FMO DATABASE

FMODB ID: 1712Z

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	OptH
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	-4615577.20818
FMO2-HF: Nuclear repulsion	4490194.065296
FMO2-HF: Total energy	-125383.142885
FMO2-MP2: Total energy	-125751.071832

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.
-4.167	-8.623	8.127	1.912	-5.581	0.001

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 : 0.026 / q_NPA : 0.010

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	0.013	0.020	3.770	-2.058	-0.505	0.004	-0.692	-0.864	0.003
4	A	6	THR	0	-0.017	-0.018	6.212	0.122	0.122	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.003	0.018	8.680	-0.239	-0.239	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.869	0.912	11.547	-1.006	-1.006	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.053	0.017	14.326	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.847	-0.927	17.836	0.385	0.385	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.023	0.005	19.526	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.916	0.964	17.760	-0.591	-0.591	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.018	-0.014	11.011	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.044	-0.023	13.487	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.037	0.009	8.372	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.045	0.022	10.014	-0.169	-0.169	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.099	-0.047	9.985	-0.254	-0.254	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.045	0.017	10.046	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.034	0.000	12.028	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.015	0.005	7.733	0.147	0.147	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.039	0.029	10.550	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.001	-0.001	9.928	0.095	0.095	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.000	0.005	12.340	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.824	0.916	14.906	0.059	0.059	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.020	-0.014	17.024	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	26	ILE	0	0.022	0.018	20.140	0.017	0.017	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-1.003	-1.014	23.189	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.033	0.003	22.695	0.015	0.015	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.058	0.040	23.554	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.029	0.056	21.445	0.016	0.016	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.036	-0.001	17.463	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.036	-0.036	17.083	0.035	0.035	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.018	-0.005	13.217	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.873	-0.948	13.930	0.079	0.079	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.048	-0.013	10.696	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.009	-0.027	13.508	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.013	0.004	14.009	0.015	0.015	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.001	0.011	16.306	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.014	-0.009	18.906	0.055	0.055	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.042	0.021	20.730	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.035	0.036	24.008	0.016	0.016	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.025	0.017	26.789	0.009	0.009	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.020	-0.032	20.902	0.034	0.034	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.858	-0.926	23.790	0.352	0.352	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.010	-0.021	21.036	0.036	0.036	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.090	-0.048	22.986	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.055	0.014	21.217	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.024	-0.014	17.251	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.044	-0.023	20.818	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.039	-0.002	23.572	0.010	0.010	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.028	0.020	24.590	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.822	0.929	21.643	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.977	0.997	20.381	-0.204	-0.204	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.024	-0.022	14.744	0.048	0.048	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.030	-0.019	12.115	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.018	0.007	9.762	0.114	0.114	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.858	-0.933	7.583	1.025	1.025	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.055	0.025	3.000	-0.383	0.435	0.114	-0.306	-0.625	0.000
57	A	59	GLY	0	-0.069	-0.054	2.089	-2.394	-2.925	7.245	-4.213	-2.501	0.002
58	A	60	GLY	0	-0.015	0.002	2.485	6.011	-1.668	0.634	7.683	-0.638	-0.001
59	A	61	GLN	0	0.011	0.012	5.859	0.328	0.328	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.011	-0.003	7.482	0.240	0.240	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.014	0.010	8.032	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.054	-0.035	10.916	-0.073	-0.073	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.018	0.020	13.900	0.082	0.082	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.082	0.035	16.540	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.016	-0.002	19.821	0.041	0.041	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.028	0.003	18.720	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.762	-0.858	21.172	0.104	0.104	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.070	-0.047	22.209	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.936	0.971	21.747	-0.236	-0.236	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.929	0.975	22.437	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.965	0.971	22.881	-0.204	-0.204	0.000	0.000	0.000	0.000
72	A	74	GLN	0	-0.022	-0.009	23.457	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.008	-0.006	25.732	0.019	0.019	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.006	0.021	28.308	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.002	-0.014	30.584	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.876	-0.918	28.941	0.160	0.160	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.044	-0.023	24.624	0.021	0.021	0.000	0.000	0.000	0.000
78	A	80	MET	0	0.008	-0.010	23.723	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.966	1.004	18.737	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.052	-0.038	18.347	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.036	-0.026	18.047	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.007	-0.006	17.193	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.066	0.039	17.120	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.004	0.011	18.008	0.012	0.012	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.813	0.889	18.662	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.692	-0.822	17.623	0.089	0.089	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.870	0.915	19.749	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.147	-0.140	22.463	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.003	0.004	23.489	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.849	-0.920	25.100	0.084	0.084	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.058	-0.025	27.256	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.047	-0.031	25.501	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.838	-0.912	28.682	0.050	0.050	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.070	-0.036	30.998	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.041	0.021	33.550	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.001	0.009	36.031	0.004	0.004	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.021	-0.015	37.321	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.002	-0.022	38.362	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.029	-0.021	40.877	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.028	0.018	43.493	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.053	0.024	44.601	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.053	-0.033	44.393	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	TRP	0	-0.025	-0.031	39.030	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.893	0.929	44.491	0.017	0.017	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.056	-0.019	45.729	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.983	1.006	39.349	0.013	0.013	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.065	0.035	37.186	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.064	0.052	33.592	0.004	0.004	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.817	-0.905	31.791	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.055	-0.046	33.882	0.008	0.008	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.014	0.021	36.582	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.018	0.009	31.572	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.825	0.910	29.963	0.025	0.025	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.843	-0.896	33.363	0.012	0.012	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.019	-0.016	34.394	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.019	-0.013	29.716	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	ALA	0	-0.007	0.002	30.980	0.010	0.010	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.034	-0.003	32.041	0.009	0.009	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.002	-0.018	29.093	0.008	0.008	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.032	-0.006	28.107	0.011	0.011	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.024	-0.004	25.111	0.011	0.011	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.036	-0.020	24.131	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.023	0.001	25.646	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.907	0.955	21.546	0.091	0.091	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.018	0.009	26.241	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.928	-0.962	22.738	-0.151	-0.151	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.020	-0.009	27.555	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.011	-0.009	30.865	0.006	0.006	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.823	-0.883	33.454	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.969	0.966	36.398	0.092	0.092	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.871	-0.941	38.209	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.047	-0.044	34.912	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.006	-0.005	36.200	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.008	0.012	37.832	0.006	0.006	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.007	-0.015	40.763	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.032	-0.023	38.767	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.047	-0.025	43.975	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.051	0.000	46.676	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.032	0.004	39.385	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.031	0.000	44.242	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.004	0.009	39.364	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.961	-0.978	42.131	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	HIS	0	0.042	-0.016	42.641	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.098	-0.047	41.409	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.734	-0.815	38.502	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.045	0.005	33.642	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.013	-0.003	31.727	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	150	TYR	0	0.001	-0.007	29.275	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.843	-0.915	32.141	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.019	0.028	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.000	-0.025	31.549	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.020	0.039	32.415	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.848	0.923	34.567	0.011	0.011	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.014	0.008	36.737	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.023	-0.056	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.966	0.987	34.434	0.046	0.046	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.003	0.012	36.925	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.759	0.873	36.353	0.047	0.047	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.001	0.005	36.099	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.099	-0.045	31.523	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.008	-0.011	26.434	0.007	0.007	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.015	-0.001	27.762	0.004	0.004	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.012	-0.005	22.407	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.046	0.022	20.253	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	ASN	0	-0.003	-0.002	17.586	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.093	0.053	13.390	0.036	0.036	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.029	-0.041	15.307	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.048	-0.027	17.394	0.012	0.012	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.921	-0.960	19.804	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.014	0.004	22.408	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.025	-0.017	21.684	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.002	-0.006	24.997	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.045	0.010	24.877	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.868	0.934	27.557	0.114	0.114	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.044	0.030	26.195	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.046	0.036	23.074	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.015	-0.011	25.197	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.007	0.014	24.563	0.008	0.008	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.022	0.018	23.092	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.059	-0.023	18.114	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.824	-0.901	15.220	-0.703	-0.703	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.931	-0.964	17.813	-0.351	-0.351	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.059	-0.007	15.911	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.093	0.035	18.078	0.053	0.053	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.018	-0.017	18.803	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.068	-0.028	19.414	0.023	0.023	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.956	-0.980	16.914	-0.516	-0.516	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.001	-0.001	13.306	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.031	-0.013	13.923	-0.033	-0.033	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.002	-0.007	12.928	0.056	0.056	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.029	-0.018	16.975	0.047	0.047	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.014	-0.013	19.105	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.946	-0.945	21.812	-0.178	-0.178	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.043	-0.034	24.269	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.867	-0.929	26.902	-0.123	-0.123	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.960	-0.979	29.450	-0.148	-0.148	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.767	-0.864	32.692	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	200	PHE	0	-0.007	-0.033	34.608	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.809	0.885	34.310	0.094	0.094	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.949	-0.960	36.771	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.826	0.896	35.631	0.110	0.110	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.051	-0.053	39.622	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.079	0.047	42.858	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.995	-0.997	45.349	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.042	0.028	39.994	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.018	-0.010	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.037	0.012	45.380	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.823	0.868	48.459	0.030	0.030	0.000	0.000	0.000	0.000
209	A	230	SER	0	-0.004	-0.010	57.228	0.000	0.000	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.950	0.996	53.768	0.035	0.035	0.000	0.000	0.000	0.000
211	A	232	LYS	1	1.019	1.024	52.063	0.039	0.039	0.000	0.000	0.000	0.000
212	A	233	GLY	0	0.013	0.005	49.457	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.031	-0.013	47.549	0.001	0.001	0.000	0.000	0.000	0.000
214	A	235	ALA	0	0.056	0.041	42.916	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	THR	0	-0.011	-0.006	44.762	0.001	0.001	0.000	0.000	0.000	0.000
216	A	237	ASP	-1	-0.748	-0.866	39.252	-0.102	-0.102	0.000	0.000	0.000	0.000
217	A	238	SER	0	0.009	-0.009	41.367	0.001	0.001	0.000	0.000	0.000	0.000
218	A	239	ASP	-1	-0.851	-0.902	37.486	-0.116	-0.116	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.118	-0.050	40.898	0.001	0.001	0.000	0.000	0.000	0.000
220	A	241	THR	0	0.025	0.006	43.113	0.004	0.004	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.920	0.973	44.084	0.075	0.075	0.000	0.000	0.000	0.000
222	A	243	TYR	0	0.029	0.006	47.617	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	ARG	1	0.876	0.925	42.305	0.071	0.071	0.000	0.000	0.000	0.000
224	A	245	PRO	0	0.039	0.037	46.545	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	246	MET	0	0.005	0.022	42.165	0.001	0.001	0.000	0.000	0.000	0.000
226	A	247	ILE	0	-0.019	-0.015	46.882	0.000	0.000	0.000	0.000	0.000	0.000
227	A	248	ILE	0	-0.023	-0.015	43.054	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.013	0.007	47.289	0.000	0.000	0.000	0.000	0.000	0.000
229	A	250	ALA	0	0.018	0.010	48.327	0.000	0.000	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.785	-0.912	49.602	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.074	-0.055	51.642	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.898	0.958	54.153	0.022	0.022	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.099	0.058	48.163	0.000	0.000	0.000	0.000	0.000	0.000
234	A	255	THR	0	0.012	0.004	49.645	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	ALA	0	0.023	-0.004	50.297	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.923	0.959	47.256	0.052	0.052	0.000	0.000	0.000	0.000
237	A	258	ASP	-1	-0.722	-0.832	45.614	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	259	ALA	0	-0.046	-0.003	45.671	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	260	GLN	0	0.016	-0.009	45.360	0.001	0.001	0.000	0.000	0.000	0.000
240	A	261	ALA	0	0.000	0.016	42.061	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	262	ARG	1	1.002	1.016	41.319	0.041	0.041	0.000	0.000	0.000	0.000
242	A	263	ALA	0	-0.041	-0.021	41.517	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	264	LEU	0	0.019	0.000	39.063	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	265	ARG	1	0.793	0.873	36.328	0.052	0.052	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.881	-0.939	36.860	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	267	GLN	0	-0.030	-0.025	37.800	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	268	ARG	1	0.952	0.983	34.156	0.098	0.098	0.000	0.000	0.000	0.000
248	A	269	ARG	1	0.945	0.981	33.001	0.063	0.063	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.774	0.875	32.942	0.067	0.067	0.000	0.000	0.000	0.000
250	A	271	LEU	0	0.032	0.026	32.385	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	272	ALA	0	-0.018	-0.024	29.089	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.896	0.947	27.131	0.103	0.103	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.045	0.021	30.661	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	275	ILE	0	0.010	0.015	29.319	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.030	-0.024	25.704	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	277	PHE	0	0.045	0.017	23.001	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.808	-0.878	20.696	-0.231	-0.231	0.000	0.000	0.000	0.000
258	A	279	ALA	0	-0.004	-0.023	17.671	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	280	GLU	-1	-0.886	-0.941	14.015	-0.475	-0.475	0.000	0.000	0.000	0.000
260	A	281	ILE	0	-0.005	-0.020	10.290	0.011	0.011	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.880	-0.946	10.626	-1.124	-1.124	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.016	0.003	6.252	-0.174	-0.174	0.000	0.000	0.000	0.000
263	A	284	TRP	0	-0.047	-0.031	3.306	-1.280	-0.285	0.115	-0.452	-0.659	-0.002
264	A	285	THR	0	-0.037	-0.019	4.889	0.095	0.095	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.821	0.898	7.444	0.652	0.652	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.967	0.976	10.251	0.445	0.445	0.000	0.000	0.000	0.000
267	A	288	ASP	-1	-0.908	-0.949	12.136	-1.027	-1.027	0.000	0.000	0.000	0.000
268	A	289	GLY	0	0.015	0.011	8.422	-0.039	-0.039	0.000	0.000	0.000	0.000
269	A	290	GLN	0	-0.085	-0.047	7.592	-0.220	-0.220	0.000	0.000	0.000	0.000
270	A	291	LEU	0	0.005	0.009	5.321	-0.085	-0.037	-0.001	0.000	-0.046	0.000
271	A	292	TRP	0	0.033	0.017	9.014	0.100	0.100	0.000	0.000	0.000	0.000
272	A	293	MET	0	-0.024	-0.023	11.608	0.119	0.119	0.000	0.000	0.000	0.000
273	A	294	PRO	0	0.002	-0.003	14.660	-0.024	-0.024	0.000	0.000	0.000	0.000
274	A	295	ASN	0	0.037	0.003	18.260	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	296	LEU	0	0.004	0.014	15.479	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.021	-0.001	19.936	0.011	0.011	0.000	0.000	0.000	0.000
277	A	298	VAL	0	-0.006	-0.014	18.449	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	299	THR	0	-0.026	0.005	21.356	0.033	0.033	0.000	0.000	0.000	0.000
279	A	300	ILE	0	0.055	0.009	21.173	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.824	-0.882	22.403	-0.270	-0.270	0.000	0.000	0.000	0.000
281	A	302	ALA	0	0.044	0.017	23.398	-0.022	-0.022	0.000	0.000	0.000	0.000
282	A	303	SER	0	0.013	-0.029	25.514	0.027	0.027	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.873	0.957	26.429	0.246	0.246	0.000	0.000	0.000	0.000
284	A	305	TYR	0	-0.053	-0.049	26.192	0.009	0.009	0.000	0.000	0.000	0.000
285	A	306	ALA	0	-0.018	-0.010	30.125	0.007	0.007	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.024	0.025	26.797	0.006	0.006	0.000	0.000	0.000	0.000
287	A	308	LYS	1	0.900	0.968	24.871	0.286	0.286	0.000	0.000	0.000	0.000
288	A	309	THR	0	-0.028	-0.002	24.984	0.020	0.020	0.000	0.000	0.000	0.000
289	A	310	THR	0	0.004	-0.008	27.399	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.882	-0.964	26.045	-0.244	-0.244	0.000	0.000	0.000	0.000
291	A	312	LEU	0	-0.040	-0.006	23.532	0.021	0.021	0.000	0.000	0.000	0.000
292	A	313	LEU	0	-0.035	-0.018	23.169	-0.020	-0.020	0.000	0.000	0.000	0.000
293	A	314	VAL	0	0.012	0.026	17.089	0.013	0.013	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.002	0.004	20.486	0.010	0.010	0.000	0.000	0.000	0.000
295	A	316	LYS	1	0.968	0.960	17.963	0.175	0.175	0.000	0.000	0.000	0.000
296	A	317	VAL	0	0.005	0.029	12.412	-0.031	-0.031	0.000	0.000	0.000	0.000
297	A	318	THR	0	-0.009	-0.017	12.927	0.060	0.060	0.000	0.000	0.000	0.000
298	A	319	LEU	0	-0.017	0.003	7.664	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	320	ILE	0	0.012	0.000	9.369	0.138	0.138	0.000	0.000	0.000	0.000
300	A	321	LEU	0	-0.004	-0.006	5.921	-0.301	-0.301	0.000	0.000	0.000	0.000
301	A	322	ASN	0	-0.069	-0.038	8.618	0.234	0.234	0.000	0.000	0.000	0.000
302	A	323	ASP	-1	-0.878	-0.950	11.365	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	324	GLN	0	-0.073	-0.046	13.863	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	325	ASP	-1	-0.845	-0.914	12.369	-0.317	-0.317	0.000	0.000	0.000	0.000
305	A	326	GLY	0	-0.009	0.010	10.269	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	327	LEU	0	-0.025	-0.016	3.282	-0.444	-0.104	0.016	-0.108	-0.248	-0.001
307	A	328	LYS	1	0.930	0.996	7.261	0.633	0.633	0.000	0.000	0.000	0.000
308	A	329	THR	0	0.000	-0.041	8.877	0.074	0.074	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.862	0.965	10.871	0.361	0.361	0.000	0.000	0.000	0.000
310	A	331	VAL	0	0.013	-0.011	14.189	0.026	0.026	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.020	-0.014	16.543	0.009	0.009	0.000	0.000	0.000	0.000
312	A	333	LEU	0	-0.068	-0.046	19.465	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	334	ALA	0	0.060	0.037	22.607	0.014	0.014	0.000	0.000	0.000	0.000
314	A	335	PRO	0	0.037	0.027	26.202	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	336	ARG	1	0.919	0.938	27.528	0.185	0.185	0.000	0.000	0.000	0.000
316	A	337	GLU	-1	-0.982	-0.988	28.481	-0.115	-0.115	0.000	0.000	0.000	0.000
317	A	338	GLY	0	-0.020	-0.013	30.729	0.011	0.011	0.000	0.000	0.000	0.000
318	A	339	PHE	0	0.004	-0.019	26.133	0.008	0.008	0.000	0.000	0.000	0.000
319	A	340	LEU	0	-0.054	-0.015	29.961	0.003	0.003	0.000	0.000	0.000	0.000
320	A	341	VAL	0	0.029	0.009	31.848	0.006	0.006	0.000	0.000	0.000	0.000
321	A	342	PRO	0	-0.078	-0.028	34.513	0.002	0.002	0.000	0.000	0.000	0.000
322	A	343	VAL	0	0.012	0.008	38.318	0.002	0.002	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.847	-0.920	39.592	-0.055	-0.055	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.092	-0.082	41.846	0.002	0.002	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.914	-0.951	42.816	-0.026	-0.026	0.000	0.000	0.000	0.000

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