FMO DATABASE

FMODB ID: N6Q2Q

Calculation Name: 1JB9-A-Xray549

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide

Ligand 3-letter code: FAD

Ligand of Interest (LOI):

PDB ID: 1JB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q41736

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4599740.280184
FMO2-HF: Nuclear repulsion	4477056.580061
FMO2-HF: Total energy	-122683.700123
FMO2-MP2: Total energy	-123039.860858

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:6:SER)

Summations of interaction energy for fragment #1(A:6: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.
-36.367	-35.272	-0.016	-0.414	-0.665	0

Interaction energy analysis for fragmet #1(A:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.913

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].
3	A	8	SER	0	0.063	0.021	3.865	0.406	1.501	-0.016	-0.414	-0.665
4	A	9	LYS	1	0.870	0.967	6.569	25.926	25.926	0.000	0.000	0.000
5	A	10	VAL	0	0.028	0.011	6.495	-5.675	-5.675	0.000	0.000	0.000
6	A	11	SER	0	-0.014	-0.019	6.673	-0.353	-0.353	0.000	0.000	0.000
7	A	12	VAL	0	0.016	0.033	8.755	0.944	0.944	0.000	0.000	0.000
8	A	13	ALA	0	-0.035	-0.004	12.624	-0.141	-0.141	0.000	0.000	0.000
9	A	14	PRO	0	0.041	0.027	15.361	0.361	0.361	0.000	0.000	0.000
10	A	15	LEU	0	0.087	0.010	13.403	0.634	0.634	0.000	0.000	0.000
11	A	16	HIS	0	0.030	0.021	17.713	0.070	0.070	0.000	0.000	0.000
12	A	17	LEU	0	-0.025	-0.011	19.863	0.816	0.816	0.000	0.000	0.000
13	A	18	GLU	-1	-0.715	-0.788	18.248	-15.353	-15.353	0.000	0.000	0.000
14	A	19	SER	0	-0.049	-0.031	21.594	0.388	0.388	0.000	0.000	0.000
15	A	20	ALA	0	0.008	0.013	24.324	0.482	0.482	0.000	0.000	0.000
16	A	21	LYS	1	0.864	0.915	24.839	11.789	11.789	0.000	0.000	0.000
17	A	22	GLU	-1	-0.940	-0.952	29.265	-8.877	-8.877	0.000	0.000	0.000
18	A	23	PRO	0	-0.023	-0.002	29.299	-0.220	-0.220	0.000	0.000	0.000
19	A	24	PRO	0	0.026	0.016	28.580	0.366	0.366	0.000	0.000	0.000
20	A	25	LEU	0	-0.006	-0.010	31.619	0.070	0.070	0.000	0.000	0.000
21	A	26	ASN	0	-0.082	-0.044	34.977	0.100	0.100	0.000	0.000	0.000
22	A	27	THR	0	0.038	0.022	32.770	0.274	0.274	0.000	0.000	0.000
23	A	28	TYR	0	0.017	0.031	33.200	0.252	0.252	0.000	0.000	0.000
24	A	29	LYS	1	0.932	0.966	37.739	7.673	7.673	0.000	0.000	0.000
25	A	30	PRO	0	0.024	-0.017	41.130	0.028	0.028	0.000	0.000	0.000
26	A	31	LYS	1	0.840	0.921	43.460	6.809	6.809	0.000	0.000	0.000
27	A	32	GLU	-1	-0.868	-0.924	41.635	-7.090	-7.090	0.000	0.000	0.000
28	A	33	PRO	0	-0.010	0.003	38.957	-0.157	-0.157	0.000	0.000	0.000
29	A	34	PHE	0	0.035	0.021	31.721	0.035	0.035	0.000	0.000	0.000
30	A	35	THR	0	-0.035	-0.014	35.873	0.029	0.029	0.000	0.000	0.000
31	A	36	ALA	0	0.036	0.029	31.191	-0.148	-0.148	0.000	0.000	0.000
32	A	37	THR	0	-0.020	-0.011	30.537	0.424	0.424	0.000	0.000	0.000
33	A	38	ILE	0	-0.017	0.009	29.837	-0.391	-0.391	0.000	0.000	0.000
34	A	39	VAL	0	-0.006	-0.001	23.848	0.086	0.086	0.000	0.000	0.000
35	A	40	SER	0	0.003	-0.016	24.873	0.041	0.041	0.000	0.000	0.000
36	A	41	VAL	0	0.019	0.005	27.568	0.043	0.043	0.000	0.000	0.000
37	A	42	GLU	-1	-0.929	-0.955	24.402	-12.193	-12.193	0.000	0.000	0.000
38	A	43	SER	0	-0.002	0.002	29.175	0.029	0.029	0.000	0.000	0.000
39	A	44	LEU	0	-0.031	-0.024	25.704	-0.286	-0.286	0.000	0.000	0.000
40	A	45	VAL	0	-0.050	-0.010	28.826	-0.076	-0.076	0.000	0.000	0.000
41	A	46	GLY	0	0.034	0.016	31.684	0.018	0.018	0.000	0.000	0.000
42	A	47	PRO	0	-0.009	-0.016	33.250	0.196	0.196	0.000	0.000	0.000
43	A	48	LYS	1	0.939	0.962	36.599	8.218	8.218	0.000	0.000	0.000
44	A	49	ALA	0	0.015	0.035	35.209	0.120	0.120	0.000	0.000	0.000
45	A	50	PRO	0	-0.095	-0.059	37.334	0.173	0.173	0.000	0.000	0.000
46	A	51	GLY	0	0.038	0.018	38.591	0.222	0.222	0.000	0.000	0.000
47	A	52	GLU	-1	-0.820	-0.886	33.985	-9.003	-9.003	0.000	0.000	0.000
48	A	53	THR	0	-0.030	-0.024	31.514	0.187	0.187	0.000	0.000	0.000
49	A	54	CYS	0	-0.006	0.007	31.004	-0.361	-0.361	0.000	0.000	0.000
50	A	55	HIS	0	0.029	0.034	23.022	0.417	0.417	0.000	0.000	0.000
51	A	56	ILE	0	0.014	-0.004	27.976	0.193	0.193	0.000	0.000	0.000
52	A	57	VAL	0	0.023	0.028	22.868	-0.177	-0.177	0.000	0.000	0.000
53	A	58	ILE	0	0.002	-0.008	25.942	0.387	0.387	0.000	0.000	0.000
54	A	59	ASP	-1	-0.767	-0.868	26.021	-12.235	-12.235	0.000	0.000	0.000
55	A	60	HIS	0	0.025	0.007	24.727	0.900	0.900	0.000	0.000	0.000
56	A	61	GLY	0	0.014	0.011	25.943	0.285	0.285	0.000	0.000	0.000
57	A	62	GLY	0	0.010	0.012	25.269	-0.140	-0.140	0.000	0.000	0.000
58	A	63	ASN	0	-0.100	-0.051	25.909	0.328	0.328	0.000	0.000	0.000
59	A	64	VAL	0	-0.036	-0.020	28.699	0.392	0.392	0.000	0.000	0.000
60	A	65	PRO	0	0.036	0.033	25.888	-0.213	-0.213	0.000	0.000	0.000
61	A	66	TYR	0	-0.050	-0.056	22.895	0.653	0.653	0.000	0.000	0.000
62	A	67	TRP	0	-0.015	-0.017	25.035	-0.441	-0.441	0.000	0.000	0.000
63	A	68	GLU	-1	-0.735	-0.865	21.149	-13.749	-13.749	0.000	0.000	0.000
64	A	69	GLY	0	0.029	0.009	25.049	0.238	0.238	0.000	0.000	0.000
65	A	70	GLN	0	-0.072	-0.018	28.324	0.163	0.163	0.000	0.000	0.000
66	A	71	SER	0	0.013	-0.001	29.954	-0.132	-0.132	0.000	0.000	0.000
67	A	72	TYR	0	0.017	0.001	28.094	0.010	0.010	0.000	0.000	0.000
68	A	73	GLY	0	-0.012	-0.011	33.085	0.161	0.161	0.000	0.000	0.000
69	A	74	VAL	0	0.004	-0.003	35.265	-0.129	-0.129	0.000	0.000	0.000
70	A	75	ILE	0	-0.008	0.000	37.784	0.200	0.200	0.000	0.000	0.000
71	A	76	PRO	0	-0.004	-0.001	40.717	-0.092	-0.092	0.000	0.000	0.000
72	A	77	PRO	0	0.008	0.003	41.726	0.144	0.144	0.000	0.000	0.000
73	A	78	GLY	0	0.018	0.008	44.630	0.060	0.060	0.000	0.000	0.000
74	A	79	GLU	-1	-0.850	-0.924	48.313	-5.870	-5.870	0.000	0.000	0.000
75	A	80	ASN	0	-0.056	-0.037	50.319	0.011	0.011	0.000	0.000	0.000
76	A	81	PRO	0	0.023	0.003	50.202	0.119	0.119	0.000	0.000	0.000
77	A	82	LYS	1	0.930	0.975	53.321	5.445	5.445	0.000	0.000	0.000
78	A	83	LYS	1	0.907	0.946	53.404	5.931	5.931	0.000	0.000	0.000
79	A	84	PRO	0	0.074	0.035	54.521	-0.085	-0.085	0.000	0.000	0.000
80	A	85	GLY	0	0.002	0.009	54.680	0.035	0.035	0.000	0.000	0.000
81	A	86	ALA	0	-0.063	-0.019	51.749	-0.083	-0.083	0.000	0.000	0.000
82	A	87	PRO	0	0.042	0.017	46.491	0.005	0.005	0.000	0.000	0.000
83	A	88	GLN	0	0.035	0.021	45.514	0.011	0.011	0.000	0.000	0.000
84	A	89	ASN	0	-0.010	-0.007	45.660	-0.047	-0.047	0.000	0.000	0.000
85	A	90	VAL	0	0.022	0.020	39.699	-0.078	-0.078	0.000	0.000	0.000
86	A	91	ARG	1	0.808	0.900	39.858	7.275	7.275	0.000	0.000	0.000
87	A	92	LEU	0	0.013	0.001	36.898	-0.134	-0.134	0.000	0.000	0.000
88	A	93	TYR	0	0.005	-0.013	33.254	0.197	0.197	0.000	0.000	0.000
89	A	94	SER	0	0.039	0.015	31.066	-0.058	-0.058	0.000	0.000	0.000
90	A	95	ILE	0	-0.048	-0.009	25.598	-0.037	-0.037	0.000	0.000	0.000
91	A	96	ALA	0	-0.027	-0.010	25.639	-0.114	-0.114	0.000	0.000	0.000
92	A	97	SER	0	-0.005	0.011	21.427	-0.323	-0.323	0.000	0.000	0.000
93	A	98	THR	0	-0.005	-0.035	17.599	0.815	0.815	0.000	0.000	0.000
94	A	99	ARG	1	0.815	0.907	20.164	14.066	14.066	0.000	0.000	0.000
95	A	100	TYR	0	-0.052	-0.058	16.721	0.112	0.112	0.000	0.000	0.000
96	A	101	GLY	0	0.042	0.037	18.732	-0.139	-0.139	0.000	0.000	0.000
97	A	102	ASP	-1	-0.763	-0.863	18.234	-15.110	-15.110	0.000	0.000	0.000
98	A	103	ASN	0	-0.052	-0.019	17.032	-0.845	-0.845	0.000	0.000	0.000
99	A	104	PHE	0	-0.026	-0.023	13.466	-1.218	-1.218	0.000	0.000	0.000
100	A	105	ASP	-1	-0.783	-0.906	15.113	-15.804	-15.804	0.000	0.000	0.000
101	A	106	GLY	0	-0.001	-0.005	17.591	0.493	0.493	0.000	0.000	0.000
102	A	107	ARG	1	0.770	0.872	20.507	13.241	13.241	0.000	0.000	0.000
103	A	108	THR	0	-0.003	-0.012	21.046	0.580	0.580	0.000	0.000	0.000
104	A	109	GLY	0	0.003	0.009	23.191	-0.242	-0.242	0.000	0.000	0.000
105	A	110	SER	0	-0.037	-0.049	23.031	0.338	0.338	0.000	0.000	0.000
106	A	111	LEU	0	-0.036	-0.014	25.946	0.196	0.196	0.000	0.000	0.000
107	A	112	CYS	0	0.013	0.027	28.347	0.021	0.021	0.000	0.000	0.000
108	A	113	VAL	0	-0.025	-0.018	29.959	0.317	0.317	0.000	0.000	0.000
109	A	114	ARG	1	0.970	0.990	33.562	7.869	7.869	0.000	0.000	0.000
110	A	115	ARG	1	0.783	0.859	36.151	8.343	8.343	0.000	0.000	0.000
111	A	116	ALA	0	-0.062	-0.033	39.141	0.064	0.064	0.000	0.000	0.000
112	A	117	VAL	0	0.010	0.003	42.466	0.018	0.018	0.000	0.000	0.000
113	A	118	TYR	0	-0.001	0.002	45.023	0.044	0.044	0.000	0.000	0.000
114	A	119	TYR	0	0.019	-0.007	45.081	-0.025	-0.025	0.000	0.000	0.000
115	A	120	ASP	-1	-0.827	-0.898	50.527	-5.555	-5.555	0.000	0.000	0.000
116	A	121	PRO	0	-0.062	-0.043	53.829	-0.031	-0.031	0.000	0.000	0.000
117	A	122	GLU	-1	-0.946	-0.946	54.839	-5.287	-5.287	0.000	0.000	0.000
118	A	123	THR	0	-0.073	-0.077	57.076	-0.004	-0.004	0.000	0.000	0.000
119	A	124	GLY	0	0.006	0.014	52.908	-0.028	-0.028	0.000	0.000	0.000
120	A	125	LYS	1	0.929	0.968	51.639	5.434	5.434	0.000	0.000	0.000
121	A	126	GLU	-1	-0.834	-0.915	47.063	-6.726	-6.726	0.000	0.000	0.000
122	A	127	ASP	-1	-0.825	-0.876	50.880	-5.708	-5.708	0.000	0.000	0.000
123	A	128	PRO	0	0.028	0.003	48.539	-0.048	-0.048	0.000	0.000	0.000
124	A	129	SER	0	-0.098	-0.064	49.248	-0.073	-0.073	0.000	0.000	0.000
125	A	130	LYS	1	0.840	0.909	50.671	5.742	5.742	0.000	0.000	0.000
126	A	131	ASN	0	-0.017	0.000	45.256	-0.028	-0.028	0.000	0.000	0.000
127	A	132	GLY	0	-0.011	-0.011	43.689	0.041	0.041	0.000	0.000	0.000
128	A	133	VAL	0	0.022	0.010	42.891	-0.196	-0.196	0.000	0.000	0.000
129	A	134	CYS	0	-0.010	0.005	38.656	-0.100	-0.100	0.000	0.000	0.000
130	A	135	SER	0	-0.007	0.007	38.133	-0.137	-0.137	0.000	0.000	0.000
131	A	136	ASN	0	0.010	-0.006	37.969	-0.270	-0.270	0.000	0.000	0.000
132	A	137	PHE	0	0.023	0.006	38.605	-0.051	-0.051	0.000	0.000	0.000
133	A	138	LEU	0	0.015	0.013	34.079	-0.126	-0.126	0.000	0.000	0.000
134	A	140	ASN	0	-0.003	0.012	35.521	-0.078	-0.078	0.000	0.000	0.000
135	A	141	SER	0	-0.052	-0.016	34.328	0.070	0.070	0.000	0.000	0.000
136	A	142	LYS	1	0.924	0.956	33.327	8.388	8.388	0.000	0.000	0.000
137	A	143	PRO	0	0.015	-0.005	29.296	0.013	0.013	0.000	0.000	0.000
138	A	144	GLY	0	-0.001	0.009	31.147	0.212	0.212	0.000	0.000	0.000
139	A	145	ASP	-1	-0.823	-0.901	32.941	-8.299	-8.299	0.000	0.000	0.000
140	A	146	LYS	1	0.826	0.904	33.818	8.820	8.820	0.000	0.000	0.000
141	A	147	ILE	0	0.004	0.000	33.761	0.223	0.223	0.000	0.000	0.000
142	A	148	GLN	0	-0.006	-0.003	35.891	-0.117	-0.117	0.000	0.000	0.000
143	A	149	LEU	0	0.020	0.007	31.356	0.093	0.093	0.000	0.000	0.000
144	A	150	THR	0	-0.041	-0.031	35.862	0.128	0.128	0.000	0.000	0.000
145	A	151	GLY	0	0.010	0.029	35.340	-0.191	-0.191	0.000	0.000	0.000
146	A	152	PRO	0	0.040	0.006	30.557	0.072	0.072	0.000	0.000	0.000
147	A	153	SER	0	-0.026	-0.022	33.181	0.279	0.279	0.000	0.000	0.000
148	A	154	GLY	0	0.055	0.034	33.726	-0.196	-0.196	0.000	0.000	0.000
149	A	155	LYS	1	0.987	0.963	33.378	8.386	8.386	0.000	0.000	0.000
150	A	156	ILE	0	-0.021	0.002	33.636	-0.147	-0.147	0.000	0.000	0.000
151	A	157	MET	0	0.028	0.023	31.167	0.053	0.053	0.000	0.000	0.000
152	A	158	LEU	0	-0.006	0.030	28.812	-0.322	-0.322	0.000	0.000	0.000
153	A	159	LEU	0	0.007	0.010	22.816	0.208	0.208	0.000	0.000	0.000
154	A	160	PRO	0	-0.052	-0.012	27.081	-0.054	-0.054	0.000	0.000	0.000
155	A	161	GLU	-1	-0.802	-0.881	22.504	-14.216	-14.216	0.000	0.000	0.000
156	A	162	GLU	-1	-0.941	-0.977	24.863	-11.143	-11.143	0.000	0.000	0.000
157	A	163	ASP	-1	-0.821	-0.914	26.429	-11.916	-11.916	0.000	0.000	0.000
158	A	164	PRO	0	-0.049	-0.014	20.995	-0.029	-0.029	0.000	0.000	0.000
159	A	165	ASN	0	-0.014	-0.028	22.225	-1.112	-1.112	0.000	0.000	0.000
160	A	166	ALA	0	0.032	0.035	24.599	0.317	0.317	0.000	0.000	0.000
161	A	167	THR	0	-0.020	-0.020	25.969	-0.383	-0.383	0.000	0.000	0.000
162	A	168	HIS	0	0.028	0.028	25.202	0.747	0.747	0.000	0.000	0.000
163	A	169	ILE	0	0.025	0.007	27.691	-0.280	-0.280	0.000	0.000	0.000
164	A	170	MET	0	-0.047	-0.014	24.224	0.223	0.223	0.000	0.000	0.000
165	A	171	ILE	0	0.032	0.015	30.025	-0.031	-0.031	0.000	0.000	0.000
166	A	172	ALA	0	0.034	0.013	30.706	0.190	0.190	0.000	0.000	0.000
167	A	173	THR	0	-0.044	-0.050	32.767	0.201	0.201	0.000	0.000	0.000
168	A	174	GLY	0	0.029	0.014	33.574	0.043	0.043	0.000	0.000	0.000
169	A	175	THR	0	0.058	0.012	31.561	-0.194	-0.194	0.000	0.000	0.000
170	A	176	GLY	0	0.003	0.006	31.304	-0.218	-0.218	0.000	0.000	0.000
171	A	177	VAL	0	-0.001	-0.006	26.632	-0.126	-0.126	0.000	0.000	0.000
172	A	178	ALA	0	-0.003	0.006	26.954	-0.455	-0.455	0.000	0.000	0.000
173	A	179	PRO	0	0.031	0.014	26.065	-0.449	-0.449	0.000	0.000	0.000
174	A	180	PHE	0	0.000	-0.008	25.546	-0.387	-0.387	0.000	0.000	0.000
175	A	181	ARG	1	0.794	0.891	19.704	13.913	13.913	0.000	0.000	0.000
176	A	182	GLY	0	0.015	0.023	21.153	-0.772	-0.772	0.000	0.000	0.000
177	A	183	TYR	0	-0.038	-0.077	20.951	-0.584	-0.584	0.000	0.000	0.000
178	A	184	LEU	0	0.017	0.002	20.270	-0.634	-0.634	0.000	0.000	0.000
179	A	185	ARG	1	0.841	0.906	16.550	16.252	16.252	0.000	0.000	0.000
180	A	186	ARG	1	0.724	0.801	15.810	13.812	13.812	0.000	0.000	0.000
181	A	187	MET	0	-0.066	-0.002	16.717	-0.471	-0.471	0.000	0.000	0.000
182	A	188	PHE	0	-0.005	-0.004	14.988	-1.005	-1.005	0.000	0.000	0.000
183	A	189	MET	0	-0.010	0.013	12.428	-1.694	-1.694	0.000	0.000	0.000
184	A	190	GLU	-1	-0.794	-0.880	11.138	-21.007	-21.007	0.000	0.000	0.000
185	A	191	ASP	-1	-0.866	-0.914	8.148	-32.536	-32.536	0.000	0.000	0.000
186	A	192	VAL	0	0.037	0.020	10.654	0.201	0.201	0.000	0.000	0.000
187	A	193	PRO	0	-0.050	-0.033	12.641	0.162	0.162	0.000	0.000	0.000
188	A	194	ASN	0	-0.032	-0.037	14.468	-0.375	-0.375	0.000	0.000	0.000
189	A	195	TYR	0	0.018	0.015	16.879	1.018	1.018	0.000	0.000	0.000
190	A	196	ARG	1	0.773	0.871	10.606	23.580	23.580	0.000	0.000	0.000
191	A	197	PHE	0	-0.016	-0.005	16.896	0.538	0.538	0.000	0.000	0.000
192	A	198	GLY	0	0.023	0.013	17.823	-1.081	-1.081	0.000	0.000	0.000
193	A	199	GLY	0	0.034	0.038	20.260	0.453	0.453	0.000	0.000	0.000
194	A	200	LEU	0	-0.040	-0.010	22.650	-0.436	-0.436	0.000	0.000	0.000
195	A	201	ALA	0	-0.005	-0.010	22.861	0.437	0.437	0.000	0.000	0.000
196	A	202	TRP	0	-0.050	-0.042	24.876	-0.137	-0.137	0.000	0.000	0.000
197	A	203	LEU	0	-0.018	0.011	24.858	0.373	0.373	0.000	0.000	0.000
198	A	204	PHE	0	0.017	0.007	27.683	0.118	0.118	0.000	0.000	0.000
199	A	205	LEU	0	-0.007	0.000	28.276	0.142	0.142	0.000	0.000	0.000
200	A	206	GLY	0	0.001	0.004	31.454	0.141	0.141	0.000	0.000	0.000
201	A	207	VAL	0	-0.002	-0.013	32.359	0.033	0.033	0.000	0.000	0.000
202	A	208	ALA	0	-0.045	-0.017	35.532	0.201	0.201	0.000	0.000	0.000
203	A	209	ASN	0	-0.028	-0.027	36.286	0.026	0.026	0.000	0.000	0.000
204	A	210	SER	0	0.083	0.039	32.093	-0.288	-0.288	0.000	0.000	0.000
205	A	211	ASP	-1	-0.815	-0.906	31.758	-9.196	-9.196	0.000	0.000	0.000
206	A	212	SER	0	-0.029	-0.038	32.825	0.030	0.030	0.000	0.000	0.000
207	A	213	LEU	0	-0.057	-0.017	28.556	0.001	0.001	0.000	0.000	0.000
208	A	214	LEU	0	0.003	0.002	27.749	0.029	0.029	0.000	0.000	0.000
209	A	215	TYR	0	0.030	-0.025	22.351	0.004	0.004	0.000	0.000	0.000
210	A	216	ASP	-1	-0.737	-0.820	22.624	-12.193	-12.193	0.000	0.000	0.000
211	A	217	GLU	-1	-0.849	-0.922	20.090	-13.085	-13.085	0.000	0.000	0.000
212	A	218	GLU	-1	-0.783	-0.869	17.301	-16.837	-16.837	0.000	0.000	0.000
213	A	219	PHE	0	0.029	0.010	18.465	-0.703	-0.703	0.000	0.000	0.000
214	A	220	THR	0	-0.014	-0.031	20.611	-0.096	-0.096	0.000	0.000	0.000
215	A	221	SER	0	-0.085	-0.055	15.469	-0.668	-0.668	0.000	0.000	0.000
216	A	222	TYR	0	0.056	0.018	15.239	-1.180	-1.180	0.000	0.000	0.000
217	A	223	LEU	0	-0.009	0.004	17.506	-0.280	-0.280	0.000	0.000	0.000
218	A	224	LYS	1	0.882	0.941	16.434	15.137	15.137	0.000	0.000	0.000
219	A	225	GLN	0	-0.064	-0.016	12.326	-1.672	-1.672	0.000	0.000	0.000
220	A	226	TYR	0	0.012	-0.006	12.258	-1.188	-1.188	0.000	0.000	0.000
221	A	227	PRO	0	-0.006	-0.002	17.514	0.828	0.828	0.000	0.000	0.000
222	A	228	ASP	-1	-0.913	-0.948	20.538	-13.239	-13.239	0.000	0.000	0.000
223	A	229	ASN	0	-0.056	-0.024	19.144	-0.317	-0.317	0.000	0.000	0.000
224	A	230	PHE	0	-0.028	-0.020	20.643	0.361	0.361	0.000	0.000	0.000
225	A	231	ARG	1	0.856	0.921	22.492	10.769	10.769	0.000	0.000	0.000
226	A	232	TYR	0	-0.048	-0.066	24.274	0.092	0.092	0.000	0.000	0.000
227	A	233	ASP	-1	-0.787	-0.861	26.571	-10.107	-10.107	0.000	0.000	0.000
228	A	234	LYS	1	0.847	0.902	26.851	11.331	11.331	0.000	0.000	0.000
229	A	235	ALA	0	0.016	0.006	31.875	0.237	0.237	0.000	0.000	0.000
230	A	236	LEU	0	0.009	0.013	32.705	0.067	0.067	0.000	0.000	0.000
231	A	237	SER	0	0.020	0.009	36.517	0.311	0.311	0.000	0.000	0.000
232	A	238	ARG	1	0.886	0.930	39.758	7.656	7.656	0.000	0.000	0.000
233	A	239	GLU	-1	-0.838	-0.928	36.489	-8.385	-8.385	0.000	0.000	0.000
234	A	240	GLN	0	0.009	0.020	35.131	-0.110	-0.110	0.000	0.000	0.000
235	A	241	LYS	1	0.878	0.931	39.348	6.965	6.965	0.000	0.000	0.000
236	A	242	ASN	0	0.015	0.002	41.488	0.025	0.025	0.000	0.000	0.000
237	A	243	ARG	1	0.897	0.931	43.148	6.951	6.951	0.000	0.000	0.000
238	A	244	SER	0	0.025	0.019	46.738	-0.031	-0.031	0.000	0.000	0.000
239	A	245	GLY	0	0.043	0.022	49.660	-0.027	-0.027	0.000	0.000	0.000
240	A	246	GLY	0	-0.009	-0.019	46.906	-0.012	-0.012	0.000	0.000	0.000
241	A	247	LYS	1	0.867	0.938	43.120	7.187	7.187	0.000	0.000	0.000
242	A	248	MET	0	-0.021	0.021	38.090	0.100	0.100	0.000	0.000	0.000
243	A	249	TYR	0	-0.014	-0.020	39.453	-0.059	-0.059	0.000	0.000	0.000
244	A	250	VAL	0	0.060	0.011	34.721	-0.039	-0.039	0.000	0.000	0.000
245	A	251	GLN	0	0.045	0.021	37.407	-0.282	-0.282	0.000	0.000	0.000
246	A	252	ASP	-1	-0.810	-0.883	40.202	-7.373	-7.373	0.000	0.000	0.000
247	A	253	LYS	1	0.850	0.897	33.914	9.177	9.177	0.000	0.000	0.000
248	A	254	ILE	0	-0.007	0.005	36.206	-0.144	-0.144	0.000	0.000	0.000
249	A	255	GLU	-1	-0.829	-0.900	37.915	-7.090	-7.090	0.000	0.000	0.000
250	A	256	GLU	-1	-0.894	-0.914	36.124	-8.732	-8.732	0.000	0.000	0.000
251	A	257	TYR	0	-0.016	-0.029	32.122	-0.033	-0.033	0.000	0.000	0.000
252	A	258	SER	0	-0.016	-0.016	36.928	-0.077	-0.077	0.000	0.000	0.000
253	A	259	ASP	-1	-0.833	-0.907	39.522	-7.727	-7.727	0.000	0.000	0.000
254	A	260	GLU	-1	-0.914	-0.937	33.072	-9.970	-9.970	0.000	0.000	0.000
255	A	261	ILE	0	0.005	0.001	34.506	-0.141	-0.141	0.000	0.000	0.000
256	A	262	PHE	0	-0.011	-0.016	36.187	-0.022	-0.022	0.000	0.000	0.000
257	A	263	LYS	1	0.975	0.995	34.316	9.284	9.284	0.000	0.000	0.000
258	A	264	LEU	0	-0.012	0.003	31.112	-0.100	-0.100	0.000	0.000	0.000
259	A	265	LEU	0	-0.052	-0.024	34.526	-0.065	-0.065	0.000	0.000	0.000
260	A	266	ASP	-1	-0.840	-0.910	36.707	-7.784	-7.784	0.000	0.000	0.000
261	A	267	GLY	0	-0.050	-0.015	34.987	0.082	0.082	0.000	0.000	0.000
262	A	268	GLY	0	-0.011	-0.002	34.061	-0.235	-0.235	0.000	0.000	0.000
263	A	269	ALA	0	-0.025	-0.011	31.705	-0.203	-0.203	0.000	0.000	0.000
264	A	270	HIS	0	0.048	0.044	29.911	0.615	0.615	0.000	0.000	0.000
265	A	271	ILE	0	-0.020	-0.009	31.584	-0.186	-0.186	0.000	0.000	0.000
266	A	272	TYR	0	-0.031	-0.042	28.737	0.324	0.324	0.000	0.000	0.000
267	A	273	PHE	0	0.008	-0.002	33.128	-0.056	-0.056	0.000	0.000	0.000
268	A	274	CYS	0	-0.035	-0.015	32.652	0.068	0.068	0.000	0.000	0.000
269	A	275	GLY	0	0.101	0.035	34.699	-0.122	-0.122	0.000	0.000	0.000
270	A	276	LEU	0	-0.023	0.001	36.232	0.177	0.177	0.000	0.000	0.000
271	A	277	LYS	1	0.898	0.915	39.875	7.215	7.215	0.000	0.000	0.000
272	A	278	GLY	0	-0.021	-0.011	42.468	0.087	0.087	0.000	0.000	0.000
273	A	279	MET	0	-0.012	0.023	35.893	0.087	0.087	0.000	0.000	0.000
274	A	280	MET	0	-0.007	0.006	39.932	-0.036	-0.036	0.000	0.000	0.000
275	A	281	PRO	0	-0.009	-0.003	42.855	0.029	0.029	0.000	0.000	0.000
276	A	282	GLY	0	0.074	0.040	44.886	0.050	0.050	0.000	0.000	0.000
277	A	283	ILE	0	0.014	0.009	38.570	-0.013	-0.013	0.000	0.000	0.000
278	A	284	GLN	0	0.023	0.014	42.520	0.024	0.024	0.000	0.000	0.000
279	A	285	ASP	-1	-0.884	-0.954	45.179	-6.387	-6.387	0.000	0.000	0.000
280	A	286	THR	0	-0.082	-0.037	42.879	0.123	0.123	0.000	0.000	0.000
281	A	287	LEU	0	0.002	-0.004	39.899	0.002	0.002	0.000	0.000	0.000
282	A	288	LYS	1	0.939	0.965	44.032	6.226	6.226	0.000	0.000	0.000
283	A	289	LYS	1	0.890	0.956	47.777	6.563	6.563	0.000	0.000	0.000
284	A	290	VAL	0	0.005	0.006	42.607	0.056	0.056	0.000	0.000	0.000
285	A	291	ALA	0	-0.007	-0.003	45.931	0.019	0.019	0.000	0.000	0.000
286	A	292	GLU	-1	-0.874	-0.944	47.335	-6.132	-6.132	0.000	0.000	0.000
287	A	293	ARG	1	0.767	0.860	46.043	6.948	6.948	0.000	0.000	0.000
288	A	294	ARG	1	0.806	0.885	42.315	7.511	7.511	0.000	0.000	0.000
289	A	295	GLY	0	-0.006	0.019	48.669	0.014	0.014	0.000	0.000	0.000
290	A	296	GLU	-1	-0.821	-0.895	45.293	-7.251	-7.251	0.000	0.000	0.000
291	A	297	SER	0	0.026	0.009	49.530	0.017	0.017	0.000	0.000	0.000
292	A	298	TRP	0	0.053	0.004	41.164	-0.141	-0.141	0.000	0.000	0.000
293	A	299	ASP	-1	-0.905	-0.946	46.833	-6.502	-6.502	0.000	0.000	0.000
294	A	300	GLN	0	-0.035	-0.024	48.292	-0.053	-0.053	0.000	0.000	0.000
295	A	301	LYS	1	0.855	0.920	42.085	7.437	7.437	0.000	0.000	0.000
296	A	302	LEU	0	-0.021	0.001	42.679	-0.198	-0.198	0.000	0.000	0.000
297	A	303	ALA	0	-0.022	-0.018	43.890	-0.115	-0.115	0.000	0.000	0.000
298	A	304	GLN	0	-0.013	0.004	42.128	0.053	0.053	0.000	0.000	0.000
299	A	305	LEU	0	0.055	0.026	38.229	-0.119	-0.119	0.000	0.000	0.000
300	A	306	LYS	1	0.946	0.981	39.611	7.040	7.040	0.000	0.000	0.000
301	A	307	LYS	1	0.931	0.970	41.544	7.103	7.103	0.000	0.000	0.000
302	A	308	ASN	0	-0.024	-0.028	38.572	0.081	0.081	0.000	0.000	0.000
303	A	309	LYS	1	0.824	0.913	36.671	7.660	7.660	0.000	0.000	0.000
304	A	310	GLN	0	0.021	0.014	34.911	0.001	0.001	0.000	0.000	0.000
305	A	311	TRP	0	-0.017	-0.007	35.089	-0.168	-0.168	0.000	0.000	0.000
306	A	312	HIS	1	0.827	0.920	33.259	9.627	9.627	0.000	0.000	0.000
307	A	313	VAL	0	-0.007	-0.014	35.879	-0.046	-0.046	0.000	0.000	0.000
308	A	314	GLU	-1	-0.905	-0.958	34.800	-8.743	-8.743	0.000	0.000	0.000
309	A	315	VAL	0	-0.011	-0.001	36.509	-0.159	-0.159	0.000	0.000	0.000
310	A	316	TYR	-1	-0.840	-0.901	35.085	-7.313	-7.313	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)