FMO DATABASE

FMODB ID: YZ962

Calculation Name: 4XBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-l-fucopyranose

ligand 3-letter code: FUC

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:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2691950.094465
FMO2-HF: Nuclear repulsion	2584921.880141
FMO2-HF: Total energy	-107028.214325
FMO2-MP2: Total energy	-107324.265745

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: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.
-34.354	-24.115	18.526	-13.753	-15.011	-0.094

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 : -0.080 / q_NPA : -0.020

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	-0.028	-0.005	3.798	-2.537	0.918	-0.035	-2.152	-1.267	0.009
4	A	25	PHE	0	0.017	0.012	6.814	0.307	0.307	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.817	-0.880	9.839	-1.043	-1.043	0.000	0.000	0.000	0.000
6	A	27	LEU	0	0.005	0.000	12.969	0.092	0.092	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.906	0.965	16.372	0.358	0.358	0.000	0.000	0.000	0.000
8	A	29	LEU	0	-0.011	-0.006	19.489	0.027	0.027	0.000	0.000	0.000	0.000
9	A	30	GLN	0	0.027	0.006	22.909	0.001	0.001	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.788	-0.907	26.204	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	32	PHE	0	0.092	0.054	28.917	0.004	0.004	0.000	0.000	0.000	0.000
12	A	33	VAL	0	-0.015	-0.026	30.393	0.010	0.010	0.000	0.000	0.000	0.000
13	A	34	ASN	0	0.041	0.020	34.219	0.010	0.010	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.822	0.922	34.937	0.038	0.038	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.797	0.893	38.348	0.043	0.043	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.001	0.003	40.883	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	38	LEU	0	0.030	-0.002	44.558	0.000	0.000	0.000	0.000	0.000	0.000
18	A	39	LEU	0	-0.044	-0.018	44.961	0.002	0.002	0.000	0.000	0.000	0.000
19	A	40	GLY	0	0.052	0.030	44.806	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.015	-0.002	38.440	0.006	0.006	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.966	0.974	41.235	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	43	ASN	0	0.053	0.049	35.902	0.000	0.000	0.000	0.000	0.000	0.000
23	A	44	CYS	0	-0.063	-0.027	36.259	0.003	0.003	0.000	0.000	0.000	0.000
24	A	45	CYS	0	-0.026	-0.007	40.053	0.001	0.001	0.000	0.000	0.000	0.000
25	A	46	ARG	1	0.847	0.907	38.776	0.012	0.012	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.028	0.013	43.286	0.003	0.003	0.000	0.000	0.000	0.000
27	A	48	GLY	0	-0.055	-0.020	46.181	0.000	0.000	0.000	0.000	0.000	0.000
28	A	49	ALA	0	0.016	0.007	47.982	0.002	0.002	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.010	-0.003	47.697	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	51	PRO	0	-0.012	-0.023	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	52	PRO	0	-0.037	-0.004	48.220	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	53	PRO	0	0.043	0.009	45.388	0.000	0.000	0.000	0.000	0.000	0.000
33	A	55	ALA	0	0.014	0.008	39.046	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	57	ARG	1	0.798	0.860	33.063	0.047	0.047	0.000	0.000	0.000	0.000
35	A	58	THR	0	0.024	0.014	29.530	0.008	0.008	0.000	0.000	0.000	0.000
36	A	59	PHE	0	-0.023	0.003	25.619	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	60	PHE	0	0.020	0.004	23.737	0.010	0.010	0.000	0.000	0.000	0.000
38	A	61	ARG	1	0.884	0.939	21.731	-0.074	-0.074	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.006	-0.007	17.288	0.009	0.009	0.000	0.000	0.000	0.000
40	A	63	CYS	0	-0.129	-0.077	16.861	0.035	0.035	0.000	0.000	0.000	0.000
41	A	64	LEU	0	0.041	0.040	11.812	0.003	0.003	0.000	0.000	0.000	0.000
42	A	65	LYS	1	0.819	0.913	14.467	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	66	HIS	0	0.072	0.035	14.363	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	67	TYR	0	0.037	0.024	15.278	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	68	GLN	0	0.004	-0.008	17.634	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	69	ALA	0	0.043	0.015	21.280	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	70	SER	0	0.014	-0.002	24.353	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	71	VAL	0	-0.016	-0.002	21.635	0.011	0.011	0.000	0.000	0.000	0.000
49	A	72	SER	0	0.012	0.012	23.442	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	73	PRO	0	0.019	-0.018	23.321	0.012	0.012	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.943	-0.954	24.344	0.140	0.140	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.015	-0.015	21.746	0.018	0.018	0.000	0.000	0.000	0.000
53	A	76	PRO	0	0.015	0.031	20.648	0.000	0.000	0.000	0.000	0.000	0.000
54	A	78	THR	0	0.055	0.037	13.683	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	79	TYR	0	-0.026	-0.016	10.509	0.120	0.120	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.078	0.059	10.972	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	81	SER	0	-0.062	-0.038	13.526	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	82	ALA	0	0.057	0.023	15.859	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	83	VAL	0	-0.015	-0.005	18.257	0.016	0.016	0.000	0.000	0.000	0.000
60	A	84	THR	0	-0.021	-0.008	20.739	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	85	PRO	0	0.087	0.030	22.855	0.016	0.016	0.000	0.000	0.000	0.000
62	A	86	VAL	0	-0.017	-0.025	25.973	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	87	LEU	0	-0.040	-0.011	23.618	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.013	0.001	28.074	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.014	-0.006	31.625	0.009	0.009	0.000	0.000	0.000	0.000
66	A	90	ASP	-1	-0.775	-0.880	35.158	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	91	SER	0	-0.047	-0.007	34.312	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	PHE	0	0.002	0.007	28.353	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	93	SER	0	0.018	-0.005	29.983	0.001	0.001	0.000	0.000	0.000	0.000
70	A	94	LEU	0	0.031	0.027	24.980	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	95	PRO	0	-0.034	-0.012	25.637	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	106	ASN	0	0.003	-0.020	19.365	0.003	0.003	0.000	0.000	0.000	0.000
73	A	107	PRO	0	-0.031	-0.002	15.672	0.045	0.045	0.000	0.000	0.000	0.000
74	A	108	ILE	0	0.004	0.003	14.932	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	109	ARG	1	0.905	0.938	8.449	1.633	1.633	0.000	0.000	0.000	0.000
76	A	110	PHE	0	0.012	0.003	10.308	0.078	0.078	0.000	0.000	0.000	0.000
77	A	111	PRO	0	-0.006	-0.003	6.312	-0.176	-0.176	0.000	0.000	0.000	0.000
78	A	112	PHE	0	-0.011	-0.011	3.961	-0.014	0.364	0.000	-0.089	-0.288	0.000
79	A	113	GLY	0	0.045	0.022	2.432	-4.193	-2.728	2.104	-1.736	-1.834	-0.023
80	A	114	PHE	0	-0.045	-0.023	3.046	-0.430	0.507	0.617	-0.335	-1.218	-0.002
81	A	115	THR	0	0.032	0.006	3.147	2.323	3.198	0.491	-0.451	-0.916	0.000
82	A	116	TRP	0	-0.024	0.004	4.495	-1.347	-1.233	-0.001	-0.014	-0.099	0.000
83	A	117	PRO	0	-0.040	-0.010	6.237	-0.469	-0.469	0.000	0.000	0.000	0.000
84	A	118	GLY	0	0.056	0.045	9.783	-0.193	-0.193	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.039	-0.004	11.474	-0.148	-0.148	0.000	0.000	0.000	0.000
86	A	120	PHE	0	-0.032	-0.031	12.898	0.099	0.099	0.000	0.000	0.000	0.000
87	A	121	SER	0	-0.036	-0.041	14.967	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	122	LEU	0	-0.008	0.017	16.831	0.016	0.016	0.000	0.000	0.000	0.000
89	A	123	ILE	0	-0.003	-0.013	18.472	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	124	ILE	0	-0.021	0.000	20.705	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	125	GLU	-1	-0.773	-0.864	22.548	0.046	0.046	0.000	0.000	0.000	0.000
92	A	126	ALA	0	0.001	0.006	25.739	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	127	LEU	0	-0.030	-0.032	26.755	0.013	0.013	0.000	0.000	0.000	0.000
94	A	128	HIS	0	-0.007	0.002	30.388	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	129	THR	0	-0.032	-0.018	31.164	0.006	0.006	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.792	-0.896	34.297	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	131	SER	-1	-0.598	-0.708	34.929	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	132	PRO	0	-0.136	-0.100	31.487	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	133	DAS	0	-0.493	-0.255	29.831	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	134	ASP	-2	-1.225	-1.411	29.713	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	135	LEU	0	-0.120	-0.238	26.079	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	136	ALA	0	-0.008	-0.027	26.309	0.008	0.008	0.000	0.000	0.000	0.000
103	A	137	THR	0	0.022	-0.010	26.915	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.787	-0.890	28.716	0.019	0.019	0.000	0.000	0.000	0.000
105	A	139	ASN	0	-0.089	-0.040	29.305	0.009	0.009	0.000	0.000	0.000	0.000
106	A	140	PRO	0	-0.070	-0.008	31.045	0.003	0.003	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.929	-0.972	33.859	0.017	0.017	0.000	0.000	0.000	0.000
108	A	142	ARG	1	0.756	0.935	30.929	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	143	LEU	0	0.036	-0.054	29.177	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	144	ILE	0	-0.033	-0.013	31.631	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.064	-0.032	30.729	0.006	0.006	0.000	0.000	0.000	0.000
112	A	146	ARG	1	0.879	0.918	26.430	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	147	LEU	0	-0.019	0.023	22.907	0.001	0.001	0.000	0.000	0.000	0.000
114	A	148	ALA	0	0.010	-0.018	23.245	0.008	0.008	0.000	0.000	0.000	0.000
115	A	149	THR	0	-0.006	0.004	21.130	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	150	GLN	0	-0.019	0.000	19.872	0.002	0.002	0.000	0.000	0.000	0.000
117	A	151	ARG	1	0.787	0.867	17.370	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	152	HIS	0	0.042	0.014	14.890	0.096	0.096	0.000	0.000	0.000	0.000
119	A	153	LEU	0	-0.043	-0.023	11.864	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	154	THR	0	0.048	0.025	12.075	0.121	0.121	0.000	0.000	0.000	0.000
121	A	155	VAL	0	-0.020	-0.009	7.058	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	156	GLY	0	0.034	0.024	10.339	0.050	0.050	0.000	0.000	0.000	0.000
123	A	157	GLU	-1	-0.886	-0.942	12.181	-0.958	-0.958	0.000	0.000	0.000	0.000
124	A	158	GLU	-1	-0.952	-0.964	14.443	-0.249	-0.249	0.000	0.000	0.000	0.000
125	A	159	TRP	0	-0.013	-0.026	16.122	0.026	0.026	0.000	0.000	0.000	0.000
126	A	160	SER	0	0.036	0.031	17.160	0.053	0.053	0.000	0.000	0.000	0.000
127	A	161	GLN	0	-0.039	-0.025	19.207	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	162	ASP	-1	-0.771	-0.853	22.477	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	163	LEU	0	-0.027	-0.018	24.253	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	164	HIS	0	0.018	0.023	26.424	0.012	0.012	0.000	0.000	0.000	0.000
131	A	165	SER	0	0.000	-0.019	28.239	0.000	0.000	0.000	0.000	0.000	0.000
132	A	166	SER	0	-0.004	-0.029	32.006	0.009	0.009	0.000	0.000	0.000	0.000
133	A	167	GLY	0	-0.032	-0.010	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	ARG	1	0.902	0.951	35.592	0.009	0.009	0.000	0.000	0.000	0.000
135	A	169	THR	0	0.001	-0.005	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	170	ASP	-1	-0.819	-0.897	31.638	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	171	LEU	0	0.000	0.034	24.102	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	172	LYS	1	0.779	0.904	26.716	0.143	0.143	0.000	0.000	0.000	0.000
139	A	173	TYR	0	-0.070	-0.064	19.976	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	174	SER	0	0.027	-0.001	20.184	0.000	0.000	0.000	0.000	0.000	0.000
141	A	175	TYR	0	-0.027	-0.017	15.382	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	176	ARG	1	0.784	0.868	13.127	0.889	0.889	0.000	0.000	0.000	0.000
143	A	177	PHE	0	0.021	0.006	4.565	-0.290	-0.140	-0.001	-0.021	-0.127	0.000
144	A	178	VAL	0	0.005	0.004	8.906	0.113	0.113	0.000	0.000	0.000	0.000
145	A	179	CYS	0	-0.087	-0.032	3.127	1.145	2.342	0.056	-0.597	-0.656	0.000
146	A	180	ASP	-1	-0.851	-0.933	2.201	-15.658	-13.867	4.958	-3.464	-3.285	-0.035
147	A	181	GLU	-1	-0.870	-0.952	4.577	-0.522	-0.424	-0.001	-0.009	-0.088	0.000
148	A	182	HIS	0	-0.048	-0.023	5.957	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	183	TYR	0	0.016	0.017	3.085	-1.347	1.031	1.069	-1.142	-2.305	-0.008
150	A	184	TYR	0	0.001	0.006	5.275	0.069	0.061	-0.001	-0.001	0.010	0.000
151	A	185	GLY	0	0.036	0.009	6.248	-0.137	-0.137	0.000	0.000	0.000	0.000
152	A	186	GLU	-1	-0.944	-0.985	7.693	-0.203	-0.203	0.000	0.000	0.000	0.000
153	A	187	GLY	0	0.034	0.015	6.104	0.118	0.118	0.000	0.000	0.000	0.000
154	A	189	SER	0	0.035	0.024	1.811	-12.060	-14.782	9.269	-3.727	-2.821	-0.035
155	A	190	VAL	0	-0.033	-0.005	3.742	0.803	0.934	0.001	-0.015	-0.117	0.000
156	A	191	PHE	0	0.014	0.021	5.880	-0.428	-0.428	0.000	0.000	0.000	0.000
157	A	192	CYS	0	-0.116	-0.070	7.162	0.353	0.353	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.908	0.932	9.753	0.330	0.330	0.000	0.000	0.000	0.000
159	A	194	PRO	0	-0.007	-0.009	12.684	0.082	0.082	0.000	0.000	0.000	0.000
160	A	195	ARG	1	0.853	0.923	16.293	0.062	0.062	0.000	0.000	0.000	0.000
161	A	196	ASP	-1	-0.858	-0.901	18.646	-0.111	-0.111	0.000	0.000	0.000	0.000
162	A	197	ASP	-1	-0.819	-0.904	21.033	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	198	ALA	0	-0.020	-0.020	23.966	0.005	0.005	0.000	0.000	0.000	0.000
164	A	199	PHE	0	-0.046	-0.023	19.503	0.012	0.012	0.000	0.000	0.000	0.000
165	A	200	GLY	0	-0.002	0.000	20.662	0.014	0.014	0.000	0.000	0.000	0.000
166	A	201	HIS	1	0.830	0.910	21.644	0.063	0.063	0.000	0.000	0.000	0.000
167	A	202	PHE	0	0.022	0.000	14.813	0.018	0.018	0.000	0.000	0.000	0.000
168	A	203	THR	0	0.006	0.006	17.745	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	205	GLY	0	0.054	0.030	14.890	0.000	0.000	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.945	-0.961	13.922	-0.487	-0.487	0.000	0.000	0.000	0.000
171	A	207	ARG	1	0.885	0.927	11.553	0.117	0.117	0.000	0.000	0.000	0.000
172	A	208	GLY	0	0.022	0.002	10.258	-0.066	-0.066	0.000	0.000	0.000	0.000
173	A	209	GLU	-1	-0.901	-0.938	11.294	-0.273	-0.273	0.000	0.000	0.000	0.000
174	A	210	LYS	1	0.941	0.965	13.398	0.064	0.064	0.000	0.000	0.000	0.000
175	A	211	VAL	0	0.025	0.020	16.541	0.043	0.043	0.000	0.000	0.000	0.000
176	A	212	CYS	0	-0.089	-0.017	19.518	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	213	ASN	0	0.040	0.023	22.270	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	214	PRO	0	0.028	0.002	24.415	0.015	0.015	0.000	0.000	0.000	0.000
179	A	215	GLY	0	0.040	0.018	28.046	0.002	0.002	0.000	0.000	0.000	0.000
180	A	216	TRP	0	0.010	0.000	25.421	0.018	0.018	0.000	0.000	0.000	0.000
181	A	217	LYS	1	0.896	0.923	25.390	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.063	0.038	24.551	0.005	0.005	0.000	0.000	0.000	0.000
183	A	219	PRO	0	-0.022	-0.019	20.459	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	220	TYR	0	-0.012	-0.017	16.897	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	222	THR	0	0.053	0.021	22.529	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	223	GLU	-1	-0.889	-0.935	24.802	0.013	0.013	0.000	0.000	0.000	0.000
187	A	224	PRO	0	0.006	0.018	27.934	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	225	ILE	0	-0.071	-0.040	28.674	0.007	0.007	0.000	0.000	0.000	0.000
189	A	226	CYS	0	0.000	-0.018	32.002	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	227	LEU	0	-0.024	-0.001	35.714	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	228	PRO	0	0.016	-0.013	36.785	0.004	0.004	0.000	0.000	0.000	0.000
192	A	229	GLY	0	0.029	0.017	39.043	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	230	CYS	0	-0.078	-0.043	38.227	0.004	0.004	0.000	0.000	0.000	0.000
194	A	231	ASP	-1	-0.769	-0.860	40.821	0.005	0.005	0.000	0.000	0.000	0.000
195	A	232	GLU	-1	-0.920	-0.958	36.405	0.007	0.007	0.000	0.000	0.000	0.000
196	A	233	GLN	0	-0.019	-0.003	39.885	0.004	0.004	0.000	0.000	0.000	0.000
197	A	234	HIS	1	0.758	0.857	42.389	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	235	GLY	0	0.066	0.032	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	236	PHE	0	-0.081	-0.034	37.696	0.003	0.003	0.000	0.000	0.000	0.000
200	A	238	ASP	-1	-0.789	-0.874	34.426	0.000	0.000	0.000	0.000	0.000	0.000
201	A	239	LYS	1	0.841	0.899	32.890	0.028	0.028	0.000	0.000	0.000	0.000
202	A	240	PRO	0	0.018	0.022	30.452	0.004	0.004	0.000	0.000	0.000	0.000
203	A	241	GLY	0	-0.009	-0.012	32.899	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	242	GLU	-1	-0.816	-0.879	36.405	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	244	LYS	1	0.774	0.892	38.614	0.012	0.012	0.000	0.000	0.000	0.000
206	A	245	CYS	0	-0.007	0.020	42.177	0.003	0.003	0.000	0.000	0.000	0.000
207	A	246	ARG	1	0.889	0.940	38.616	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	247	VAL	0	0.024	-0.003	45.504	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	248	GLY	0	0.004	0.002	48.863	0.001	0.001	0.000	0.000	0.000	0.000
210	A	249	TRP	0	-0.059	-0.039	48.081	0.000	0.000	0.000	0.000	0.000	0.000
211	A	250	GLN	0	-0.037	-0.028	49.512	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.098	0.048	49.811	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	ARG	1	0.852	0.925	43.374	0.030	0.030	0.000	0.000	0.000	0.000
214	A	253	TYR	0	0.029	0.000	42.932	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	255	ASP	-1	-0.837	-0.923	46.684	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	256	GLU	-1	-0.897	-0.944	48.239	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	257	CYS	0	-0.062	-0.001	51.705	0.001	0.001	0.000	0.000	0.000	0.000
218	A	258	ILE	0	-0.007	0.008	52.064	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	259	ARG	1	0.866	0.915	55.603	0.004	0.004	0.000	0.000	0.000	0.000
220	A	260	TYR	0	0.014	0.008	59.240	0.000	0.000	0.000	0.000	0.000	0.000
221	A	261	PRO	0	0.018	-0.006	59.966	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	262	GLY	0	0.031	0.013	62.355	0.001	0.001	0.000	0.000	0.000	0.000
223	A	263	CYS	0	-0.132	-0.058	60.215	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	264	LEU	0	0.017	0.006	64.783	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	265	HIS	0	-0.026	0.014	65.962	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	266	GLY	0	0.103	0.035	65.096	0.001	0.001	0.000	0.000	0.000	0.000
227	A	267	THR	0	-0.030	-0.004	59.146	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	269	GLN	0	0.009	0.006	56.497	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	270	GLN	0	0.008	-0.010	51.300	0.001	0.001	0.000	0.000	0.000	0.000
230	A	271	PRO	0	0.007	-0.001	52.022	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	272	TRP	0	-0.028	-0.027	53.555	0.001	0.001	0.000	0.000	0.000	0.000
232	A	273	GLN	0	0.052	0.039	58.117	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	275	ASN	0	-0.027	-0.002	61.020	0.001	0.001	0.000	0.000	0.000	0.000
234	A	276	CYS	0	-0.049	-0.003	64.848	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	277	GLN	0	0.016	0.002	66.262	0.000	0.000	0.000	0.000	0.000	0.000
236	A	278	GLU	-1	-0.948	-0.983	68.374	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	279	GLY	0	0.016	0.014	71.629	0.000	0.000	0.000	0.000	0.000	0.000
238	A	280	TRP	0	0.001	0.002	71.311	0.000	0.000	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.007	0.002	72.478	0.001	0.001	0.000	0.000	0.000	0.000
240	A	282	GLY	0	0.034	0.013	72.462	0.000	0.000	0.000	0.000	0.000	0.000
241	A	283	LEU	0	-0.024	-0.018	65.677	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	PHE	0	0.005	-0.014	67.262	0.000	0.000	0.000	0.000	0.000	0.000
243	A	286	ASN	0	0.020	0.000	70.329	0.000	0.000	0.000	0.000	0.000	0.000
244	A	287	GLN	0	-0.033	-0.012	72.706	0.000	0.000	0.000	0.000	0.000	0.000
245	A	288	ASP	-1	-0.746	-0.847	75.332	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	289	LEU	0	-0.067	-0.025	77.336	0.000	0.000	0.000	0.000	0.000	0.000
247	A	290	ASN	0	-0.031	-0.027	77.446	0.000	0.000	0.000	0.000	0.000	0.000
248	A	291	TYR	0	-0.089	-0.052	78.053	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)