FMO DATABASE

FMODB ID: V5V81

Calculation Name: 4XBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-l-fucopyranose

Ligand 3-letter code: FUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XBM

Chain ID: A

ChEMBL ID:

UniProt ID: O00548

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2695012.982643
FMO2-HF: Nuclear repulsion	2587981.179703
FMO2-HF: Total energy	-107031.802941
FMO2-MP2: Total energy	-107327.656204

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:22:SER)

Summations of interaction energy for fragment #1(A:22: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.
-37.373	-29.815	24.062	-15.345	-16.276	-0.115

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.082 / q_NPA : -0.027

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	24	VAL	0	-0.054	-0.015	3.841	-1.344	1.289	-0.026	-1.636	-0.971	0.004
4	A	25	PHE	0	0.049	0.034	6.764	0.359	0.359	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.836	-0.893	9.773	-1.148	-1.148	0.000	0.000	0.000	0.000
6	A	27	LEU	0	0.008	0.004	12.977	0.105	0.105	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.885	0.962	16.524	0.358	0.358	0.000	0.000	0.000	0.000
8	A	29	LEU	0	0.017	0.017	19.795	0.026	0.026	0.000	0.000	0.000	0.000
9	A	30	GLN	0	0.035	0.008	23.176	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.801	-0.897	26.438	-0.135	-0.135	0.000	0.000	0.000	0.000
11	A	32	PHE	0	0.044	0.024	28.967	0.002	0.002	0.000	0.000	0.000	0.000
12	A	33	VAL	0	-0.005	-0.018	30.637	0.010	0.010	0.000	0.000	0.000	0.000
13	A	34	ASN	0	0.049	0.031	34.498	0.011	0.011	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.788	0.896	34.924	0.047	0.047	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.742	0.850	38.714	0.052	0.052	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.042	0.024	41.040	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	38	LEU	0	-0.008	-0.004	44.607	0.000	0.000	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.026	-0.024	44.929	0.003	0.003	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.067	0.032	44.501	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.004	0.010	38.598	0.007	0.007	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.953	0.966	40.851	0.004	0.004	0.000	0.000	0.000	0.000
22	A	43	ASN	0	0.024	0.037	36.882	0.000	0.000	0.000	0.000	0.000	0.000
23	A	44	CYS	0	-0.035	-0.018	35.977	0.002	0.002	0.000	0.000	0.000	0.000
24	A	45	CYS	0	-0.023	-0.019	39.727	0.001	0.001	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.831	0.904	38.250	0.023	0.023	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.026	0.019	42.908	0.003	0.003	0.000	0.000	0.000	0.000
27	A	48	GLY	0	-0.033	-0.006	46.247	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	49	ALA	0	-0.005	-0.005	47.941	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.018	0.003	48.009	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	51	PRO	0	-0.005	-0.021	47.413	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	52	PRO	0	-0.029	0.006	47.734	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	53	PRO	0	0.019	-0.001	45.230	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	55	ALA	0	0.023	0.013	38.904	0.000	0.000	0.000	0.000	0.000	0.000
34	A	57	ARG	1	0.858	0.918	32.732	0.059	0.059	0.000	0.000	0.000	0.000
35	A	58	THR	0	0.002	0.005	29.338	0.005	0.005	0.000	0.000	0.000	0.000
36	A	59	PHE	0	-0.002	0.007	25.612	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	60	PHE	0	0.023	0.000	23.576	0.009	0.009	0.000	0.000	0.000	0.000
38	A	61	ARG	1	0.862	0.930	22.096	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.005	-0.012	17.504	0.001	0.001	0.000	0.000	0.000	0.000
40	A	63	CYS	0	-0.112	-0.064	16.996	0.032	0.032	0.000	0.000	0.000	0.000
41	A	64	LEU	0	0.039	0.038	11.836	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.796	0.906	14.920	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	66	HIS	0	0.093	0.044	14.405	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	67	TYR	0	0.041	0.026	15.339	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	68	GLN	0	0.002	-0.012	17.784	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.043	0.014	21.335	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	70	SER	0	0.008	-0.002	24.669	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	71	VAL	0	-0.007	0.006	21.290	0.011	0.011	0.000	0.000	0.000	0.000
49	A	72	SER	0	0.025	0.028	23.679	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	73	PRO	0	0.023	-0.015	23.465	0.007	0.007	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.917	-0.951	24.469	0.123	0.123	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.058	0.015	22.035	0.013	0.013	0.000	0.000	0.000	0.000
53	A	76	PRO	0	0.022	0.027	20.399	0.002	0.002	0.000	0.000	0.000	0.000
54	A	78	THR	0	0.037	0.021	13.883	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	79	TYR	0	-0.033	-0.014	10.724	0.141	0.141	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.060	0.042	10.972	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	81	SER	0	-0.062	-0.043	13.443	0.009	0.009	0.000	0.000	0.000	0.000
58	A	82	ALA	0	0.027	0.011	16.014	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	83	VAL	0	0.010	0.009	18.259	0.025	0.025	0.000	0.000	0.000	0.000
60	A	84	THR	0	-0.015	-0.008	20.976	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	85	PRO	0	0.088	0.031	23.060	0.016	0.016	0.000	0.000	0.000	0.000
62	A	86	VAL	0	-0.026	-0.025	26.254	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	87	LEU	0	-0.039	-0.008	23.781	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.016	0.009	28.265	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.022	-0.012	31.826	0.008	0.008	0.000	0.000	0.000	0.000
66	A	90	ASP	-1	-0.786	-0.877	35.123	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	91	SER	0	-0.048	-0.022	34.500	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	PHE	0	0.010	0.015	28.579	0.000	0.000	0.000	0.000	0.000	0.000
69	A	93	SER	0	0.027	0.000	29.832	0.002	0.002	0.000	0.000	0.000	0.000
70	A	94	LEU	0	0.048	0.037	24.889	0.000	0.000	0.000	0.000	0.000	0.000
71	A	95	PRO	0	-0.043	-0.018	25.343	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	106	ASN	0	0.009	-0.016	19.647	0.009	0.009	0.000	0.000	0.000	0.000
73	A	107	PRO	0	-0.037	-0.007	15.732	0.041	0.041	0.000	0.000	0.000	0.000
74	A	108	ILE	0	0.015	0.004	14.908	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	109	ARG	1	0.890	0.935	8.589	1.649	1.649	0.000	0.000	0.000	0.000
76	A	110	PHE	0	0.018	-0.002	10.209	0.121	0.121	0.000	0.000	0.000	0.000
77	A	111	PRO	0	-0.016	-0.016	6.276	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	112	PHE	0	-0.003	-0.004	3.761	0.333	0.670	0.000	-0.061	-0.277	0.000
79	A	113	GLY	0	0.033	0.017	2.254	-5.722	-3.136	2.081	-2.486	-2.181	-0.022
80	A	114	PHE	0	-0.041	-0.024	2.633	0.634	1.238	0.899	-0.085	-1.419	-0.003
81	A	115	THR	0	0.026	0.001	2.827	-0.208	1.038	0.729	-0.662	-1.314	-0.004
82	A	116	TRP	0	-0.009	0.009	4.137	-2.200	-2.017	0.000	-0.041	-0.142	0.000
83	A	117	PRO	0	-0.027	-0.014	6.068	-0.314	-0.314	0.000	0.000	0.000	0.000
84	A	118	GLY	0	0.036	0.040	9.538	-0.212	-0.212	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.042	-0.024	11.479	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	120	PHE	0	-0.041	-0.035	12.789	0.091	0.091	0.000	0.000	0.000	0.000
87	A	121	SER	0	-0.033	-0.034	14.872	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	122	LEU	0	-0.004	0.017	16.533	0.009	0.009	0.000	0.000	0.000	0.000
89	A	123	ILE	0	-0.015	-0.014	18.290	0.002	0.002	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.031	-0.008	20.398	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	125	GLU	-1	-0.773	-0.861	22.699	0.027	0.027	0.000	0.000	0.000	0.000
92	A	126	ALA	0	0.027	0.021	25.750	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	127	LEU	0	-0.026	-0.029	26.926	0.014	0.014	0.000	0.000	0.000	0.000
94	A	128	HIS	0	-0.015	-0.010	30.658	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	129	THR	0	-0.009	-0.013	31.045	0.004	0.004	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.812	-0.893	34.155	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	131	SER	-1	-0.770	-0.860	35.462	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	132	PRO	0	-0.107	-0.047	31.962	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	133	DAS	-1	-0.961	-0.985	29.796	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	134	ASP	-1	-0.706	-0.868	29.010	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	135	LEU	0	-0.059	-0.011	26.045	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	136	ALA	0	-0.025	-0.015	26.568	0.002	0.002	0.000	0.000	0.000	0.000
103	A	137	THR	0	-0.015	-0.026	27.112	0.000	0.000	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.773	-0.874	28.975	0.003	0.003	0.000	0.000	0.000	0.000
105	A	139	ASN	0	-0.107	-0.046	29.575	0.010	0.010	0.000	0.000	0.000	0.000
106	A	140	PRO	0	-0.031	-0.005	31.422	0.002	0.002	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.899	-0.971	34.584	0.004	0.004	0.000	0.000	0.000	0.000
108	A	142	ARG	1	0.746	0.865	30.359	0.020	0.020	0.000	0.000	0.000	0.000
109	A	143	LEU	0	-0.013	-0.006	29.601	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	144	ILE	0	-0.020	0.001	31.872	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.052	-0.040	30.807	0.006	0.006	0.000	0.000	0.000	0.000
112	A	146	ARG	1	0.864	0.908	26.556	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	147	LEU	0	-0.005	0.030	23.036	0.001	0.001	0.000	0.000	0.000	0.000
114	A	148	ALA	0	0.013	-0.011	23.105	0.002	0.002	0.000	0.000	0.000	0.000
115	A	149	THR	0	-0.010	0.002	20.636	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	150	GLN	0	-0.004	0.000	19.700	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	151	ARG	1	0.771	0.866	17.205	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.052	0.014	14.126	0.092	0.092	0.000	0.000	0.000	0.000
119	A	153	LEU	0	-0.027	-0.003	12.040	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	154	THR	0	0.050	0.032	11.794	0.129	0.129	0.000	0.000	0.000	0.000
121	A	155	VAL	0	-0.035	-0.013	6.792	-0.037	-0.037	0.000	0.000	0.000	0.000
122	A	156	GLY	0	0.030	0.009	10.122	0.019	0.019	0.000	0.000	0.000	0.000
123	A	157	GLU	-1	-0.855	-0.927	12.128	-0.962	-0.962	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.957	-0.961	14.410	-0.231	-0.231	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.013	-0.021	16.143	0.010	0.010	0.000	0.000	0.000	0.000
126	A	160	SER	0	0.046	0.039	17.326	0.059	0.059	0.000	0.000	0.000	0.000
127	A	161	GLN	0	-0.049	-0.042	19.278	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	162	ASP	-1	-0.791	-0.854	22.627	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	163	LEU	0	-0.004	-0.019	24.506	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	164	HIS	0	0.020	0.017	26.577	0.011	0.011	0.000	0.000	0.000	0.000
131	A	165	SER	0	-0.030	-0.033	28.454	0.003	0.003	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.021	-0.028	31.796	0.011	0.011	0.000	0.000	0.000	0.000
133	A	167	GLY	0	-0.023	-0.010	33.770	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	168	ARG	1	0.900	0.948	35.385	0.020	0.020	0.000	0.000	0.000	0.000
135	A	169	THR	0	0.029	0.027	31.594	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	170	ASP	-1	-0.784	-0.875	31.771	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	171	LEU	0	-0.013	0.021	24.485	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	172	LYS	1	0.812	0.912	26.645	0.155	0.155	0.000	0.000	0.000	0.000
139	A	173	TYR	0	-0.092	-0.066	19.753	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	174	SER	0	0.037	-0.003	20.522	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	TYR	0	-0.019	-0.018	15.649	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.760	0.857	13.218	0.887	0.887	0.000	0.000	0.000	0.000
143	A	177	PHE	0	0.020	0.008	4.291	-0.123	0.047	-0.001	-0.027	-0.142	0.000
144	A	178	VAL	0	0.008	0.014	8.869	0.184	0.184	0.000	0.000	0.000	0.000
145	A	179	CYS	0	-0.080	-0.030	2.965	1.866	3.437	0.185	-0.826	-0.930	0.002
146	A	180	ASP	-1	-0.849	-0.925	1.895	-17.292	-18.511	9.324	-4.577	-3.527	-0.051
147	A	181	GLU	-1	-0.904	-0.972	4.824	-0.495	-0.417	-0.001	-0.007	-0.069	0.000
148	A	182	HIS	0	-0.032	-0.007	6.442	0.003	0.003	0.000	0.000	0.000	0.000
149	A	183	TYR	0	0.016	0.021	3.099	-1.408	0.868	0.936	-1.087	-2.125	-0.008
150	A	184	TYR	0	-0.024	-0.007	5.318	0.180	0.184	-0.001	-0.001	-0.002	0.000
151	A	185	GLY	0	0.040	0.011	5.888	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	186	GLU	-1	-0.952	-0.984	7.150	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	187	GLY	0	0.058	0.027	6.205	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	189	SER	0	0.027	0.024	1.815	-12.134	-15.177	9.935	-3.853	-3.039	-0.033
155	A	190	VAL	0	-0.035	0.002	3.686	0.220	0.352	0.002	0.004	-0.138	0.000
156	A	191	PHE	0	0.027	0.017	5.686	-0.457	-0.457	0.000	0.000	0.000	0.000
157	A	192	CYS	0	-0.128	-0.081	7.329	0.426	0.426	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.937	0.955	10.224	0.416	0.416	0.000	0.000	0.000	0.000
159	A	194	PRO	0	-0.010	-0.014	12.432	0.091	0.091	0.000	0.000	0.000	0.000
160	A	195	ARG	1	0.837	0.917	16.155	0.063	0.063	0.000	0.000	0.000	0.000
161	A	196	ASP	-1	-0.821	-0.883	18.793	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	197	ASP	-1	-0.790	-0.873	21.094	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	198	ALA	0	-0.015	-0.017	23.988	0.005	0.005	0.000	0.000	0.000	0.000
164	A	199	PHE	0	-0.034	-0.022	19.756	0.014	0.014	0.000	0.000	0.000	0.000
165	A	200	GLY	0	-0.027	-0.011	20.578	0.014	0.014	0.000	0.000	0.000	0.000
166	A	201	HIS	1	0.808	0.894	21.558	0.052	0.052	0.000	0.000	0.000	0.000
167	A	202	PHE	0	-0.004	-0.003	14.840	0.018	0.018	0.000	0.000	0.000	0.000
168	A	203	THR	0	0.037	0.023	17.542	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	205	GLY	0	0.040	0.020	14.624	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.945	-0.964	13.075	-0.434	-0.434	0.000	0.000	0.000	0.000
171	A	207	ARG	1	0.859	0.917	10.684	0.089	0.089	0.000	0.000	0.000	0.000
172	A	208	GLY	0	0.036	0.006	9.708	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	209	GLU	-1	-0.872	-0.928	10.726	-0.209	-0.209	0.000	0.000	0.000	0.000
174	A	210	LYS	1	0.952	0.973	12.521	0.065	0.065	0.000	0.000	0.000	0.000
175	A	211	VAL	0	0.023	0.015	16.260	0.048	0.048	0.000	0.000	0.000	0.000
176	A	212	CYS	0	-0.077	-0.016	19.092	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	213	ASN	0	0.019	-0.003	21.995	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	214	PRO	0	-0.007	-0.015	24.292	0.017	0.017	0.000	0.000	0.000	0.000
179	A	215	GLY	0	0.037	0.017	27.892	0.002	0.002	0.000	0.000	0.000	0.000
180	A	216	TRP	0	0.001	-0.015	25.167	0.017	0.017	0.000	0.000	0.000	0.000
181	A	217	LYS	1	0.879	0.923	24.810	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.079	0.045	23.981	0.003	0.003	0.000	0.000	0.000	0.000
183	A	219	PRO	0	-0.034	-0.029	19.814	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	220	TYR	0	-0.007	-0.007	16.568	0.004	0.004	0.000	0.000	0.000	0.000
185	A	222	THR	0	0.035	0.007	22.194	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.857	-0.902	24.564	0.028	0.028	0.000	0.000	0.000	0.000
187	A	224	PRO	0	0.009	0.008	27.651	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	225	ILE	0	-0.044	-0.019	28.415	0.008	0.008	0.000	0.000	0.000	0.000
189	A	226	CYS	0	-0.025	-0.030	31.794	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.022	-0.005	35.544	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	228	PRO	0	0.009	-0.016	36.406	0.004	0.004	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.037	0.017	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	230	CYS	0	-0.078	-0.030	38.312	0.005	0.005	0.000	0.000	0.000	0.000
194	A	231	ASP	-1	-0.749	-0.853	40.136	0.012	0.012	0.000	0.000	0.000	0.000
195	A	232	GLU	-1	-0.907	-0.955	35.519	0.018	0.018	0.000	0.000	0.000	0.000
196	A	233	GLN	0	-0.005	0.000	39.484	0.004	0.004	0.000	0.000	0.000	0.000
197	A	234	HIS	1	0.782	0.879	42.070	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	235	GLY	0	0.043	0.023	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	236	PHE	0	-0.080	-0.038	37.751	0.004	0.004	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.785	-0.876	33.998	0.006	0.006	0.000	0.000	0.000	0.000
201	A	239	LYS	1	0.832	0.903	32.795	0.023	0.023	0.000	0.000	0.000	0.000
202	A	240	PRO	0	-0.008	0.002	30.352	0.004	0.004	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.034	0.015	32.753	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.811	-0.868	36.278	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	244	LYS	1	0.774	0.886	38.212	0.006	0.006	0.000	0.000	0.000	0.000
206	A	245	CYS	0	0.000	0.020	42.231	0.003	0.003	0.000	0.000	0.000	0.000
207	A	246	ARG	1	0.888	0.939	38.334	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	247	VAL	0	0.023	-0.007	45.300	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	248	GLY	0	0.002	0.002	48.770	0.002	0.002	0.000	0.000	0.000	0.000
210	A	249	TRP	0	-0.036	-0.024	47.620	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	GLN	0	-0.042	-0.035	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.061	0.030	48.937	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	ARG	1	0.853	0.928	43.309	0.023	0.023	0.000	0.000	0.000	0.000
214	A	253	TYR	0	-0.005	-0.020	42.141	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	255	ASP	-1	-0.829	-0.924	46.307	0.000	0.000	0.000	0.000	0.000	0.000
216	A	256	GLU	-1	-0.884	-0.940	47.925	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	257	CYS	0	-0.052	-0.010	50.958	0.001	0.001	0.000	0.000	0.000	0.000
218	A	258	ILE	0	-0.037	0.001	51.765	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	259	ARG	1	0.860	0.908	54.975	0.000	0.000	0.000	0.000	0.000	0.000
220	A	260	TYR	0	-0.004	-0.003	58.687	0.001	0.001	0.000	0.000	0.000	0.000
221	A	261	PRO	0	-0.004	-0.014	59.988	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	262	GLY	0	0.030	0.012	62.188	0.000	0.000	0.000	0.000	0.000	0.000
223	A	263	CYS	0	-0.117	-0.041	60.050	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	264	LEU	0	0.000	0.002	64.471	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	265	HIS	0	-0.033	0.007	65.626	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	266	GLY	0	0.093	0.032	64.893	0.001	0.001	0.000	0.000	0.000	0.000
227	A	267	THR	0	-0.039	-0.011	59.266	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	GLN	0	0.051	0.026	55.629	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	GLN	0	-0.045	-0.028	50.849	0.002	0.002	0.000	0.000	0.000	0.000
230	A	271	PRO	0	0.016	0.014	51.740	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	272	TRP	0	-0.021	-0.016	53.326	0.001	0.001	0.000	0.000	0.000	0.000
232	A	273	GLN	0	0.086	0.049	57.925	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	275	ASN	0	-0.015	-0.013	60.194	0.001	0.001	0.000	0.000	0.000	0.000
234	A	276	CYS	0	-0.065	-0.020	64.157	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	277	GLN	0	0.012	0.003	66.407	0.000	0.000	0.000	0.000	0.000	0.000
236	A	278	GLU	-1	-0.938	-0.982	68.120	0.001	0.001	0.000	0.000	0.000	0.000
237	A	279	GLY	0	0.022	0.013	71.392	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	280	TRP	0	-0.022	0.000	70.774	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.027	0.010	71.883	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	GLY	0	0.051	0.023	71.979	0.000	0.000	0.000	0.000	0.000	0.000
241	A	283	LEU	0	-0.022	-0.012	65.279	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	PHE	0	0.002	-0.004	66.820	0.000	0.000	0.000	0.000	0.000	0.000
243	A	286	ASN	0	0.037	0.007	69.514	0.000	0.000	0.000	0.000	0.000	0.000
244	A	287	GLN	0	-0.036	-0.017	72.228	0.000	0.000	0.000	0.000	0.000	0.000
245	A	288	ASP	-1	-0.719	-0.836	75.150	0.001	0.001	0.000	0.000	0.000	0.000
246	A	289	LEU	0	-0.046	-0.024	76.492	0.000	0.000	0.000	0.000	0.000	0.000
247	A	290	ASN	0	-0.065	-0.034	76.784	0.000	0.000	0.000	0.000	0.000	0.000
248	A	291	TYR	0	-0.109	-0.063	77.694	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)