000
201	A	208	TYR	0	0.016	-0.013	11.594	-2.179	-2.179	0.000	0.000	0.000	0.000
202	A	209	ASP	-1	-0.835	-0.891	14.636	-17.319	-17.319	0.000	0.000	0.000	0.000
203	A	210	LYS	0	-0.030	-0.029	16.344	-0.594	-0.594	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.029	-0.013	17.359	0.407	0.407	0.000	0.000	0.000	0.000
205	A	212	THR	0	-0.001	-0.010	19.571	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	213	VAL	0	-0.006	-0.001	22.174	0.291	0.291	0.000	0.000	0.000	0.000
207	A	214	PRO	0	-0.034	0.000	24.899	0.144	0.144	0.000	0.000	0.000	0.000
208	A	215	ASP	-1	-0.790	-0.866	27.624	-10.399	-10.399	0.000	0.000	0.000	0.000
209	A	216	ASP	-1	-0.765	-0.878	26.192	-11.901	-11.901	0.000	0.000	0.000	0.000
210	A	217	ILE	0	0.031	0.026	25.229	-0.586	-0.586	0.000	0.000	0.000	0.000
211	A	218	ALA	0	-0.001	-0.001	24.561	-0.397	-0.397	0.000	0.000	0.000	0.000
212	A	219	ALA	0	-0.007	0.024	21.821	-0.590	-0.590	0.000	0.000	0.000	0.000
213	A	220	ASN	0	-0.034	-0.002	20.182	-0.974	-0.974	0.000	0.000	0.000	0.000
214	A	221	CYS	0	-0.036	-0.027	16.848	0.214	0.214	0.000	0.000	0.000	0.000
215	A	222	ILE	0	0.027	0.007	13.874	-0.746	-0.746	0.000	0.000	0.000	0.000
216	A	223	TYR	0	-0.026	-0.022	6.782	-1.677	-1.677	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.020	-0.009	9.409	-1.084	-1.084	0.000	0.000	0.000	0.000
219	A	226	ILE	0	0.041	0.022	6.729	-3.170	-3.170	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.035	0.012	7.867	0.395	0.395	0.000	0.000	0.000	0.000
221	A	228	ASN	0	-0.059	-0.050	9.477	1.291	1.291	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.855	0.949	11.325	20.089	20.089	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.007	0.021	8.769	0.944	0.944	0.000	0.000	0.000	0.000
224	A	231	HIS	0	0.037	0.042	7.370	-3.299	-3.299	0.000	0.000	0.000	0.000
225	A	232	VAL	0	-0.012	-0.007	10.048	2.296	2.296	0.000	0.000	0.000	0.000
226	A	233	LEU	0	-0.008	-0.004	12.342	-1.315	-1.315	0.000	0.000	0.000	0.000
227	A	234	LEU	0	-0.001	0.014	15.105	1.209	1.209	0.000	0.000	0.000	0.000
228	A	235	HIS	0	0.000	-0.018	17.960	-0.469	-0.469	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.823	0.876	20.590	12.289	12.289	0.000	0.000	0.000	0.000
230	A	237	THR	0	-0.035	-0.030	24.371	-0.168	-0.168	0.000	0.000	0.000	0.000
231	A	238	PRO	0	0.008	-0.009	26.572	0.110	0.110	0.000	0.000	0.000	0.000
232	A	239	GLU	-1	-0.874	-0.929	29.115	-10.121	-10.121	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.771	-0.857	27.635	-11.096	-11.096	0.000	0.000	0.000	0.000
234	A	241	TYR	0	-0.009	-0.039	27.599	0.142	0.142	0.000	0.000	0.000	0.000
235	A	242	PRO	0	0.022	0.019	28.204	-0.388	-0.388	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.846	-0.912	29.257	-9.795	-9.795	0.000	0.000	0.000	0.000
237	A	244	SER	0	0.017	-0.047	24.928	-0.338	-0.338	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.016	0.008	24.423	-0.547	-0.547	0.000	0.000	0.000	0.000
239	A	246	LYS	1	0.819	0.888	24.426	9.410	9.410	0.000	0.000	0.000	0.000
240	A	247	VAL	0	-0.055	-0.014	22.017	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	248	TYR	0	-0.001	-0.041	18.295	-0.818	-0.818	0.000	0.000	0.000	0.000
242	A	249	GLU	-1	-0.892	-0.940	20.017	-12.184	-12.184	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.945	0.976	21.096	13.365	13.365	0.000	0.000	0.000	0.000
244	A	251	LEU	0	-0.014	-0.004	15.339	-0.100	-0.100	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.797	0.878	17.488	12.575	12.575	0.000	0.000	0.000	0.000
246	A	253	ASP	-1	-0.909	-0.935	13.410	-17.879	-17.879	0.000	0.000	0.000	0.000
247	A	254	HIS	0	-0.059	-0.043	12.083	-0.811	-0.811	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.030	-0.016	14.026	1.394	1.394	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.012	0.003	15.963	-0.623	-0.623	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.067	-0.042	17.129	0.712	0.712	0.000	0.000	0.000	0.000
251	A	258	PRO	0	0.020	0.026	20.095	-0.243	-0.243	0.000	0.000	0.000	0.000
252	A	259	VAL	0	-0.005	-0.017	21.265	0.194	0.194	0.000	0.000	0.000	0.000
253	A	260	SER	0	-0.048	-0.022	24.035	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	261	MET	0	-0.012	-0.015	24.189	-0.088	-0.088	0.000	0.000	0.000	0.000
255	A	262	SER	0	0.034	0.013	27.954	0.261	0.261	0.000	0.000	0.000	0.000
256	A	263	GLU	-1	-0.800	-0.862	31.404	-8.652	-8.652	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.022	0.002	27.679	0.134	0.134	0.000	0.000	0.000	0.000
258	A	265	GLU	-1	-0.753	-0.832	29.581	-10.749	-10.749	0.000	0.000	0.000	0.000
259	A	266	LYS	1	0.759	0.879	30.766	8.830	8.830	0.000	0.000	0.000	0.000
260	A	267	VAL	0	-0.064	-0.038	31.642	0.306	0.306	0.000	0.000	0.000	0.000
261	A	268	ASP	-1	-0.802	-0.863	29.930	-10.250	-10.250	0.000	0.000	0.000	0.000
262	A	269	GLY	0	0.006	0.004	27.186	-0.467	-0.467	0.000	0.000	0.000	0.000
263	A	270	LEU	0	-0.028	-0.028	23.467	0.125	0.125	0.000	0.000	0.000	0.000
264	A	271	LEU	0	-0.002	-0.004	20.121	-0.055	-0.055	0.000	0.000	0.000	0.000
265	A	272	THR	0	-0.055	-0.053	17.117	-0.102	-0.102	0.000	0.000	0.000	0.000
266	A	273	CYS	0	-0.043	-0.012	19.328	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	274	CYS	0	-0.015	0.013	22.035	0.545	0.545	0.000	0.000	0.000	0.000
268	A	275	SER	0	-0.024	-0.030	18.018	-0.223	-0.223	0.000	0.000	0.000	0.000
269	A	276	VAL	0	0.018	0.026	16.095	-0.254	-0.254	0.000	0.000	0.000	0.000
270	A	277	LEU	0	-0.010	-0.009	12.322	0.104	0.104	0.000	0.000	0.000	0.000
271	A	278	ILE	0	0.020	0.004	11.652	-0.649	-0.649	0.000	0.000	0.000	0.000
272	A	279	ASN	0	-0.002	-0.016	6.211	-0.985	-0.985	0.000	0.000	0.000	0.000
273	A	280	LYS	0	-0.042	-0.027	9.203	-7.461	-7.461	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)