FMO DATABASE

FMODB ID: G63L1

Calculation Name: 1WRU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WRU

Chain ID: A

ChEMBL ID:

UniProt ID: P08558

Base Structure: X-ray

Registration Date: 2023-09-20

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4614133.766261
FMO2-HF: Nuclear repulsion	4488748.575215
FMO2-HF: Total energy	-125385.191046
FMO2-MP2: Total energy	-125752.852803

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-6.197	-8.298	7.031	0.634	-5.563	0.012

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.002

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	5	VAL	0	0.021	0.022	3.799	-2.284	-0.606	0.004	-0.782	-0.900	0.005
4	A	6	THR	0	-0.004	-0.011	6.593	0.049	0.049	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.003	0.016	9.091	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.816	0.858	11.538	-1.018	-1.018	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.058	0.019	14.688	-0.101	-0.101	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.773	-0.872	18.201	0.366	0.366	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.040	-0.007	19.881	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.860	0.939	18.360	-0.572	-0.572	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.012	-0.012	10.806	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.035	-0.018	13.881	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.022	0.001	8.493	0.210	0.210	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.037	0.020	9.994	-0.190	-0.190	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.102	-0.055	10.030	-0.294	-0.294	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.034	0.013	10.090	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.020	0.004	12.055	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.008	0.005	7.694	0.145	0.145	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.034	0.026	10.623	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.002	-0.006	9.902	0.073	0.073	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.011	0.020	12.432	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.779	0.871	14.755	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.026	0.001	17.108	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.002	0.001	20.214	0.014	0.014	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.897	-0.935	23.262	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.036	0.001	22.695	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.039	0.019	23.644	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.023	0.012	21.465	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.019	0.008	17.564	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.043	-0.055	17.194	0.027	0.027	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.026	-0.005	13.331	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.854	-0.914	14.008	0.159	0.159	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.043	-0.012	10.717	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.013	-0.028	13.583	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.019	0.016	14.070	0.038	0.038	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.001	0.005	16.360	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.014	-0.009	18.949	0.056	0.056	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.044	0.024	20.757	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.024	0.012	24.009	0.014	0.014	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.021	0.016	26.770	0.007	0.007	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.017	-0.013	20.841	0.034	0.034	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.805	-0.878	23.769	0.386	0.386	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.005	-0.010	20.951	0.040	0.040	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.088	-0.070	23.340	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.037	0.005	21.622	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.017	-0.009	17.380	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.043	-0.026	21.198	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.036	0.005	23.909	0.010	0.010	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.024	0.017	24.868	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.762	0.885	22.123	-0.313	-0.313	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.935	0.979	20.694	-0.194	-0.194	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.021	-0.022	14.882	0.045	0.045	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.027	-0.017	12.627	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.001	0.017	9.955	0.113	0.113	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.802	-0.871	7.594	1.047	1.047	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.051	0.019	3.043	-0.206	0.563	0.088	-0.283	-0.573	0.000
57	A	59	GLY	0	-0.064	-0.048	2.075	-2.431	-2.630	6.460	-3.955	-2.306	0.010
58	A	60	GLY	0	-0.017	0.003	2.665	3.376	-2.449	0.297	6.250	-0.722	-0.002
59	A	61	GLN	0	-0.008	0.002	5.686	0.465	0.465	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.014	-0.003	7.514	0.333	0.333	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.021	0.007	7.862	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.054	-0.037	10.925	-0.078	-0.078	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.007	0.014	14.051	0.072	0.072	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.049	0.027	16.689	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.013	0.009	19.999	0.036	0.036	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.030	-0.006	18.986	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.771	-0.863	21.442	0.146	0.146	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.060	-0.040	22.317	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.925	0.965	21.850	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.934	0.977	22.529	-0.175	-0.175	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.960	0.972	22.962	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.001	0.009	23.414	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.007	-0.007	25.788	0.019	0.019	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.017	0.022	28.363	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.003	-0.010	30.630	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.893	-0.925	29.150	0.180	0.180	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.030	-0.018	24.665	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	MET	0	0.003	-0.013	24.163	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.933	0.980	19.042	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.059	-0.042	18.568	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.027	-0.019	18.010	0.007	0.007	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.000	-0.001	17.267	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.062	0.038	17.219	0.015	0.015	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.003	0.005	18.111	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.800	0.857	18.773	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.663	-0.786	17.489	0.135	0.135	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.892	0.943	19.846	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.070	-0.057	22.538	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.006	0.005	23.512	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.861	-0.928	25.193	0.106	0.106	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.056	-0.025	27.616	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.044	-0.031	25.555	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.827	-0.882	28.606	0.081	0.081	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.045	-0.018	31.100	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.032	0.016	33.660	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.005	0.005	36.120	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.019	-0.018	37.382	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.037	-0.054	38.433	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.024	-0.018	40.941	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.028	0.018	43.576	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.061	0.026	44.629	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.066	-0.038	44.416	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	TRP	0	-0.018	-0.023	38.950	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.898	0.922	44.464	0.015	0.015	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.047	-0.022	45.596	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.980	1.010	39.541	0.011	0.011	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.044	0.017	36.982	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.080	0.057	33.528	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.822	-0.893	31.631	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.031	-0.031	33.824	0.009	0.009	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.003	0.016	36.525	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.024	0.008	31.571	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.805	0.892	29.377	0.033	0.033	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.821	-0.880	33.358	0.012	0.012	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.007	-0.008	34.475	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.033	-0.025	29.619	0.005	0.005	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.005	0.003	31.059	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.028	-0.001	32.148	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	TYR	0	-0.002	-0.016	29.239	0.009	0.009	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.040	-0.010	28.238	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.051	-0.030	25.038	0.009	0.009	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.050	-0.049	23.992	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.013	-0.013	25.637	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.809	0.889	20.410	0.104	0.104	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.005	-0.003	26.146	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.858	-0.916	22.778	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.021	-0.002	27.366	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.004	-0.006	30.746	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.817	-0.854	33.403	-0.095	-0.095	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.992	0.974	36.369	0.093	0.093	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.880	-0.946	38.273	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.018	-0.031	34.745	0.006	0.006	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.015	-0.012	36.261	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.016	0.011	37.663	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.010	-0.001	40.619	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.020	-0.012	38.775	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.012	-0.008	43.866	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.012	-0.003	46.609	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.011	0.010	39.646	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.024	0.000	44.188	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.011	0.019	39.404	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.939	-0.978	42.131	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.022	-0.011	42.669	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.094	-0.048	41.465	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.735	-0.813	38.580	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.035	-0.017	33.663	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.007	-0.005	31.830	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.008	-0.007	28.935	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.819	-0.888	32.138	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.007	0.020	35.440	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.000	-0.024	31.653	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.005	0.033	32.396	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.802	0.897	34.487	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.025	0.019	36.651	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.024	-0.053	32.921	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.949	0.981	34.534	0.032	0.032	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.002	0.014	36.825	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.741	0.857	36.252	0.043	0.043	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.006	0.008	36.020	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.087	-0.039	31.339	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.011	-0.009	26.669	0.008	0.008	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.021	-0.002	27.626	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.014	-0.007	22.286	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.022	0.008	20.148	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.004	0.003	17.600	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.092	0.053	13.356	0.041	0.041	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.052	-0.031	15.293	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.021	-0.021	17.439	0.009	0.009	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.834	-0.892	19.849	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.031	0.009	22.369	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.026	-0.018	21.474	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.010	-0.004	24.887	0.005	0.005	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.047	0.011	24.619	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.812	0.881	27.542	0.109	0.109	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.050	0.033	26.120	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.051	0.038	23.007	0.002	0.002	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.006	-0.009	25.108	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.003	0.010	24.556	0.007	0.007	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.024	0.021	23.015	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.035	-0.015	18.241	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.799	-0.893	15.520	-0.726	-0.726	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.881	-0.940	17.777	-0.315	-0.315	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.042	0.001	15.627	-0.059	-0.059	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.090	0.030	18.062	0.050	0.050	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.016	-0.013	18.815	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.058	-0.023	19.461	0.019	0.019	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.964	-0.981	16.975	-0.502	-0.502	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.007	-0.005	13.181	0.012	0.012	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.029	-0.013	13.941	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.010	0.006	13.071	0.050	0.050	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.040	-0.028	17.023	0.043	0.043	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.014	-0.011	19.136	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.939	-0.948	21.838	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.056	-0.033	24.254	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.877	-0.937	26.892	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.941	-0.967	29.451	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.753	-0.850	32.696	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	200	PHE	0	0.013	-0.007	34.622	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.809	0.880	33.937	0.069	0.069	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.870	-0.929	36.851	-0.045	-0.045	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.797	0.877	35.740	0.093	0.093	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.043	-0.037	39.652	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.082	0.047	42.889	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.940	-0.975	45.377	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.040	0.023	39.926	0.004	0.004	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.018	-0.005	45.673	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.004	0.032	45.273	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.739	0.875	48.519	0.022	0.022	0.000	0.000	0.000	0.000
209	A	230	SER	0	-0.008	-0.017	57.256	0.001	0.001	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.890	0.972	53.791	0.030	0.030	0.000	0.000	0.000	0.000
211	A	232	LYS	1	1.029	0.982	52.136	0.033	0.033	0.000	0.000	0.000	0.000
212	A	233	GLY	0	0.008	-0.011	49.513	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.051	-0.022	47.618	0.001	0.001	0.000	0.000	0.000	0.000
214	A	235	ALA	0	0.058	0.041	42.890	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	236	THR	0	0.023	0.012	44.774	0.003	0.003	0.000	0.000	0.000	0.000
216	A	237	ASP	-1	-0.791	-0.876	39.315	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	238	SER	0	0.009	-0.001	41.194	0.002	0.002	0.000	0.000	0.000	0.000
218	A	239	ASP	-1	-0.822	-0.878	37.270	-0.101	-0.101	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.099	-0.043	40.871	0.001	0.001	0.000	0.000	0.000	0.000
220	A	241	THR	0	0.019	0.004	43.093	0.003	0.003	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.932	0.973	43.999	0.062	0.062	0.000	0.000	0.000	0.000
222	A	243	TYR	0	-0.005	-0.006	47.637	0.000	0.000	0.000	0.000	0.000	0.000
223	A	244	ARG	1	0.843	0.901	42.146	0.057	0.057	0.000	0.000	0.000	0.000
224	A	245	PRO	0	0.024	0.035	46.578	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	246	MET	0	-0.003	0.015	42.324	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ILE	0	-0.018	-0.016	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	248	ILE	0	-0.003	-0.013	43.098	0.002	0.002	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.009	0.012	47.349	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	250	ALA	0	0.036	0.020	48.303	0.001	0.001	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.714	-0.866	49.673	-0.017	-0.017	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.064	-0.050	51.720	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.904	0.962	54.282	0.017	0.017	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.066	0.044	48.091	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	THR	0	-0.026	-0.030	49.731	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	ALA	0	-0.002	-0.017	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.971	0.979	47.394	0.048	0.048	0.000	0.000	0.000	0.000
237	A	258	ASP	-1	-0.715	-0.838	45.639	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	259	ALA	0	-0.027	-0.006	45.739	0.000	0.000	0.000	0.000	0.000	0.000
239	A	260	GLN	0	-0.003	-0.012	45.345	0.001	0.001	0.000	0.000	0.000	0.000
240	A	261	ALA	0	0.007	0.018	42.133	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	262	ARG	1	0.974	1.001	41.338	0.031	0.031	0.000	0.000	0.000	0.000
242	A	263	ALA	0	-0.032	-0.022	41.578	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	264	LEU	0	0.016	-0.001	39.055	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	265	ARG	1	0.800	0.873	36.413	0.039	0.039	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.791	-0.860	36.915	-0.050	-0.050	0.000	0.000	0.000	0.000
246	A	267	GLN	0	-0.026	-0.019	37.416	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	268	ARG	1	0.878	0.930	34.187	0.089	0.089	0.000	0.000	0.000	0.000
248	A	269	ARG	1	0.835	0.895	33.054	0.043	0.043	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.755	0.852	32.988	0.051	0.051	0.000	0.000	0.000	0.000
250	A	271	LEU	0	0.008	0.010	32.451	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	272	ALA	0	-0.022	-0.025	29.146	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.791	0.874	27.193	0.070	0.070	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.068	-0.015	30.697	0.000	0.000	0.000	0.000	0.000	0.000
254	A	275	ILE	0	0.007	0.012	29.445	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.038	-0.027	25.730	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	277	PHE	0	0.052	0.019	23.026	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.769	-0.853	20.189	-0.167	-0.167	0.000	0.000	0.000	0.000
258	A	279	ALA	0	-0.005	-0.013	17.728	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	280	GLU	-1	-0.791	-0.861	14.074	-0.354	-0.354	0.000	0.000	0.000	0.000
260	A	281	ILE	0	-0.012	-0.024	10.408	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.880	-0.938	10.298	-1.051	-1.051	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.015	0.012	6.275	-0.186	-0.186	0.000	0.000	0.000	0.000
263	A	284	TRP	0	-0.038	-0.038	3.151	-1.062	-0.037	0.140	-0.461	-0.704	0.000
264	A	285	THR	0	-0.031	-0.014	4.815	0.063	0.063	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.771	0.879	7.372	0.714	0.714	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.896	0.934	10.177	0.467	0.467	0.000	0.000	0.000	0.000
267	A	288	ASP	-1	-0.883	-0.939	12.221	-1.013	-1.013	0.000	0.000	0.000	0.000
268	A	289	GLY	0	0.019	0.012	8.475	-0.051	-0.051	0.000	0.000	0.000	0.000
269	A	290	GLN	0	-0.076	-0.032	7.613	-0.254	-0.254	0.000	0.000	0.000	0.000
270	A	291	LEU	0	0.016	0.015	5.254	-0.057	-0.006	-0.001	-0.002	-0.048	0.000
271	A	292	TRP	0	0.026	0.011	8.944	0.080	0.080	0.000	0.000	0.000	0.000
272	A	293	MET	0	-0.018	-0.015	11.538	0.133	0.133	0.000	0.000	0.000	0.000
273	A	294	PRO	0	0.007	0.001	14.624	-0.028	-0.028	0.000	0.000	0.000	0.000
274	A	295	ASN	0	0.006	-0.009	18.228	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	296	LEU	0	0.020	0.023	15.339	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.023	-0.001	19.858	0.016	0.016	0.000	0.000	0.000	0.000
277	A	298	VAL	0	-0.012	-0.018	18.002	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	299	THR	0	0.002	0.021	21.316	0.035	0.035	0.000	0.000	0.000	0.000
279	A	300	ILE	0	0.050	0.012	21.148	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.818	-0.897	22.391	-0.249	-0.249	0.000	0.000	0.000	0.000
281	A	302	ALA	0	0.029	0.007	23.400	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	303	SER	0	0.029	-0.008	25.522	0.027	0.027	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.863	0.954	26.357	0.215	0.215	0.000	0.000	0.000	0.000
284	A	305	TYR	0	-0.052	-0.049	26.323	0.010	0.010	0.000	0.000	0.000	0.000
285	A	306	ALA	0	-0.023	-0.013	30.148	0.007	0.007	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.017	0.021	26.784	0.005	0.005	0.000	0.000	0.000	0.000
287	A	308	LYS	1	0.878	0.957	24.640	0.277	0.277	0.000	0.000	0.000	0.000
288	A	309	THR	0	-0.049	-0.016	25.215	0.018	0.018	0.000	0.000	0.000	0.000
289	A	310	THR	0	0.001	-0.010	27.363	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.889	-0.960	25.991	-0.233	-0.233	0.000	0.000	0.000	0.000
291	A	312	LEU	0	-0.041	-0.009	23.538	0.020	0.020	0.000	0.000	0.000	0.000
292	A	313	LEU	0	-0.040	-0.020	23.113	-0.021	-0.021	0.000	0.000	0.000	0.000
293	A	314	VAL	0	0.020	0.025	17.019	0.015	0.015	0.000	0.000	0.000	0.000
294	A	315	SER	0	-0.003	-0.001	20.435	0.010	0.010	0.000	0.000	0.000	0.000
295	A	316	LYS	1	0.899	0.935	17.948	0.143	0.143	0.000	0.000	0.000	0.000
296	A	317	VAL	0	0.003	0.021	12.410	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	318	THR	0	-0.018	-0.027	13.417	0.051	0.051	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.008	0.008	7.560	-0.067	-0.067	0.000	0.000	0.000	0.000
299	A	320	ILE	0	-0.006	-0.007	9.427	0.143	0.143	0.000	0.000	0.000	0.000
300	A	321	LEU	0	0.000	-0.002	5.592	-0.226	-0.226	0.000	0.000	0.000	0.000
301	A	322	ASN	0	-0.050	-0.023	8.640	0.234	0.234	0.000	0.000	0.000	0.000
302	A	323	ASP	-1	-0.855	-0.933	11.346	0.078	0.078	0.000	0.000	0.000	0.000
303	A	324	GLN	0	-0.067	-0.044	13.843	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	325	ASP	-1	-0.830	-0.911	12.590	-0.258	-0.258	0.000	0.000	0.000	0.000
305	A	326	GLY	0	0.021	0.028	10.222	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	327	LEU	0	-0.021	-0.021	3.151	-0.518	-0.118	0.043	-0.133	-0.310	-0.001
307	A	328	LYS	1	0.891	0.957	7.222	0.407	0.407	0.000	0.000	0.000	0.000
308	A	329	THR	0	-0.009	-0.039	8.898	0.141	0.141	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.750	0.866	10.880	0.244	0.244	0.000	0.000	0.000	0.000
310	A	331	VAL	0	0.015	-0.006	14.295	0.030	0.030	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.004	-0.027	16.562	0.011	0.011	0.000	0.000	0.000	0.000
312	A	333	LEU	0	-0.076	-0.048	19.204	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	334	ALA	0	0.063	0.038	22.579	0.013	0.013	0.000	0.000	0.000	0.000
314	A	335	PRO	0	0.052	0.030	26.158	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	336	ARG	1	0.912	0.932	27.492	0.176	0.176	0.000	0.000	0.000	0.000
316	A	337	GLU	-1	-0.879	-0.924	28.422	-0.098	-0.098	0.000	0.000	0.000	0.000
317	A	338	GLY	0	-0.014	-0.011	30.671	0.010	0.010	0.000	0.000	0.000	0.000
318	A	339	PHE	0	-0.013	-0.026	26.097	0.010	0.010	0.000	0.000	0.000	0.000
319	A	340	LEU	0	-0.061	-0.013	29.902	0.002	0.002	0.000	0.000	0.000	0.000
320	A	341	VAL	0	0.005	-0.003	31.811	0.006	0.006	0.000	0.000	0.000	0.000
321	A	342	PRO	0	-0.053	-0.011	34.513	0.001	0.001	0.000	0.000	0.000	0.000
322	A	343	VAL	0	-0.003	-0.004	38.301	0.003	0.003	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.829	-0.899	40.054	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.079	-0.051	41.746	0.002	0.002	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.895	-0.946	42.724	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)