FMO DATABASE

FMODB ID: RM3V8

Calculation Name: 1DB3-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1DB3

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC88

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5282885.268911
FMO2-HF: Nuclear repulsion	5149888.307567
FMO2-HF: Total energy	-132996.961343
FMO2-MP2: Total energy	-133384.720499

3D Structure

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:SER)

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

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.
-125.981	-124.59	13.308	-7.826	-6.872	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.779 / q_NPA : 0.866

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	VAL	0	0.003	0.010	3.801	-3.197	-2.037	0.003	-0.540	-0.622	-0.001
25	A	25	GLY	0	0.011	0.015	3.961	-6.332	-5.683	0.000	-0.306	-0.344	-0.001
26	A	26	TYR	0	-0.042	-0.043	1.699	-39.771	-41.914	12.641	-6.258	-4.239	-0.074
27	A	27	GLU	-1	-0.899	-0.913	3.477	-40.473	-39.840	0.019	-0.122	-0.531	0.000
28	A	28	VAL	0	0.013	0.013	4.862	1.772	1.781	-0.001	-0.006	-0.001	0.000
35	A	56	LYS	1	0.919	0.976	2.448	51.977	53.060	0.646	-0.594	-1.135	0.007
4	A	4	ALA	0	0.001	0.006	6.463	3.623	3.623	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.003	-0.004	9.330	0.010	0.010	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.006	0.003	12.077	0.730	0.730	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.011	-0.010	14.991	0.195	0.195	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.063	0.033	18.713	0.131	0.131	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.059	-0.038	14.429	0.133	0.133	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.024	-0.027	17.662	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.035	20.217	0.598	0.598	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.029	-0.004	20.469	-0.329	-0.329	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.775	-0.874	20.219	-13.539	-13.539	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.015	17.136	-0.836	-0.836	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.013	-0.009	15.643	-1.136	-1.136	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.041	0.001	15.503	-0.774	-0.774	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.002	0.015	13.156	-0.813	-0.813	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.019	-0.002	11.411	-1.928	-1.928	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.851	-0.904	10.527	-18.661	-18.661	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.010	0.002	11.129	-1.497	-1.497	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.004	0.002	7.895	-1.394	-1.394	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.069	-0.045	6.612	-4.573	-4.573	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.909	-0.939	7.038	-27.332	-27.332	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.860	0.946	6.443	24.240	24.240	0.000	0.000	0.000	0.000
29	A	29	HIS	1	0.800	0.867	8.313	31.053	31.053	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.036	0.013	11.298	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.018	0.010	14.780	0.141	0.141	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.929	0.960	18.572	12.800	12.800	0.000	0.000	0.000	0.000
33	A	33	ARG	0	-0.080	-0.072	21.572	-1.030	-1.030	0.000	0.000	0.000	0.000
34	A	55	PRO	1	0.887	0.915	9.324	23.748	23.748	0.000	0.000	0.000	0.000
36	A	57	PHE	0	0.050	0.024	7.206	-1.497	-1.497	0.000	0.000	0.000	0.000
37	A	58	HIS	0	-0.019	-0.011	8.919	-0.804	-0.804	0.000	0.000	0.000	0.000
38	A	59	LEU	0	0.003	0.006	12.453	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	60	HIS	0	0.039	0.030	14.235	-1.092	-1.092	0.000	0.000	0.000	0.000
40	A	61	TYR	0	0.022	0.006	18.023	0.278	0.278	0.000	0.000	0.000	0.000
41	A	62	GLY	0	0.027	-0.004	21.649	-0.304	-0.304	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.788	-0.847	22.807	-11.842	-11.842	0.000	0.000	0.000	0.000
43	A	64	LEU	0	-0.023	-0.004	21.110	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	65	SER	0	0.029	0.006	24.911	0.235	0.235	0.000	0.000	0.000	0.000
45	A	66	ASP	-1	-0.874	-0.945	26.690	-11.507	-11.507	0.000	0.000	0.000	0.000
46	A	67	THR	0	0.058	0.003	25.473	-0.579	-0.579	0.000	0.000	0.000	0.000
47	A	68	SER	0	-0.003	0.026	24.671	-0.705	-0.705	0.000	0.000	0.000	0.000
48	A	69	ASN	0	-0.014	-0.025	22.562	-0.916	-0.916	0.000	0.000	0.000	0.000
49	A	70	LEU	0	-0.007	0.006	20.767	-0.818	-0.818	0.000	0.000	0.000	0.000
50	A	71	THR	0	0.034	0.002	19.664	-1.010	-1.010	0.000	0.000	0.000	0.000
51	A	72	ARG	1	0.765	0.858	18.463	14.885	14.885	0.000	0.000	0.000	0.000
52	A	73	ILE	0	-0.031	-0.011	16.073	-0.957	-0.957	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.032	0.007	15.339	-1.630	-1.630	0.000	0.000	0.000	0.000
54	A	75	ARG	1	0.967	0.992	14.741	15.913	15.913	0.000	0.000	0.000	0.000
55	A	76	GLU	-1	-0.886	-0.913	14.478	-17.878	-17.878	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.059	-0.031	10.492	-1.659	-1.659	0.000	0.000	0.000	0.000
57	A	78	GLN	0	-0.045	-0.021	9.828	-3.389	-3.389	0.000	0.000	0.000	0.000
58	A	79	PRO	0	0.004	0.004	9.424	-3.215	-3.215	0.000	0.000	0.000	0.000
59	A	80	ASP	-1	-0.806	-0.890	6.523	-42.826	-42.826	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.766	-0.804	9.652	-27.188	-27.188	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.006	-0.001	11.621	-0.845	-0.845	0.000	0.000	0.000	0.000
62	A	83	TYR	0	-0.013	-0.040	10.877	1.670	1.670	0.000	0.000	0.000	0.000
63	A	84	ASN	0	0.028	0.012	16.102	0.661	0.661	0.000	0.000	0.000	0.000
64	A	85	LEU	0	-0.004	-0.002	17.861	0.656	0.656	0.000	0.000	0.000	0.000
65	A	86	GLY	0	0.071	0.037	21.070	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	87	ALA	0	-0.008	0.019	24.261	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	88	MET	0	-0.018	0.001	25.032	0.083	0.083	0.000	0.000	0.000	0.000
68	A	89	SER	0	-0.045	-0.040	28.088	0.233	0.233	0.000	0.000	0.000	0.000
69	A	90	HIS	0	-0.031	-0.048	31.922	0.115	0.115	0.000	0.000	0.000	0.000
70	A	91	VAL	0	0.010	0.018	34.747	0.093	0.093	0.000	0.000	0.000	0.000
71	A	92	ALA	0	-0.049	-0.017	30.231	0.092	0.092	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.021	0.011	31.257	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	94	SER	0	-0.076	-0.049	33.516	0.187	0.187	0.000	0.000	0.000	0.000
74	A	95	PHE	0	-0.031	-0.013	35.498	0.247	0.247	0.000	0.000	0.000	0.000
75	A	96	GLU	-1	-0.767	-0.825	30.971	-10.097	-10.097	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.013	0.004	35.739	0.167	0.167	0.000	0.000	0.000	0.000
77	A	98	PRO	0	0.014	-0.018	36.125	-0.206	-0.206	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.940	-0.960	36.216	-8.422	-8.422	0.000	0.000	0.000	0.000
79	A	100	TYR	0	-0.033	-0.029	28.807	-0.200	-0.200	0.000	0.000	0.000	0.000
80	A	101	THR	0	0.010	-0.021	31.666	-0.203	-0.203	0.000	0.000	0.000	0.000
81	A	102	ALA	0	-0.023	-0.012	31.186	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.795	-0.883	31.312	-10.560	-10.560	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.005	-0.009	26.846	-0.380	-0.380	0.000	0.000	0.000	0.000
84	A	105	ASP	-1	-0.805	-0.901	26.599	-11.734	-11.734	0.000	0.000	0.000	0.000
85	A	106	ALA	0	-0.038	-0.013	28.103	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	107	MET	0	-0.014	-0.009	28.716	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	108	GLY	0	0.040	0.018	26.016	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	109	THR	0	-0.036	-0.025	23.963	-0.430	-0.430	0.000	0.000	0.000	0.000
89	A	110	LEU	0	0.000	0.006	24.452	-0.388	-0.388	0.000	0.000	0.000	0.000
90	A	111	ARG	1	0.779	0.878	25.423	10.754	10.754	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.023	-0.014	19.197	-0.533	-0.533	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.015	0.010	21.132	-0.680	-0.680	0.000	0.000	0.000	0.000
93	A	114	GLU	-1	-0.800	-0.896	22.648	-12.066	-12.066	0.000	0.000	0.000	0.000
94	A	115	ALA	0	-0.029	-0.005	20.860	-0.117	-0.117	0.000	0.000	0.000	0.000
95	A	116	ILE	0	-0.028	-0.023	17.301	-0.642	-0.642	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.854	0.929	19.516	12.225	12.225	0.000	0.000	0.000	0.000
97	A	118	PHE	0	-0.049	-0.020	22.340	0.090	0.090	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.074	-0.036	17.289	0.061	0.061	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.008	0.024	18.316	-0.666	-0.666	0.000	0.000	0.000	0.000
100	A	121	LEU	0	-0.035	-0.021	13.702	-0.764	-0.764	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.793	-0.898	16.398	-15.382	-15.382	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.908	0.954	16.778	16.783	16.783	0.000	0.000	0.000	0.000
103	A	124	LYS	1	0.796	0.901	7.632	34.305	34.305	0.000	0.000	0.000	0.000
104	A	125	THR	0	-0.047	-0.038	12.732	-1.177	-1.177	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.813	0.905	13.007	22.379	22.379	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.014	-0.005	14.902	-0.863	-0.863	0.000	0.000	0.000	0.000
107	A	128	TYR	0	0.046	0.007	16.826	0.737	0.737	0.000	0.000	0.000	0.000
108	A	129	GLN	0	-0.019	-0.014	18.528	-0.150	-0.150	0.000	0.000	0.000	0.000
109	A	130	ALA	0	0.002	0.005	21.622	0.307	0.307	0.000	0.000	0.000	0.000
110	A	131	SER	0	0.040	0.022	23.109	0.617	0.617	0.000	0.000	0.000	0.000
111	A	132	THR	0	-0.017	-0.015	26.525	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	133	SER	0	0.048	0.026	29.269	0.301	0.301	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.768	-0.863	32.224	-8.824	-8.824	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.038	-0.012	30.264	0.252	0.252	0.000	0.000	0.000	0.000
115	A	136	TYR	0	0.016	-0.009	32.504	0.089	0.089	0.000	0.000	0.000	0.000
116	A	137	GLY	0	-0.025	-0.005	36.873	0.232	0.232	0.000	0.000	0.000	0.000
117	A	138	LEU	0	-0.029	-0.009	39.375	0.112	0.112	0.000	0.000	0.000	0.000
118	A	139	VAL	0	-0.043	-0.006	39.017	0.137	0.137	0.000	0.000	0.000	0.000
119	A	140	GLN	0	-0.034	-0.017	40.983	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.856	-0.913	39.208	-7.866	-7.866	0.000	0.000	0.000	0.000
121	A	142	ILE	0	0.007	0.013	39.879	-0.190	-0.190	0.000	0.000	0.000	0.000
122	A	143	PRO	0	0.004	0.007	36.037	0.174	0.174	0.000	0.000	0.000	0.000
123	A	144	GLN	0	-0.036	-0.044	35.059	-0.142	-0.142	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.907	0.950	32.791	8.170	8.170	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.802	-0.919	28.637	-10.466	-10.466	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.013	-0.007	31.890	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.068	-0.012	35.339	0.173	0.173	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.005	0.005	36.052	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	150	PHE	0	0.002	-0.007	31.150	0.036	0.036	0.000	0.000	0.000	0.000
130	A	151	TYR	0	-0.020	-0.023	37.197	0.259	0.259	0.000	0.000	0.000	0.000
131	A	152	PRO	0	0.027	0.015	36.383	0.040	0.040	0.000	0.000	0.000	0.000
132	A	153	ARG	1	0.959	0.972	38.439	7.344	7.344	0.000	0.000	0.000	0.000
133	A	154	SER	0	0.025	0.020	36.692	0.098	0.098	0.000	0.000	0.000	0.000
134	A	155	PRO	0	0.047	0.007	37.913	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	156	TYR	0	0.010	-0.005	28.749	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	157	ALA	0	0.031	0.016	33.363	-0.263	-0.263	0.000	0.000	0.000	0.000
137	A	158	VAL	0	-0.013	-0.010	34.306	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.011	0.012	32.342	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.909	0.947	25.660	11.556	11.556	0.000	0.000	0.000	0.000
140	A	161	LEU	0	-0.006	0.008	30.184	-0.242	-0.242	0.000	0.000	0.000	0.000
141	A	162	TYR	0	-0.005	-0.001	30.108	0.028	0.028	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.021	0.010	26.862	-0.198	-0.198	0.000	0.000	0.000	0.000
143	A	164	TYR	0	0.016	0.015	26.997	-0.419	-0.419	0.000	0.000	0.000	0.000
144	A	165	TRP	0	0.054	0.007	28.160	-0.317	-0.317	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.031	0.002	27.028	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	167	THR	0	-0.005	-0.021	23.055	-0.444	-0.444	0.000	0.000	0.000	0.000
147	A	168	VAL	0	-0.068	-0.017	25.507	-0.350	-0.350	0.000	0.000	0.000	0.000
148	A	169	ASN	0	0.006	0.000	27.890	-0.144	-0.144	0.000	0.000	0.000	0.000
149	A	170	TYR	0	-0.024	-0.052	24.896	0.141	0.141	0.000	0.000	0.000	0.000
150	A	171	ARG	1	0.793	0.878	24.225	11.942	11.942	0.000	0.000	0.000	0.000
151	A	172	GLU	-1	-0.974	-0.998	25.477	-10.350	-10.350	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.068	-0.039	28.978	0.348	0.348	0.000	0.000	0.000	0.000
153	A	174	TYR	0	-0.049	-0.033	25.463	0.245	0.245	0.000	0.000	0.000	0.000
154	A	175	GLY	0	-0.001	0.015	24.780	-0.375	-0.375	0.000	0.000	0.000	0.000
155	A	176	MET	0	-0.046	-0.003	20.887	-0.454	-0.454	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.016	-0.025	17.422	0.251	0.251	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.003	0.008	18.720	-0.865	-0.865	0.000	0.000	0.000	0.000
158	A	179	CYS	0	-0.043	-0.017	19.337	0.449	0.449	0.000	0.000	0.000	0.000
159	A	180	ASN	0	0.014	0.006	21.642	-0.562	-0.562	0.000	0.000	0.000	0.000
160	A	181	GLY	0	0.064	0.022	22.735	0.143	0.143	0.000	0.000	0.000	0.000
161	A	182	ILE	0	-0.040	-0.025	23.565	0.088	0.088	0.000	0.000	0.000	0.000
162	A	183	LEU	0	-0.036	-0.008	22.574	0.160	0.160	0.000	0.000	0.000	0.000
163	A	184	PHE	0	0.076	0.033	26.737	0.366	0.366	0.000	0.000	0.000	0.000
164	A	185	ASN	0	-0.056	-0.016	28.230	-0.526	-0.526	0.000	0.000	0.000	0.000
165	A	186	HIS	1	0.837	0.883	24.027	11.966	11.966	0.000	0.000	0.000	0.000
166	A	187	GLU	-1	-0.750	-0.828	27.410	-10.050	-10.050	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.040	0.001	24.665	-0.523	-0.523	0.000	0.000	0.000	0.000
168	A	189	PRO	0	0.074	0.022	25.285	0.224	0.224	0.000	0.000	0.000	0.000
169	A	190	ARG	1	0.794	0.872	18.071	14.887	14.887	0.000	0.000	0.000	0.000
170	A	191	ARG	1	0.774	0.887	25.625	10.314	10.314	0.000	0.000	0.000	0.000
171	A	192	GLY	0	0.045	0.018	28.171	0.201	0.201	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.826	-0.933	30.397	-8.502	-8.502	0.000	0.000	0.000	0.000
173	A	194	THR	0	0.004	0.008	33.846	0.166	0.166	0.000	0.000	0.000	0.000
174	A	195	PHE	0	-0.045	-0.016	30.364	0.139	0.139	0.000	0.000	0.000	0.000
175	A	196	VAL	0	0.006	-0.011	34.567	0.041	0.041	0.000	0.000	0.000	0.000
176	A	197	THR	0	-0.021	-0.027	32.504	0.171	0.171	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.844	0.910	29.192	9.904	9.904	0.000	0.000	0.000	0.000
178	A	199	LYS	1	0.916	0.966	34.179	7.469	7.469	0.000	0.000	0.000	0.000
179	A	200	ILE	0	-0.034	-0.011	37.787	0.191	0.191	0.000	0.000	0.000	0.000
180	A	201	THR	0	-0.016	-0.039	34.157	0.120	0.120	0.000	0.000	0.000	0.000
181	A	202	ARG	1	0.883	0.951	35.411	8.320	8.320	0.000	0.000	0.000	0.000
182	A	203	ALA	0	0.034	0.020	37.263	0.129	0.129	0.000	0.000	0.000	0.000
183	A	204	ILE	0	-0.042	-0.020	39.952	0.178	0.178	0.000	0.000	0.000	0.000
184	A	205	ALA	0	0.028	0.005	37.658	0.136	0.136	0.000	0.000	0.000	0.000
185	A	206	ASN	0	-0.007	-0.031	39.419	0.017	0.017	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.066	-0.015	41.961	0.168	0.168	0.000	0.000	0.000	0.000
187	A	208	ALA	0	-0.013	-0.002	42.361	0.149	0.149	0.000	0.000	0.000	0.000
188	A	209	GLN	0	-0.034	-0.043	40.708	0.119	0.119	0.000	0.000	0.000	0.000
189	A	210	GLY	0	0.024	0.021	44.012	0.044	0.044	0.000	0.000	0.000	0.000
190	A	211	LEU	0	-0.050	-0.002	41.485	0.097	0.097	0.000	0.000	0.000	0.000
191	A	212	GLU	-1	-0.885	-0.935	42.228	-7.316	-7.316	0.000	0.000	0.000	0.000
192	A	213	SER	0	-0.010	-0.029	46.449	0.104	0.104	0.000	0.000	0.000	0.000
193	A	214	CYS	0	-0.045	-0.022	48.084	0.058	0.058	0.000	0.000	0.000	0.000
194	A	215	LEU	0	-0.009	0.017	42.294	-0.089	-0.089	0.000	0.000	0.000	0.000
195	A	216	TYR	0	0.032	0.012	45.874	0.064	0.064	0.000	0.000	0.000	0.000
196	A	217	LEU	0	-0.031	-0.024	42.217	-0.228	-0.228	0.000	0.000	0.000	0.000
197	A	218	GLY	0	0.071	0.035	44.777	0.144	0.144	0.000	0.000	0.000	0.000
198	A	219	ASN	0	-0.037	-0.036	46.435	0.055	0.055	0.000	0.000	0.000	0.000
199	A	220	MET	0	0.008	0.004	45.102	-0.218	-0.218	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.798	-0.885	45.035	-6.534	-6.534	0.000	0.000	0.000	0.000
201	A	222	SER	0	-0.063	-0.017	42.334	-0.178	-0.178	0.000	0.000	0.000	0.000
202	A	223	LEU	0	0.049	0.021	40.968	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	224	ARG	1	0.864	0.927	35.993	7.915	7.915	0.000	0.000	0.000	0.000
204	A	225	ASP	-1	-0.699	-0.809	31.686	-9.664	-9.664	0.000	0.000	0.000	0.000
205	A	226	TRP	0	-0.022	-0.029	31.284	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	227	GLY	0	0.078	0.041	27.751	0.083	0.083	0.000	0.000	0.000	0.000
207	A	228	HIS	0	0.003	-0.011	23.474	-0.283	-0.283	0.000	0.000	0.000	0.000
208	A	229	ALA	0	0.009	-0.004	22.395	-0.329	-0.329	0.000	0.000	0.000	0.000
209	A	230	LYS	1	0.858	0.922	19.346	13.065	13.065	0.000	0.000	0.000	0.000
210	A	231	ASP	-1	-0.764	-0.877	19.026	-13.432	-13.432	0.000	0.000	0.000	0.000
211	A	232	TYR	0	0.023	0.004	20.590	-0.374	-0.374	0.000	0.000	0.000	0.000
212	A	233	VAL	0	-0.047	-0.030	16.523	-0.368	-0.368	0.000	0.000	0.000	0.000
213	A	234	LYS	1	0.856	0.929	15.657	14.456	14.456	0.000	0.000	0.000	0.000
214	A	235	MET	0	0.029	0.028	16.263	-0.889	-0.889	0.000	0.000	0.000	0.000
215	A	236	GLN	0	0.049	0.018	16.555	0.360	0.360	0.000	0.000	0.000	0.000
216	A	237	TRP	0	0.008	0.004	8.939	0.697	0.697	0.000	0.000	0.000	0.000
217	A	238	MET	0	-0.013	0.005	13.849	-0.680	-0.680	0.000	0.000	0.000	0.000
218	A	239	MET	0	-0.004	0.017	15.856	0.117	0.117	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.022	0.010	13.298	0.292	0.292	0.000	0.000	0.000	0.000
220	A	241	GLN	0	-0.084	-0.059	10.415	-3.197	-3.197	0.000	0.000	0.000	0.000
221	A	242	GLN	0	-0.026	0.003	13.864	0.372	0.372	0.000	0.000	0.000	0.000
222	A	243	GLU	-1	-0.909	-0.959	16.659	-15.570	-15.570	0.000	0.000	0.000	0.000
223	A	244	GLN	0	-0.031	-0.024	18.858	-0.031	-0.031	0.000	0.000	0.000	0.000
224	A	245	PRO	0	-0.031	0.012	20.588	-0.218	-0.218	0.000	0.000	0.000	0.000
225	A	246	GLU	-1	-0.753	-0.871	21.450	-11.120	-11.120	0.000	0.000	0.000	0.000
226	A	247	ASP	-1	-0.767	-0.856	22.798	-12.645	-12.645	0.000	0.000	0.000	0.000
227	A	248	PHE	0	0.007	-0.013	22.420	0.282	0.282	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.027	0.003	25.803	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	250	ILE	0	-0.049	-0.012	21.720	-0.262	-0.262	0.000	0.000	0.000	0.000
230	A	251	ALA	0	-0.026	-0.015	25.796	0.174	0.174	0.000	0.000	0.000	0.000
231	A	252	THR	0	-0.020	-0.043	28.130	-0.151	-0.151	0.000	0.000	0.000	0.000
232	A	253	GLY	0	0.046	0.023	30.408	0.045	0.045	0.000	0.000	0.000	0.000
233	A	254	VAL	0	-0.093	-0.047	33.510	0.317	0.317	0.000	0.000	0.000	0.000
234	A	255	GLN	0	0.001	-0.001	35.351	-0.097	-0.097	0.000	0.000	0.000	0.000
235	A	256	TYR	0	-0.017	-0.016	35.264	0.160	0.160	0.000	0.000	0.000	0.000
236	A	257	SER	0	0.029	0.004	39.062	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	258	VAL	0	-0.028	-0.020	40.256	-0.132	-0.132	0.000	0.000	0.000	0.000
238	A	259	ARG	1	0.765	0.844	41.554	6.440	6.440	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.104	0.067	40.874	-0.065	-0.065	0.000	0.000	0.000	0.000
240	A	261	PHE	0	-0.035	-0.013	33.804	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	262	VAL	0	0.024	0.004	39.178	-0.090	-0.090	0.000	0.000	0.000	0.000
242	A	263	GLU	-1	-0.931	-0.964	41.798	-6.867	-6.867	0.000	0.000	0.000	0.000
243	A	264	MET	0	-0.070	-0.036	37.527	-0.067	-0.067	0.000	0.000	0.000	0.000
244	A	265	ALA	0	0.027	0.005	38.008	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	266	ALA	0	0.000	0.000	38.951	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.007	-0.004	41.135	0.045	0.045	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.046	-0.014	35.679	-0.176	-0.176	0.000	0.000	0.000	0.000
248	A	269	LEU	0	-0.004	0.014	38.357	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	270	GLY	0	0.005	0.013	41.329	0.168	0.168	0.000	0.000	0.000	0.000
250	A	271	ILE	0	-0.026	-0.010	44.159	0.221	0.221	0.000	0.000	0.000	0.000
251	A	272	LYS	1	0.926	0.966	45.672	6.177	6.177	0.000	0.000	0.000	0.000
252	A	273	LEU	0	0.030	0.006	45.970	0.115	0.115	0.000	0.000	0.000	0.000
253	A	274	ARG	1	0.850	0.915	49.420	5.575	5.575	0.000	0.000	0.000	0.000
254	A	275	PHE	0	0.023	0.009	46.492	-0.021	-0.021	0.000	0.000	0.000	0.000
255	A	276	GLU	-1	-0.862	-0.915	52.447	-5.304	-5.304	0.000	0.000	0.000	0.000
256	A	277	GLY	0	0.044	0.029	55.310	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	278	THR	0	-0.006	-0.019	54.634	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	279	GLY	0	0.060	0.025	52.971	0.067	0.067	0.000	0.000	0.000	0.000
259	A	280	VAL	0	0.002	-0.018	53.083	-0.077	-0.077	0.000	0.000	0.000	0.000
260	A	281	GLU	-1	-0.886	-0.955	54.446	-5.417	-5.417	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.918	-0.906	50.511	-6.263	-6.263	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.888	0.935	52.030	5.555	5.555	0.000	0.000	0.000	0.000
263	A	284	GLY	0	-0.001	0.007	49.720	0.023	0.023	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.014	-0.023	50.798	0.011	0.011	0.000	0.000	0.000	0.000
265	A	286	VAL	0	0.019	0.012	49.647	-0.070	-0.070	0.000	0.000	0.000	0.000
266	A	287	VAL	0	-0.050	-0.026	51.691	0.151	0.151	0.000	0.000	0.000	0.000
267	A	288	SER	0	-0.041	-0.039	51.409	0.075	0.075	0.000	0.000	0.000	0.000
268	A	289	VAL	0	0.043	0.033	47.292	-0.102	-0.102	0.000	0.000	0.000	0.000
269	A	290	THR	0	-0.049	-0.017	46.149	0.139	0.139	0.000	0.000	0.000	0.000
270	A	291	GLY	0	0.006	0.000	44.853	-0.153	-0.153	0.000	0.000	0.000	0.000
271	A	292	HIS	0	0.007	-0.013	44.325	0.124	0.124	0.000	0.000	0.000	0.000
272	A	293	ASP	-1	-0.811	-0.892	40.380	-7.696	-7.696	0.000	0.000	0.000	0.000
273	A	294	ALA	0	-0.007	0.005	42.700	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	295	PRO	0	-0.013	-0.004	44.974	0.147	0.147	0.000	0.000	0.000	0.000
275	A	296	GLY	0	-0.011	0.003	47.235	0.146	0.146	0.000	0.000	0.000	0.000
276	A	297	VAL	0	-0.040	-0.010	47.262	0.070	0.070	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.854	0.905	50.182	5.639	5.639	0.000	0.000	0.000	0.000
278	A	299	PRO	0	-0.024	-0.035	53.255	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	300	GLY	0	-0.024	-0.013	55.010	0.093	0.093	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.797	-0.857	52.464	-5.780	-5.780	0.000	0.000	0.000	0.000
281	A	302	VAL	0	-0.018	-0.019	53.143	-0.062	-0.062	0.000	0.000	0.000	0.000
282	A	303	ILE	0	0.040	0.032	46.776	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	304	ILE	0	-0.002	0.002	45.735	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	305	ALA	0	0.010	0.008	48.708	0.168	0.168	0.000	0.000	0.000	0.000
285	A	306	VAL	0	0.002	0.023	48.907	-0.164	-0.164	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.798	-0.893	48.665	-6.188	-6.188	0.000	0.000	0.000	0.000
287	A	308	PRO	0	-0.005	-0.017	50.347	-0.079	-0.079	0.000	0.000	0.000	0.000
288	A	309	ARG	1	0.845	0.912	49.805	6.182	6.182	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.028	-0.017	45.861	-0.077	-0.077	0.000	0.000	0.000	0.000
290	A	311	PHE	0	-0.020	0.010	47.276	-0.127	-0.127	0.000	0.000	0.000	0.000
291	A	312	ARG	1	0.864	0.919	44.970	6.930	6.930	0.000	0.000	0.000	0.000
292	A	313	PRO	0	0.004	0.004	49.091	-0.065	-0.065	0.000	0.000	0.000	0.000
293	A	314	ALA	0	0.002	-0.021	49.676	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	315	GLU	-1	-0.867	-0.891	44.607	-6.996	-6.996	0.000	0.000	0.000	0.000
295	A	316	VAL	0	-0.104	-0.053	42.162	-0.131	-0.131	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-0.779	-0.884	41.891	-7.144	-7.144	0.000	0.000	0.000	0.000
297	A	318	THR	0	0.004	-0.019	40.948	-0.190	-0.190	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.032	-0.013	35.391	-0.131	-0.131	0.000	0.000	0.000	0.000
299	A	320	LEU	0	-0.069	-0.036	35.279	0.040	0.040	0.000	0.000	0.000	0.000
300	A	321	GLY	0	0.003	0.011	31.990	0.038	0.038	0.000	0.000	0.000	0.000
301	A	322	ASP	-1	-0.811	-0.910	32.854	-8.992	-8.992	0.000	0.000	0.000	0.000
302	A	323	PRO	0	-0.036	-0.014	28.089	-0.213	-0.213	0.000	0.000	0.000	0.000
303	A	324	THR	0	-0.018	-0.022	28.432	-0.358	-0.358	0.000	0.000	0.000	0.000
304	A	325	LYS	1	0.845	0.930	27.043	11.119	11.119	0.000	0.000	0.000	0.000
305	A	326	ALA	0	0.026	-0.001	24.293	-0.371	-0.371	0.000	0.000	0.000	0.000
306	A	327	HIS	0	-0.015	-0.010	24.365	-0.726	-0.726	0.000	0.000	0.000	0.000
307	A	328	GLU	-1	-0.964	-0.990	26.077	-9.982	-9.982	0.000	0.000	0.000	0.000
308	A	329	LYS	1	0.796	0.884	24.563	11.458	11.458	0.000	0.000	0.000	0.000
309	A	330	LEU	0	-0.018	-0.011	19.775	-0.513	-0.513	0.000	0.000	0.000	0.000
310	A	331	GLY	0	-0.018	0.016	20.927	-0.575	-0.575	0.000	0.000	0.000	0.000
311	A	332	TRP	0	-0.101	-0.058	19.996	0.021	0.021	0.000	0.000	0.000	0.000
312	A	333	LYS	1	0.950	0.968	22.609	11.381	11.381	0.000	0.000	0.000	0.000
313	A	334	PRO	0	-0.028	-0.003	23.429	-0.491	-0.491	0.000	0.000	0.000	0.000
314	A	335	GLU	-1	-0.888	-0.943	20.560	-14.152	-14.152	0.000	0.000	0.000	0.000
315	A	336	ILE	0	-0.059	-0.018	22.312	0.277	0.277	0.000	0.000	0.000	0.000
316	A	337	THR	0	-0.046	-0.054	26.252	0.358	0.358	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.024	0.008	29.963	-0.108	-0.108	0.000	0.000	0.000	0.000
318	A	339	ARG	1	0.997	0.984	32.023	8.542	8.542	0.000	0.000	0.000	0.000
319	A	340	GLU	-1	-0.830	-0.877	28.714	-10.415	-10.415	0.000	0.000	0.000	0.000
320	A	341	MET	0	-0.009	0.005	27.825	-0.141	-0.141	0.000	0.000	0.000	0.000
321	A	342	VAL	0	-0.006	-0.006	29.488	-0.019	-0.019	0.000	0.000	0.000	0.000
322	A	343	SER	0	-0.017	-0.007	31.640	0.069	0.069	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.829	-0.904	24.345	-12.162	-12.162	0.000	0.000	0.000	0.000
324	A	345	MET	0	-0.094	-0.043	29.392	-0.099	-0.099	0.000	0.000	0.000	0.000
325	A	346	VAL	0	0.043	0.019	30.920	0.095	0.095	0.000	0.000	0.000	0.000
326	A	347	ALA	0	0.009	0.016	31.083	0.176	0.176	0.000	0.000	0.000	0.000
327	A	348	ASN	0	-0.042	-0.024	28.873	0.053	0.053	0.000	0.000	0.000	0.000
328	A	349	ASP	-1	-0.733	-0.844	31.077	-9.073	-9.073	0.000	0.000	0.000	0.000
329	A	350	LEU	0	-0.012	-0.004	34.239	0.213	0.213	0.000	0.000	0.000	0.000
330	A	351	GLU	-1	-0.926	-0.955	30.791	-9.593	-9.593	0.000	0.000	0.000	0.000
331	A	352	ALA	0	-0.027	-0.018	33.237	0.072	0.072	0.000	0.000	0.000	0.000
332	A	353	ALA	0	0.032	0.021	34.959	0.167	0.167	0.000	0.000	0.000	0.000
333	A	354	LYS	1	0.880	0.918	37.674	7.981	7.981	0.000	0.000	0.000	0.000
334	A	355	LYS	1	0.762	0.886	32.006	9.261	9.261	0.000	0.000	0.000	0.000
335	A	356	HIS	0	-0.114	-0.060	37.100	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	357	SER	-1	-0.929	-0.942	41.963	-6.696	-6.696	0.000	0.000	0.000	0.000

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